Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization diethofencarb CONF100 water EM64L-G16RevC.01 24-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 40 40 72 72 544 (5D, 7F) 6-311+G(d,p) 114 114 C1[X(C14H21NO4)] C1[X(C14H21NO4)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 246.15409999999986 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.851,-.0141,.1025;1.7247,1.6116,-.0606;3.6029,-.1434,.0299;-3.9152,-1.9962,.1406;-1.6681,-1.9181,.0932;-.3579,-1.4137,.0778;1.3121,.3283,-.0015;-4.0904,.7339,.0942;2.3403,-.6294,.0495;-.0188,-.058,.0095;.6594,-2.3555,.1293;1.9939,-1.966,.114;-4.638,.8147,-1.3156;-3.7582,2.0944,.666;-2.892,-1.3345,.1121;.7535,2.6505,-.11;4.681,-1.0685,.0819;1.4844,3.9691,-.163;5.9701,-.2856,.0453;-4.8068,.2329,.7481;-.7844,.697,-.0358;.4224,-3.411,.1836;2.7527,-2.7353,.1556;-1.7219,-2.9269,.1155;-4.8649,-.1686,-1.7266;-3.9341,1.3158,-1.9819;-5.564,1.39,-1.3127;-3.0461,2.6321,.0373;-4.6675,2.6917,.7277;-3.3447,2.0155,1.6716;.1072,2.6067,.7728;.1169,2.5308,-.9926;4.6287,-1.7591,-.7664;4.6224,-1.6661,.9978;2.1038,4.1206,.7212;2.1158,4.0429,-1.0485;.7579,4.7801,-.2034;6.0604,.2956,-.8726;6.0525,.391,.8961;6.8119,-.9762,.0861; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4718637/Gau-4898.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4718637/" chk=/home/apulgar/almacen/pesticidas/B/diethofencarb/gaussian/water/CONF100/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization diethofencarb CONF100 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 8 15 7 16 9 17 15 6 15 24 10 11 9 10 13 14 20 12 21 12 22 23 25 26 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.4477 1.3211 1.3493 1.423 1.3531 1.4215 1.2188 1.404 1.3561 1.0105 1.3991 1.3874 1.406 1.3859 1.5145 1.5127 1.0917 1.3822 1.0762 1.3902 1.0832 1.0814 1.0896 1.0911 1.0902 1.0915 1.0897 1.0902 1.5085 1.0949 1.0949 1.5086 1.0951 1.0952 1.0901 1.0901 1.0896 1.0901 1.0901 1.0896 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 7 9 6 6 15 5 5 10 2 2 9 1 1 1 13 13 14 3 3 7 6 6 7 6 6 12 9 9 11 8 8 8 25 25 26 8 8 8 28 28 29 1 1 4 2 2 2 18 18 31 3 3 3 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 16 17 15 24 24 10 11 11 9 10 10 13 14 20 14 20 20 7 12 12 7 21 21 12 22 22 11 23 23 25 26 27 26 27 27 28 29 30 29 30 30 4 5 5 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 119.3304 119.1596 118.2556 133.4561 114.1185 112.4093 125.0898 116.1035 118.8061 115.2054 123.9907 120.8039 110.0259 105.93 108.7408 112.5349 110.1734 109.2931 115.9219 125.5828 118.4953 120.2151 120.6207 119.1642 120.8839 120.1938 118.9223 120.7951 120.9218 118.2831 112.2206 111.0847 109.4329 108.5773 107.4754 107.8926 111.6302 109.3384 111.5236 107.8769 108.6345 107.6923 124.6706 113.6997 121.629 107.9795 110.2244 110.1819 110.4436 110.4238 107.5988 108.0274 110.2297 110.1915 110.4364 110.4389 107.5282 111.61 111.6186 109.1942 108.6834 107.7891 107.7994 111.5861 111.5716 109.2901 108.6619 107.7836 107.8035 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 15 15 15 8 8 16 16 7 7 7 17 17 9 9 9 15 15 24 24 6 6 24 24 5 5 11 11 5 5 10 10 2 2 10 10 2 2 9 9 1 1 1 14 14 14 20 20 20 1 1 1 13 13 13 20 20 20 3 3 7 7 6 6 22 22 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 8 8 15 15 7 7 16 16 16 9 9 17 17 17 6 6 6 6 15 15 15 15 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 14 20 4 5 9 10 18 31 32 7 12 19 33 34 10 11 10 11 1 4 1 4 7 21 7 21 12 22 12 22 3 12 3 12 6 21 6 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 23 11 23 9 23 9 23 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -81.6561 156.4579 39.092 -1.4833 178.8007 -179.7578 0.2684 179.7062 58.9821 -59.6191 179.8858 -0.1399 179.9249 59.1768 -59.3466 -3.4821 176.8204 178.1235 -1.574 0.6958 -179.0299 179.1107 -0.615 -179.9052 0.0505 -0.2152 179.7405 179.7359 -0.3481 0.0184 179.9343 -0.1403 179.8834 179.8344 -0.1419 -179.7478 0.2958 0.2798 -179.6766 61.4811 -60.2774 -179.3028 179.3538 57.5953 -61.4301 -58.4014 179.84 60.8147 63.2842 -177.4321 -58.4439 -56.9802 62.3036 -178.7083 -179.7207 -60.437 58.5512 179.9698 0.0801 -0.0565 -179.9462 0.1182 -179.9893 -179.7988 0.0937 -61.0436 60.801 179.8877 59.5435 -178.612 -59.5252 178.4331 -59.7224 59.3644 -60.9911 60.7752 179.8999 59.628 -178.6058 -59.481 178.435 -59.7987 59.326 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 563 A 544 A 852 563 1475.9038578839 40 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= 544 RedAO= T EigKep= 1.44D-06 NBF= 544 NBsUse= 541 1.00D-06 EigRej= 9.54D-07 NBFU= 541 Berny optimization. local minimum Step number 30 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00262 0.00331 0.00382 0.00497 0.00648 0.00654 0.01229 0.01431 0.01533 0.01810 0.02055 0.02136 0.02189 0.02203 0.02218 0.02227 0.02262 0.02279 0.02296 0.02411 0.02670 0.02864 0.03974 0.05424 0.05482 0.05535 0.05551 0.05631 0.05697 0.05723 0.05732 0.05858 0.05880 0.05911 0.05912 0.05923 0.08189 0.09397 0.11363 0.11418 0.13615 0.13657 0.14619 0.15615 0.15830 0.15892 0.15996 0.15999 0.16000 0.16002 0.16008 0.16012 0.16016 0.16060 0.16082 0.16123 0.16156 0.16319 0.17878 0.19228 0.21659 0.22003 0.22577 0.22726 0.23690 0.24367 0.24856 0.24965 0.25003 0.25476 0.27736 0.29550 0.31194 0.31501 0.32096 0.32702 0.34019 0.34220 0.34240 0.34291 0.34555 0.34605 0.34698 0.34748 0.34787 0.34797 0.34799 0.34803 0.34846 0.34855 0.34866 0.34935 0.35034 0.35468 0.35666 0.35989 0.36516 0.38164 0.40060 0.41717 0.42355 0.42633 0.44129 0.45931 0.46161 0.48535 0.49005 0.49922 0.50991 0.59249 0.60774 0.63689 0.69518 0.95944 -8.58830716e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.77884 2.52504 2.58520 2.73185 2.58946 2.72802 2.32676 2.68814 2.57552 1.91172 2.64893 2.62629 2.67311 2.62512 2.87011 2.86712 2.06156 2.62751 2.03609 2.64353 2.04820 2.04280 2.06280 2.06656 2.06563 2.06626 2.06487 2.06409 2.85861 2.06893 2.06930 2.85914 2.06919 2.06933 2.06528 2.06524 2.06569 2.06532 2.06534 2.06570 2.07634 2.06769 2.06622 2.25360 2.03158 1.98075 2.12115 2.07052 2.09035 2.02325 2.16255 2.09736 1.90444 1.83419 1.87475 1.98406 1.93146 1.92923 2.02206 2.18378 2.07734 2.09809 2.08739 2.09770 2.09614 2.09654 2.09051 2.10652 2.10062 2.07594 1.93718 1.92529 1.91198 1.90198 1.89286 1.89373 1.93037 1.91041 1.93454 1.89330 1.89965 1.89474 2.17369 1.97487 2.13461 1.87419 1.90621 1.90559 1.94023 1.94192 1.89520 1.87439 1.90612 1.90611 1.94094 1.94053 1.89529 1.93597 1.93503 1.90901 1.89948 1.89149 1.89181 1.93526 1.93508 1.91020 1.89917 1.89158 1.89150 -1.47101 2.67842 0.62356 0.04703 -3.09019 3.08758 -0.06082 -3.08783 1.08958 -0.98036 -3.13857 0.00242 3.14042 1.03372 -1.03658 0.71840 -2.47541 -2.63664 0.45274 -0.03821 3.10764 -2.97142 0.17443 3.12212 -0.02436 0.03332 -3.11316 -3.09999 0.04202 -0.00967 3.13235 -0.00037 -3.14139 -3.13542 0.00674 3.11682 -0.01986 -0.03186 3.11465 1.05421 -1.05573 -3.13919 3.09499 0.98506 -1.09841 -1.00505 -3.11498 1.08473 1.06714 -3.13095 -1.04149 -1.01415 1.07094 -3.12279 3.08470 -1.11339 0.97606 -3.12401 0.00202 0.01696 -3.14020 -0.01555 3.14139 3.12562 -0.00062 -1.05493 1.05757 -3.14036 1.02921 -3.14147 -1.05623 -3.13930 -1.02679 1.05846 -1.05703 1.05465 3.14030 1.02753 3.13921 -1.05833 -3.14133 -1.02966 1.05600 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -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 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0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 -0.00007 0.00009 -0.00010 0.00004 -0.00001 -0.00002 0.00000 -0.00002 0.00001 -0.00005 0.00007 -0.00002 0.00001 0.00007 -0.00004 -0.00001 -0.00001 -0.00001 0.00002 -0.00006 0.00004 -0.00002 -0.00002 0.00004 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00003 0.00004 -0.00002 -0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00002 0.00002 -0.00002 -0.00000 -0.00002 -0.00004 0.00003 0.00001 0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00001 0.00001 -0.00003 -0.00002 0.00003 0.00002 -0.00000 0.00000 -0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00010 0.00007 0.00006 -0.00012 -0.00015 0.00002 -0.00002 -0.00003 -0.00002 -0.00005 0.00006 0.00008 -0.00007 -0.00009 -0.00006 -0.00018 -0.00019 -0.00011 -0.00011 0.00007 0.00003 -0.00001 -0.00004 0.00002 0.00002 0.00002 0.00003 -0.00002 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-0.00001 -0.00001 0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00001 -0.00002 -0.00000 -0.00002 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00001 0.00002 0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00002 0.00001 0.00002 -0.00001 0.00000 -0.00001 -0.00001 0.00024 0.00023 0.00024 -0.00027 -0.00024 0.00017 0.00015 -0.00010 -0.00010 -0.00011 0.00011 0.00014 -0.00010 -0.00011 -0.00010 -0.00013 -0.00011 -0.00021 -0.00020 -0.00007 -0.00004 0.00001 0.00004 0.00001 0.00002 0.00000 0.00001 -0.00002 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 0.00004 0.00000 0.00002 0.00002 -0.00000 -0.00001 0.00021 0.00019 0.00022 0.00026 0.00023 0.00027 0.00023 0.00021 0.00024 -0.00002 -0.00002 -0.00003 -0.00005 -0.00006 -0.00006 -0.00003 -0.00004 -0.00005 -0.00004 -0.00004 -0.00001 -0.00000 0.00001 0.00000 0.00001 0.00000 -0.00010 -0.00008 -0.00010 -0.00010 -0.00009 -0.00010 -0.00010 -0.00008 -0.00009 0.00002 0.00004 0.00003 0.00000 0.00002 0.00002 0.00003 0.00005 0.00004 2.77883 2.52507 2.58521 2.73187 2.58945 2.72804 2.32674 2.68815 2.57551 1.91172 2.64893 2.62629 2.67310 2.62513 2.87010 2.86713 2.06157 2.62749 2.03609 2.64352 2.04820 2.04281 2.06280 2.06656 2.06562 2.06626 2.06487 2.06408 2.85860 2.06892 2.06929 2.85913 2.06919 2.06933 2.06527 2.06524 2.06569 2.06532 2.06534 2.06570 2.07630 2.06773 2.06617 2.25362 2.03156 1.98073 2.12115 2.07051 2.09036 2.02321 2.16259 2.09736 1.90446 1.83423 1.87472 1.98405 1.93147 1.92922 2.02207 2.18375 2.07736 2.09807 2.08738 2.09772 2.09614 2.09655 2.09050 2.10651 2.10063 2.07594 1.93723 1.92528 1.91197 1.90198 1.89285 1.89371 1.93038 1.91043 1.93455 1.89328 1.89964 1.89472 2.17367 1.97489 2.13462 1.87420 1.90621 1.90559 1.94023 1.94191 1.89522 1.87439 1.90610 1.90609 1.94095 1.94054 1.89530 1.93598 1.93504 1.90902 1.89948 1.89148 1.89179 1.93527 1.93510 1.91020 1.89918 1.89157 1.89149 -1.47077 2.67865 0.62380 0.04676 -3.09043 3.08775 -0.06067 -3.08793 1.08948 -0.98048 -3.13846 0.00256 3.14031 1.03361 -1.03667 0.71827 -2.47552 -2.63685 0.45254 -0.03828 3.10761 -2.97141 0.17448 3.12213 -0.02435 0.03332 -3.11315 -3.10001 0.04201 -0.00967 3.13235 -0.00035 -3.14140 -3.13539 0.00674 3.11684 -0.01984 -0.03186 3.11465 1.05442 -1.05554 -3.13897 3.09525 0.98529 -1.09814 -1.00482 -3.11478 1.08498 1.06713 -3.13097 -1.04152 -1.01420 1.07088 -3.12285 3.08466 -1.11344 0.97602 -3.12405 0.00198 0.01695 -3.14020 -0.01554 3.14140 3.12563 -0.00062 -1.05503 1.05749 -3.14046 1.02910 -3.14156 -1.05633 -3.13939 -1.02687 1.05836 -1.05701 1.05469 3.14033 1.02754 3.13923 -1.05831 -3.14130 -1.02961 1.05604 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.000968 0.000200 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.348492e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 8 15 7 16 9 17 15 6 15 24 10 11 9 10 13 14 20 12 21 12 22 23 25 26 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.4705 1.3362 1.368 1.4456 1.3703 1.4436 1.2313 1.4225 1.3629 1.0116 1.4018 1.3898 1.4145 1.3892 1.5188 1.5172 1.0909 1.3904 1.0775 1.3989 1.0839 1.081 1.0916 1.0936 1.0931 1.0934 1.0927 1.0923 1.5127 1.0948 1.095 1.513 1.095 1.095 1.0929 1.0929 1.0931 1.0929 1.0929 1.0931 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 7 9 6 6 15 5 5 10 2 2 9 1 1 1 13 13 14 3 3 7 6 6 7 6 6 12 9 9 11 8 8 8 25 25 26 8 8 8 28 28 29 1 1 4 2 2 2 18 18 31 3 3 3 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 16 17 15 24 24 10 11 11 9 10 10 13 14 20 14 20 20 7 12 12 7 21 21 12 22 22 11 23 23 25 26 27 26 27 27 28 29 30 29 30 30 4 5 5 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.9657 118.4696 118.386 129.1219 116.4008 113.4884 121.5328 118.6319 119.768 115.9237 123.9051 120.1701 109.1161 105.0914 107.4153 113.6785 110.6647 110.5366 115.8557 125.1215 119.0228 120.2116 119.5987 120.1891 120.0997 120.1229 119.7774 120.6949 120.3568 118.9424 110.9923 110.3112 109.5484 108.9754 108.4527 108.5025 110.6021 109.4586 110.8408 108.4783 108.8418 108.5604 124.5433 113.1519 122.3043 107.3834 109.2179 109.1825 111.167 111.2639 108.5872 107.3944 109.2129 109.212 111.2075 111.1839 108.5922 110.9227 110.8692 109.3783 108.832 108.3745 108.3927 110.8821 110.8718 109.4465 108.8145 108.3796 108.375 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 15 15 15 8 8 16 16 7 7 7 17 17 9 9 9 15 15 24 24 6 6 24 24 5 5 11 11 5 5 10 10 2 2 10 10 2 2 9 9 1 1 1 14 14 14 20 20 20 1 1 1 13 13 13 20 20 20 3 3 7 7 6 6 22 22 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 8 8 8 15 15 7 7 16 16 16 9 9 17 17 17 6 6 6 6 15 15 15 15 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 13 14 20 4 5 9 10 18 31 32 7 12 19 33 34 10 11 10 11 1 4 1 4 7 21 7 21 12 22 12 22 3 12 3 12 6 21 6 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 23 11 23 9 23 9 23 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -84.2827 153.4623 35.7276 2.6948 -177.0547 176.9055 -3.4846 -176.9194 62.4282 -56.1707 -179.8266 0.1385 179.9327 59.2279 -59.3914 41.1612 -141.8304 -151.0683 25.9401 -2.1893 178.0548 -170.2498 9.9943 178.8843 -1.3959 1.9093 -178.3709 -177.6166 2.4078 -0.554 179.4704 -0.021 -179.9884 -179.6465 0.3861 178.5804 -1.1378 -1.8254 178.4565 60.4015 -60.4886 -179.8626 177.3299 56.4397 -62.9342 -57.5853 -178.4754 62.1506 61.1428 -179.39 -59.673 -58.1066 61.3606 -178.9225 176.7401 -63.7927 55.9243 -178.9924 0.1159 0.9717 -179.92 -0.8907 179.9885 179.0849 -0.0358 -60.4431 60.5945 -179.9296 58.9692 -179.9931 -60.5173 -179.8684 -58.8307 60.6451 -60.5631 60.4269 179.9259 58.8734 179.8634 -60.6376 -179.9849 -58.9949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0356791412 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 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3.074555 2.508464 5.537254 5.776962 7.064162 1.777480 0.000000 9.482594 5.761469 3.336054 10.811731 8.604114 7.219050 5.694580 10.741436 4.525028 6.934105 6.353421 4.958349 11.244482 10.607361 9.670742 7.143395 2.141332 7.358331 1.093124 11.502410 7.834265 6.899228 4.451232 8.921546 11.458684 10.613356 12.216647 9.910160 11.602944 10.405268 7.716541 7.667068 2.497858 2.496692 7.065956 7.013958 8.446979 1.772793 1.772751 0.000000 C14H21NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7586,-.1173,.1303;-1.7207,1.6044,-.3788;-3.5158,-.1788,.2625;3.9787,-1.7853,-.8165;1.7069,-1.8637,-.8284;.3866,-1.4305,-.5239;-1.2859,.308,-.3374;3.9617,.6566,.4708;-2.2577,-.6595,.0098;.0174,-.0816,-.6191;-.5657,-2.3842,-.185;-1.8854,-1.9977,.0715;4.5379,.1322,1.7745;3.4955,2.0984,.547;2.8975,-1.2781,-.5168;-.7582,2.6454,-.6611;-4.5495,-1.1187,.6256;-1.4846,3.9692,-.5705;-5.8211,-.3293,.8473;4.6747,.5275,-.3447;.7518,.6521,-.9077;-.2884,-3.4299,-.1182;-2.6109,-2.7551,.3334;1.8013,-2.8092,-1.1755;4.8152,-.9197,1.6844;3.8086,.2397,2.5823;5.4318,.7045,2.0358;2.738,2.2172,1.3265;4.3442,2.7431,.7878;3.0734,2.4213,-.4073;-.3426,2.4902,-1.662;.0569,2.589,.068;-4.2499,-1.6505,1.5346;-4.6726,-1.8486,-.1814;-2.2982,4.0186,-1.2986;-1.8973,4.1192,.4303;-.7846,4.7822,-.7803;-5.6928,.3976,1.6533;-6.1138,.201,-.0624;-6.6294,-1.0114,1.1238; 0.5534290 0.1946383 0.1558637 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= 559 559 559 559 559 MxSgAt= 40 MxSgA2= 40. 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= 544 RedAO= T EigKep= 1.27D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 9.72D-07 NBFU= 542 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= 558 558 558 558 558 MxSgAt= 40 MxSgA2= 40. 1 -6.23482994e-01 6.98287018e-01 2.58957948e-02 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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007642216 0.009192044 0.000311070 0.008117530 0.006935397 -0.000334863 0.005818326 0.008375928 -0.000384041 -0.017317881 -0.010237706 0.000635719 -0.001228286 -0.005488633 -0.000292620 0.003905028 0.002240806 0.000045204 -0.001697867 -0.007422980 0.000332317 -0.009134923 0.005691960 0.001152211 -0.007166909 -0.001850347 0.000010587 -0.005615788 0.004290125 -0.000280590 0.000896326 -0.005380398 0.000366287 0.003302394 -0.006353473 0.000339329 -0.002355297 -0.000620113 -0.004115461 0.000846977 0.003709431 0.002081294 0.009293485 -0.000143347 -0.000505654 -0.007963808 0.008278636 -0.000468175 0.008850905 -0.007301290 0.000482125 0.000719660 0.003075461 -0.000081200 0.003042186 0.000809306 -0.000040669 0.001326294 -0.002122605 -0.000091473 -0.000543515 -0.001520808 0.000227956 -0.000566257 -0.001023884 -0.000016303 0.000641778 0.000733049 -0.000042242 -0.001339601 -0.001057740 -0.000001610 0.000843346 -0.002237708 0.000684997 0.002188088 0.000702427 -0.000117418 -0.001622029 0.001375578 0.000644147 0.001491404 -0.000559305 -0.001417763 -0.002021330 0.000860616 -0.000300466 0.001060426 -0.001408258 0.001199731 0.000407963 -0.001247957 0.001187067 0.000356098 -0.001335780 -0.001094383 -0.001255425 0.000303589 -0.001267046 -0.001245028 0.000421075 0.001182203 0.001232318 -0.000931257 0.001764387 0.001238936 -0.001077195 -0.001685178 -0.001947845 0.001785098 -0.000094313 -0.001041415 0.001118458 -0.001796547 -0.001018422 0.001291954 0.001660365 0.001859942 -0.001870153 0.000121020 0.017317881 0.003747507 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -902.112230425355 -902.112231272826 -0.000000847472 -902.112231279445 -0.000000006619 -902.112231281689 -0.000000002244 -902.112231282369 -0.000000000680 -902.112231282317 0.000000000052 -902.112231282389 -0.000000000072 -902.112231282 7 8.982996349201e+02 -5.052183992018e+03 1.778748944930e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323975912 LenY= 11323658380 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) PT66229.500S 2023-01-24T05:26:32.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.086842 -0.237005 -0.244742 -0.461464 -0.385622 0.401726 -0.525392 -0.130803 -0.262787 0.501817 -0.960723 0.418618 -0.363129 -0.564051 0.446419 0.004269 0.009182 -0.681130 -0.643323 0.187588 0.210036 0.154866 0.176572 0.381711 0.162443 0.161102 0.165446 0.167012 0.166581 0.168372 0.180160 0.182200 0.174424 0.174660 0.155600 0.154754 0.167304 0.154402 0.154289 0.165461 -0.00000 -19.16759 -19.15748 -19.15587 -19.10901 -14.35314 -10.33481 -10.24018 -10.23605 -10.23323 -10.22210 -10.22089 -10.22038 -10.17727 -10.17522 -10.17388 -10.15764 -10.15744 -10.15734 -10.15645 -1.11808 -1.07762 -1.05692 -1.02483 -0.94912 -0.85547 -0.79722 -0.78297 -0.76904 -0.74567 -0.72619 -0.69252 -0.66754 -0.64209 -0.63153 -0.61184 -0.59009 -0.56846 -0.55614 -0.54095 -0.52820 -0.49681 -0.49266 -0.48710 -0.48133 -0.47774 -0.47030 -0.45096 -0.44644 -0.43221 -0.42395 -0.41465 -0.40216 -0.40029 -0.39483 -0.38992 -0.38736 -0.38211 -0.38154 -0.37684 -0.37137 -0.36463 -0.35927 -0.34412 -0.34117 -0.33505 -0.33290 -0.32071 -0.31130 -0.29958 -0.28912 -0.24570 -0.21008 -0.01343 -0.00866 0.00485 0.01364 0.01697 0.02532 0.02821 0.02977 0.03477 0.04102 0.04178 0.04653 0.04848 0.05245 0.05875 0.06136 0.06266 0.06644 0.06893 0.07905 0.08001 0.08244 0.08770 0.08970 0.09502 0.09567 0.10191 0.10332 0.10703 0.11328 0.11456 0.11638 0.12343 0.12516 0.12980 0.13852 0.13958 0.14310 0.14608 0.14745 0.15044 0.15398 0.15619 0.15777 0.16189 0.16762 0.16999 0.17594 0.17896 0.18096 0.18433 0.18625 0.19187 0.19550 0.19766 0.20160 0.21072 0.21275 0.21460 0.21855 0.22064 0.22195 0.22630 0.22785 0.23061 0.23275 0.23714 0.23804 0.24267 0.24455 0.24906 0.25026 0.25166 0.25645 0.25922 0.26244 0.26586 0.26702 0.26919 0.27131 0.27590 0.28219 0.28300 0.28689 0.29113 0.29412 0.29471 0.30162 0.30455 0.30967 0.31667 0.32224 0.32419 0.32993 0.33812 0.34392 0.34742 0.35433 0.35783 0.35956 0.36167 0.36942 0.37726 0.38319 0.38647 0.39396 0.39857 0.40358 0.40812 0.41668 0.41857 0.42225 0.43090 0.43879 0.44883 0.45461 0.45622 0.46802 0.48765 0.49174 0.49492 0.49983 0.52079 0.52583 0.52681 0.53716 0.53902 0.55007 0.55641 0.56279 0.56842 0.56970 0.57402 0.58013 0.58489 0.59462 0.60612 0.61058 0.61664 0.62325 0.63050 0.63655 0.64349 0.64762 0.65452 0.65733 0.66137 0.66892 0.67139 0.67279 0.67977 0.68173 0.68499 0.69348 0.69727 0.70027 0.70563 0.71199 0.71945 0.72962 0.73502 0.73574 0.74338 0.74882 0.75664 0.76277 0.76408 0.77483 0.77737 0.78258 0.79437 0.80417 0.81482 0.82644 0.83523 0.85762 0.86385 0.86719 0.88831 0.89706 0.91375 0.91470 0.92768 0.93429 0.94106 0.95142 0.95810 0.96663 0.98117 0.99419 1.00011 1.01255 1.01489 1.02129 1.03130 1.03796 1.04192 1.05116 1.06018 1.07819 1.09001 1.09952 1.11770 1.12649 1.14288 1.15017 1.16472 1.17845 1.19071 1.20636 1.22130 1.23215 1.24058 1.24571 1.25699 1.26304 1.26677 1.27660 1.28380 1.28991 1.29354 1.30307 1.32112 1.33702 1.36133 1.36373 1.41173 1.41317 1.43403 1.46020 1.46405 1.46654 1.47140 1.47581 1.48879 1.49397 1.51949 1.52899 1.53454 1.53700 1.54698 1.55051 1.55383 1.56000 1.57070 1.57446 1.57795 1.58244 1.58821 1.58871 1.59555 1.59803 1.60111 1.60900 1.61609 1.62397 1.63428 1.64781 1.65343 1.66534 1.66998 1.67163 1.68334 1.68581 1.68847 1.69934 1.70766 1.71606 1.73169 1.73731 1.74245 1.74422 1.76458 1.78972 1.79701 1.80672 1.81876 1.82549 1.84355 1.84510 1.86323 1.86740 1.86980 1.87652 1.88269 1.88994 1.91692 1.92671 1.93796 1.94558 1.95421 1.97238 1.98029 1.99402 2.00658 2.01691 2.02362 2.04443 2.05550 2.06640 2.07118 2.08286 2.10558 2.12555 2.12801 2.14193 2.14576 2.16736 2.17920 2.20062 2.20911 2.23708 2.24214 2.25296 2.26242 2.27253 2.28007 2.30367 2.31839 2.32378 2.35328 2.36214 2.37491 2.38405 2.38927 2.42915 2.45702 2.46329 2.46838 2.47504 2.48035 2.49126 2.50886 2.52183 2.52799 2.53290 2.53698 2.54808 2.55669 2.56056 2.56769 2.58852 2.59048 2.59583 2.60147 2.60646 2.61043 2.61950 2.63474 2.64097 2.65524 2.65939 2.67305 2.67582 2.67792 2.68511 2.69501 2.71310 2.72463 2.73136 2.75349 2.75580 2.77069 2.77623 2.80307 2.81498 2.82015 2.82895 2.83870 2.84889 2.86640 2.87713 2.89959 2.91441 2.92838 2.93135 2.93802 2.94657 2.94939 2.97829 3.00818 3.01833 3.05906 3.06547 3.07059 3.07723 3.09522 3.10630 3.11159 3.13827 3.16630 3.17731 3.18640 3.20796 3.23931 3.26817 3.28900 3.31062 3.32791 3.33455 3.35575 3.38994 3.39998 3.42133 3.42492 3.45793 3.50994 3.58152 3.61497 3.65739 3.74089 3.79003 3.80434 3.81144 3.81497 3.81992 3.82117 3.82189 3.82264 3.82533 3.84752 3.85897 3.91267 3.96444 4.02079 4.03007 4.07077 4.11881 4.12422 4.16889 4.18846 4.20610 4.26213 4.27642 4.32511 4.33552 4.79952 4.86286 5.01486 5.01953 5.06889 5.08067 5.09090 5.20821 5.32406 5.39608 5.48588 5.69691 5.75957 5.88459 5.89098 23.61082 23.80765 23.84447 23.86510 23.88538 23.92357 23.94315 23.97727 23.98040 23.98737 24.00180 24.05226 24.09827 24.18076 35.63946 49.91631 49.93833 50.01398 50.02394 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.069579 -0.243972 -0.253645 -0.471522 -0.345245 -0.029442 -0.377403 -0.183807 -0.277353 0.798688 -0.903699 0.400559 -0.356616 -0.539847 0.360872 0.000490 0.034902 -0.678959 -0.637142 0.190750 0.186837 0.163062 0.181300 0.375792 0.159636 0.162204 0.168316 0.168537 0.168961 0.164118 0.182418 0.183201 0.178705 0.178061 0.156242 0.156713 0.169149 0.155575 0.155594 0.167553 -0.00000 -8.05037468e-01 4.89565068e-01 4.99512748e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.0462 1.2444 1.2696 2.7106 -117.7683 -99.4516 -115.6041 26.9308 3.8813 -3.6003 -6.8269 11.4897 -4.6628 26.9308 3.8813 -3.6003 -117.7523 -1.0691 2.3280 -20.9473 31.5271 59.2408 -1.3383 8.5581 -6.0717 0.4327 -6438.9507 -2076.3941 -520.1763 560.7896 97.2045 31.2427 -7.4407 -9.2190 -3.8680 -1521.5522 -1192.2903 -461.3914 -70.0080 3.5151 2.9700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -902.1122313 3.844E-9 4.462E-6 -5.4200996,8.7884678,-3.3683682,-19.9766175,2.8075901,2.4159298 C01 [X(C14H21N1O4)] 0.8152431 0.4859223 -0.486344 0.000002662 0.000014646 -0.000000703 0.000001247 -0.000005563 -0.000000627 -0.000010387 0.000000621 0.000010332 0.000008557 0.000007615 -0.000007305 -0.000001485 -0.000002856 -0.000004801 0.000006420 -0.000001302 -0.000003492 -0.000000486 -0.000001002 -0.000003192 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7621,-.0171,-.0675;1.7207,1.6731,.511;3.513,-.1197,-.111;-4.0065,-1.6802,.8561;-1.7357,-1.7737,.8999;-.4084,-1.3482,.6156;1.278,.3798,.4589;-3.9552,.7659,-.4224;2.2483,-.5929,.1221;-.0317,-.0021,.7207;.5423,-2.3071,.2869;1.8681,-1.9284,.0505;-4.5163,.2497,-1.7359;-3.4785,2.2048,-.4869;-2.9178,-1.1792,.5735;.7611,2.7196,.7832;4.5455,-1.0652,-.4627;1.4974,4.0388,.7076;5.8253,-.2835,-.6636;-4.6805,.6387,.3826;-.7653,.7355,1.0015;.2592,-3.3507,.2125;2.5922,-2.6897,-.2037;-1.8411,-2.7198,1.2423;-4.8018,-.8007,-1.6534;-3.7749,.3551,-2.5329;-5.4026,.8288,-2.0078;-2.7092,2.3212,-1.2551;-4.3195,2.8559,-.7374;-3.0678,2.5216,.4744;.3303,2.5637,1.7776;-.0439,2.671,.0425;4.2553,-1.5919,-1.3778;4.6523,-1.7986,.3434;2.3009,4.0803,1.4473;1.9253,4.1894,-.2867;.7999,4.8556,.9103;5.7132,.447,-1.4688;6.1085,.2418,.252;6.6329,-.9699,-.931; Gaussian 16 GINC-FRESNEDILLAS APULGAR Optimization diethofencarb CONF100 water EM64L-G16RevC.01 114 C1[X(C14H21NO4)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7621,-.0171,-.0675;1.7207,1.6731,.511;3.513,-.1197,-.111;-4.0065,-1.6802,.8561;-1.7357,-1.7737,.8999;-.4084,-1.3482,.6156;1.278,.3798,.4589;-3.9552,.7659,-.4224;2.2483,-.5929,.1221;-.0317,-.0021,.7207;.5423,-2.3071,.2869;1.8681,-1.9284,.0505;-4.5163,.2497,-1.7359;-3.4785,2.2048,-.4869;-2.9178,-1.1792,.5735;.7611,2.7196,.7832;4.5455,-1.0652,-.4627;1.4974,4.0388,.7076;5.8253,-.2835,-.6636;-4.6805,.6387,.3826;-.7653,.7355,1.0015;.2592,-3.3507,.2125;2.5922,-2.6897,-.2037;-1.8411,-2.7198,1.2423;-4.8018,-.8007,-1.6534;-3.7749,.3551,-2.5329;-5.4026,.8288,-2.0078;-2.7092,2.3212,-1.2551;-4.3195,2.8559,-.7374;-3.0678,2.5216,.4744;.3303,2.5637,1.7776;-.0439,2.671,.0425;4.2553,-1.5919,-1.3778;4.6523,-1.7986,.3434;2.3009,4.0803,1.4473;1.9253,4.1894,-.2867;.7999,4.8556,.9103;5.7132,.447,-1.4688;6.1085,.2418,.252;6.6329,-.9699,-.931; Optimization diethofencarb CONF100 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/B/diethofencarb/gaussian/water/CONF100/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 5 5 6 6 7 7 8 8 8 9 10 11 11 12 13 13 13 14 14 14 16 16 16 17 17 17 18 18 18 19 19 19 8 15 7 16 9 17 15 6 15 24 10 11 9 10 13 14 20 12 21 12 22 23 25 26 27 28 29 30 18 31 32 19 33 34 35 36 37 38 39 40 1.4705 1.3362 1.368 1.4456 1.3703 1.4436 1.2313 1.4225 1.3629 1.0116 1.4018 1.3898 1.4145 1.3892 1.5188 1.5172 1.0909 1.3904 1.0775 1.3989 1.0839 1.081 1.0916 1.0936 1.0931 1.0934 1.0927 1.0923 1.5127 1.0948 1.095 1.513 1.095 1.095 1.0929 1.0929 1.0931 1.0929 1.0929 1.0931 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 8 7 9 6 6 15 5 5 10 2 2 9 1 1 1 13 13 14 3 3 7 6 6 7 6 6 12 9 9 11 8 8 8 25 25 26 8 8 8 28 28 29 1 1 4 2 2 2 18 18 31 3 3 3 19 19 33 16 16 16 35 35 36 17 17 17 38 38 39 1 2 3 5 5 5 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 15 16 17 15 24 24 10 11 11 9 10 10 13 14 20 14 20 20 7 12 12 7 21 21 12 22 22 11 23 23 25 26 27 26 27 27 28 29 30 29 30 30 4 5 5 18 31 32 31 32 32 19 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.9657 118.4696 118.386 129.1219 116.4008 113.4884 121.5328 118.6319 119.768 115.9237 123.9051 120.1701 109.1161 105.0914 107.4153 113.6785 110.6647 110.5366 115.8557 125.1215 119.0228 120.2116 119.5987 120.1891 120.0997 120.1229 119.7774 120.6949 120.3568 118.9424 110.9923 110.3112 109.5484 108.9754 108.4527 108.5025 110.6021 109.4586 110.8408 108.4783 108.8418 108.5604 124.5433 113.1519 122.3043 107.3834 109.2179 109.1825 111.167 111.2639 108.5872 107.3944 109.2129 109.212 111.2075 111.1839 108.5922 110.9227 110.8692 109.3783 108.832 108.3745 108.3927 110.8821 110.8718 109.4465 108.8145 108.3796 108.375 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 15 15 15 8 8 16 16 7 7 7 17 17 9 9 9 15 15 24 24 6 6 24 24 5 5 11 11 5 5 10 10 2 2 10 10 2 2 9 9 1 1 1 14 14 14 20 20 20 1 1 1 13 13 13 20 20 20 3 3 7 7 6 6 22 22 2 2 2 31 31 31 32 32 32 3 3 3 33 33 33 34 34 34 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 8 8 8 15 15 7 7 16 16 16 9 9 17 17 17 6 6 6 6 15 15 15 15 10 10 10 10 11 11 11 11 9 9 9 9 10 10 10 10 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 12 12 12 12 12 12 12 12 18 18 18 18 18 18 18 18 18 19 19 19 19 19 19 19 19 19 13 14 20 4 5 9 10 18 31 32 7 12 19 33 34 10 11 10 11 1 4 1 4 7 21 7 21 12 22 12 22 3 12 3 12 6 21 6 21 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 11 23 11 23 9 23 9 23 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -84.2827 153.4623 35.7276 2.6948 -177.0547 176.9055 -3.4846 -176.9194 62.4282 -56.1707 -179.8266 0.1385 179.9327 59.2279 -59.3914 41.1612 -141.8304 -151.0683 25.9401 -2.1893 178.0548 -170.2498 9.9943 178.8843 -1.3959 1.9093 -178.3709 -177.6166 2.4078 -0.554 179.4704 -0.021 -179.9884 -179.6465 0.3861 178.5804 -1.1378 -1.8254 178.4565 60.4015 -60.4886 -179.8626 177.3299 56.4397 -62.9342 -57.5853 -178.4754 62.1506 61.1428 -179.39 -59.673 -58.1066 61.3606 -178.9225 176.7401 -63.7927 55.9243 -178.9924 0.1159 0.9717 -179.92 -0.8907 179.9885 179.0849 -0.0358 -60.4431 60.5945 -179.9296 58.9692 -179.9931 -60.5173 -179.8684 -58.8307 60.6451 -60.5631 60.4269 179.9259 58.8734 179.8634 -60.6376 -179.9849 -58.9949 60.5041 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00246 0.00269 0.00272 0.00305 0.00336 0.00342 0.00366 0.00385 0.00446 0.01278 0.01511 0.01565 0.01715 0.01772 0.01854 0.01978 0.02143 0.02316 0.02391 0.02706 0.02798 0.03048 0.03710 0.04315 0.04323 0.04332 0.04352 0.04416 0.04422 0.04437 0.04548 0.04684 0.04714 0.05845 0.06268 0.06297 0.06848 0.08262 0.09891 0.09935 0.11383 0.11746 0.12180 0.12230 0.12239 0.12255 0.12341 0.12355 0.12477 0.12559 0.12698 0.13397 0.13421 0.13568 0.14609 0.14655 0.16494 0.16497 0.17708 0.18208 0.18456 0.18678 0.19246 0.19889 0.21017 0.21308 0.22351 0.22536 0.23752 0.23829 0.25037 0.26614 0.28550 0.28833 0.29288 0.29304 0.31294 0.31411 0.31788 0.32210 0.32456 0.32516 0.32693 0.33356 0.33417 0.33428 0.33490 0.33599 0.33603 0.33607 0.33775 0.34134 0.34159 0.34211 0.34312 0.34650 0.34759 0.35044 0.35334 0.35708 0.36013 0.36581 0.38153 0.40366 0.43137 0.45115 0.45538 0.46169 0.48341 0.49484 0.53319 0.54261 0.57983 0.74384 Angle between quadratic step and forces= 78.28 degrees. 1 2 0.00046943 0.00000025 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 2.77884 2.52504 2.58520 2.73185 2.58946 2.72802 2.32676 2.68814 2.57552 1.91172 2.64893 2.62629 2.67311 2.62512 2.87011 2.86712 2.06156 2.62751 2.03609 2.64353 2.04820 2.04280 2.06280 2.06656 2.06563 2.06626 2.06487 2.06409 2.85861 2.06893 2.06930 2.85914 2.06919 2.06933 2.06528 2.06524 2.06569 2.06532 2.06534 2.06570 2.07634 2.06769 2.06622 2.25360 2.03158 1.98075 2.12115 2.07052 2.09035 2.02325 2.16255 2.09736 1.90444 1.83419 1.87475 1.98406 1.93146 1.92923 2.02206 2.18378 2.07734 2.09809 2.08739 2.09770 2.09614 2.09654 2.09051 2.10652 2.10062 2.07594 1.93718 1.92529 1.91198 1.90198 1.89286 1.89373 1.93037 1.91041 1.93454 1.89330 1.89965 1.89474 2.17369 1.97487 2.13461 1.87419 1.90621 1.90559 1.94023 1.94192 1.89520 1.87439 1.90612 1.90611 1.94094 1.94053 1.89529 1.93597 1.93503 1.90901 1.89948 1.89149 1.89181 1.93526 1.93508 1.91020 1.89917 1.89158 1.89150 -1.47101 2.67842 0.62356 0.04703 -3.09019 3.08758 -0.06082 -3.08783 1.08958 -0.98036 -3.13857 0.00242 3.14042 1.03372 -1.03658 0.71840 -2.47541 -2.63664 0.45274 -0.03821 3.10764 -2.97142 0.17443 3.12212 -0.02436 0.03332 -3.11316 -3.09999 0.04202 -0.00967 3.13235 -0.00037 -3.14139 -3.13542 0.00674 3.11682 -0.01986 -0.03186 3.11465 1.05421 -1.05573 -3.13919 3.09499 0.98506 -1.09841 -1.00505 -3.11498 1.08473 1.06714 -3.13095 -1.04149 -1.01415 1.07094 -3.12279 3.08470 -1.11339 0.97606 -3.12401 0.00202 0.01696 -3.14020 -0.01555 3.14139 3.12562 -0.00062 -1.05493 1.05757 -3.14036 1.02921 -3.14147 -1.05623 -3.13930 -1.02679 1.05846 -1.05703 1.05465 3.14030 1.02753 3.13921 -1.05833 -3.14133 -1.02966 1.05600 -0.00000 0.00001 0.00001 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00002 0.00003 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00001 0.00000 0.00000 -0.00000 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-1.03711 0.71824 -2.47555 -2.63676 0.45264 -0.03827 3.10759 -2.97152 0.17435 3.12216 -0.02432 0.03334 -3.11313 -3.10001 0.04201 -0.00967 3.13235 -0.00031 -3.14139 -3.13535 0.00676 3.11681 -0.01987 -0.03189 3.11462 1.05451 -1.05545 -3.13887 3.09532 0.98537 -1.09805 -1.00475 -3.11471 1.08506 1.06714 -3.13095 -1.04148 -1.01420 1.07089 -3.12283 3.08467 -1.11342 0.97605 -3.12407 0.00196 0.01696 -3.14019 -0.01556 3.14138 3.12561 -0.00064 -1.05508 1.05743 -3.14052 1.02905 3.14157 -1.05639 -3.13945 -1.02693 1.05830 -1.05702 1.05468 3.14032 1.02753 3.13922 -1.05832 -3.14131 -1.02962 1.05603 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000027 0.000004 0.002251 0.000469 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.347592e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 563 A 544 A 544 852 563 72 72 1473.0448269844 40 40 40 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 -0.0361488287 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 4.825723 0.000000 6.276076 2.610202 0.000000 2.273148 6.645656 7.740297 0.000000 2.252765 4.896777 5.595157 2.273135 0.000000 2.788977 3.697633 4.173043 3.621339 1.422501 0.000000 4.093550 1.368029 2.359928 5.685670 3.730157 2.419577 0.000000 1.470497 5.823243 7.526894 2.760495 3.622687 4.257488 5.320870 0.000000 5.046949 2.358904 1.370285 6.390837 4.227424 2.805707 1.414546 6.373818 0.000000 2.841938 2.433395 3.642849 4.316598 2.464566 1.401754 1.389154 4.158107 2.430186 0.000000 4.035974 4.157053 3.710496 4.626926 2.418598 1.389772 2.791069 5.493065 2.424032 2.414709 0.000000 5.010547 3.633842 2.450141 5.934702 3.705734 2.416273 2.417153 6.433716 1.390417 2.787315 1.398895 0.000000 2.435547 6.780481 8.200313 3.271523 4.332820 4.995746 6.197369 1.518794 7.065500 5.119531 6.018174 6.978163 0.000000 2.371930 5.320756 7.377330 4.144361 4.559496 4.823358 5.181642 1.517213 6.402660 4.267199 6.092880 6.779220 2.541560 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2.613850 4.863278 7.115177 4.322287 4.517214 4.697638 4.844980 2.161979 6.171322 3.955712 6.031985 6.659224 3.484973 1.092267 3.705150 3.846503 8.467989 4.816430 9.394188 2.480811 2.961398 6.754355 7.723568 5.437502 4.309455 3.773274 3.804972 1.777649 1.773920 0.000000 4.430374 2.080973 4.571239 6.137418 4.883798 4.147125 2.721497 5.141747 4.047600 2.798437 5.098198 5.052365 6.417860 4.445664 5.099963 1.094829 5.996324 2.164019 6.652848 5.546178 2.268307 6.118348 6.053072 5.737316 7.030574 6.349123 7.085562 4.300612 5.294454 3.639735 0.000000 3.824530 2.080679 4.523597 5.941142 4.832461 4.076205 2.677804 4.375364 3.989199 2.757842 5.018492 4.981009 5.387743 3.506293 4.833789 1.095027 5.939521 2.165375 6.608717 5.073842 2.277385 6.031731 5.978898 5.807771 6.129117 5.090860 6.026014 2.985008 4.350034 3.058251 1.778204 0.000000 7.310344 4.544467 2.079258 8.558882 6.411911 5.077710 4.015616 8.595568 2.697380 5.030886 4.131438 2.802124 8.969945 8.661432 7.445236 5.955475 1.094970 6.607524 2.164878 9.376716 6.023603 4.646627 2.312876 6.730773 9.095740 8.343208 9.976521 7.989488 9.680903 8.601145 6.529217 6.218780 0.000000 7.636512 4.547033 2.079302 8.674731 6.412214 5.087996 4.018060 9.013966 2.698532 5.030912 4.141676 2.802597 9.621926 9.100924 7.598921 5.979012 1.095043 6.645409 2.164640 9.645890 6.017061 4.661038 2.310244 6.619763 9.714026 9.161280 10.655120 8.586048 10.164922 8.847717 6.306053 6.490219 1.778387 0.000000 6.687119 2.647210 4.640831 8.562468 7.131796 6.123759 3.964499 7.322528 4.857745 4.757614 6.725917 6.184093 8.442753 6.376513 7.460615 2.159511 5.929858 1.092898 5.993361 7.856068 4.559412 7.804658 6.974508 7.964882 9.158921 8.163005 9.047272 5.958102 7.078201 5.674429 2.508428 3.075305 6.631371 6.427288 0.000000 6.301977 2.647632 4.595639 8.422846 7.097132 6.076629 3.935517 6.805801 4.810615 4.734299 6.666815 6.127365 7.688638 5.760178 7.281318 2.158829 5.874347 1.092880 5.946338 7.529391 4.563835 7.738099 6.911872 8.016277 8.486574 7.227697 8.243368 5.089870 6.401405 5.319022 3.073798 2.508309 6.327976 6.609890 1.777614 0.000000 6.114546 3.337010 5.758247 8.113036 7.097668 6.327251 4.523895 6.411920 5.692577 4.932030 7.194416 6.921218 7.515222 5.223368 7.096042 2.140214 7.139434 1.093118 7.358150 6.935087 4.408400 8.253645 7.834882 8.029437 8.363288 7.282804 7.949901 4.840079 5.737708 4.538377 2.495130 2.497485 7.664593 7.709858 1.772714 1.772903 0.000000 8.602923 4.622019 2.646865 10.217725 8.125759 6.711303 4.836482 9.730062 3.951978 6.164409 6.116004 4.768195 10.234835 9.409640 9.017212 5.895676 2.159269 5.950657 1.092921 10.559029 6.939483 6.855322 4.602167 8.628241 10.590330 9.548009 11.135354 8.631064 10.343692 9.229646 6.632856 6.354116 2.508173 3.074496 5.774847 5.454485 7.016899 0.000000 8.880169 4.622613 2.645618 10.313678 8.124859 6.717928 4.836921 10.099859 3.951576 6.162936 6.122132 4.767780 10.809135 9.813771 9.143173 5.917417 2.159149 5.990549 1.092932 10.797097 6.932153 6.864552 4.600624 8.541006 11.124354 10.268884 11.745458 9.184095 10.796067 9.457920 6.411404 6.617956 3.074555 2.508464 5.537254 5.776962 7.064162 1.777480 0.000000 9.482594 5.761469 3.336054 10.811731 8.604114 7.219050 5.694580 10.741436 4.525028 6.934105 6.353421 4.958349 11.244482 10.607361 9.670742 7.143395 2.141332 7.358331 1.093124 11.502410 7.834265 6.899228 4.451232 8.921546 11.458684 10.613356 12.216647 9.910160 11.602944 10.405268 7.716541 7.667068 2.497858 2.496692 7.065956 7.013958 8.446979 1.772793 1.772751 0.000000 C14H21NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7586,-.1173,.1303;-1.7207,1.6044,-.3788;-3.5158,-.1788,.2625;3.9787,-1.7853,-.8165;1.7069,-1.8637,-.8284;.3866,-1.4305,-.5239;-1.2859,.308,-.3374;3.9617,.6566,.4708;-2.2577,-.6595,.0098;.0174,-.0816,-.6191;-.5657,-2.3842,-.185;-1.8854,-1.9977,.0715;4.5379,.1322,1.7745;3.4955,2.0984,.547;2.8975,-1.2781,-.5168;-.7582,2.6454,-.6611;-4.5495,-1.1187,.6256;-1.4846,3.9692,-.5705;-5.8211,-.3293,.8473;4.6747,.5275,-.3447;.7518,.6521,-.9077;-.2884,-3.4299,-.1182;-2.6109,-2.7551,.3334;1.8013,-2.8092,-1.1755;4.8152,-.9197,1.6844;3.8086,.2397,2.5823;5.4318,.7045,2.0358;2.738,2.2172,1.3265;4.3442,2.7431,.7878;3.0734,2.4213,-.4073;-.3426,2.4902,-1.662;.0569,2.589,.068;-4.2499,-1.6505,1.5346;-4.6726,-1.8486,-.1814;-2.2982,4.0186,-1.2986;-1.8973,4.1192,.4303;-.7846,4.7822,-.7803;-5.6928,.3976,1.6533;-6.1138,.201,-.0624;-6.6294,-1.0114,1.1238; 0.5534290 0.1946383 0.1558637 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= 544 RedAO= T EigKep= 1.27D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 9.72D-07 NBFU= 542 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= 558 558 558 558 558 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -902.112231282348 -902.112231282 1 8.982996336873e+02 -5.052183990961e+03 1.778748945106e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323975912 LenY= 11323658380 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= 40. Will process 41 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12411 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 770000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 3.38D-14 1.00D-09 XBig12= 2.28D+02 8.56D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 3.38D-14 1.00D-09 XBig12= 3.47D+01 1.06D+00. 120 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 2.87D-01 5.84D-02. 120 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 8.93D-04 2.50D-03. 120 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 2.15D-06 1.21D-04. 89 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 4.20D-09 4.44D-06. 34 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 6.71D-12 2.63D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 8.71D-15 1.36D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 726 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 276.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 333.172 -7.430 293.816 -18.529 1.011 203.454 326.524 -11.595 295.600 -21.053 0.623 205.201 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26184.100S 2023-01-24T06:21:12.000 -19.16759 -19.15748 -19.15587 -19.10901 -14.35314 -10.33481 -10.24018 -10.23605 -10.23323 -10.22210 -10.22089 -10.22038 -10.17727 -10.17522 -10.17388 -10.15764 -10.15744 -10.15734 -10.15645 -1.11808 -1.07762 -1.05692 -1.02483 -0.94912 -0.85547 -0.79722 -0.78297 -0.76904 -0.74567 -0.72619 -0.69252 -0.66754 -0.64209 -0.63153 -0.61184 -0.59009 -0.56846 -0.55614 -0.54095 -0.52820 -0.49681 -0.49266 -0.48710 -0.48133 -0.47774 -0.47030 -0.45096 -0.44644 -0.43221 -0.42395 -0.41465 -0.40216 -0.40029 -0.39483 -0.38992 -0.38736 -0.38211 -0.38154 -0.37684 -0.37137 -0.36463 -0.35927 -0.34412 -0.34117 -0.33505 -0.33290 -0.32071 -0.31130 -0.29958 -0.28912 -0.24570 -0.21008 -0.01343 -0.00866 0.00485 0.01364 0.01697 0.02532 0.02821 0.02977 0.03477 0.04102 0.04178 0.04653 0.04848 0.05245 0.05875 0.06136 0.06266 0.06644 0.06893 0.07905 0.08001 0.08244 0.08770 0.08970 0.09502 0.09567 0.10191 0.10332 0.10703 0.11328 0.11456 0.11638 0.12343 0.12516 0.12980 0.13852 0.13958 0.14310 0.14608 0.14745 0.15044 0.15398 0.15619 0.15777 0.16189 0.16762 0.16999 0.17594 0.17896 0.18096 0.18433 0.18625 0.19187 0.19550 0.19766 0.20160 0.21072 0.21275 0.21460 0.21855 0.22064 0.22195 0.22630 0.22785 0.23061 0.23275 0.23714 0.23804 0.24267 0.24455 0.24906 0.25026 0.25166 0.25645 0.25922 0.26244 0.26586 0.26702 0.26919 0.27131 0.27590 0.28219 0.28300 0.28689 0.29113 0.29412 0.29471 0.30162 0.30455 0.30967 0.31667 0.32224 0.32419 0.32993 0.33812 0.34392 0.34742 0.35433 0.35783 0.35956 0.36167 0.36942 0.37726 0.38319 0.38647 0.39396 0.39857 0.40358 0.40812 0.41668 0.41857 0.42225 0.43090 0.43879 0.44883 0.45461 0.45622 0.46802 0.48765 0.49174 0.49492 0.49983 0.52079 0.52583 0.52681 0.53716 0.53902 0.55007 0.55641 0.56279 0.56842 0.56970 0.57402 0.58013 0.58489 0.59462 0.60612 0.61058 0.61664 0.62325 0.63050 0.63655 0.64349 0.64762 0.65452 0.65733 0.66137 0.66892 0.67139 0.67279 0.67977 0.68173 0.68499 0.69348 0.69727 0.70027 0.70563 0.71199 0.71945 0.72962 0.73502 0.73574 0.74338 0.74882 0.75664 0.76277 0.76408 0.77483 0.77737 0.78258 0.79437 0.80417 0.81482 0.82644 0.83523 0.85762 0.86385 0.86719 0.88831 0.89706 0.91375 0.91470 0.92768 0.93429 0.94106 0.95142 0.95810 0.96663 0.98117 0.99419 1.00011 1.01255 1.01489 1.02129 1.03130 1.03796 1.04192 1.05116 1.06018 1.07819 1.09001 1.09952 1.11770 1.12649 1.14288 1.15017 1.16472 1.17845 1.19071 1.20636 1.22130 1.23215 1.24058 1.24571 1.25699 1.26304 1.26677 1.27660 1.28380 1.28991 1.29354 1.30307 1.32112 1.33702 1.36133 1.36373 1.41173 1.41317 1.43403 1.46020 1.46405 1.46654 1.47140 1.47581 1.48879 1.49397 1.51949 1.52899 1.53454 1.53700 1.54698 1.55051 1.55383 1.56000 1.57070 1.57446 1.57795 1.58244 1.58821 1.58871 1.59555 1.59803 1.60111 1.60900 1.61609 1.62397 1.63428 1.64781 1.65343 1.66534 1.66998 1.67163 1.68334 1.68581 1.68847 1.69934 1.70766 1.71606 1.73169 1.73731 1.74245 1.74422 1.76458 1.78972 1.79701 1.80672 1.81876 1.82549 1.84355 1.84510 1.86323 1.86740 1.86980 1.87652 1.88269 1.88994 1.91692 1.92671 1.93796 1.94558 1.95421 1.97238 1.98029 1.99402 2.00658 2.01691 2.02362 2.04443 2.05550 2.06640 2.07118 2.08286 2.10558 2.12555 2.12801 2.14193 2.14576 2.16736 2.17920 2.20062 2.20911 2.23708 2.24214 2.25296 2.26242 2.27253 2.28007 2.30367 2.31839 2.32378 2.35328 2.36214 2.37491 2.38405 2.38927 2.42915 2.45702 2.46329 2.46838 2.47504 2.48035 2.49126 2.50886 2.52183 2.52799 2.53290 2.53698 2.54808 2.55669 2.56056 2.56769 2.58852 2.59048 2.59583 2.60147 2.60646 2.61043 2.61950 2.63474 2.64097 2.65524 2.65939 2.67305 2.67582 2.67792 2.68511 2.69501 2.71310 2.72463 2.73136 2.75349 2.75580 2.77069 2.77623 2.80307 2.81498 2.82015 2.82895 2.83870 2.84889 2.86640 2.87713 2.89959 2.91441 2.92838 2.93135 2.93802 2.94657 2.94939 2.97829 3.00818 3.01833 3.05906 3.06547 3.07059 3.07723 3.09522 3.10630 3.11159 3.13827 3.16630 3.17731 3.18640 3.20796 3.23931 3.26817 3.28900 3.31062 3.32791 3.33455 3.35575 3.38994 3.39998 3.42133 3.42492 3.45793 3.50994 3.58152 3.61497 3.65739 3.74089 3.79003 3.80434 3.81144 3.81497 3.81992 3.82117 3.82189 3.82264 3.82533 3.84752 3.85897 3.91267 3.96444 4.02079 4.03007 4.07077 4.11881 4.12422 4.16889 4.18846 4.20610 4.26213 4.27642 4.32511 4.33552 4.79952 4.86286 5.01486 5.01953 5.06889 5.08067 5.09090 5.20821 5.32406 5.39608 5.48588 5.69691 5.75957 5.88459 5.89098 23.61082 23.80765 23.84447 23.86510 23.88538 23.92357 23.94315 23.97727 23.98040 23.98737 24.00180 24.05226 24.09827 24.18076 35.63946 49.91631 49.93833 50.01398 50.02394 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.069579 -0.243972 -0.253644 -0.471522 -0.345245 -0.029443 -0.377402 -0.183807 -0.277353 0.798688 -0.903699 0.400559 -0.356616 -0.539847 0.360871 0.000490 0.034902 -0.678959 -0.637142 0.190750 0.186837 0.163062 0.181300 0.375792 0.159636 0.162204 0.168316 0.168537 0.168961 0.164118 0.182418 0.183201 0.178705 0.178061 0.156242 0.156713 0.169149 0.155575 0.155594 0.167553 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 O O O O N C C C C C C C C C C C C C C -0.069579 -0.243972 -0.253644 -0.471522 0.030546 -0.029443 -0.377402 0.006943 -0.277353 0.985525 -0.740637 0.581859 0.133539 -0.038232 0.360871 0.366109 0.391667 -0.196856 -0.158420 -0.00000 -8.05037478e-01 4.89565282e-01 4.99512830e-01 3.33172493e+02 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Gaussian 16 24-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H21NO4)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 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oldchk=/home/apulgar/almacen/pesticidas/B/diethofencarb/gaussian/water/CONF100/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction diethofencarb CONF100 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 563 A 544 A 544 852 563 72 72 1473.0448269844 40 40 40 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 -0.0361488287 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.825723 0.000000 6.276076 2.610202 0.000000 2.273148 6.645656 7.740297 0.000000 2.252765 4.896777 5.595157 2.273135 0.000000 2.788977 3.697633 4.173043 3.621339 1.422501 0.000000 4.093550 1.368029 2.359928 5.685670 3.730157 2.419577 0.000000 1.470497 5.823243 7.526894 2.760495 3.622687 4.257488 5.320870 0.000000 5.046949 2.358904 1.370285 6.390837 4.227424 2.805707 1.414546 6.373818 0.000000 2.841938 2.433395 3.642849 4.316598 2.464566 1.401754 1.389154 4.158107 2.430186 0.000000 4.035974 4.157053 3.710496 4.626926 2.418598 1.389772 2.791069 5.493065 2.424032 2.414709 0.000000 5.010547 3.633842 2.450141 5.934702 3.705734 2.416273 2.417153 6.433716 1.390417 2.787315 1.398895 0.000000 2.435547 6.780481 8.200313 3.271523 4.332820 4.995746 6.197369 1.518794 7.065500 5.119531 6.018174 6.978163 0.000000 2.371930 5.320756 7.377330 4.144361 4.559496 4.823358 5.181642 1.517213 6.402660 4.267199 6.092880 6.779220 2.541560 0.000000 1.336196 5.445717 6.553332 1.231266 1.362908 2.515474 4.477551 2.418864 5.218835 3.120398 3.650632 4.872346 3.151173 3.590267 0.000000 4.541638 1.445633 4.053792 6.487940 5.141668 4.235839 2.418024 5.245374 3.690642 2.835456 5.055821 4.833788 6.348014 4.455641 5.364599 0.000000 7.393022 4.052942 1.443606 8.674919 6.466249 5.077843 3.689745 8.695783 2.417135 4.845841 4.257925 2.859597 9.244791 8.664806 7.535829 5.495310 0.000000 5.932555 2.384289 4.693099 7.938659 6.653939 5.714916 3.674020 6.459100 4.728532 4.320563 6.431141 6.014688 7.516170 5.436028 6.836665 1.512710 6.058993 0.000000 8.612182 4.696332 2.383073 10.046055 7.863406 6.452033 4.730505 9.839528 3.675319 6.024950 5.736542 4.344540 10.410619 9.632387 8.875501 6.062756 1.512991 6.268372 0.000000 2.076720 6.485530 8.243262 2.460896 3.841779 4.717292 5.964597 1.090933 7.042202 4.704896 5.997074 7.041588 2.160164 2.157165 2.539315 5.839675 9.420063 7.059262 10.597921 0.000000 2.386710 2.701866 4.502471 4.044975 2.692150 2.148902 2.143815 3.493362 3.408722 1.077452 3.387859 3.864593 4.668952 3.425749 2.912463 2.512822 5.795796 4.014781 6.873600 3.964999 0.000000 4.507697 5.240595 4.596852 4.626046 2.634177 2.148984 3.874908 5.925352 3.401476 3.399403 1.083860 2.153521 6.289986 6.732224 3.865123 6.117613 4.904296 7.508836 6.415330 6.351738 4.285839 0.000000 5.985827 4.506066 2.731558 6.759037 4.559344 3.387422 3.404093 7.406544 2.149664 3.868185 2.142214 1.081003 7.843333 7.803193 5.765958 5.795404 2.553733 6.877613 4.056354 8.019612 4.945394 2.460309 0.000000 3.141328 5.702561 6.103953 2.432776 1.011640 2.080066 4.466532 4.403376 4.743602 3.306326 2.600764 3.975548 4.984332 5.470131 1.994991 6.047207 6.814276 7.557131 8.266912 4.481115 3.626837 2.422775 4.663304 0.000000 2.699846 7.303919 8.483950 2.775508 4.106950 4.974924 6.543588 2.164753 7.273159 5.387714 5.881631 6.975783 1.091587 3.484907 2.941311 7.019608 9.426550 8.287021 10.685539 2.496309 5.069623 5.966360 7.767937 4.564328 0.000000 2.691212 6.419085 7.694407 3.959955 4.524860 4.914032 5.872227 2.157711 6.650305 4.972434 5.803201 6.612945 1.093576 2.774087 3.569044 6.096155 8.690946 7.201963 9.801267 3.066029 4.657718 6.127304 7.432079 5.238905 1.778704 0.000000 3.384134 7.602536 9.164275 4.055379 5.354797 6.046760 7.135536 2.147687 8.068036 6.081215 7.102214 8.043666 1.093083 2.812218 4.107166 7.025381 10.243985 8.080071 11.362561 2.504273 5.528904 7.379247 8.919128 5.986576 1.772494 1.774663 0.000000 2.623179 4.812874 6.781033 4.706525 4.728640 4.717826 4.754452 2.159859 5.913171 4.058412 5.862734 6.380836 2.790635 1.093420 3.954732 4.044391 8.045322 4.949609 8.942684 3.065734 3.374288 6.567764 7.370183 5.692267 3.779324 2.575640 3.169819 0.000000 3.335957 6.280238 8.401987 4.818093 5.548894 5.899304 6.236499 2.144858 7.467828 5.355294 7.165425 7.861045 2.797921 1.092681 4.468240 5.305038 9.697374 6.109300 10.619640 2.510144 4.489136 7.771003 8.877502 6.414809 3.800318 3.126452 2.626085 1.773941 0.000000 2.613850 4.863278 7.115177 4.322287 4.517214 4.697638 4.844980 2.161979 6.171322 3.955712 6.031985 6.659224 3.484973 1.092267 3.705150 3.846503 8.467989 4.816430 9.394188 2.480811 2.961398 6.754355 7.723568 5.437502 4.309455 3.773274 3.804972 1.777649 1.773920 0.000000 4.430374 2.080973 4.571239 6.137418 4.883798 4.147125 2.721497 5.141747 4.047600 2.798437 5.098198 5.052365 6.417860 4.445664 5.099963 1.094829 5.996324 2.164019 6.652848 5.546178 2.268307 6.118348 6.053072 5.737316 7.030574 6.349123 7.085562 4.300612 5.294454 3.639735 0.000000 3.824530 2.080679 4.523597 5.941142 4.832461 4.076205 2.677804 4.375364 3.989199 2.757842 5.018492 4.981009 5.387743 3.506293 4.833789 1.095027 5.939521 2.165375 6.608717 5.073842 2.277385 6.031731 5.978898 5.807771 6.129117 5.090860 6.026014 2.985008 4.350034 3.058251 1.778204 0.000000 7.310344 4.544467 2.079258 8.558882 6.411911 5.077710 4.015616 8.595568 2.697380 5.030886 4.131438 2.802124 8.969945 8.661432 7.445236 5.955475 1.094970 6.607524 2.164878 9.376716 6.023603 4.646627 2.312876 6.730773 9.095740 8.343208 9.976521 7.989488 9.680903 8.601145 6.529217 6.218780 0.000000 7.636512 4.547033 2.079302 8.674731 6.412214 5.087996 4.018060 9.013966 2.698532 5.030912 4.141676 2.802597 9.621926 9.100924 7.598921 5.979012 1.095043 6.645409 2.164640 9.645890 6.017061 4.661038 2.310244 6.619763 9.714026 9.161280 10.655120 8.586048 10.164922 8.847717 6.306053 6.490219 1.778387 0.000000 6.687119 2.647210 4.640831 8.562468 7.131796 6.123759 3.964499 7.322528 4.857745 4.757614 6.725917 6.184093 8.442753 6.376513 7.460615 2.159511 5.929858 1.092898 5.993361 7.856068 4.559412 7.804658 6.974508 7.964882 9.158921 8.163005 9.047272 5.958102 7.078201 5.674429 2.508428 3.075305 6.631371 6.427288 0.000000 6.301977 2.647632 4.595639 8.422846 7.097132 6.076629 3.935517 6.805801 4.810615 4.734299 6.666815 6.127365 7.688638 5.760178 7.281318 2.158829 5.874347 1.092880 5.946338 7.529391 4.563835 7.738099 6.911872 8.016277 8.486574 7.227697 8.243368 5.089870 6.401405 5.319022 3.073798 2.508309 6.327976 6.609890 1.777614 0.000000 6.114546 3.337010 5.758247 8.113036 7.097668 6.327251 4.523895 6.411920 5.692577 4.932030 7.194416 6.921218 7.515222 5.223368 7.096042 2.140214 7.139434 1.093118 7.358150 6.935087 4.408400 8.253645 7.834882 8.029437 8.363288 7.282804 7.949901 4.840079 5.737708 4.538377 2.495130 2.497485 7.664593 7.709858 1.772714 1.772903 0.000000 8.602923 4.622019 2.646865 10.217725 8.125759 6.711303 4.836482 9.730062 3.951978 6.164409 6.116004 4.768195 10.234835 9.409640 9.017212 5.895676 2.159269 5.950657 1.092921 10.559029 6.939483 6.855322 4.602167 8.628241 10.590330 9.548009 11.135354 8.631064 10.343692 9.229646 6.632856 6.354116 2.508173 3.074496 5.774847 5.454485 7.016899 0.000000 8.880169 4.622613 2.645618 10.313678 8.124859 6.717928 4.836921 10.099859 3.951576 6.162936 6.122132 4.767780 10.809135 9.813771 9.143173 5.917417 2.159149 5.990549 1.092932 10.797097 6.932153 6.864552 4.600624 8.541006 11.124354 10.268884 11.745458 9.184095 10.796067 9.457920 6.411404 6.617956 3.074555 2.508464 5.537254 5.776962 7.064162 1.777480 0.000000 9.482594 5.761469 3.336054 10.811731 8.604114 7.219050 5.694580 10.741436 4.525028 6.934105 6.353421 4.958349 11.244482 10.607361 9.670742 7.143395 2.141332 7.358331 1.093124 11.502410 7.834265 6.899228 4.451232 8.921546 11.458684 10.613356 12.216647 9.910160 11.602944 10.405268 7.716541 7.667068 2.497858 2.496692 7.065956 7.013958 8.446979 1.772793 1.772751 0.000000 C14H21NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7586,-.1173,.1303;-1.7207,1.6044,-.3788;-3.5158,-.1788,.2625;3.9787,-1.7853,-.8165;1.7069,-1.8637,-.8284;.3866,-1.4305,-.5239;-1.2859,.308,-.3374;3.9617,.6566,.4708;-2.2577,-.6595,.0098;.0174,-.0816,-.6191;-.5657,-2.3842,-.185;-1.8854,-1.9977,.0715;4.5379,.1322,1.7745;3.4955,2.0984,.547;2.8975,-1.2781,-.5168;-.7582,2.6454,-.6611;-4.5495,-1.1187,.6256;-1.4846,3.9692,-.5705;-5.8211,-.3293,.8473;4.6747,.5275,-.3447;.7518,.6521,-.9077;-.2884,-3.4299,-.1182;-2.6109,-2.7551,.3334;1.8013,-2.8092,-1.1755;4.8152,-.9197,1.6844;3.8086,.2397,2.5823;5.4318,.7045,2.0358;2.738,2.2172,1.3265;4.3442,2.7431,.7878;3.0734,2.4213,-.4073;-.3426,2.4902,-1.662;.0569,2.589,.068;-4.2499,-1.6505,1.5346;-4.6726,-1.8486,-.1814;-2.2982,4.0186,-1.2986;-1.8973,4.1192,.4303;-.7846,4.7822,-.7803;-5.6928,.3976,1.6533;-6.1138,.201,-.0624;-6.6294,-1.0114,1.1238; 0.5534290 0.1946383 0.1558637 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= 544 RedAO= T EigKep= 1.27D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 9.72D-07 NBFU= 542 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= 558 558 558 558 558 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -902.112231282325 -902.112231282 1 8.982996360319e+02 -5.052183992957e+03 1.778748944758e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323975912 LenY= 11323658380 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. PT250S 2023-01-24T06:21:45.000 -19.16759 -19.15748 -19.15587 -19.10901 -14.35314 -10.33481 -10.24018 -10.23605 -10.23323 -10.22210 -10.22089 -10.22038 -10.17727 -10.17522 -10.17388 -10.15764 -10.15744 -10.15734 -10.15645 -1.11808 -1.07762 -1.05692 -1.02483 -0.94912 -0.85547 -0.79722 -0.78297 -0.76904 -0.74567 -0.72619 -0.69252 -0.66754 -0.64209 -0.63153 -0.61184 -0.59009 -0.56846 -0.55614 -0.54095 -0.52820 -0.49681 -0.49266 -0.48710 -0.48133 -0.47774 -0.47030 -0.45096 -0.44644 -0.43221 -0.42395 -0.41465 -0.40216 -0.40029 -0.39483 -0.38992 -0.38736 -0.38211 -0.38154 -0.37684 -0.37137 -0.36463 -0.35927 -0.34412 -0.34117 -0.33505 -0.33290 -0.32071 -0.31130 -0.29958 -0.28912 -0.24570 -0.21008 -0.01343 -0.00866 0.00485 0.01364 0.01697 0.02532 0.02821 0.02977 0.03477 0.04102 0.04178 0.04653 0.04848 0.05245 0.05875 0.06136 0.06266 0.06644 0.06893 0.07905 0.08001 0.08244 0.08770 0.08970 0.09502 0.09567 0.10191 0.10332 0.10703 0.11328 0.11456 0.11638 0.12343 0.12516 0.12980 0.13852 0.13958 0.14310 0.14608 0.14745 0.15044 0.15398 0.15619 0.15777 0.16189 0.16762 0.16999 0.17594 0.17896 0.18096 0.18433 0.18625 0.19187 0.19550 0.19766 0.20160 0.21072 0.21275 0.21460 0.21855 0.22064 0.22195 0.22630 0.22785 0.23061 0.23275 0.23714 0.23804 0.24267 0.24455 0.24906 0.25026 0.25166 0.25645 0.25922 0.26244 0.26586 0.26702 0.26919 0.27131 0.27590 0.28219 0.28300 0.28689 0.29113 0.29412 0.29471 0.30162 0.30455 0.30967 0.31667 0.32224 0.32419 0.32993 0.33812 0.34392 0.34742 0.35433 0.35783 0.35956 0.36167 0.36942 0.37726 0.38319 0.38647 0.39396 0.39857 0.40358 0.40812 0.41668 0.41857 0.42225 0.43090 0.43879 0.44883 0.45461 0.45622 0.46802 0.48765 0.49174 0.49492 0.49983 0.52079 0.52583 0.52681 0.53716 0.53902 0.55007 0.55641 0.56279 0.56842 0.56970 0.57402 0.58013 0.58489 0.59462 0.60612 0.61058 0.61664 0.62325 0.63050 0.63655 0.64349 0.64762 0.65452 0.65733 0.66137 0.66892 0.67139 0.67279 0.67977 0.68173 0.68499 0.69348 0.69727 0.70027 0.70563 0.71199 0.71945 0.72962 0.73502 0.73574 0.74338 0.74882 0.75664 0.76277 0.76408 0.77483 0.77737 0.78258 0.79437 0.80417 0.81482 0.82644 0.83523 0.85762 0.86385 0.86719 0.88831 0.89706 0.91375 0.91470 0.92768 0.93429 0.94106 0.95142 0.95810 0.96663 0.98117 0.99419 1.00011 1.01255 1.01489 1.02129 1.03130 1.03796 1.04192 1.05116 1.06018 1.07819 1.09001 1.09952 1.11770 1.12649 1.14288 1.15017 1.16472 1.17845 1.19071 1.20636 1.22130 1.23215 1.24058 1.24571 1.25699 1.26304 1.26677 1.27660 1.28380 1.28991 1.29354 1.30307 1.32112 1.33702 1.36133 1.36373 1.41173 1.41317 1.43403 1.46020 1.46405 1.46654 1.47140 1.47581 1.48879 1.49397 1.51949 1.52899 1.53454 1.53700 1.54698 1.55051 1.55383 1.56000 1.57070 1.57446 1.57795 1.58244 1.58821 1.58871 1.59555 1.59803 1.60111 1.60900 1.61609 1.62397 1.63428 1.64781 1.65343 1.66534 1.66998 1.67163 1.68334 1.68581 1.68847 1.69934 1.70766 1.71606 1.73169 1.73731 1.74245 1.74422 1.76458 1.78972 1.79701 1.80672 1.81876 1.82549 1.84355 1.84510 1.86323 1.86740 1.86980 1.87652 1.88269 1.88994 1.91692 1.92671 1.93796 1.94558 1.95421 1.97238 1.98029 1.99402 2.00658 2.01691 2.02362 2.04443 2.05550 2.06640 2.07118 2.08286 2.10558 2.12555 2.12801 2.14193 2.14576 2.16736 2.17920 2.20062 2.20911 2.23708 2.24214 2.25296 2.26242 2.27253 2.28007 2.30367 2.31839 2.32378 2.35328 2.36214 2.37491 2.38405 2.38927 2.42915 2.45702 2.46329 2.46838 2.47504 2.48035 2.49126 2.50886 2.52183 2.52799 2.53290 2.53698 2.54808 2.55669 2.56056 2.56769 2.58852 2.59048 2.59583 2.60147 2.60646 2.61043 2.61950 2.63474 2.64097 2.65524 2.65939 2.67305 2.67582 2.67792 2.68511 2.69501 2.71310 2.72463 2.73136 2.75349 2.75580 2.77069 2.77623 2.80307 2.81498 2.82015 2.82895 2.83870 2.84889 2.86640 2.87713 2.89959 2.91441 2.92838 2.93135 2.93802 2.94657 2.94939 2.97829 3.00818 3.01833 3.05906 3.06547 3.07059 3.07723 3.09522 3.10630 3.11159 3.13827 3.16630 3.17731 3.18640 3.20796 3.23931 3.26817 3.28900 3.31062 3.32791 3.33455 3.35575 3.38994 3.39998 3.42133 3.42492 3.45793 3.50994 3.58152 3.61497 3.65739 3.74089 3.79003 3.80434 3.81144 3.81497 3.81992 3.82117 3.82189 3.82264 3.82533 3.84752 3.85897 3.91267 3.96444 4.02079 4.03007 4.07077 4.11881 4.12422 4.16889 4.18846 4.20610 4.26213 4.27642 4.32511 4.33552 4.79952 4.86286 5.01486 5.01953 5.06889 5.08067 5.09090 5.20821 5.32406 5.39608 5.48588 5.69691 5.75957 5.88459 5.89098 23.61082 23.80765 23.84447 23.86510 23.88538 23.92357 23.94315 23.97727 23.98040 23.98737 24.00180 24.05226 24.09827 24.18076 35.63946 49.91631 49.93833 50.01398 50.02394 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.069579 -0.243972 -0.253645 -0.471522 -0.345245 -0.029442 -0.377403 -0.183807 -0.277353 0.798688 -0.903699 0.400559 -0.356616 -0.539847 0.360872 0.000490 0.034902 -0.678959 -0.637142 0.190750 0.186837 0.163062 0.181300 0.375792 0.159636 0.162204 0.168316 0.168537 0.168961 0.164118 0.182418 0.183201 0.178705 0.178061 0.156242 0.156713 0.169149 0.155575 0.155594 0.167553 -0.00000 -2.0462 1.2443 1.2696 2.7106 -117.7683 -99.4516 -115.6041 26.9308 3.8813 -3.6003 -6.8269 11.4897 -4.6628 26.9308 3.8813 -3.6003 -117.7524 -1.0690 2.3280 -20.9473 31.5271 59.2408 -1.3384 8.5581 -6.0717 0.4327 -6438.9510 -2076.3941 -520.1763 560.7897 97.2045 31.2427 -7.4408 -9.2190 -3.8680 -1521.5522 -1192.2903 -461.3914 -70.0081 3.5151 2.9700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-01-24T00:00:00.000 0 Wavefunction diethofencarbCONF100 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-902.1122313 RMSD=4.248e-09 Dipole=0.8152432,0.4859221,-0.4863441 Quadrupole=-5.4201077,8.7884718,-3.3683641,-19.9766215,2.8075912,2.4159304 PG=C01[X(C14H21N1O4)] 0 -2.7621328401 -0.0171210356 -0.0674684862 0 1.7207159137 1.6731445264 0.5110363012 0 3.5129549218 -0.119658261 -0.1109717925 0 -4.0064640824 -1.680228658 0.8560651537 0 -1.7356737853 -1.7736749725 0.8999250083 0 -0.4084040147 -1.3481784501 0.6156409466 0 1.2779874789 0.3797867645 0.4588823539 0 -3.955179064 0.765860939 -0.422350563 0 2.2482805259 -0.5928793347 0.1221430034 0 -0.0317284072 -0.0020794782 0.7207413633 0 0.5423354598 -2.3070922391 0.2869372835 0 1.86806809 -1.9283795715 0.0504695136 0 -4.5162564692 0.2496800057 -1.7359279366 0 -3.478508457 2.2048029184 -0.4868872065 0 -2.9178401784 -1.1791757081 0.5734713467 0 0.7611342497 2.7195513037 0.7832314805 0 4.5455407785 -1.0651979399 -0.4627103977 0 1.497437781 4.0388039393 0.7076016325 0 5.8252590932 -0.2834783074 -0.6636486396 0 -4.6804983962 0.638710585 0.38255883 0 -0.7652993577 0.7354547668 1.001489493 0 0.2591912573 -3.3506666645 0.2125388975 0 2.5922085753 -2.6896854785 -0.2036966649 0 -1.8411456524 -2.7197609497 1.2422883242 0 -4.8017678329 -0.8006682565 -1.6533788901 0 -3.77489407 0.355073742 -2.5329114887 0 -5.4025573104 0.8287985564 -2.0078139568 0 -2.7092263791 2.3211859891 -1.2551499742 0 -4.3194606495 2.8559443881 -0.7374184443 0 -3.0678361342 2.5216106551 0.4743771522 0 0.33032695 2.5636984118 1.7775987294 0 -0.0439175825 2.6710442815 0.0425409215 0 4.255298818 -1.5919051629 -1.3777508861 0 4.6522941965 -1.7986343437 0.3433878971 0 2.3008615596 4.0803181902 1.4473403934 0 1.925269913 4.1894336161 -0.2867111386 0 0.7998696779 4.8556390314 0.9102973443 0 5.7131893311 0.4470142771 -1.4688175713 0 6.1085106301 0.2418230538 0.2519533258 0 6.63286981 -0.9699280326 -0.9309894854 Gaussian 16 24-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H21NO4)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7621,-.0171,-.0675;1.7207,1.6731,.511;3.513,-.1197,-.111;-4.0065,-1.6802,.8561;-1.7357,-1.7737,.8999;-.4084,-1.3482,.6156;1.278,.3798,.4589;-3.9552,.7659,-.4224;2.2483,-.5929,.1221;-.0317,-.0021,.7207;.5423,-2.3071,.2869;1.8681,-1.9284,.0505;-4.5163,.2497,-1.7359;-3.4785,2.2048,-.4869;-2.9178,-1.1792,.5735;.7611,2.7196,.7832;4.5455,-1.0652,-.4627;1.4974,4.0388,.7076;5.8253,-.2835,-.6636;-4.6805,.6387,.3826;-.7653,.7355,1.0015;.2592,-3.3507,.2125;2.5922,-2.6897,-.2037;-1.8411,-2.7198,1.2423;-4.8018,-.8007,-1.6534;-3.7749,.3551,-2.5329;-5.4026,.8288,-2.0078;-2.7092,2.3212,-1.2551;-4.3195,2.8559,-.7374;-3.0678,2.5216,.4744;.3303,2.5637,1.7776;-.0439,2.671,.0425;4.2553,-1.5919,-1.3778;4.6523,-1.7986,.3434;2.3009,4.0803,1.4473;1.9253,4.1894,-.2867;.7999,4.8556,.9103;5.7132,.447,-1.4688;6.1085,.2418,.252;6.6329,-.9699,-.931; oldchk=/home/apulgar/almacen/pesticidas/B/diethofencarb/gaussian/water/CONF100/ #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum diethofencarb CONF100 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 563 A 544 A 544 852 563 72 72 1473.0448269844 40 40 40 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 -0.0361488287 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.825723 0.000000 6.276076 2.610202 0.000000 2.273148 6.645656 7.740297 0.000000 2.252765 4.896777 5.595157 2.273135 0.000000 2.788977 3.697633 4.173043 3.621339 1.422501 0.000000 4.093550 1.368029 2.359928 5.685670 3.730157 2.419577 0.000000 1.470497 5.823243 7.526894 2.760495 3.622687 4.257488 5.320870 0.000000 5.046949 2.358904 1.370285 6.390837 4.227424 2.805707 1.414546 6.373818 0.000000 2.841938 2.433395 3.642849 4.316598 2.464566 1.401754 1.389154 4.158107 2.430186 0.000000 4.035974 4.157053 3.710496 4.626926 2.418598 1.389772 2.791069 5.493065 2.424032 2.414709 0.000000 5.010547 3.633842 2.450141 5.934702 3.705734 2.416273 2.417153 6.433716 1.390417 2.787315 1.398895 0.000000 2.435547 6.780481 8.200313 3.271523 4.332820 4.995746 6.197369 1.518794 7.065500 5.119531 6.018174 6.978163 0.000000 2.371930 5.320756 7.377330 4.144361 4.559496 4.823358 5.181642 1.517213 6.402660 4.267199 6.092880 6.779220 2.541560 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2.691212 6.419085 7.694407 3.959955 4.524860 4.914032 5.872227 2.157711 6.650305 4.972434 5.803201 6.612945 1.093576 2.774087 3.569044 6.096155 8.690946 7.201963 9.801267 3.066029 4.657718 6.127304 7.432079 5.238905 1.778704 0.000000 3.384134 7.602536 9.164275 4.055379 5.354797 6.046760 7.135536 2.147687 8.068036 6.081215 7.102214 8.043666 1.093083 2.812218 4.107166 7.025381 10.243985 8.080071 11.362561 2.504273 5.528904 7.379247 8.919128 5.986576 1.772494 1.774663 0.000000 2.623179 4.812874 6.781033 4.706525 4.728640 4.717826 4.754452 2.159859 5.913171 4.058412 5.862734 6.380836 2.790635 1.093420 3.954732 4.044391 8.045322 4.949609 8.942684 3.065734 3.374288 6.567764 7.370183 5.692267 3.779324 2.575640 3.169819 0.000000 3.335957 6.280238 8.401987 4.818093 5.548894 5.899304 6.236499 2.144858 7.467828 5.355294 7.165425 7.861045 2.797921 1.092681 4.468240 5.305038 9.697374 6.109300 10.619640 2.510144 4.489136 7.771003 8.877502 6.414809 3.800318 3.126452 2.626085 1.773941 0.000000 2.613850 4.863278 7.115177 4.322287 4.517214 4.697638 4.844980 2.161979 6.171322 3.955712 6.031985 6.659224 3.484973 1.092267 3.705150 3.846503 8.467989 4.816430 9.394188 2.480811 2.961398 6.754355 7.723568 5.437502 4.309455 3.773274 3.804972 1.777649 1.773920 0.000000 4.430374 2.080973 4.571239 6.137418 4.883798 4.147125 2.721497 5.141747 4.047600 2.798437 5.098198 5.052365 6.417860 4.445664 5.099963 1.094829 5.996324 2.164019 6.652848 5.546178 2.268307 6.118348 6.053072 5.737316 7.030574 6.349123 7.085562 4.300612 5.294454 3.639735 0.000000 3.824530 2.080679 4.523597 5.941142 4.832461 4.076205 2.677804 4.375364 3.989199 2.757842 5.018492 4.981009 5.387743 3.506293 4.833789 1.095027 5.939521 2.165375 6.608717 5.073842 2.277385 6.031731 5.978898 5.807771 6.129117 5.090860 6.026014 2.985008 4.350034 3.058251 1.778204 0.000000 7.310344 4.544467 2.079258 8.558882 6.411911 5.077710 4.015616 8.595568 2.697380 5.030886 4.131438 2.802124 8.969945 8.661432 7.445236 5.955475 1.094970 6.607524 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10.268884 11.745458 9.184095 10.796067 9.457920 6.411404 6.617956 3.074555 2.508464 5.537254 5.776962 7.064162 1.777480 0.000000 9.482594 5.761469 3.336054 10.811731 8.604114 7.219050 5.694580 10.741436 4.525028 6.934105 6.353421 4.958349 11.244482 10.607361 9.670742 7.143395 2.141332 7.358331 1.093124 11.502410 7.834265 6.899228 4.451232 8.921546 11.458684 10.613356 12.216647 9.910160 11.602944 10.405268 7.716541 7.667068 2.497858 2.496692 7.065956 7.013958 8.446979 1.772793 1.772751 0.000000 C14H21NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7586,-.1173,.1303;-1.7207,1.6044,-.3788;-3.5158,-.1788,.2625;3.9787,-1.7853,-.8165;1.7069,-1.8637,-.8284;.3866,-1.4305,-.5239;-1.2859,.308,-.3374;3.9617,.6566,.4708;-2.2577,-.6595,.0098;.0174,-.0816,-.6191;-.5657,-2.3842,-.185;-1.8854,-1.9977,.0715;4.5379,.1322,1.7745;3.4955,2.0984,.547;2.8975,-1.2781,-.5168;-.7582,2.6454,-.6611;-4.5495,-1.1187,.6256;-1.4846,3.9692,-.5705;-5.8211,-.3293,.8473;4.6747,.5275,-.3447;.7518,.6521,-.9077;-.2884,-3.4299,-.1182;-2.6109,-2.7551,.3334;1.8013,-2.8092,-1.1755;4.8152,-.9197,1.6844;3.8086,.2397,2.5823;5.4318,.7045,2.0358;2.738,2.2172,1.3265;4.3442,2.7431,.7878;3.0734,2.4213,-.4073;-.3426,2.4902,-1.662;.0569,2.589,.068;-4.2499,-1.6505,1.5346;-4.6726,-1.8486,-.1814;-2.2982,4.0186,-1.2986;-1.8973,4.1192,.4303;-.7846,4.7822,-.7803;-5.6928,.3976,1.6533;-6.1138,.201,-.0624;-6.6294,-1.0114,1.1238; 0.5534290 0.1946383 0.1558637 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= 544 RedAO= T EigKep= 1.27D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 9.72D-07 NBFU= 542 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= 558 558 558 558 558 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -902.112231282323 -902.112231282 1 8.982996360319e+02 -5.052183992957e+03 1.778748944758e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323975912 LenY= 11323658380 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 4.6557 266.31 0.1110 0.000 71 73 -0.13770 71 74 -0.20544 72 73 0.57083 72 74 -0.32212 -901.941138187 2 Singlet-A 4.9782 249.05 0.3942 0.000 71 73 0.18297 72 73 0.36082 72 74 0.56506 3 Singlet-A 5.1298 241.69 0.0230 0.000 72 75 0.65955 72 76 0.13173 72 77 -0.11840 4 Singlet-A 5.4265 228.48 0.0060 0.000 72 76 0.63504 72 77 0.21295 72 79 -0.10448 72 81 0.10185 5 Singlet-A 5.5675 222.69 0.0024 0.000 72 75 0.13594 72 76 -0.20782 72 77 0.63565 72 79 -0.13653 6 Singlet-A 5.7778 214.59 0.1315 0.000 71 73 -0.17862 71 74 -0.23118 72 78 0.49640 72 79 -0.30982 72 80 -0.10236 72 81 0.12741 7 Singlet-A 5.8255 212.83 0.1888 0.000 71 73 0.43404 71 74 0.21547 72 74 -0.17181 72 75 -0.10857 72 77 -0.11302 72 79 -0.38418 72 80 0.12617 8 Singlet-A 5.8535 211.81 0.0535 0.000 71 73 0.36251 72 74 -0.10803 72 78 0.30645 72 79 0.36508 72 80 -0.28937 72 83 0.10757 9 Singlet-A 5.9391 208.76 0.0118 0.000 71 75 -0.10928 72 78 0.28447 72 79 0.24449 72 80 0.56269 10 Singlet-A 5.9998 206.65 0.2621 0.000 71 73 -0.18109 71 74 0.47871 71 75 -0.22614 72 73 0.10869 72 78 0.18109 72 80 -0.17349 72 81 -0.23133 72 82 0.11380 PT11712.600S 2023-01-24T06:46:13.000 -19.16759 -19.15748 -19.15587 -19.10901 -14.35314 -10.33481 -10.24018 -10.23605 -10.23323 -10.22210 -10.22089 -10.22038 -10.17727 -10.17522 -10.17388 -10.15764 -10.15744 -10.15734 -10.15645 -1.11808 -1.07762 -1.05692 -1.02483 -0.94912 -0.85547 -0.79722 -0.78297 -0.76904 -0.74567 -0.72619 -0.69252 -0.66754 -0.64209 -0.63153 -0.61184 -0.59009 -0.56846 -0.55614 -0.54095 -0.52820 -0.49681 -0.49266 -0.48710 -0.48133 -0.47774 -0.47030 -0.45096 -0.44644 -0.43221 -0.42395 -0.41465 -0.40216 -0.40029 -0.39483 -0.38992 -0.38736 -0.38211 -0.38154 -0.37684 -0.37137 -0.36463 -0.35927 -0.34412 -0.34117 -0.33505 -0.33290 -0.32071 -0.31130 -0.29958 -0.28912 -0.24570 -0.21008 -0.01343 -0.00866 0.00485 0.01364 0.01697 0.02532 0.02821 0.02977 0.03477 0.04102 0.04178 0.04653 0.04848 0.05245 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0.62325 0.63050 0.63655 0.64349 0.64762 0.65452 0.65733 0.66137 0.66892 0.67139 0.67279 0.67977 0.68173 0.68499 0.69348 0.69727 0.70027 0.70563 0.71199 0.71945 0.72962 0.73502 0.73574 0.74338 0.74882 0.75664 0.76277 0.76408 0.77483 0.77737 0.78258 0.79437 0.80417 0.81482 0.82644 0.83523 0.85762 0.86385 0.86719 0.88831 0.89706 0.91375 0.91470 0.92768 0.93429 0.94106 0.95142 0.95810 0.96663 0.98117 0.99419 1.00011 1.01255 1.01489 1.02129 1.03130 1.03796 1.04192 1.05116 1.06018 1.07819 1.09001 1.09952 1.11770 1.12649 1.14288 1.15017 1.16472 1.17845 1.19071 1.20636 1.22130 1.23215 1.24058 1.24571 1.25699 1.26304 1.26677 1.27660 1.28380 1.28991 1.29354 1.30307 1.32112 1.33702 1.36133 1.36373 1.41173 1.41317 1.43403 1.46020 1.46405 1.46654 1.47140 1.47581 1.48879 1.49397 1.51949 1.52899 1.53454 1.53700 1.54698 1.55051 1.55383 1.56000 1.57070 1.57446 1.57795 1.58244 1.58821 1.58871 1.59555 1.59803 1.60111 1.60900 1.61609 1.62397 1.63428 1.64781 1.65343 1.66534 1.66998 1.67163 1.68334 1.68581 1.68847 1.69934 1.70766 1.71606 1.73169 1.73731 1.74245 1.74422 1.76458 1.78972 1.79701 1.80672 1.81876 1.82549 1.84355 1.84510 1.86323 1.86740 1.86980 1.87652 1.88269 1.88994 1.91692 1.92671 1.93796 1.94558 1.95421 1.97238 1.98029 1.99402 2.00658 2.01691 2.02362 2.04443 2.05550 2.06640 2.07118 2.08286 2.10558 2.12555 2.12801 2.14193 2.14576 2.16736 2.17920 2.20062 2.20911 2.23708 2.24214 2.25296 2.26242 2.27253 2.28007 2.30367 2.31839 2.32378 2.35328 2.36214 2.37491 2.38405 2.38927 2.42915 2.45702 2.46329 2.46838 2.47504 2.48035 2.49126 2.50886 2.52183 2.52799 2.53290 2.53698 2.54808 2.55669 2.56056 2.56769 2.58852 2.59048 2.59583 2.60147 2.60646 2.61043 2.61950 2.63474 2.64097 2.65524 2.65939 2.67305 2.67582 2.67792 2.68511 2.69501 2.71310 2.72463 2.73136 2.75349 2.75580 2.77069 2.77623 2.80307 2.81498 2.82015 2.82895 2.83870 2.84889 2.86640 2.87713 2.89959 2.91441 2.92838 2.93135 2.93802 2.94657 2.94939 2.97829 3.00818 3.01833 3.05906 3.06547 3.07059 3.07723 3.09522 3.10630 3.11159 3.13827 3.16630 3.17731 3.18640 3.20796 3.23931 3.26817 3.28900 3.31062 3.32791 3.33455 3.35575 3.38994 3.39998 3.42133 3.42492 3.45793 3.50994 3.58152 3.61497 3.65739 3.74089 3.79003 3.80434 3.81144 3.81497 3.81992 3.82117 3.82189 3.82264 3.82533 3.84752 3.85897 3.91267 3.96444 4.02079 4.03007 4.07077 4.11881 4.12422 4.16889 4.18846 4.20610 4.26213 4.27642 4.32511 4.33552 4.79952 4.86286 5.01486 5.01953 5.06889 5.08067 5.09090 5.20821 5.32406 5.39608 5.48588 5.69691 5.75957 5.88459 5.89098 23.61082 23.80765 23.84447 23.86510 23.88538 23.92357 23.94315 23.97727 23.98040 23.98737 24.00180 24.05226 24.09827 24.18076 35.63946 49.91631 49.93833 50.01398 50.02394 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.069579 -0.243972 -0.253645 -0.471522 -0.345245 -0.029442 -0.377403 -0.183807 -0.277353 0.798688 -0.903699 0.400559 -0.356616 -0.539847 0.360872 0.000490 0.034902 -0.678959 -0.637142 0.190750 0.186837 0.163062 0.181300 0.375792 0.159636 0.162204 0.168316 0.168537 0.168961 0.164118 0.182418 0.183201 0.178705 0.178061 0.156242 0.156713 0.169149 0.155575 0.155594 0.167553 -0.00000 -2.0462 1.2443 1.2696 2.7106 -117.7683 -99.4516 -115.6041 26.9308 3.8813 -3.6003 -6.8269 11.4897 -4.6628 26.9308 3.8813 -3.6003 -117.7524 -1.0690 2.3280 -20.9473 31.5271 59.2408 -1.3384 8.5581 -6.0717 0.4327 -6438.9510 -2076.3941 -520.1763 560.7897 97.2045 31.2427 -7.4408 -9.2190 -3.8680 -1521.5522 -1192.2903 -461.3914 -70.0081 3.5151 2.9700 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-01-24T00:00:00.000 0 Electronic spectrum diethofencarb CONF100 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-902.1122313 RMSD=5.890e-09 PG=C01 [X(C14H21N1O4)] 0 -2.7621328401 -0.0171210356 -0.0674684862 0 1.7207159137 1.6731445264 0.5110363012 0 3.5129549218 -0.119658261 -0.1109717925 0 -4.0064640824 -1.680228658 0.8560651537 0 -1.7356737853 -1.7736749725 0.8999250083 0 -0.4084040147 -1.3481784501 0.6156409466 0 1.2779874789 0.3797867645 0.4588823539 0 -3.955179064 0.765860939 -0.422350563 0 2.2482805259 -0.5928793347 0.1221430034 0 -0.0317284072 -0.0020794782 0.7207413633 0 0.5423354598 -2.3070922391 0.2869372835 0 1.86806809 -1.9283795715 0.0504695136 0 -4.5162564692 0.2496800057 -1.7359279366 0 -3.478508457 2.2048029184 -0.4868872065 0 -2.9178401784 -1.1791757081 0.5734713467 0 0.7611342497 2.7195513037 0.7832314805 0 4.5455407785 -1.0651979399 -0.4627103977 0 1.497437781 4.0388039393 0.7076016325 0 5.8252590932 -0.2834783074 -0.6636486396 0 -4.6804983962 0.638710585 0.38255883 0 -0.7652993577 0.7354547668 1.001489493 0 0.2591912573 -3.3506666645 0.2125388975 0 2.5922085753 -2.6896854785 -0.2036966649 0 -1.8411456524 -2.7197609497 1.2422883242 0 -4.8017678329 -0.8006682565 -1.6533788901 0 -3.77489407 0.355073742 -2.5329114887 0 -5.4025573104 0.8287985564 -2.0078139568 0 -2.7092263791 2.3211859891 -1.2551499742 0 -4.3194606495 2.8559443881 -0.7374184443 0 -3.0678361342 2.5216106551 0.4743771522 0 0.33032695 2.5636984118 1.7775987294 0 -0.0439175825 2.6710442815 0.0425409215 0 4.255298818 -1.5919051629 -1.3777508861 0 4.6522941965 -1.7986343437 0.3433878971 0 2.3008615596 4.0803181902 1.4473403934 0 1.925269913 4.1894336161 -0.2867111386 0 0.7998696779 4.8556390314 0.9102973443 0 5.7131893311 0.4470142771 -1.4688175713 0 6.1085106301 0.2418230538 0.2519533258 0 6.63286981 -0.9699280326 -0.9309894854 Gaussian 16 24-Jan-2023 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 114 C1[X(C14H21NO4)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-2.7621,-.0171,-.0675;1.7207,1.6731,.511;3.513,-.1197,-.111;-4.0065,-1.6802,.8561;-1.7357,-1.7737,.8999;-.4084,-1.3482,.6156;1.278,.3798,.4589;-3.9552,.7659,-.4224;2.2483,-.5929,.1221;-.0317,-.0021,.7207;.5423,-2.3071,.2869;1.8681,-1.9284,.0505;-4.5163,.2497,-1.7359;-3.4785,2.2048,-.4869;-2.9178,-1.1792,.5735;.7611,2.7196,.7832;4.5455,-1.0652,-.4627;1.4974,4.0388,.7076;5.8253,-.2835,-.6636;-4.6805,.6387,.3826;-.7653,.7355,1.0015;.2592,-3.3507,.2125;2.5922,-2.6897,-.2037;-1.8411,-2.7198,1.2423;-4.8018,-.8007,-1.6534;-3.7749,.3551,-2.5329;-5.4026,.8288,-2.0078;-2.7092,2.3212,-1.2551;-4.3195,2.8559,-.7374;-3.0678,2.5216,.4744;.3303,2.5637,1.7776;-.0439,2.671,.0425;4.2553,-1.5919,-1.3778;4.6523,-1.7986,.3434;2.3009,4.0803,1.4473;1.9253,4.1894,-.2867;.7999,4.8556,.9103;5.7132,.447,-1.4688;6.1085,.2418,.252;6.6329,-.9699,-.931; oldchk=/home/apulgar/almacen/pesticidas/B/diethofencarb/gaussian/water/CONF100/ #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point diethofencarb CONF100 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1044 A 930 A 930 1333 1044 72 72 1473.0448269844 40 40 40 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 -0.0361488287 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 4.825723 0.000000 6.276076 2.610202 0.000000 2.273148 6.645656 7.740297 0.000000 2.252765 4.896777 5.595157 2.273135 0.000000 2.788977 3.697633 4.173043 3.621339 1.422501 0.000000 4.093550 1.368029 2.359928 5.685670 3.730157 2.419577 0.000000 1.470497 5.823243 7.526894 2.760495 3.622687 4.257488 5.320870 0.000000 5.046949 2.358904 1.370285 6.390837 4.227424 2.805707 1.414546 6.373818 0.000000 2.841938 2.433395 3.642849 4.316598 2.464566 1.401754 1.389154 4.158107 2.430186 0.000000 4.035974 4.157053 3.710496 4.626926 2.418598 1.389772 2.791069 5.493065 2.424032 2.414709 0.000000 5.010547 3.633842 2.450141 5.934702 3.705734 2.416273 2.417153 6.433716 1.390417 2.787315 1.398895 0.000000 2.435547 6.780481 8.200313 3.271523 4.332820 4.995746 6.197369 1.518794 7.065500 5.119531 6.018174 6.978163 0.000000 2.371930 5.320756 7.377330 4.144361 4.559496 4.823358 5.181642 1.517213 6.402660 4.267199 6.092880 6.779220 2.541560 0.000000 1.336196 5.445717 6.553332 1.231266 1.362908 2.515474 4.477551 2.418864 5.218835 3.120398 3.650632 4.872346 3.151173 3.590267 0.000000 4.541638 1.445633 4.053792 6.487940 5.141668 4.235839 2.418024 5.245374 3.690642 2.835456 5.055821 4.833788 6.348014 4.455641 5.364599 0.000000 7.393022 4.052942 1.443606 8.674919 6.466249 5.077843 3.689745 8.695783 2.417135 4.845841 4.257925 2.859597 9.244791 8.664806 7.535829 5.495310 0.000000 5.932555 2.384289 4.693099 7.938659 6.653939 5.714916 3.674020 6.459100 4.728532 4.320563 6.431141 6.014688 7.516170 5.436028 6.836665 1.512710 6.058993 0.000000 8.612182 4.696332 2.383073 10.046055 7.863406 6.452033 4.730505 9.839528 3.675319 6.024950 5.736542 4.344540 10.410619 9.632387 8.875501 6.062756 1.512991 6.268372 0.000000 2.076720 6.485530 8.243262 2.460896 3.841779 4.717292 5.964597 1.090933 7.042202 4.704896 5.997074 7.041588 2.160164 2.157165 2.539315 5.839675 9.420063 7.059262 10.597921 0.000000 2.386710 2.701866 4.502471 4.044975 2.692150 2.148902 2.143815 3.493362 3.408722 1.077452 3.387859 3.864593 4.668952 3.425749 2.912463 2.512822 5.795796 4.014781 6.873600 3.964999 0.000000 4.507697 5.240595 4.596852 4.626046 2.634177 2.148984 3.874908 5.925352 3.401476 3.399403 1.083860 2.153521 6.289986 6.732224 3.865123 6.117613 4.904296 7.508836 6.415330 6.351738 4.285839 0.000000 5.985827 4.506066 2.731558 6.759037 4.559344 3.387422 3.404093 7.406544 2.149664 3.868185 2.142214 1.081003 7.843333 7.803193 5.765958 5.795404 2.553733 6.877613 4.056354 8.019612 4.945394 2.460309 0.000000 3.141328 5.702561 6.103953 2.432776 1.011640 2.080066 4.466532 4.403376 4.743602 3.306326 2.600764 3.975548 4.984332 5.470131 1.994991 6.047207 6.814276 7.557131 8.266912 4.481115 3.626837 2.422775 4.663304 0.000000 2.699846 7.303919 8.483950 2.775508 4.106950 4.974924 6.543588 2.164753 7.273159 5.387714 5.881631 6.975783 1.091587 3.484907 2.941311 7.019608 9.426550 8.287021 10.685539 2.496309 5.069623 5.966360 7.767937 4.564328 0.000000 2.691212 6.419085 7.694407 3.959955 4.524860 4.914032 5.872227 2.157711 6.650305 4.972434 5.803201 6.612945 1.093576 2.774087 3.569044 6.096155 8.690946 7.201963 9.801267 3.066029 4.657718 6.127304 7.432079 5.238905 1.778704 0.000000 3.384134 7.602536 9.164275 4.055379 5.354797 6.046760 7.135536 2.147687 8.068036 6.081215 7.102214 8.043666 1.093083 2.812218 4.107166 7.025381 10.243985 8.080071 11.362561 2.504273 5.528904 7.379247 8.919128 5.986576 1.772494 1.774663 0.000000 2.623179 4.812874 6.781033 4.706525 4.728640 4.717826 4.754452 2.159859 5.913171 4.058412 5.862734 6.380836 2.790635 1.093420 3.954732 4.044391 8.045322 4.949609 8.942684 3.065734 3.374288 6.567764 7.370183 5.692267 3.779324 2.575640 3.169819 0.000000 3.335957 6.280238 8.401987 4.818093 5.548894 5.899304 6.236499 2.144858 7.467828 5.355294 7.165425 7.861045 2.797921 1.092681 4.468240 5.305038 9.697374 6.109300 10.619640 2.510144 4.489136 7.771003 8.877502 6.414809 3.800318 3.126452 2.626085 1.773941 0.000000 2.613850 4.863278 7.115177 4.322287 4.517214 4.697638 4.844980 2.161979 6.171322 3.955712 6.031985 6.659224 3.484973 1.092267 3.705150 3.846503 8.467989 4.816430 9.394188 2.480811 2.961398 6.754355 7.723568 5.437502 4.309455 3.773274 3.804972 1.777649 1.773920 0.000000 4.430374 2.080973 4.571239 6.137418 4.883798 4.147125 2.721497 5.141747 4.047600 2.798437 5.098198 5.052365 6.417860 4.445664 5.099963 1.094829 5.996324 2.164019 6.652848 5.546178 2.268307 6.118348 6.053072 5.737316 7.030574 6.349123 7.085562 4.300612 5.294454 3.639735 0.000000 3.824530 2.080679 4.523597 5.941142 4.832461 4.076205 2.677804 4.375364 3.989199 2.757842 5.018492 4.981009 5.387743 3.506293 4.833789 1.095027 5.939521 2.165375 6.608717 5.073842 2.277385 6.031731 5.978898 5.807771 6.129117 5.090860 6.026014 2.985008 4.350034 3.058251 1.778204 0.000000 7.310344 4.544467 2.079258 8.558882 6.411911 5.077710 4.015616 8.595568 2.697380 5.030886 4.131438 2.802124 8.969945 8.661432 7.445236 5.955475 1.094970 6.607524 2.164878 9.376716 6.023603 4.646627 2.312876 6.730773 9.095740 8.343208 9.976521 7.989488 9.680903 8.601145 6.529217 6.218780 0.000000 7.636512 4.547033 2.079302 8.674731 6.412214 5.087996 4.018060 9.013966 2.698532 5.030912 4.141676 2.802597 9.621926 9.100924 7.598921 5.979012 1.095043 6.645409 2.164640 9.645890 6.017061 4.661038 2.310244 6.619763 9.714026 9.161280 10.655120 8.586048 10.164922 8.847717 6.306053 6.490219 1.778387 0.000000 6.687119 2.647210 4.640831 8.562468 7.131796 6.123759 3.964499 7.322528 4.857745 4.757614 6.725917 6.184093 8.442753 6.376513 7.460615 2.159511 5.929858 1.092898 5.993361 7.856068 4.559412 7.804658 6.974508 7.964882 9.158921 8.163005 9.047272 5.958102 7.078201 5.674429 2.508428 3.075305 6.631371 6.427288 0.000000 6.301977 2.647632 4.595639 8.422846 7.097132 6.076629 3.935517 6.805801 4.810615 4.734299 6.666815 6.127365 7.688638 5.760178 7.281318 2.158829 5.874347 1.092880 5.946338 7.529391 4.563835 7.738099 6.911872 8.016277 8.486574 7.227697 8.243368 5.089870 6.401405 5.319022 3.073798 2.508309 6.327976 6.609890 1.777614 0.000000 6.114546 3.337010 5.758247 8.113036 7.097668 6.327251 4.523895 6.411920 5.692577 4.932030 7.194416 6.921218 7.515222 5.223368 7.096042 2.140214 7.139434 1.093118 7.358150 6.935087 4.408400 8.253645 7.834882 8.029437 8.363288 7.282804 7.949901 4.840079 5.737708 4.538377 2.495130 2.497485 7.664593 7.709858 1.772714 1.772903 0.000000 8.602923 4.622019 2.646865 10.217725 8.125759 6.711303 4.836482 9.730062 3.951978 6.164409 6.116004 4.768195 10.234835 9.409640 9.017212 5.895676 2.159269 5.950657 1.092921 10.559029 6.939483 6.855322 4.602167 8.628241 10.590330 9.548009 11.135354 8.631064 10.343692 9.229646 6.632856 6.354116 2.508173 3.074496 5.774847 5.454485 7.016899 0.000000 8.880169 4.622613 2.645618 10.313678 8.124859 6.717928 4.836921 10.099859 3.951576 6.162936 6.122132 4.767780 10.809135 9.813771 9.143173 5.917417 2.159149 5.990549 1.092932 10.797097 6.932153 6.864552 4.600624 8.541006 11.124354 10.268884 11.745458 9.184095 10.796067 9.457920 6.411404 6.617956 3.074555 2.508464 5.537254 5.776962 7.064162 1.777480 0.000000 9.482594 5.761469 3.336054 10.811731 8.604114 7.219050 5.694580 10.741436 4.525028 6.934105 6.353421 4.958349 11.244482 10.607361 9.670742 7.143395 2.141332 7.358331 1.093124 11.502410 7.834265 6.899228 4.451232 8.921546 11.458684 10.613356 12.216647 9.910160 11.602944 10.405268 7.716541 7.667068 2.497858 2.496692 7.065956 7.013958 8.446979 1.772793 1.772751 0.000000 C14H21NO4 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 246.15409999999986 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;5;1;2;3;4;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40/rA:40nO0O0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:2.7586,-.1173,.1303;-1.7207,1.6044,-.3788;-3.5158,-.1788,.2625;3.9787,-1.7853,-.8165;1.7069,-1.8637,-.8284;.3866,-1.4305,-.5239;-1.2859,.308,-.3374;3.9617,.6566,.4708;-2.2577,-.6595,.0098;.0174,-.0816,-.6191;-.5657,-2.3842,-.185;-1.8854,-1.9977,.0715;4.5379,.1322,1.7745;3.4955,2.0984,.547;2.8975,-1.2781,-.5168;-.7582,2.6454,-.6611;-4.5495,-1.1187,.6256;-1.4846,3.9692,-.5705;-5.8211,-.3293,.8473;4.6747,.5275,-.3447;.7518,.6521,-.9077;-.2884,-3.4299,-.1182;-2.6109,-2.7551,.3334;1.8013,-2.8092,-1.1755;4.8152,-.9197,1.6844;3.8086,.2397,2.5823;5.4318,.7045,2.0358;2.738,2.2172,1.3265;4.3442,2.7431,.7878;3.0734,2.4213,-.4073;-.3426,2.4902,-1.662;.0569,2.589,.068;-4.2499,-1.6505,1.5346;-4.6726,-1.8486,-.1814;-2.2982,4.0186,-1.2986;-1.8973,4.1192,.4303;-.7846,4.7822,-.7803;-5.6928,.3976,1.6533;-6.1138,.201,-.0624;-6.6294,-1.0114,1.1238; 0.5534290 0.1946383 0.1558637 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= 930 RedAO= T EigKep= 1.33D-06 NBF= 930 NBsUse= 926 1.00D-06 EigRej= 8.03D-07 NBFU= 926 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= 1023 1023 1023 1023 1023 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -902.118052531226 -902.173410725471 -0.055358194245 -902.173479984723 -0.000069259252 -902.173664497491 -0.000184512768 -902.173678039502 -0.000013542011 -902.173680999701 -0.000002960199 -902.173681137776 -0.000000138075 -902.173681164639 -0.000000026863 -902.173681165687 -0.000000001047 -902.173681165880 -0.000000000194 -902.173681165923 -0.000000000042 -902.173681166 11 8.980508688441e+02 -5.052238055465e+03 1.778990324570e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322422780 LenY= 11321331800 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. PT9433.700S 2023-01-24T07:05:55.000 -19.16669 -19.15684 -19.15518 -19.10727 -14.35112 -10.33076 -10.23764 -10.23346 -10.23134 -10.21973 -10.21895 -10.21842 -10.17525 -10.17311 -10.17181 -10.15624 -10.15603 -10.15592 -10.15501 -1.11404 -1.07444 -1.05366 -1.02104 -0.94632 -0.85273 -0.79543 -0.78102 -0.76722 -0.74374 -0.72424 -0.69177 -0.66544 -0.63995 -0.62962 -0.60994 -0.58844 -0.56668 -0.55449 -0.53884 -0.52615 -0.49487 -0.49092 -0.48631 -0.47980 -0.47701 -0.46845 -0.44977 -0.44503 -0.43073 -0.42279 -0.41404 -0.40094 -0.39937 -0.39377 -0.38932 -0.38692 -0.38167 -0.38109 -0.37595 -0.37032 -0.36381 -0.35873 -0.34323 -0.34022 -0.33419 -0.33201 -0.32015 -0.31045 -0.29842 -0.28854 -0.24494 -0.20922 -0.01309 -0.00818 0.00374 0.01268 0.01568 0.02427 0.02746 0.02852 0.03406 0.03990 0.04181 0.04547 0.04686 0.05113 0.05731 0.06025 0.06163 0.06547 0.06761 0.07720 0.07859 0.08089 0.08615 0.08796 0.09361 0.09407 0.10044 0.10174 0.10437 0.11073 0.11219 0.11464 0.12113 0.12309 0.12696 0.13640 0.13865 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0.60903 0.61463 0.61660 0.62638 0.62918 0.63188 0.63310 0.63822 0.64575 0.64705 0.65369 0.65525 0.66280 0.66834 0.66860 0.67314 0.67495 0.68050 0.68450 0.68766 0.69437 0.69659 0.70176 0.70447 0.70637 0.71392 0.71607 0.72002 0.72597 0.72929 0.73500 0.73966 0.74575 0.75076 0.75628 0.75965 0.76499 0.77127 0.77400 0.78823 0.79044 0.79747 0.80220 0.80932 0.81204 0.81877 0.82452 0.83073 0.83688 0.84176 0.84527 0.85225 0.86075 0.86809 0.87579 0.87829 0.88813 0.88999 0.89544 0.90123 0.90525 0.91276 0.92028 0.92169 0.92548 0.93660 0.94008 0.95131 0.95537 0.95903 0.96717 0.96803 0.98515 0.98947 0.99575 1.01151 1.01312 1.01917 1.02306 1.03462 1.03542 1.03948 1.05082 1.06015 1.06054 1.06609 1.07042 1.07614 1.07854 1.08739 1.09259 1.09832 1.10188 1.10706 1.10825 1.11609 1.11892 1.12420 1.13174 1.13630 1.13941 1.14319 1.14513 1.15163 1.15985 1.16300 1.16925 1.17120 1.17608 1.17692 1.18331 1.19809 1.19976 1.21075 1.21161 1.21324 1.22297 1.22646 1.23037 1.23693 1.24357 1.25188 1.25528 1.25808 1.25957 1.26803 1.27472 1.27752 1.28166 1.28621 1.29260 1.29494 1.30562 1.30835 1.31184 1.31667 1.32005 1.32575 1.32706 1.33546 1.33809 1.34087 1.34463 1.35056 1.35371 1.36330 1.36651 1.36849 1.37692 1.37914 1.38187 1.38532 1.39259 1.39473 1.40112 1.40371 1.41906 1.42238 1.43158 1.43280 1.43912 1.44895 1.45721 1.46813 1.46918 1.47425 1.48367 1.48772 1.48979 1.49486 1.50045 1.50899 1.51402 1.51707 1.52490 1.53010 1.53294 1.54125 1.54539 1.55100 1.55840 1.57127 1.57752 1.58061 1.58719 1.59206 1.60656 1.61261 1.62437 1.62870 1.63759 1.63798 1.64277 1.66180 1.66782 1.67455 1.68732 1.70058 1.71094 1.71249 1.71650 1.72521 1.73610 1.74236 1.76102 1.77035 1.77891 1.79293 1.80040 1.81043 1.82308 1.83611 1.84584 1.85617 1.86760 1.89359 1.91495 1.92475 1.92780 1.94005 1.94862 1.96201 1.96945 1.97614 1.98649 1.99405 2.00386 2.00618 2.02182 2.02728 2.03413 2.03818 2.04875 2.06206 2.07171 2.08220 2.09530 2.10230 2.11390 2.12455 2.13256 2.13614 2.14595 2.15424 2.15851 2.17043 2.17512 2.18450 2.19004 2.19910 2.20391 2.21947 2.22077 2.23408 2.23829 2.25489 2.26877 2.27902 2.28448 2.29561 2.30117 2.32407 2.33303 2.36068 2.36500 2.38030 2.40070 2.42101 2.43336 2.43816 2.44224 2.45928 2.46629 2.50110 2.52872 2.55315 2.59733 2.60763 2.61799 2.63176 2.64885 2.67044 2.67434 2.69962 2.72227 2.72846 2.75178 2.76022 2.76975 2.78316 2.79172 2.80293 2.82175 2.83365 2.83628 2.83896 2.85300 2.86186 2.87068 2.87748 2.87958 2.88489 2.89444 2.89968 2.90305 2.91009 2.91452 2.91804 2.92604 2.93400 2.93834 2.95631 2.96396 2.96721 2.97119 2.97594 2.98021 2.98704 2.99663 3.00427 3.01444 3.01933 3.02440 3.03752 3.04203 3.06005 3.06465 3.07211 3.08106 3.08866 3.09927 3.11045 3.12107 3.12666 3.13335 3.14296 3.14502 3.15601 3.17056 3.18452 3.19167 3.19962 3.20146 3.20443 3.21038 3.22013 3.22826 3.23453 3.24190 3.24825 3.26150 3.26951 3.27706 3.28115 3.29157 3.31247 3.31831 3.32420 3.32728 3.33575 3.33945 3.34791 3.35380 3.35639 3.36739 3.37565 3.38051 3.39850 3.41020 3.41345 3.42250 3.43828 3.45118 3.46550 3.47307 3.47985 3.48856 3.49691 3.51927 3.52334 3.52649 3.53667 3.54879 3.55414 3.56865 3.57777 3.59519 3.60656 3.61088 3.62975 3.63318 3.64754 3.65432 3.67093 3.68049 3.69397 3.69817 3.71091 3.72798 3.73546 3.74244 3.76141 3.77371 3.78749 3.79209 3.80339 3.81121 3.82159 3.82714 3.84242 3.86108 3.86829 3.87887 3.89925 3.90803 3.91365 3.91858 3.93388 3.93617 3.94494 3.95448 3.97907 4.00220 4.02848 4.03857 4.04429 4.05723 4.05832 4.07662 4.09648 4.10163 4.10812 4.12699 4.14368 4.15461 4.16410 4.17812 4.19273 4.22624 4.23335 4.23639 4.25039 4.25740 4.28262 4.28764 4.29136 4.29901 4.30762 4.31851 4.32299 4.32747 4.33109 4.33843 4.34345 4.35404 4.35594 4.36345 4.36519 4.37128 4.38029 4.38341 4.39312 4.39651 4.40909 4.41230 4.42923 4.43993 4.45153 4.45431 4.48865 4.49738 4.50852 4.52052 4.52515 4.53069 4.53899 4.54598 4.54862 4.56027 4.57002 4.58154 4.58891 4.59261 4.59639 4.61258 4.62596 4.62644 4.63273 4.63780 4.65522 4.66011 4.66950 4.67874 4.68383 4.70919 4.71137 4.72253 4.74175 4.75742 4.78191 4.79154 4.81264 4.85602 4.86688 4.89979 4.91785 4.93294 5.00548 5.06156 5.08927 5.11944 5.13545 5.17883 5.20006 5.22904 5.25060 5.25823 5.30013 5.30575 5.32292 5.32992 5.34185 5.34484 5.39600 5.40292 5.42494 5.44829 5.47956 5.49243 5.51650 5.53507 5.54084 5.56680 5.58124 5.59183 5.61911 5.62145 5.62511 5.65355 5.68511 5.68971 5.72069 5.74362 5.74661 5.75230 5.78089 5.78354 5.79007 5.79375 5.80794 5.81452 5.84408 5.85562 5.86283 5.88301 5.90731 5.91993 5.93350 5.97547 5.99688 6.01053 6.05049 6.09744 6.16424 6.25466 6.26152 6.28026 6.35369 6.41535 6.44639 6.50033 6.53941 6.72050 6.76512 6.82646 6.94888 7.04862 7.11983 7.15290 7.16444 7.17905 7.18184 7.19964 7.21060 7.23133 7.24226 7.25423 7.26194 7.27618 7.30007 7.31102 7.31478 7.34125 7.37954 7.39448 7.42197 7.43190 7.43833 7.44199 7.45095 7.46493 7.47459 7.48461 7.49740 7.53139 7.53999 7.57990 7.59432 7.62895 7.67730 7.68538 7.70456 7.71525 7.76843 7.79203 7.79924 7.86852 7.90123 7.90465 7.91503 7.93304 7.95640 7.97814 7.99783 8.00913 8.04170 8.07765 8.12359 8.15249 8.17684 8.19814 8.22291 8.22814 8.23934 8.26687 8.29619 8.32657 8.34837 8.36578 8.37786 8.39348 8.46121 8.51331 8.53817 8.57257 8.61229 8.79509 9.39030 10.36212 10.64937 10.81750 11.21204 11.40854 14.39083 14.42141 14.44369 14.46262 14.48147 14.48661 14.50290 14.51768 14.57359 14.57651 14.59024 14.67291 14.80546 14.92811 14.98309 15.08163 15.11827 15.13026 15.19583 15.20194 24.15258 24.23812 24.27126 24.27862 24.43003 24.51568 24.52754 24.55410 24.95183 24.99053 25.15704 25.36867 25.42101 25.78817 36.14787 50.24060 50.25102 50.30082 50.48138 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.460583 -0.739575 -0.740864 -0.853138 -0.973838 0.478120 0.445744 0.068193 0.610493 -0.395506 -0.330759 -0.117392 -0.443738 -0.453673 1.190903 0.105193 0.123680 -0.595444 -0.533666 0.166856 0.175119 0.157491 0.161345 0.271219 0.154716 0.171714 0.171788 0.175887 0.167427 0.155840 0.181958 0.211192 0.173899 0.173262 0.156851 0.157194 0.160536 0.156158 0.156185 0.159216 -0.00000 -2.2217 1.4047 1.2741 2.9211 -117.7035 -99.7590 -115.2676 26.2331 3.9243 -3.5277 -6.7935 11.1510 -4.3575 26.2331 3.9243 -3.5277 -119.0842 -0.3089 2.0278 -20.8886 32.9609 57.9444 -1.5215 8.4213 -5.9318 0.1826 -6442.8756 -2081.9680 -519.2319 547.4144 95.5430 28.1385 -7.1368 -9.6530 -3.5578 -1522.1448 -1190.8749 -461.1085 -69.0096 4.1058 2.4460 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS APULGAR 2023-01-24T00:00:00.000 0 Single Point diethofencarb CONF100 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-902.1736812 RMSD=3.817e-09 Dipole=0.8847344,0.5485664,-0.486899 Quadrupole=-5.3892851,8.5301789,-3.1408938,-19.4590784,2.8382033,2.3674698 PG=C01 [X(C14H21N1O4)] 0 -2.7621328401 -0.0171210356 -0.0674684862 0 1.7207159137 1.6731445264 0.5110363012 0 3.5129549218 -0.119658261 -0.1109717925 0 -4.0064640824 -1.680228658 0.8560651537 0 -1.7356737853 -1.7736749725 0.8999250083 0 -0.4084040147 -1.3481784501 0.6156409466 0 1.2779874789 0.3797867645 0.4588823539 0 -3.955179064 0.765860939 -0.422350563 0 2.2482805259 -0.5928793347 0.1221430034 0 -0.0317284072 -0.0020794782 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-1.7986343437 0.3433878971 0 2.3008615596 4.0803181902 1.4473403934 0 1.925269913 4.1894336161 -0.2867111386 0 0.7998696779 4.8556390314 0.9102973443 0 5.7131893311 0.4470142771 -1.4688175713 0 6.1085106301 0.2418230538 0.2519533258 0 6.63286981 -0.9699280326 -0.9309894854