Gaussian 16 GINC-FUENLABRADA APULGAR Optimization diethofencarb CONF19 gas 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 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:-3.8553,-.7661,.0942;2.3507,1.6462,-.0037;3.8319,-.4594,.0426;-2.5255,1.0538,.0099;-1.6837,-1.0771,.0924;-.2952,-.8917,.0779;1.6902,.4778,.0309;-5.0428,.0398,.0621;2.5013,-.6736,.0561;.3101,.3679,.0425;.5011,-2.0233,.1025;1.8879,-1.9109,.0921;-6.1432,-.8106,.6652;-5.358,.4693,-1.3592;-2.6699,-.1424,.0589;1.6131,2.8489,-.0307;4.69,-1.5743,.0658;2.5961,3.9957,-.0755;6.1151,-1.0715,.0468;-4.8861,.9265,.6818;-.3084,1.2498,.0245;.0557,-3.0106,.1303;2.4748,-2.8186,.1125;-1.9926,-2.0341,.1347;-6.3201,-1.7104,.0745;-7.0736,-.2441,.6958;-5.9018,-1.1113,1.6845;-4.5675,1.0915,-1.775;-5.4999,-.3972,-2.0069;-6.2796,1.0522,-1.3748;.974,2.9287,.8569;.9547,2.8775,-.9072;4.506,-2.2225,-.801;4.5147,-2.1792,.965;3.2233,3.9437,-.9648;2.0574,4.9427,-.0969;3.2437,3.9955,.8006;6.8061,-1.9141,.064;6.3152,-.4887,-.8515;6.3235,-.4458,.9139; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4718630/Gau-28838.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4718630/" chk=/home/apulgar/almacen/pesticidas/B/diethofencarb/gaussian/gas/CONF19/opt-b3 #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 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=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 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=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 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 CONF19 gas 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 1.4355 1.3399 1.3426 1.4112 1.3478 1.4071 1.2058 1.401 1.3592 1.0065 1.3979 1.3839 1.4086 1.3845 1.5159 1.5179 1.0931 1.3815 1.0773 1.3914 1.0835 1.0811 1.0908 1.0898 1.0899 1.0885 1.0911 1.0905 1.5111 1.0967 1.0967 1.5113 1.0978 1.0978 1.0895 1.0898 1.0895 1.0898 1.0893 1.0894 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 40 118.0269 119.016 118.4225 128.8921 115.4973 115.6105 123.2751 117.5075 119.2172 115.3709 124.0318 120.5974 106.0586 110.5872 108.9139 112.3688 109.4885 109.332 116.0013 125.519 118.4796 120.2171 119.3074 120.4754 120.4841 120.5992 118.9168 121.0045 120.7585 118.237 111.4121 109.8331 111.4767 107.792 108.3512 107.8355 111.6297 110.9825 109.8849 108.7575 107.6267 107.8247 124.6673 108.729 126.6033 107.9008 110.5564 110.574 110.3559 110.3108 107.1609 108.1346 110.6471 110.6488 110.1581 110.133 107.1298 111.2469 109.7843 111.2674 108.0583 108.3154 108.0549 109.9034 111.196 111.1895 108.0742 108.0723 108.2945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -157.5269 80.3893 -39.7771 0.4781 -179.7434 179.994 -0.0217 -179.6511 59.5828 -58.9297 -179.9654 0.0474 -179.9037 59.3706 -59.2079 0.9483 -179.169 -178.9516 0.9311 -179.8236 -0.0505 0.0763 179.8493 179.9559 -0.046 0.0751 -179.9268 -179.8998 0.0983 -0.0121 179.9859 0.0137 -179.9982 -179.9712 0.0169 179.9385 -0.0596 -0.0779 179.924 -62.1633 178.4733 59.0146 58.777 -60.5864 179.955 -179.5296 61.107 -58.3516 -62.5621 58.9422 178.1086 179.1362 -59.3595 59.8069 57.3537 178.8579 -61.9757 -179.9665 0.0001 0.0466 -179.9867 -0.0493 179.9832 179.9526 -0.0149 60.4567 -179.9845 -60.4168 -178.6519 -59.0931 60.4746 -60.4293 59.1295 178.6972 -179.9968 -60.373 60.3858 -58.967 60.6568 -178.5844 58.9864 178.6103 -60.6309 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1443.0346848239 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= 1.10D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 7.93D-07 NBFU= 542 Berny optimization. local minimum Step number 12 out of a maximum of 202 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00155 0.00474 0.00533 0.00616 0.00619 0.01209 0.01545 0.01596 0.01839 0.02036 0.02066 0.02096 0.02178 0.02209 0.02222 0.02228 0.02251 0.02273 0.02287 0.02377 0.02397 0.02449 0.03983 0.05191 0.05520 0.05521 0.05525 0.05713 0.05740 0.05783 0.05792 0.05809 0.05822 0.05834 0.05858 0.05905 0.07734 0.08033 0.11244 0.11262 0.13611 0.13629 0.15093 0.15953 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16006 0.16009 0.16062 0.16107 0.16147 0.16362 0.16955 0.19097 0.21862 0.21982 0.22506 0.22985 0.23243 0.24011 0.24630 0.24906 0.25005 0.25389 0.25845 0.27438 0.29143 0.30623 0.31230 0.31260 0.33480 0.33921 0.33983 0.34052 0.34396 0.34499 0.34699 0.34736 0.34753 0.34833 0.34836 0.34848 0.34875 0.34883 0.34888 0.34900 0.34971 0.35060 0.35583 0.36006 0.36082 0.37984 0.38805 0.42485 0.43263 0.43549 0.44224 0.45607 0.46669 0.47817 0.49171 0.50464 0.52846 0.55829 0.57484 0.59431 0.62654 1.03884 -5.67266425e-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 2.75507 2.57045 2.56607 2.70399 2.57596 2.69490 2.29417 2.67166 2.58223 1.90624 2.65118 2.62889 2.67492 2.62945 2.87165 2.87820 2.06442 2.62657 2.03461 2.64128 2.05007 2.04311 2.06604 2.06537 2.06340 2.06126 2.06661 2.06638 2.86550 2.07294 2.07298 2.86646 2.07548 2.07546 2.06378 2.06610 2.06377 2.06625 2.06362 2.06361 2.04176 2.07662 2.07124 2.24714 2.03282 2.00322 2.13892 2.05780 2.08646 2.01943 2.16248 2.10127 1.84376 1.91319 1.87596 1.98104 1.92984 1.91600 2.02543 2.18705 2.07070 2.09806 2.07495 2.11018 2.09768 2.10255 2.08295 2.11220 2.09963 2.07136 1.92997 1.91834 1.93289 1.89218 1.89464 1.89490 1.92842 1.92543 1.91969 1.90525 1.89123 1.89310 2.17179 1.89656 2.21483 1.87058 1.91553 1.91549 1.93868 1.93860 1.88513 1.87324 1.91760 1.91756 1.93503 1.93509 1.88558 1.92915 1.91961 1.92914 1.89648 1.89223 1.89646 1.92185 1.92787 1.92788 1.89680 1.89681 1.89186 -2.73884 1.40374 -0.67790 0.03745 -3.10725 -3.14145 -0.00001 3.14158 1.03449 -1.03464 3.14020 -0.00133 -3.14080 1.03691 -1.03527 -0.00074 -3.14148 -3.13837 0.00407 -3.13570 0.00269 0.00199 3.14038 -3.14051 0.00147 0.00022 -3.14099 3.14057 -0.00085 -0.00020 3.14157 0.00003 3.14156 -3.14141 0.00012 3.14157 -0.00041 -0.00019 3.14101 -1.07528 3.11942 1.02571 1.02138 -1.06711 3.12236 -3.09980 1.09490 -0.99882 -1.06618 1.04219 3.12982 -3.12300 -1.01463 1.07300 0.99067 3.09904 -1.09652 3.14143 -0.00007 -0.00010 3.14159 0.00014 -3.14155 3.14156 -0.00013 1.04739 3.14151 -1.04758 3.13973 -1.04933 1.04476 -1.04487 1.04925 -3.13984 -3.14147 -1.04632 1.04655 -1.04707 1.04808 3.14096 1.04732 -3.14072 -1.04784 -0.00002 0.00001 0.00001 -0.00000 0.00001 0.00000 -0.00003 -0.00000 -0.00002 0.00000 -0.00000 0.00001 0.00000 0.00001 -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 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 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0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00016 -0.00017 -0.00015 -0.00015 -0.00015 -0.00013 -0.00019 -0.00020 -0.00018 -0.00007 -0.00007 -0.00007 -0.00010 -0.00010 -0.00010 -0.00005 -0.00005 -0.00005 0.00001 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00008 0.00002 0.00003 -0.00003 0.00003 -0.00001 -0.00003 -0.00000 -0.00004 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00003 0.00002 0.00003 0.00001 0.00003 -0.00003 -0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00000 0.00001 0.00003 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00015 0.00015 0.00015 -0.00023 -0.00020 -0.00002 -0.00002 0.00002 0.00003 0.00001 0.00003 0.00004 -0.00002 -0.00001 -0.00004 -0.00033 -0.00029 -0.00006 -0.00003 0.00004 0.00008 -0.00022 -0.00018 0.00003 0.00007 -0.00000 0.00003 -0.00004 -0.00003 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 -0.00003 0.00001 -0.00003 -0.00024 -0.00025 -0.00023 -0.00022 -0.00023 -0.00020 -0.00028 -0.00029 -0.00027 -0.00008 -0.00008 -0.00008 -0.00011 -0.00011 -0.00011 -0.00004 -0.00005 -0.00004 -0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 2.75500 2.57047 2.56611 2.70395 2.57598 2.69489 2.29415 2.67166 2.58219 1.90624 2.65117 2.62890 2.67490 2.62946 2.87166 2.87822 2.06442 2.62658 2.03462 2.64127 2.05007 2.04311 2.06603 2.06537 2.06340 2.06126 2.06661 2.06637 2.86552 2.07294 2.07298 2.86647 2.07547 2.07546 2.06377 2.06609 2.06376 2.06623 2.06361 2.06361 2.04177 2.07660 2.07125 2.24712 2.03282 2.00323 2.13891 2.05780 2.08647 2.01944 2.16246 2.10129 1.84379 1.91320 1.87599 1.98101 1.92981 1.91598 2.02544 2.18704 2.07071 2.09803 2.07495 2.11020 2.09769 2.10254 2.08296 2.11218 2.09963 2.07137 1.93000 1.91833 1.93288 1.89218 1.89464 1.89489 1.92842 1.92542 1.91969 1.90525 1.89123 1.89311 2.17179 1.89655 2.21484 1.87058 1.91554 1.91550 1.93867 1.93859 1.88513 1.87324 1.91760 1.91758 1.93503 1.93508 1.88559 1.92915 1.91961 1.92914 1.89648 1.89222 1.89646 1.92185 1.92787 1.92788 1.89680 1.89681 1.89186 -2.73869 1.40389 -0.67775 0.03721 -3.10745 -3.14147 -0.00004 -3.14159 1.03452 -1.03463 3.14023 -0.00129 -3.14082 1.03690 -1.03531 -0.00107 3.14141 -3.13844 0.00404 -3.13566 0.00277 0.00176 3.14019 -3.14047 0.00154 0.00022 -3.14095 3.14054 -0.00088 -0.00020 3.14157 0.00003 3.14156 -3.14141 0.00012 3.14158 -0.00044 -0.00018 3.14098 -1.07551 3.11917 1.02548 1.02116 -1.06734 3.12216 -3.10008 1.09461 -0.99909 -1.06626 1.04211 3.12974 -3.12311 -1.01474 1.07289 0.99062 3.09899 -1.09656 3.14143 -0.00006 -0.00010 -3.14159 0.00014 -3.14155 3.14156 -0.00013 1.04739 3.14151 -1.04758 3.13974 -1.04932 1.04478 -1.04487 1.04926 -3.13983 -3.14147 -1.04632 1.04655 -1.04707 1.04809 3.14096 1.04732 -3.14072 -1.04784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001289 0.000279 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.186021e-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 1.4579 1.3602 1.3579 1.4309 1.3631 1.4261 1.214 1.4138 1.3665 1.0087 1.4029 1.3911 1.4155 1.3914 1.5196 1.5231 1.0924 1.3899 1.0767 1.3977 1.0848 1.0812 1.0933 1.0929 1.0919 1.0908 1.0936 1.0935 1.5164 1.097 1.097 1.5169 1.0983 1.0983 1.0921 1.0933 1.0921 1.0934 1.092 1.092 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 40 116.984 118.9816 118.6736 128.7514 116.4722 114.776 122.5511 117.9034 119.5454 115.705 123.9011 120.394 105.6396 109.6178 107.4847 113.5052 110.5714 109.7786 116.0487 125.3088 118.6425 120.2097 118.8858 120.9045 120.1883 120.4675 119.3442 121.0201 120.2997 118.6801 110.5792 109.9128 110.7464 108.4138 108.5548 108.5697 110.4903 110.3191 109.9899 109.1629 108.3593 108.4669 124.4344 108.665 126.9003 107.1766 109.7518 109.7495 111.0781 111.0736 108.0102 107.329 109.8701 109.8684 110.8693 110.8724 108.0356 110.532 109.9855 110.5317 108.6603 108.4165 108.6593 110.1138 110.459 110.4595 108.6789 108.6791 108.3956 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -156.9237 80.4286 -38.841 2.1455 -178.0324 -179.9917 -0.0008 -180.0008 59.272 -59.2804 179.9201 -0.0762 -179.9543 59.4108 -59.3167 -0.0424 180.0063 -179.8156 0.2332 -179.6626 0.1539 0.1138 179.9303 -179.9377 0.0843 0.0128 -179.9652 179.9415 -0.0487 -0.0113 179.9985 0.0019 179.9984 -179.9894 0.0071 179.9987 -0.0237 -0.0107 179.9668 -61.6087 178.7298 58.7687 58.5208 -61.1407 178.8982 -177.6054 62.7331 -57.228 -61.0876 59.713 179.3255 -178.9348 -58.1341 61.4783 56.761 177.5616 -62.8259 179.9905 -0.0038 -0.0057 -180.0 0.0079 -179.9977 179.9982 -0.0074 60.0108 179.995 -60.0222 179.8934 -60.1224 59.8604 -59.8664 60.1178 -179.8994 -179.993 -59.9498 59.9631 -59.9926 60.0506 179.9636 60.0069 -179.9499 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0341618734 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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12.544324 10.968585 11.881925 12.670602 6.581957 6.339357 2.508957 3.073003 5.403832 6.960963 5.686084 1.775628 0.000000 10.259227 4.585340 2.627471 9.027927 8.100064 6.698218 4.807910 11.449413 3.927570 6.139150 6.105139 4.756582 12.533565 11.934155 9.056216 5.848582 2.156705 5.892929 1.092018 11.291594 6.915339 6.844622 4.601346 8.555557 12.787787 13.455664 12.319655 11.262457 12.192274 12.879319 6.337214 6.581335 3.072985 2.508921 5.685610 6.959529 5.401823 1.775630 1.771343 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:3.8922,-.7517,-.1263;-2.3757,1.5978,-.0584;-3.8523,-.5435,.0436;2.5102,1.0598,-.1458;1.7061,-1.1033,-.0604;.3017,-.9427,-.0356;-1.702,.419,-.0352;5.0656,.1136,-.1364;-2.5044,-.7457,.0203;-.3145,.3174,-.0628;-.4839,-2.0894,.0189;-1.8775,-1.986,.0466;6.1883,-.7256,-.7232;5.3499,.606,1.2766;2.6761,-.1424,-.1127;-1.6332,2.8197,-.1146;-4.7136,-1.6788,.0977;-2.6389,3.9545,-.129;-6.1402,-1.1633,.1119;4.8415,.963,-.7858;.3037,1.1979,-.1055;-.0232,-3.0714,.0404;-2.4644,-2.893,.0889;2.0506,-2.0512,-.0404;6.3841,-1.5988,-.0952;7.104,-.1319,-.7842;5.9299,-1.0701,-1.7266;4.5071,1.1853,1.6559;5.533,-.2407,1.9441;6.2364,1.2462,1.278;-1.0098,2.8335,-1.0171;-.9704,2.8911,.7566;-4.5009,-2.2661,1.0011;-4.5387,-2.322,-.7751;-3.2556,3.9312,.772;-2.118,4.9149,-.1717;-3.2949,3.8739,-.9984;-6.8421,-2.0006,.1533;-6.3064,-.5241,.9815;-6.3442,-.5801,-.7885; 0.7029115 0.1488097 0.1256591 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= 556 556 556 556 556 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= 1.22D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 8.18D-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= 556 556 556 556 556 MxSgAt= 40 MxSgA2= 40. 1 3.92628183e-01 -7.20518730e-01 2.27632460e-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 -0.006859143 -0.011915207 0.001018695 0.009075663 0.003947477 -0.000171836 0.006468833 0.007135055 -0.000221685 0.001410213 0.015310850 -0.000437920 0.000026068 -0.004651717 0.000131354 0.002835859 0.001130249 -0.000053545 -0.002277578 -0.005466607 0.000156472 -0.009131611 0.005156881 0.000858844 -0.005838537 -0.000164085 0.000043696 -0.004636629 0.004935846 -0.000103492 -0.000360277 -0.005554964 0.000154906 0.001744570 -0.006950543 0.000140034 -0.002963370 -0.001651481 0.002287077 -0.000318827 0.002064022 -0.004236616 0.005892687 -0.002287863 -0.000073739 -0.005761750 0.009464681 -0.000259367 0.006776334 -0.008723488 0.000221751 0.001795882 0.002852291 -0.000055692 0.003300616 0.000790577 -0.000050199 0.002686959 -0.000169063 0.000069368 -0.000512618 -0.001057152 0.000000199 -0.000981385 -0.000886104 0.000018202 0.000597191 0.000345042 -0.000024171 -0.002458063 -0.001233488 0.000052804 0.000977890 -0.001344923 -0.001515087 -0.001777465 0.001550949 -0.000142987 0.001633142 -0.000347201 0.001251093 0.002379210 0.000360774 0.000609770 0.000230737 -0.002243547 -0.000231173 -0.001879837 0.001075528 0.000521299 -0.000103401 -0.001151478 0.001250944 -0.000116317 -0.001227518 -0.001178953 -0.001154335 0.000272509 -0.001343779 -0.001138091 0.000336281 0.001335375 0.000984283 -0.001217512 -0.001596801 -0.001577612 0.002164642 -0.000045732 0.001013834 -0.001129944 0.001639621 0.001449699 -0.002254667 0.000045134 -0.000723606 0.001327809 -0.001670222 -0.000709219 0.001407090 0.001606363 0.015310850 0.003415434 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -902.098430395411 -902.098433874727 -0.000003479317 -902.098433891724 -0.000000016997 -902.098433904977 -0.000000013253 -902.098433909601 -0.000000004624 -902.098433909910 -0.000000000308 -902.098433909883 0.000000000026 -902.098433909815 0.000000000068 -902.098433910 8 8.983499541962e+02 -4.975246489559e+03 1.740014422103e+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) PT21075S 2023-01-24T01:37:36.000 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 0.005545 -0.149000 -0.136516 -0.316209 -0.382950 0.158667 -0.186945 -0.083081 -0.773337 1.204518 -1.533914 0.761824 -0.447988 -0.314395 0.174809 0.027276 0.036301 -0.629952 -0.629039 0.165826 0.182591 0.093310 0.125323 0.300825 0.145525 0.143414 0.145706 0.166732 0.146107 0.137040 0.152391 0.152313 0.144315 0.143896 0.145982 0.142650 0.146024 0.140084 0.147140 0.147189 -0.00000 -19.16193 -19.14648 -19.14623 -19.10149 -14.35626 -10.32547 -10.23698 -10.23163 -10.22747 -10.22665 -10.22323 -10.22026 -10.17440 -10.17128 -10.16945 -10.16542 -10.16513 -10.16479 -10.16207 -1.11129 -1.07327 -1.05372 -1.02133 -0.95176 -0.85088 -0.80151 -0.78218 -0.76994 -0.74172 -0.72543 -0.70119 -0.66846 -0.64110 -0.63109 -0.60463 -0.59361 -0.57027 -0.55617 -0.54656 -0.52882 -0.49171 -0.48819 -0.48613 -0.48188 -0.48012 -0.46257 -0.45547 -0.44075 -0.43010 -0.42737 -0.41190 -0.40655 -0.40258 -0.39844 -0.39479 -0.39377 -0.38704 -0.38333 -0.38199 -0.37150 -0.36926 -0.36291 -0.34640 -0.33972 -0.33522 -0.32588 -0.31748 -0.30571 -0.28620 -0.28535 -0.23733 -0.19731 -0.00419 -0.00222 -0.00064 0.00601 0.01170 0.01542 0.02494 0.02755 0.03131 0.03717 0.03887 0.04073 0.04738 0.04789 0.05399 0.05486 0.06129 0.06303 0.06506 0.06737 0.07196 0.07514 0.07755 0.08088 0.08952 0.09463 0.09823 0.09939 0.10017 0.10178 0.10730 0.11099 0.11532 0.12127 0.12427 0.13207 0.13510 0.13794 0.14224 0.14474 0.14803 0.15074 0.15327 0.15634 0.15817 0.16119 0.16745 0.16981 0.17387 0.17821 0.18116 0.18237 0.18528 0.19109 0.19677 0.20032 0.20491 0.20758 0.20896 0.21288 0.21778 0.21808 0.22235 0.22378 0.22486 0.22788 0.22997 0.23167 0.23610 0.24062 0.24446 0.24529 0.25055 0.25384 0.25712 0.25890 0.26075 0.26665 0.26831 0.26951 0.27664 0.27880 0.28131 0.28656 0.28871 0.29316 0.29623 0.30309 0.31067 0.31706 0.32103 0.32558 0.32917 0.33535 0.33754 0.34111 0.35196 0.35387 0.35891 0.36300 0.36761 0.37355 0.37899 0.38201 0.39768 0.39950 0.40550 0.40976 0.41003 0.41899 0.41975 0.42646 0.44031 0.44303 0.45271 0.46575 0.47867 0.48038 0.48576 0.49412 0.49748 0.50431 0.51284 0.51915 0.52712 0.53835 0.54149 0.54740 0.55444 0.55936 0.56351 0.57017 0.57777 0.58533 0.58866 0.59123 0.59304 0.60287 0.60864 0.61547 0.62468 0.62874 0.63525 0.63793 0.64537 0.64643 0.65535 0.66126 0.66899 0.67030 0.67481 0.67556 0.68038 0.68365 0.69044 0.69556 0.70106 0.71154 0.71654 0.72000 0.72221 0.73062 0.73704 0.74070 0.74164 0.74757 0.74869 0.75282 0.76856 0.77746 0.78316 0.79731 0.80765 0.82130 0.85837 0.86634 0.87657 0.88780 0.90475 0.91037 0.91897 0.92454 0.94136 0.94531 0.95738 0.95936 0.96922 0.98206 0.99199 1.00088 1.01389 1.01763 1.01815 1.02411 1.02725 1.03183 1.03878 1.05241 1.07379 1.07990 1.09750 1.10337 1.11585 1.12528 1.14263 1.14532 1.16057 1.16560 1.16856 1.19382 1.21916 1.22419 1.23316 1.23707 1.25400 1.25726 1.27720 1.28126 1.28815 1.29089 1.30532 1.32768 1.34049 1.34712 1.36389 1.38263 1.42217 1.42813 1.44059 1.44809 1.45633 1.45643 1.45990 1.46294 1.47231 1.49940 1.51777 1.52471 1.52547 1.53125 1.54319 1.54566 1.55127 1.55519 1.56507 1.57103 1.57323 1.57435 1.57974 1.58275 1.58565 1.58879 1.60348 1.60620 1.61124 1.62885 1.63813 1.64104 1.64509 1.66070 1.66433 1.67254 1.67506 1.68017 1.69218 1.70000 1.70723 1.71182 1.72510 1.72984 1.73157 1.75478 1.76940 1.78653 1.79606 1.80513 1.82087 1.83952 1.84761 1.85033 1.85932 1.86425 1.87192 1.88201 1.89077 1.89413 1.89981 1.91768 1.93469 1.94566 1.96416 1.97494 1.97914 1.98345 1.99464 2.02283 2.02481 2.03723 2.04915 2.05983 2.06746 2.07920 2.11318 2.11798 2.12234 2.13871 2.13929 2.15354 2.17555 2.19457 2.21704 2.23416 2.23707 2.24891 2.24918 2.25910 2.27616 2.29644 2.31564 2.33003 2.35973 2.36133 2.37885 2.38519 2.39862 2.40141 2.44923 2.45919 2.45959 2.46172 2.47486 2.48333 2.48658 2.49292 2.51588 2.52028 2.52351 2.53235 2.54775 2.55433 2.55527 2.56273 2.57927 2.58047 2.58586 2.59434 2.61245 2.61405 2.62670 2.62981 2.63946 2.65340 2.65596 2.66501 2.66836 2.67618 2.68909 2.69152 2.70918 2.71613 2.73240 2.75818 2.77100 2.78047 2.79133 2.80897 2.81628 2.82085 2.83442 2.84837 2.87161 2.87720 2.87992 2.89257 2.90271 2.93097 2.94048 2.94369 2.96145 2.99445 3.01275 3.04037 3.06228 3.07494 3.07595 3.07808 3.08894 3.10928 3.11846 3.12738 3.13120 3.19450 3.20781 3.21129 3.21856 3.29201 3.29926 3.32257 3.33348 3.34524 3.38092 3.38649 3.40995 3.41204 3.44295 3.49026 3.55114 3.60708 3.64014 3.68835 3.75262 3.77562 3.79421 3.79702 3.80343 3.81141 3.81458 3.81615 3.81998 3.83421 3.84346 3.89427 3.90763 3.92877 4.01043 4.03302 4.08526 4.11667 4.13639 4.18048 4.19620 4.21122 4.27823 4.28966 4.31135 4.34868 4.82241 4.87415 5.02078 5.04946 5.06069 5.07385 5.09082 5.29767 5.35126 5.43375 5.51624 5.72084 5.77822 5.90031 5.92616 23.63346 23.79713 23.85627 23.86577 23.87783 23.93666 23.95447 23.96104 23.97379 23.97640 23.99824 24.05611 24.10765 24.18586 35.64446 49.92855 49.95578 50.03409 50.04391 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 -0.016369 -0.159875 -0.146269 -0.311263 -0.377165 0.141201 -0.186631 -0.077916 -0.783007 1.232215 -1.516416 0.727834 -0.452097 -0.310194 0.166104 0.034972 0.044194 -0.627026 -0.624660 0.168601 0.183928 0.096655 0.127023 0.303225 0.146444 0.144465 0.146741 0.165793 0.146403 0.137860 0.153956 0.153954 0.145535 0.145685 0.147190 0.143666 0.147262 0.141107 0.148402 0.148470 -0.00000 3.75702297e-01 -7.11269187e-01 4.66562531e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.9549 -1.8079 0.1186 2.0480 -98.1209 -104.5102 -117.3869 3.2039 -0.2583 -0.3142 8.5517 2.1625 -10.7142 3.2039 -0.2583 -0.3142 52.8301 5.1901 -2.3507 -22.3834 -30.1721 -0.2491 3.6569 7.2061 0.3739 1.3985 -8384.9777 -1904.6946 -284.5115 232.2744 -27.9722 -37.1144 -6.3619 -10.0266 -0.5892 -1806.1768 -1572.5308 -394.1897 -8.0717 1.7844 -13.7903 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -902.0984339 5.101E-9 6.775E-6 6.4298257,1.53045,-7.9602757,-2.3097641,0.140208,-0.3409586 C01 [X(C14H21N1O4)] -0.3644779 -0.7185152 -0.011167 -0.000022487 0.000002343 -0.000010646 0.000002047 0.000013261 0.000002092 0.000007195 0.000000536 0.000001323 -0.000001234 -0.000029059 -0.000001050 -0.000020546 0.000014887 -0.000005524 -0.000005488 0.000005851 0.000001390 0.000004716 -0.000012856 -0.000001174 0.000014360 -0.000012376 0.000007445 -0.000007333 0.000007457 -0.000001576 -0.000009768 0.000000717 -0.000001095 0.000012175 -0.000003267 -0.000000170 -0.000002149 -0.000008344 0.000000317 0.000006031 0.000001944 -0.000005927 0.000000805 -0.000005120 0.000002401 0.000030204 0.000025379 0.000007905 -0.000005711 -0.000005594 -0.000000787 -0.000003007 -0.000008015 -0.000001118 -0.000000555 0.000000600 0.000000092 -0.000000004 -0.000000112 -0.000000300 -0.000001496 0.000000317 -0.000001013 -0.000002022 0.000001105 0.000001057 -0.000001622 0.000000366 -0.000000564 -0.000000205 -0.000000583 -0.000000245 0.000003655 -0.000001481 0.000003306 -0.000003753 0.000000582 0.000001518 0.000000429 -0.000000510 0.000002132 -0.000001357 -0.000000966 -0.000000137 -0.000002463 0.000001121 -0.000000463 0.000000642 0.000002546 0.000000810 -0.000000312 0.000000771 -0.000001321 0.000002307 0.000000127 -0.000000393 0.000001902 -0.000000061 0.000001482 0.000000732 0.000002906 0.000001225 0.000001234 0.000002678 -0.000001984 -0.000000140 0.000001646 0.000001079 0.000002110 -0.000002153 0.000000835 -0.000000046 0.000001240 -0.000000048 -0.000001074 0.000003009 -0.000000467 0.000001081 -0.000000288 0.000000459 0.000001147 -0.000000602 -0.000000865 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:-3.8861,-.7858,.114;2.3468,1.6531,-.0037;3.8561,-.4674,.0359;-2.5314,1.0452,.049;-1.6943,-1.1066,.0974;-.2922,-.9258,.0822;1.6909,.4646,.0311;-5.0721,.0604,.0592;2.5111,-.6889,.0526;.3049,.3432,.046;.5109,-2.0615,.1035;1.9031,-1.9382,.0886;-6.1907,-.7615,.6777;-5.3436,.4675,-1.3831;-2.6791,-.1594,.0819;1.5857,2.8646,-.027;4.7348,-1.5904,.0579;2.5742,4.0138,-.0636;6.1536,-1.0544,.0336;-4.8698,.9486,.6622;-.3268,1.215,.0303;.065,-3.0501,.1316;2.5038,-2.8369,.1057;-2.0246,-2.0593,.1266;-6.3645,-1.6719,.0978;-7.1157,-.1797,.6926;-5.9414,-1.0447,1.7024;-4.5041,1.0374,-1.7835;-5.5047,-.4183,-2.0039;-6.2393,1.0928,-1.4328;.9494,2.9198,.8649;.9343,2.8762,-.9095;4.5436,-2.2312,-.8133;4.5569,-2.1858,.9635;3.204,3.9491,-.9535;2.0387,4.9669,-.0826;3.2189,3.9928,.8176;6.8684,-1.8817,.0492;6.3228,-.463,-.8687;6.3362,-.4181,.902; Gaussian 16 GINC-FUENLABRADA APULGAR Optimization diethofencarb CONF19 gas 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:-3.8861,-.7858,.114;2.3468,1.6531,-.0037;3.8561,-.4674,.0359;-2.5314,1.0452,.049;-1.6943,-1.1066,.0974;-.2922,-.9258,.0822;1.6909,.4646,.0311;-5.0721,.0604,.0592;2.5111,-.6889,.0526;.3049,.3432,.046;.5109,-2.0615,.1035;1.9031,-1.9382,.0886;-6.1907,-.7615,.6777;-5.3436,.4675,-1.3831;-2.6791,-.1594,.0819;1.5857,2.8646,-.027;4.7348,-1.5904,.0579;2.5742,4.0138,-.0636;6.1536,-1.0544,.0336;-4.8698,.9486,.6622;-.3268,1.215,.0303;.065,-3.0501,.1316;2.5038,-2.8369,.1057;-2.0246,-2.0593,.1266;-6.3645,-1.6719,.0978;-7.1157,-.1797,.6926;-5.9414,-1.0447,1.7024;-4.5041,1.0374,-1.7835;-5.5047,-.4183,-2.0039;-6.2393,1.0928,-1.4328;.9494,2.9198,.8649;.9343,2.8762,-.9095;4.5436,-2.2312,-.8133;4.5569,-2.1858,.9635;3.204,3.9491,-.9535;2.0387,4.9669,-.0826;3.2189,3.9928,.8176;6.8684,-1.8817,.0491;6.3228,-.463,-.8687;6.3362,-.4181,.902; Optimization diethofencarb CONF19 gas 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/gas/CONF19/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 1.4579 1.3602 1.3579 1.4309 1.3631 1.4261 1.214 1.4138 1.3665 1.0087 1.4029 1.3911 1.4155 1.3914 1.5196 1.5231 1.0924 1.3899 1.0767 1.3977 1.0848 1.0812 1.0933 1.0929 1.0919 1.0908 1.0936 1.0935 1.5164 1.097 1.097 1.5169 1.0983 1.0983 1.0921 1.0933 1.0921 1.0934 1.092 1.092 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 40 116.984 118.9816 118.6736 128.7514 116.4722 114.776 122.5511 117.9034 119.5454 115.705 123.9011 120.394 105.6396 109.6178 107.4847 113.5052 110.5714 109.7786 116.0487 125.3088 118.6425 120.2097 118.8858 120.9045 120.1883 120.4675 119.3442 121.0201 120.2997 118.6801 110.5792 109.9128 110.7464 108.4138 108.5548 108.5697 110.4903 110.3191 109.9899 109.1629 108.3593 108.4669 124.4344 108.665 126.9003 107.1766 109.7518 109.7495 111.0781 111.0736 108.0102 107.329 109.8701 109.8684 110.8693 110.8724 108.0356 110.532 109.9855 110.5317 108.6603 108.4165 108.6593 110.1138 110.459 110.4595 108.6789 108.6791 108.3956 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -156.9237 80.4286 -38.841 2.1455 -178.0324 -179.9917 -0.0008 179.9992 59.272 -59.2804 179.9201 -0.0762 -179.9543 59.4108 -59.3167 -0.0424 -179.9937 -179.8156 0.2332 -179.6626 0.1539 0.1138 179.9303 -179.9377 0.0843 0.0128 -179.9652 179.9415 -0.0487 -0.0113 179.9985 0.0019 179.9984 -179.9894 0.0071 179.9987 -0.0237 -0.0107 179.9668 -61.6087 178.7298 58.7687 58.5208 -61.1407 178.8982 -177.6054 62.7331 -57.228 -61.0876 59.713 179.3255 -178.9348 -58.1341 61.4783 56.761 177.5616 -62.8259 179.9905 -0.0038 -0.0057 180.0 0.0079 -179.9977 179.9982 -0.0074 60.0108 179.995 -60.0222 179.8934 -60.1224 59.8604 -59.8664 60.1178 -179.8994 -179.993 -59.9498 59.9631 -59.9926 60.0506 179.9636 60.0069 -179.9499 -60.037 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00152 0.00239 0.00247 0.00253 0.00299 0.00310 0.00369 0.00416 0.00584 0.01094 0.01335 0.01456 0.01570 0.01657 0.01814 0.01947 0.02018 0.02249 0.02342 0.02635 0.02759 0.03053 0.03793 0.04388 0.04397 0.04401 0.04472 0.04475 0.04480 0.04490 0.04617 0.04824 0.04865 0.05803 0.06250 0.06277 0.06919 0.08029 0.09987 0.10038 0.11552 0.11688 0.12176 0.12207 0.12261 0.12274 0.12456 0.12468 0.12559 0.12619 0.12634 0.13603 0.13648 0.13687 0.14673 0.14924 0.16570 0.16595 0.17528 0.18148 0.18878 0.18946 0.19600 0.19842 0.21196 0.21404 0.22316 0.23215 0.23874 0.23930 0.26834 0.28693 0.29215 0.29480 0.29896 0.30385 0.31070 0.31259 0.31409 0.31500 0.31873 0.32343 0.33257 0.33389 0.33500 0.33543 0.33561 0.33573 0.33599 0.33635 0.33759 0.33818 0.34217 0.34317 0.34361 0.34433 0.34934 0.35180 0.35557 0.36145 0.36542 0.37079 0.38725 0.41476 0.43523 0.45080 0.45875 0.47007 0.48947 0.50420 0.53736 0.54932 0.56340 0.81987 Angle between quadratic step and forces= 76.35 degrees. 1 2 0.00044815 0.00000020 0.00000010 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 2.75507 2.57045 2.56607 2.70399 2.57596 2.69490 2.29417 2.67166 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2.75499 2.57050 2.56610 2.70397 2.57598 2.69491 2.29413 2.67166 2.58218 1.90624 2.65117 2.62891 2.67491 2.62947 2.87165 2.87820 2.06442 2.62659 2.03462 2.64127 2.05007 2.04311 2.06604 2.06537 2.06341 2.06126 2.06661 2.06638 2.86551 2.07294 2.07298 2.86646 2.07546 2.07545 2.06378 2.06609 2.06377 2.06624 2.06361 2.06361 2.04176 2.07661 2.07124 2.24712 2.03280 2.00326 2.13892 2.05780 2.08646 2.01944 2.16246 2.10128 1.84381 1.91319 1.87599 1.98102 1.92980 1.91598 2.02544 2.18704 2.07071 2.09804 2.07495 2.11019 2.09769 2.10253 2.08296 2.11218 2.09964 2.07136 1.93003 1.91833 1.93289 1.89216 1.89463 1.89487 1.92843 1.92543 1.91971 1.90524 1.89121 1.89310 2.17179 1.89654 2.21485 1.87058 1.91553 1.91549 1.93866 1.93859 1.88515 1.87323 1.91759 1.91757 1.93504 1.93508 1.88560 1.92916 1.91961 1.92915 1.89647 1.89222 1.89645 1.92185 1.92788 1.92789 1.89679 1.89680 1.89186 -2.73844 1.40413 -0.67751 0.03691 -3.10773 3.14155 -0.00022 -3.14145 1.03466 -1.03449 3.14042 -0.00109 -3.14095 1.03677 -1.03544 -0.00116 3.14133 -3.13842 0.00407 -3.13571 0.00274 0.00161 3.14006 -3.14046 0.00157 0.00022 -3.14093 3.14053 -0.00089 -0.00019 3.14157 0.00003 3.14154 -3.14140 0.00012 3.14159 -0.00045 -0.00018 3.14096 -1.07559 3.11910 1.02542 1.02108 -1.06741 3.12210 -3.10017 1.09452 -0.99915 -1.06633 1.04203 3.12967 -3.12320 -1.01484 1.07279 0.99054 3.09890 -1.09665 3.14142 -0.00007 -0.00009 -3.14158 0.00013 -3.14156 3.14155 -0.00014 1.04742 3.14154 -1.04756 3.13976 -1.04931 1.04478 -1.04483 1.04929 -3.13981 -3.14148 -1.04633 1.04655 -1.04709 1.04806 3.14094 1.04732 -3.14072 -1.04784 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000029 0.000004 0.001999 0.000448 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.058461e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 563 A 544 A 544 852 563 72 72 1434.8178898512 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 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4.357309 0.000000 3.336534 9.663492 10.995187 4.788553 5.532166 6.891229 8.854930 2.152930 9.661534 7.467045 7.877406 9.208459 1.092949 2.804963 4.478491 9.246597 11.951029 10.585462 13.314431 2.513551 6.962275 7.753512 9.997033 5.456468 1.773341 0.000000 2.610464 8.881645 9.954985 4.327757 4.540695 5.878144 7.957655 2.162643 8.619428 6.609575 6.724818 8.058488 1.091906 3.487792 3.748668 8.656231 10.815905 10.060986 12.209627 2.490664 6.279026 6.524323 8.779750 4.342179 1.774068 1.773947 0.000000 2.703005 7.105068 8.687205 2.692493 4.003667 5.007501 6.480722 2.161628 7.454218 5.191858 6.189862 7.308280 3.483973 1.090773 2.871043 6.596198 9.780256 7.868925 11.012011 2.474459 4.557606 6.422793 8.227424 4.402979 3.786869 3.799023 4.307245 0.000000 2.690780 8.362892 9.580579 3.898264 4.405456 5.637314 7.529827 2.161601 8.279887 6.207517 6.582454 7.846256 2.789134 1.093605 3.521624 8.059746 10.510568 9.416886 11.852087 3.062582 5.798001 6.519853 8.627649 4.398089 2.593754 3.150101 3.784129 1.780138 0.000000 3.385099 8.722221 10.320248 3.993258 5.275924 6.460448 8.088642 2.157347 9.052670 6.750906 7.607548 8.820399 2.809830 1.093480 4.066612 8.145291 11.395253 9.385350 12.662710 2.507018 6.092079 7.704230 9.708312 5.489195 3.162543 2.627635 3.806164 1.771115 1.774612 0.000000 6.138152 2.076449 4.539719 4.036842 4.877527 4.116170 2.696849 6.714471 4.015109 2.779360 5.058193 5.011194 8.035385 7.118240 4.822903 1.096954 5.943232 2.167736 6.600700 6.147362 2.287249 6.079418 6.011031 5.846450 8.669801 8.641903 7.993868 6.348097 7.812079 7.764951 0.000000 6.139569 2.076436 4.539839 4.035224 4.877163 4.116251 2.696882 6.704105 4.015198 2.779459 5.058327 5.011303 8.155866 6.740839 4.822339 1.096975 5.943891 2.167695 6.601516 6.314621 2.287696 6.079545 6.011156 5.847069 8.658719 8.758355 8.334986 5.807068 7.315270 7.410492 1.775040 0.000000 8.602819 4.535283 2.074769 7.844310 6.403544 5.088320 4.014684 9.923392 2.694318 5.033106 4.139058 2.805622 10.936467 10.264675 7.567069 5.944214 1.098294 6.590916 2.166582 10.044876 6.025596 4.649836 2.317804 6.637282 10.960357 11.933783 10.847681 9.668777 10.279672 11.300540 6.501284 6.254668 0.000000 8.600364 4.534027 2.074742 7.843467 6.402564 5.087089 4.013455 9.928808 2.693640 5.031652 4.138262 2.805282 10.845279 10.515082 7.565926 5.942680 1.098288 6.589514 2.166617 9.938724 6.023830 4.649302 2.318409 6.635680 10.967741 11.846860 10.586005 10.001867 10.637931 11.534697 6.252285 6.500417 1.777474 0.000000 8.592311 2.628432 4.572746 6.506362 7.117464 6.087804 3.924380 9.200092 4.796176 4.733546 6.670664 6.118730 10.635326 9.239451 7.250013 2.157235 5.835472 1.092104 5.891548 8.763555 4.572725 7.747239 6.903833 8.037770 11.147070 11.236221 10.753160 8.281418 9.798945 9.877424 3.073966 2.510834 6.325351 6.568337 0.000000 8.260420 3.328974 5.731319 6.023550 7.131270 6.339088 4.517099 8.640468 5.677019 4.939727 7.194912 6.908496 10.055591 8.742680 6.968738 2.151276 7.091261 1.093334 7.293949 8.026773 4.436774 8.259107 7.819908 8.119180 10.710736 10.530494 10.149251 7.819380 9.465474 9.238877 2.504948 2.504862 7.656345 7.654823 1.775429 0.000000 8.591326 2.628517 4.572746 6.507371 7.117764 6.087816 3.924440 9.207641 4.796208 4.733545 6.670651 6.118746 10.543402 9.517776 7.250415 2.157228 5.834927 1.092098 5.890758 8.644035 4.572531 7.747230 6.903839 8.037380 11.155684 11.145858 10.491480 8.668665 10.174518 10.145552 2.510847 3.073938 6.568986 6.323467 1.771712 1.775414 0.000000 10.810359 5.739546 3.327817 9.844924 8.597838 7.224200 5.684301 12.097389 4.517552 6.930338 6.360235 4.965763 13.122024 12.518085 9.701618 7.102088 2.153398 7.294520 1.093410 12.090126 7.833257 6.903425 4.468215 8.895043 13.234641 14.101962 12.943143 11.883319 12.627331 13.522363 7.665123 7.666136 2.504128 2.504262 6.959315 8.381286 6.958326 0.000000 10.261145 4.586368 2.627358 9.028488 8.100714 6.699025 4.808760 11.444586 3.927907 6.140176 6.105593 4.756710 12.612149 11.714734 9.057023 5.849913 2.156700 5.894257 1.092019 11.384657 6.916691 6.844927 4.601023 8.556695 12.781357 13.531852 12.544324 10.968585 11.881925 12.670602 6.581957 6.339357 2.508957 3.073003 5.403832 6.960963 5.686084 1.775628 0.000000 10.259227 4.585340 2.627471 9.027927 8.100064 6.698218 4.807910 11.449413 3.927570 6.139150 6.105139 4.756582 12.533565 11.934155 9.056216 5.848582 2.156705 5.892929 1.092018 11.291594 6.915339 6.844622 4.601346 8.555557 12.787787 13.455664 12.319655 11.262457 12.192274 12.879319 6.337214 6.581335 3.072985 2.508921 5.685610 6.959529 5.401823 1.775630 1.771343 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:3.8922,-.7517,-.1263;-2.3757,1.5978,-.0584;-3.8523,-.5435,.0436;2.5102,1.0598,-.1458;1.7061,-1.1033,-.0604;.3017,-.9427,-.0356;-1.702,.419,-.0352;5.0656,.1136,-.1364;-2.5044,-.7457,.0203;-.3145,.3174,-.0628;-.4839,-2.0894,.0189;-1.8775,-1.986,.0466;6.1883,-.7256,-.7232;5.3499,.606,1.2766;2.6761,-.1424,-.1127;-1.6332,2.8197,-.1146;-4.7136,-1.6788,.0977;-2.6389,3.9545,-.129;-6.1402,-1.1633,.1119;4.8415,.963,-.7858;.3037,1.1979,-.1055;-.0232,-3.0714,.0404;-2.4644,-2.893,.0889;2.0506,-2.0512,-.0404;6.3841,-1.5988,-.0952;7.104,-.1319,-.7842;5.9299,-1.0701,-1.7266;4.5071,1.1853,1.6559;5.533,-.2407,1.9441;6.2364,1.2462,1.278;-1.0098,2.8335,-1.0171;-.9704,2.8911,.7566;-4.5009,-2.2661,1.0011;-4.5387,-2.322,-.7751;-3.2556,3.9312,.772;-2.118,4.9149,-.1717;-3.2949,3.8739,-.9984;-6.8421,-2.0006,.1533;-6.3064,-.5241,.9815;-6.3442,-.5801,-.7885; 0.7029115 0.1488097 0.1256591 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= 1.22D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 8.18D-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= 556 556 556 556 556 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -902.098433909946 -902.098433909887 0.000000000058 -902.098433910 2 8.983499540802e+02 -4.975246487858e+03 1.740014420518e+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 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. 12425 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= 730000000 NMat= 120 IRICut= 300 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 71.17% of shell-pairs survive, threshold= 0.20 IRatSp=71. 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= 2.39D+02 8.03D+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= 7.18D+01 1.77D+00. 120 vectors produced by pass 2 Test12= 3.38D-14 1.00D-09 XBig12= 6.03D-01 9.19D-02. 120 vectors produced by pass 3 Test12= 3.38D-14 1.00D-09 XBig12= 1.96D-03 3.35D-03. 120 vectors produced by pass 4 Test12= 3.38D-14 1.00D-09 XBig12= 4.98D-06 1.73D-04. 95 vectors produced by pass 5 Test12= 3.38D-14 1.00D-09 XBig12= 7.13D-09 5.42D-06. 29 vectors produced by pass 6 Test12= 3.38D-14 1.00D-09 XBig12= 9.38D-12 2.37D-07. 3 vectors produced by pass 7 Test12= 3.38D-14 1.00D-09 XBig12= 9.89D-15 9.68D-09. InvSVY: IOpt=1 It= 1 EMax= 9.29D-15 Solved reduced A of dimension 727 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.19 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.200 3.954 202.179 -1.610 -0.041 130.186 332.657 -0.184 308.152 -2.413 -3.497 195.295 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT22602.400S 2023-01-24T02:25:51.000 -19.16193 -19.14648 -19.14623 -19.10149 -14.35626 -10.32547 -10.23698 -10.23163 -10.22747 -10.22665 -10.22323 -10.22026 -10.17440 -10.17128 -10.16945 -10.16542 -10.16513 -10.16479 -10.16207 -1.11129 -1.07327 -1.05372 -1.02133 -0.95176 -0.85088 -0.80151 -0.78218 -0.76994 -0.74172 -0.72543 -0.70119 -0.66846 -0.64110 -0.63109 -0.60463 -0.59361 -0.57027 -0.55617 -0.54656 -0.52882 -0.49171 -0.48819 -0.48613 -0.48188 -0.48012 -0.46257 -0.45547 -0.44075 -0.43010 -0.42737 -0.41190 -0.40655 -0.40258 -0.39844 -0.39479 -0.39377 -0.38704 -0.38333 -0.38199 -0.37150 -0.36926 -0.36291 -0.34640 -0.33972 -0.33522 -0.32588 -0.31748 -0.30571 -0.28620 -0.28535 -0.23733 -0.19731 -0.00419 -0.00222 -0.00064 0.00601 0.01170 0.01542 0.02494 0.02755 0.03131 0.03717 0.03887 0.04073 0.04738 0.04789 0.05399 0.05486 0.06129 0.06303 0.06506 0.06737 0.07196 0.07514 0.07755 0.08088 0.08952 0.09463 0.09823 0.09939 0.10017 0.10178 0.10730 0.11099 0.11532 0.12127 0.12427 0.13207 0.13510 0.13794 0.14224 0.14474 0.14803 0.15074 0.15327 0.15634 0.15817 0.16119 0.16745 0.16981 0.17387 0.17821 0.18116 0.18237 0.18528 0.19109 0.19677 0.20032 0.20491 0.20758 0.20896 0.21288 0.21778 0.21808 0.22235 0.22378 0.22486 0.22788 0.22997 0.23167 0.23610 0.24062 0.24446 0.24529 0.25055 0.25384 0.25712 0.25890 0.26075 0.26665 0.26831 0.26951 0.27664 0.27880 0.28131 0.28656 0.28871 0.29316 0.29623 0.30309 0.31067 0.31706 0.32103 0.32558 0.32917 0.33535 0.33754 0.34111 0.35196 0.35387 0.35891 0.36300 0.36761 0.37355 0.37899 0.38201 0.39768 0.39950 0.40550 0.40976 0.41003 0.41899 0.41975 0.42646 0.44031 0.44303 0.45271 0.46575 0.47867 0.48038 0.48576 0.49412 0.49748 0.50431 0.51284 0.51915 0.52712 0.53835 0.54149 0.54740 0.55444 0.55936 0.56351 0.57017 0.57777 0.58533 0.58866 0.59123 0.59304 0.60287 0.60864 0.61547 0.62468 0.62874 0.63525 0.63793 0.64537 0.64643 0.65535 0.66126 0.66899 0.67030 0.67481 0.67556 0.68038 0.68365 0.69044 0.69556 0.70106 0.71154 0.71654 0.72000 0.72221 0.73062 0.73704 0.74070 0.74164 0.74757 0.74869 0.75282 0.76856 0.77746 0.78316 0.79731 0.80765 0.82130 0.85837 0.86634 0.87657 0.88780 0.90475 0.91037 0.91897 0.92454 0.94136 0.94531 0.95738 0.95936 0.96922 0.98206 0.99199 1.00088 1.01389 1.01763 1.01815 1.02411 1.02725 1.03183 1.03878 1.05241 1.07379 1.07990 1.09750 1.10337 1.11585 1.12528 1.14263 1.14532 1.16057 1.16560 1.16856 1.19382 1.21916 1.22419 1.23316 1.23707 1.25400 1.25726 1.27720 1.28126 1.28815 1.29089 1.30532 1.32768 1.34049 1.34712 1.36389 1.38263 1.42217 1.42813 1.44059 1.44809 1.45633 1.45643 1.45990 1.46294 1.47231 1.49940 1.51777 1.52471 1.52547 1.53125 1.54319 1.54566 1.55127 1.55519 1.56507 1.57103 1.57323 1.57435 1.57974 1.58275 1.58565 1.58879 1.60348 1.60620 1.61124 1.62885 1.63813 1.64104 1.64509 1.66070 1.66433 1.67254 1.67506 1.68017 1.69218 1.70000 1.70723 1.71182 1.72510 1.72984 1.73157 1.75478 1.76940 1.78653 1.79606 1.80513 1.82087 1.83952 1.84761 1.85033 1.85932 1.86425 1.87192 1.88201 1.89077 1.89413 1.89981 1.91768 1.93469 1.94566 1.96416 1.97494 1.97914 1.98345 1.99464 2.02283 2.02481 2.03723 2.04915 2.05983 2.06746 2.07920 2.11318 2.11798 2.12234 2.13871 2.13929 2.15354 2.17555 2.19457 2.21704 2.23416 2.23707 2.24891 2.24918 2.25910 2.27616 2.29644 2.31564 2.33003 2.35973 2.36133 2.37885 2.38519 2.39862 2.40141 2.44923 2.45919 2.45959 2.46171 2.47486 2.48333 2.48658 2.49292 2.51588 2.52028 2.52351 2.53235 2.54775 2.55433 2.55527 2.56273 2.57927 2.58047 2.58586 2.59434 2.61245 2.61405 2.62670 2.62981 2.63946 2.65340 2.65596 2.66501 2.66836 2.67618 2.68909 2.69152 2.70918 2.71613 2.73240 2.75818 2.77100 2.78047 2.79133 2.80897 2.81628 2.82085 2.83442 2.84837 2.87161 2.87720 2.87992 2.89257 2.90271 2.93097 2.94048 2.94369 2.96145 2.99445 3.01275 3.04037 3.06228 3.07494 3.07595 3.07808 3.08894 3.10928 3.11846 3.12738 3.13120 3.19450 3.20781 3.21129 3.21856 3.29201 3.29926 3.32257 3.33348 3.34524 3.38092 3.38649 3.40995 3.41204 3.44295 3.49026 3.55114 3.60708 3.64014 3.68835 3.75262 3.77562 3.79421 3.79702 3.80343 3.81141 3.81458 3.81615 3.81998 3.83421 3.84346 3.89427 3.90763 3.92877 4.01043 4.03302 4.08526 4.11667 4.13639 4.18048 4.19620 4.21122 4.27823 4.28966 4.31135 4.34868 4.82241 4.87415 5.02078 5.04946 5.06069 5.07385 5.09082 5.29767 5.35126 5.43375 5.51624 5.72084 5.77822 5.90031 5.92616 23.63346 23.79713 23.85627 23.86577 23.87783 23.93666 23.95447 23.96104 23.97379 23.97640 23.99824 24.05611 24.10765 24.18586 35.64446 49.92855 49.95578 50.03409 50.04391 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 -0.016369 -0.159874 -0.146269 -0.311263 -0.377165 0.141201 -0.186631 -0.077916 -0.783007 1.232215 -1.516416 0.727834 -0.452097 -0.310194 0.166104 0.034972 0.044194 -0.627026 -0.624660 0.168602 0.183928 0.096655 0.127023 0.303225 0.146444 0.144466 0.146741 0.165794 0.146403 0.137860 0.153956 0.153954 0.145535 0.145685 0.147190 0.143666 0.147262 0.141107 0.148402 0.148470 -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 -0.016369 -0.159874 -0.146269 -0.311263 -0.073940 0.141201 -0.186631 0.090685 -0.783007 1.416143 -1.419761 0.854857 -0.014446 0.139862 0.166104 0.342881 0.335415 -0.188909 -0.186680 0.00000 3.75701768e-01 -7.11268545e-01 4.66560514e-02 2.74199769e+02 3.95367905e+00 2.02179089e+02 -1.61033386e+00 -4.14573245e-02 1.30185634e+02 -2.4028 -1.2620 -0.0008 0.0006 0.0008 0.7497 19.3030 27.5079 50.0047 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 19.3013 27.5025 50.0047 60.7603 63.5027 72.5374 93.4940 99.8065 105.5972 109.4304 151.2421 164.8471 204.3418 225.3844 241.4192 245.4866 255.4369 261.5727 269.5183 300.6119 332.7303 362.2681 380.5375 386.9029 405.3784 426.6124 467.3741 477.0932 540.1628 553.5657 605.0865 621.9625 622.1217 737.4237 749.7095 765.9205 769.8823 792.1264 804.3855 842.5771 849.4165 852.8690 882.3545 902.8711 914.4654 933.6619 940.9876 945.4427 958.6786 1012.3548 1058.6940 1063.7248 1072.4478 1133.5057 1138.2138 1140.1182 1165.1352 1173.0558 1176.3010 1178.2308 1199.8020 1211.7912 1231.2034 1259.1025 1309.7778 1310.9610 1312.2716 1319.1081 1351.7014 1367.9718 1388.0341 1400.9430 1402.7772 1408.6079 1422.5553 1431.8731 1433.8566 1460.7988 1482.3251 1482.8453 1483.4517 1488.1242 1497.2640 1502.3231 1503.1834 1513.6572 1520.0310 1521.8515 1545.2776 1559.9649 1634.6838 1648.8481 1769.5413 2980.2058 2996.0032 3014.5229 3027.9713 3032.6738 3033.0478 3034.4229 3034.6621 3063.5752 3092.8491 3102.8355 3103.1344 3104.9565 3107.9346 3110.7641 3111.6746 3119.0507 3159.8137 3206.8912 3257.7462 3625.5674 3.6545 3.7124 4.2030 3.3641 4.0649 4.3662 3.4044 3.4071 1.7357 2.0856 3.8153 5.7923 4.2533 1.0272 2.7199 2.1739 1.1899 1.5062 1.4444 4.0473 4.4995 2.8653 6.2866 5.7353 3.7914 3.0439 3.1692 2.6574 1.1492 4.4814 6.1610 4.6653 3.5105 3.3860 5.1011 10.6635 6.6989 1.6726 4.1566 1.1266 1.1025 3.0312 1.3649 1.3260 2.4943 2.7636 2.4811 1.3752 1.3022 4.5682 3.8897 4.6417 3.3239 2.0956 2.1226 2.0356 2.0811 1.6763 1.5255 1.5226 2.1953 2.7867 2.0715 3.2768 1.0999 2.2887 1.0981 1.8403 5.1404 1.3744 1.2235 1.2260 1.2377 1.3483 1.2588 1.3499 1.3865 4.4970 1.0571 1.0376 1.0376 1.0434 1.0527 1.0487 1.0511 1.0486 1.1781 1.1040 2.1578 2.4946 4.8848 5.9984 10.1748 1.0548 1.0554 1.1081 1.0355 1.0358 1.1085 1.0349 1.0350 1.0867 1.1023 1.1014 1.1014 1.1005 1.1022 1.1036 1.1036 1.1015 1.0897 1.0912 1.0900 1.0766 0.0008 0.0017 0.0062 0.0073 0.0097 0.0135 0.0175 0.0200 0.0114 0.0147 0.0514 0.0927 0.1046 0.0307 0.0934 0.0772 0.0457 0.0607 0.0618 0.2155 0.2935 0.2216 0.5364 0.5058 0.3671 0.3264 0.4079 0.3564 0.1976 0.8091 1.3290 1.0633 0.8005 1.0849 1.6893 3.6857 2.3394 0.6183 1.5846 0.4712 0.4687 1.2991 0.6261 0.6369 1.2289 1.4194 1.2944 0.7242 0.7051 2.7584 2.5687 3.0945 2.2525 1.5864 1.6202 1.5590 1.6646 1.3591 1.2437 1.2453 1.8619 2.4110 1.8501 3.0607 1.1117 2.3174 1.1141 1.8867 5.5336 1.5154 1.3888 1.4177 1.4350 1.5762 1.5009 1.6306 1.6795 5.6540 1.3685 1.3443 1.3454 1.3614 1.3905 1.3945 1.3993 1.4155 1.6037 1.5065 3.0358 3.5766 7.6907 9.6083 18.7714 5.5196 5.5814 5.9331 5.5937 5.6126 6.0081 5.6142 5.6156 6.0094 6.2123 6.2474 6.2486 6.2509 6.2728 6.2924 6.2957 6.3136 6.4106 6.6119 6.8159 8.3378 0.0581 1.8548 0.5498 3.6674 0.4822 6.4162 0.1479 1.5895 0.0014 0.5736 1.2092 0.0022 2.1575 0.0042 0.2285 3.2886 0.2889 0.2368 1.3722 8.4799 0.5759 0.2071 1.2235 4.0160 3.2435 9.5664 3.5064 1.2427 52.2508 2.2058 5.0547 7.5990 15.5081 3.6376 4.9514 14.9653 19.5048 35.3474 17.6842 6.2643 0.0702 4.0236 16.2899 4.0403 26.1511 19.3865 16.9472 0.3189 2.2255 103.2276 74.7168 206.5075 8.0506 27.2593 60.9483 147.5797 16.5195 164.1128 3.2627 3.6369 335.6808 256.1293 463.1450 95.4954 0.6263 62.2475 0.8193 144.0689 125.5638 2.5535 2.2124 6.3891 0.1658 24.5568 20.4068 37.9643 66.2284 166.7651 1.7602 3.4519 11.7705 2.3173 2.9184 9.5606 0.9333 11.6245 88.4370 1.7942 26.6100 696.3303 138.4818 52.9687 304.1800 43.7824 28.0330 34.5472 14.2154 27.2810 23.7327 16.4558 30.0191 1.4258 3.3576 44.0407 5.1119 52.5843 24.5978 23.7295 31.1129 15.9520 16.2430 8.6904 13.0898 35.0087 0.00 0.01 -0.06 -0.00 0.00 -0.05 0.00 -0.00 0.03 0.00 0.02 0.13 0.00 0.01 -0.15 0.00 0.01 -0.10 -0.00 0.00 -0.06 0.00 0.02 0.09 0.00 0.00 -0.02 -0.00 0.00 -0.10 0.00 0.00 -0.07 0.01 0.00 -0.03 0.02 0.10 0.01 -0.04 -0.18 0.17 0.00 0.01 -0.01 -0.01 0.00 -0.09 0.01 0.00 0.12 -0.01 -0.00 -0.08 0.01 -0.00 0.20 0.02 0.10 0.20 -0.00 0.00 -0.12 0.01 0.01 -0.08 0.01 0.00 -0.01 0.00 0.01 -0.23 0.00 0.01 -0.10 0.02 0.11 0.12 0.05 0.24 -0.04 -0.05 -0.23 0.23 -0.06 -0.27 0.06 -0.04 -0.18 0.28 -0.04 -0.01 -0.12 0.02 0.02 -0.12 0.07 0.03 0.12 -0.05 -0.02 0.13 0.02 0.01 -0.05 -0.01 -0.00 -0.11 -0.04 -0.02 -0.05 0.01 0.00 0.27 0.07 0.02 0.20 -0.05 -0.02 0.20 0.00 -0.01 0.03 0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.02 -0.19 0.00 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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 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/gas/CONF19/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction diethofencarb CONF19 gas Redundant internal coordinates found in file. 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2.255531 5.736542 6.092978 3.146528 1.008737 2.070692 4.492691 3.712828 4.738815 3.347374 2.535578 3.929699 4.398190 4.436225 2.009987 6.107539 6.775946 7.620235 8.240196 4.174871 3.689537 2.312594 4.594711 0.000000 2.632127 9.324863 10.291514 4.698659 4.704282 6.117969 8.334239 2.161596 8.930060 6.967371 6.886460 8.271895 1.093300 2.795051 3.983750 9.154277 11.099677 10.595016 12.533504 3.069117 6.692748 6.575693 8.944539 4.357309 0.000000 3.336534 9.663492 10.995187 4.788553 5.532166 6.891229 8.854930 2.152930 9.661534 7.467045 7.877406 9.208459 1.092949 2.804963 4.478491 9.246597 11.951029 10.585462 13.314431 2.513551 6.962275 7.753512 9.997033 5.456468 1.773341 0.000000 2.610464 8.881645 9.954985 4.327757 4.540695 5.878144 7.957655 2.162643 8.619428 6.609575 6.724818 8.058488 1.091906 3.487792 3.748668 8.656231 10.815905 10.060986 12.209627 2.490664 6.279026 6.524323 8.779750 4.342179 1.774068 1.773947 0.000000 2.703005 7.105068 8.687205 2.692493 4.003667 5.007501 6.480722 2.161628 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4.965763 13.122024 12.518085 9.701618 7.102088 2.153398 7.294520 1.093410 12.090126 7.833257 6.903425 4.468215 8.895043 13.234641 14.101962 12.943143 11.883319 12.627331 13.522363 7.665123 7.666136 2.504128 2.504262 6.959315 8.381286 6.958326 0.000000 10.261145 4.586368 2.627358 9.028488 8.100714 6.699025 4.808760 11.444586 3.927907 6.140176 6.105593 4.756710 12.612149 11.714734 9.057023 5.849913 2.156700 5.894257 1.092019 11.384657 6.916691 6.844927 4.601023 8.556695 12.781357 13.531852 12.544324 10.968585 11.881925 12.670602 6.581957 6.339357 2.508957 3.073003 5.403832 6.960963 5.686084 1.775628 0.000000 10.259227 4.585340 2.627471 9.027927 8.100064 6.698218 4.807910 11.449413 3.927570 6.139150 6.105139 4.756582 12.533565 11.934155 9.056216 5.848582 2.156705 5.892929 1.092018 11.291594 6.915339 6.844622 4.601346 8.555557 12.787787 13.455664 12.319655 11.262457 12.192274 12.879319 6.337214 6.581335 3.072985 2.508921 5.685610 6.959529 5.401823 1.775630 1.771343 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:3.8922,-.7517,-.1263;-2.3757,1.5978,-.0584;-3.8523,-.5435,.0436;2.5102,1.0598,-.1458;1.7061,-1.1033,-.0604;.3017,-.9427,-.0356;-1.702,.419,-.0352;5.0656,.1136,-.1364;-2.5044,-.7457,.0203;-.3145,.3174,-.0628;-.4839,-2.0894,.0189;-1.8775,-1.986,.0466;6.1883,-.7256,-.7232;5.3499,.606,1.2766;2.6761,-.1424,-.1127;-1.6332,2.8197,-.1146;-4.7136,-1.6788,.0977;-2.6389,3.9545,-.129;-6.1402,-1.1633,.1119;4.8415,.963,-.7858;.3037,1.1979,-.1055;-.0232,-3.0714,.0404;-2.4644,-2.893,.0889;2.0506,-2.0512,-.0404;6.3841,-1.5988,-.0952;7.104,-.1319,-.7842;5.9299,-1.0701,-1.7266;4.5071,1.1853,1.6559;5.533,-.2407,1.9441;6.2364,1.2462,1.278;-1.0098,2.8335,-1.0171;-.9704,2.8911,.7566;-4.5009,-2.2661,1.0011;-4.5387,-2.322,-.7751;-3.2556,3.9312,.772;-2.118,4.9149,-.1717;-3.2949,3.8739,-.9984;-6.8421,-2.0006,.1533;-6.3064,-.5241,.9815;-6.3442,-.5801,-.7885; 0.7029115 0.1488097 0.1256591 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= 1.22D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 8.18D-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= 556 556 556 556 556 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -902.098433909837 -902.098433910 1 8.983499533363e+02 -4.975246489050e+03 1.740014422453e+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. PT150.200S 2023-01-24T02:26:11.000 -19.16193 -19.14648 -19.14623 -19.10149 -14.35626 -10.32547 -10.23698 -10.23163 -10.22747 -10.22665 -10.22323 -10.22026 -10.17440 -10.17128 -10.16945 -10.16542 -10.16513 -10.16479 -10.16207 -1.11129 -1.07327 -1.05372 -1.02133 -0.95176 -0.85088 -0.80151 -0.78218 -0.76994 -0.74172 -0.72543 -0.70119 -0.66846 -0.64110 -0.63109 -0.60463 -0.59361 -0.57027 -0.55617 -0.54656 -0.52882 -0.49171 -0.48819 -0.48613 -0.48188 -0.48012 -0.46257 -0.45547 -0.44075 -0.43010 -0.42737 -0.41190 -0.40655 -0.40258 -0.39844 -0.39479 -0.39377 -0.38704 -0.38333 -0.38199 -0.37150 -0.36926 -0.36291 -0.34640 -0.33972 -0.33522 -0.32588 -0.31748 -0.30571 -0.28620 -0.28535 -0.23733 -0.19731 -0.00419 -0.00222 -0.00064 0.00601 0.01170 0.01542 0.02494 0.02755 0.03131 0.03717 0.03887 0.04073 0.04738 0.04789 0.05399 0.05486 0.06129 0.06303 0.06506 0.06737 0.07196 0.07514 0.07755 0.08088 0.08952 0.09463 0.09823 0.09939 0.10017 0.10178 0.10730 0.11099 0.11532 0.12127 0.12427 0.13207 0.13510 0.13794 0.14224 0.14474 0.14803 0.15074 0.15327 0.15634 0.15817 0.16119 0.16745 0.16981 0.17387 0.17821 0.18116 0.18237 0.18528 0.19109 0.19677 0.20032 0.20491 0.20758 0.20896 0.21288 0.21778 0.21808 0.22235 0.22378 0.22486 0.22788 0.22997 0.23167 0.23610 0.24062 0.24446 0.24529 0.25055 0.25384 0.25712 0.25890 0.26075 0.26665 0.26831 0.26951 0.27664 0.27880 0.28131 0.28656 0.28871 0.29316 0.29623 0.30309 0.31067 0.31706 0.32103 0.32558 0.32917 0.33535 0.33754 0.34111 0.35196 0.35387 0.35891 0.36300 0.36761 0.37355 0.37899 0.38201 0.39768 0.39950 0.40550 0.40976 0.41003 0.41899 0.41975 0.42646 0.44031 0.44303 0.45271 0.46575 0.47867 0.48038 0.48576 0.49412 0.49748 0.50431 0.51284 0.51915 0.52712 0.53835 0.54149 0.54740 0.55444 0.55936 0.56351 0.57017 0.57777 0.58533 0.58866 0.59123 0.59304 0.60287 0.60864 0.61547 0.62468 0.62874 0.63525 0.63793 0.64537 0.64643 0.65535 0.66126 0.66899 0.67030 0.67481 0.67556 0.68038 0.68365 0.69044 0.69556 0.70106 0.71154 0.71654 0.72000 0.72221 0.73062 0.73704 0.74070 0.74164 0.74757 0.74869 0.75282 0.76856 0.77746 0.78316 0.79731 0.80765 0.82130 0.85837 0.86634 0.87657 0.88780 0.90475 0.91037 0.91897 0.92454 0.94136 0.94531 0.95738 0.95936 0.96922 0.98206 0.99199 1.00088 1.01389 1.01763 1.01815 1.02411 1.02725 1.03183 1.03878 1.05241 1.07379 1.07990 1.09750 1.10337 1.11585 1.12528 1.14263 1.14532 1.16057 1.16560 1.16856 1.19382 1.21916 1.22419 1.23316 1.23707 1.25400 1.25726 1.27720 1.28126 1.28815 1.29089 1.30532 1.32768 1.34049 1.34712 1.36389 1.38263 1.42217 1.42813 1.44059 1.44809 1.45633 1.45643 1.45990 1.46294 1.47231 1.49940 1.51777 1.52471 1.52547 1.53125 1.54319 1.54566 1.55127 1.55519 1.56507 1.57103 1.57323 1.57435 1.57974 1.58275 1.58565 1.58879 1.60348 1.60620 1.61124 1.62885 1.63813 1.64104 1.64509 1.66070 1.66433 1.67254 1.67506 1.68017 1.69218 1.70000 1.70723 1.71182 1.72510 1.72984 1.73157 1.75478 1.76940 1.78653 1.79606 1.80513 1.82087 1.83952 1.84761 1.85033 1.85932 1.86425 1.87192 1.88201 1.89077 1.89413 1.89981 1.91768 1.93469 1.94566 1.96416 1.97494 1.97914 1.98345 1.99464 2.02283 2.02481 2.03723 2.04915 2.05983 2.06746 2.07920 2.11318 2.11798 2.12234 2.13871 2.13929 2.15354 2.17555 2.19457 2.21704 2.23416 2.23707 2.24891 2.24918 2.25910 2.27616 2.29644 2.31564 2.33003 2.35973 2.36133 2.37885 2.38519 2.39862 2.40141 2.44923 2.45919 2.45959 2.46172 2.47486 2.48333 2.48658 2.49292 2.51588 2.52028 2.52351 2.53235 2.54775 2.55433 2.55527 2.56273 2.57927 2.58047 2.58586 2.59434 2.61245 2.61405 2.62670 2.62981 2.63946 2.65340 2.65596 2.66501 2.66836 2.67618 2.68909 2.69152 2.70918 2.71613 2.73240 2.75818 2.77100 2.78047 2.79133 2.80897 2.81628 2.82085 2.83442 2.84837 2.87161 2.87720 2.87992 2.89257 2.90271 2.93097 2.94048 2.94369 2.96145 2.99445 3.01275 3.04037 3.06228 3.07494 3.07595 3.07808 3.08894 3.10928 3.11846 3.12738 3.13120 3.19450 3.20781 3.21129 3.21856 3.29201 3.29926 3.32257 3.33348 3.34524 3.38092 3.38649 3.40995 3.41204 3.44295 3.49026 3.55114 3.60708 3.64014 3.68835 3.75262 3.77562 3.79421 3.79702 3.80343 3.81141 3.81458 3.81615 3.81998 3.83421 3.84346 3.89427 3.90763 3.92877 4.01043 4.03302 4.08526 4.11667 4.13639 4.18048 4.19620 4.21122 4.27823 4.28966 4.31135 4.34868 4.82241 4.87415 5.02078 5.04946 5.06069 5.07385 5.09082 5.29767 5.35126 5.43375 5.51624 5.72084 5.77822 5.90031 5.92616 23.63346 23.79713 23.85627 23.86577 23.87783 23.93666 23.95447 23.96104 23.97379 23.97640 23.99824 24.05611 24.10765 24.18586 35.64446 49.92855 49.95578 50.03409 50.04391 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 -0.016369 -0.159874 -0.146269 -0.311263 -0.377165 0.141201 -0.186631 -0.077916 -0.783007 1.232215 -1.516416 0.727834 -0.452097 -0.310194 0.166104 0.034972 0.044194 -0.627026 -0.624660 0.168601 0.183928 0.096655 0.127023 0.303225 0.146444 0.144465 0.146741 0.165794 0.146403 0.137860 0.153956 0.153954 0.145535 0.145685 0.147190 0.143666 0.147262 0.141107 0.148402 0.148470 -0.00000 0.9549 -1.8079 0.1186 2.0480 -98.1209 -104.5102 -117.3869 3.2039 -0.2583 -0.3142 8.5517 2.1625 -10.7142 3.2039 -0.2583 -0.3142 52.8301 5.1901 -2.3507 -22.3834 -30.1721 -0.2491 3.6569 7.2061 0.3739 1.3985 -8384.9775 -1904.6947 -284.5115 232.2744 -27.9723 -37.1144 -6.3619 -10.0266 -0.5892 -1806.1768 -1572.5308 -394.1897 -8.0717 1.7844 -13.7902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2023-01-24T00:00:00.000 0 Wavefunction diethofencarb CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-902.0984339 RMSD=2.621e-09 Dipole=-0.3644768,-0.7185142,-0.0111669 Quadrupole=6.4298321,1.5304453,-7.9602774,-2.3097629,0.1402069,-0.3409585 PG=C01 [X(C14H21N1O4)] 0 -3.8861109118 -0.7857518682 0.1140006746 0 2.346790367 1.6531028609 -0.0036888742 0 3.8560646796 -0.4674094548 0.0359032319 0 -2.5314283455 1.0451512708 0.0489606531 0 -1.694339054 -1.1066158946 0.0973820728 0 -0.292247971 -0.9258163817 0.0822357415 0 1.6909309618 0.4645954366 0.0311261644 0 -5.072124951 0.0603587035 0.0591839963 0 2.5111381603 -0.6888595828 0.05264722 0 0.3048730266 0.3431947733 0.0459726448 0 0.5108915152 -2.0615143029 0.1035078697 0 1.9030669887 -1.9381918001 0.0885927368 0 -6.1906515313 -0.7615462312 0.6777268618 0 -5.3436151491 0.4674863164 -1.3831404976 0 -2.6791033996 -0.1594070132 0.081943585 0 1.5856800427 2.8645518365 -0.026955744 0 4.7347713634 -1.5903952027 0.0579283562 0 2.5742008263 4.013821452 -0.0636288784 0 6.1535854964 -1.0544428796 0.0335578852 0 -4.8698231009 0.9485597967 0.6621839236 0 -0.3267866629 1.2149643946 0.0303430349 0 0.0650158343 -3.0501003272 0.1316207046 0 2.5037992731 -2.8369438788 0.1056853365 0 -2.0245806413 -2.0593156446 0.1266193798 0 -6.3645353928 -1.6718890731 0.0977733509 0 -7.1157233025 -0.1796886393 0.6925794883 0 -5.9414462908 -1.0446623188 1.7024227617 0 -4.5041349139 1.0373778346 -1.7834924874 0 -5.5047259105 -0.4183491312 -2.0038749261 0 -6.2392955161 1.0927796033 -1.4327829529 0 0.9493905801 2.9197833064 0.8648929416 0 0.9343369286 2.876206332 -0.9095484967 0 4.5435590038 -2.2311546814 -0.8133441321 0 4.5568987183 -2.1858242566 0.9635012512 0 3.2039609272 3.9491280498 -0.9535210534 0 2.0387062254 4.9668513173 -0.0825620426 0 3.2189397 3.9927524623 0.8175900116 0 6.8683524705 -1.8817338075 0.0491502821 0 6.3227675633 -0.4630436447 -0.8687330751 0 6.3361990878 -0.4180596307 0.9019880614 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 geom=checkguess=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:-3.8861,-.7858,.114;2.3468,1.6531,-.0037;3.8561,-.4674,.0359;-2.5314,1.0452,.049;-1.6943,-1.1066,.0974;-.2922,-.9258,.0822;1.6909,.4646,.0311;-5.0721,.0604,.0592;2.5111,-.6889,.0526;.3049,.3432,.046;.5109,-2.0615,.1035;1.9031,-1.9382,.0886;-6.1907,-.7615,.6777;-5.3436,.4675,-1.3831;-2.6791,-.1594,.0819;1.5857,2.8646,-.027;4.7348,-1.5904,.0579;2.5742,4.0138,-.0636;6.1536,-1.0544,.0336;-4.8698,.9486,.6622;-.3268,1.215,.0303;.065,-3.0501,.1316;2.5038,-2.8369,.1057;-2.0246,-2.0593,.1266;-6.3645,-1.6719,.0978;-7.1157,-.1797,.6926;-5.9414,-1.0447,1.7024;-4.5041,1.0374,-1.7835;-5.5047,-.4183,-2.0039;-6.2393,1.0928,-1.4328;.9494,2.9198,.8649;.9343,2.8762,-.9095;4.5436,-2.2312,-.8133;4.5569,-2.1858,.9635;3.204,3.9491,-.9535;2.0387,4.9669,-.0826;3.2189,3.9928,.8176;6.8684,-1.8817,.0491;6.3228,-.463,-.8687;6.3362,-.4181,.902; oldchk=/home/apulgar/almacen/pesticidas/B/diethofencarb/gaussian/gas/CONF19/opt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 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=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 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 CONF19 gas 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 1434.8178898512 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 -0.0342105010 0.000000 6.694096 0.000000 7.749111 2.603085 0.000000 2.278509 4.916238 6.564151 0.000000 2.215196 4.894588 5.587428 2.309365 0.000000 3.596732 3.690898 4.173821 2.983245 1.413781 0.000000 5.716085 1.357908 2.357214 4.262122 3.732713 2.422572 0.000000 1.457922 7.588221 8.943805 2.724896 3.573895 4.880604 6.775184 0.000000 6.398277 2.348398 1.363139 5.332381 4.226412 2.813538 1.415508 7.620187 0.000000 4.340909 2.426469 3.642546 2.921876 2.470110 1.402946 1.391444 5.384448 2.435731 0.000000 4.578352 4.144924 3.706201 4.348569 2.403104 1.391149 2.789079 5.972804 2.426470 2.414204 0.000000 5.902825 3.619780 2.445440 5.344778 3.692279 2.417509 2.412818 7.255920 1.389919 2.785815 1.397706 0.000000 2.372611 8.898470 10.071492 4.129094 4.546724 5.930663 8.002553 1.519613 8.724514 6.619018 6.850571 8.199991 0.000000 2.436464 7.902589 9.355310 3.208271 4.241104 5.441041 7.175305 1.523076 8.068195 5.827798 6.548375 7.776097 2.544635 0.000000 1.360222 5.343420 6.542584 1.214025 1.366457 2.506883 4.414653 2.403199 5.217258 3.026222 3.714101 4.915323 3.612271 3.104688 0.000000 6.579140 1.430887 4.032439 4.501840 5.152102 4.231481 2.402965 7.224769 3.672811 2.828962 5.043641 4.814606 8.609094 7.456560 5.229203 0.000000 8.658534 4.028217 1.426081 7.729414 6.447407 5.070816 3.672692 9.944858 2.399446 4.833520 4.250317 2.853148 10.974334 10.386791 7.550751 5.456238 0.000000 8.050036 2.372404 4.662029 5.907041 6.668226 5.712953 3.658709 8.608789 4.704541 4.316869 6.418324 5.991665 10.008815 8.775501 6.710755 1.516357 6.007502 0.000000 10.043613 4.671604 2.371332 8.935211 7.848357 6.447300 4.714103 11.280958 3.660797 6.013400 5.732284 4.341768 12.364503 11.683703 8.878053 6.018965 1.516863 6.205541 0.000000 2.067857 7.281434 8.862184 2.419393 3.824454 4.980343 6.608778 1.092445 7.584937 5.246300 6.190699 7.384740 2.160854 2.153895 2.522602 6.769007 9.952872 8.083076 11.221530 0.000000 4.083951 2.709453 4.508510 2.211250 2.695260 2.141688 2.152728 4.883870 3.417435 1.076671 3.382657 3.862387 6.221785 5.265475 2.724877 2.526252 5.787069 4.032141 6.866254 4.594494 0.000000 4.554008 5.229237 4.588192 4.849685 2.621762 2.154683 3.873859 6.005865 3.400766 3.402840 1.084849 2.148633 6.683494 6.627308 3.986072 6.109065 4.893137 7.498875 6.408038 6.373650 4.284220 0.000000 6.711066 4.494122 2.729136 6.358254 4.540756 3.386863 3.400952 8.111175 2.148752 3.866798 2.138452 1.081169 8.957007 8.643944 5.833716 5.776469 2.556052 6.853219 4.062444 8.307228 4.943263 2.448218 0.000000 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7.454218 5.191858 6.189862 7.308280 3.483973 1.090773 2.871043 6.596198 9.780256 7.868925 11.012011 2.474459 4.557606 6.422793 8.227424 4.402979 3.786869 3.799023 4.307245 0.000000 2.690780 8.362892 9.580579 3.898264 4.405456 5.637314 7.529827 2.161601 8.279887 6.207517 6.582454 7.846256 2.789134 1.093605 3.521624 8.059746 10.510568 9.416886 11.852087 3.062582 5.798001 6.519853 8.627649 4.398089 2.593754 3.150101 3.784129 1.780138 0.000000 3.385099 8.722221 10.320248 3.993258 5.275924 6.460448 8.088642 2.157347 9.052670 6.750906 7.607548 8.820399 2.809830 1.093480 4.066612 8.145291 11.395253 9.385350 12.662710 2.507018 6.092079 7.704230 9.708312 5.489195 3.162543 2.627635 3.806164 1.771115 1.774612 0.000000 6.138152 2.076449 4.539719 4.036842 4.877527 4.116170 2.696849 6.714471 4.015109 2.779360 5.058193 5.011194 8.035385 7.118240 4.822903 1.096954 5.943232 2.167736 6.600700 6.147362 2.287249 6.079418 6.011031 5.846450 8.669801 8.641903 7.993868 6.348097 7.812079 7.764951 0.000000 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6.670664 6.118730 10.635326 9.239451 7.250013 2.157235 5.835472 1.092104 5.891548 8.763555 4.572725 7.747239 6.903833 8.037770 11.147070 11.236221 10.753160 8.281418 9.798945 9.877424 3.073966 2.510834 6.325351 6.568337 0.000000 8.260420 3.328974 5.731319 6.023550 7.131270 6.339088 4.517099 8.640468 5.677019 4.939727 7.194912 6.908496 10.055591 8.742680 6.968738 2.151276 7.091261 1.093334 7.293949 8.026773 4.436774 8.259107 7.819908 8.119180 10.710736 10.530494 10.149251 7.819380 9.465474 9.238877 2.504948 2.504862 7.656345 7.654823 1.775429 0.000000 8.591326 2.628517 4.572746 6.507371 7.117764 6.087816 3.924440 9.207641 4.796208 4.733545 6.670651 6.118746 10.543402 9.517776 7.250415 2.157228 5.834927 1.092098 5.890758 8.644035 4.572531 7.747230 6.903839 8.037380 11.155684 11.145858 10.491480 8.668665 10.174518 10.145552 2.510847 3.073938 6.568986 6.323467 1.771712 1.775414 0.000000 10.810359 5.739546 3.327817 9.844924 8.597838 7.224200 5.684301 12.097389 4.517552 6.930338 6.360235 4.965763 13.122024 12.518085 9.701618 7.102088 2.153398 7.294520 1.093410 12.090126 7.833257 6.903425 4.468215 8.895043 13.234641 14.101962 12.943143 11.883319 12.627331 13.522363 7.665123 7.666136 2.504128 2.504262 6.959315 8.381286 6.958326 0.000000 10.261145 4.586368 2.627358 9.028488 8.100714 6.699025 4.808760 11.444586 3.927907 6.140176 6.105593 4.756710 12.612149 11.714734 9.057023 5.849913 2.156700 5.894257 1.092019 11.384657 6.916691 6.844927 4.601023 8.556695 12.781357 13.531852 12.544324 10.968585 11.881925 12.670602 6.581957 6.339357 2.508957 3.073003 5.403832 6.960963 5.686084 1.775628 0.000000 10.259227 4.585340 2.627471 9.027927 8.100064 6.698218 4.807910 11.449413 3.927570 6.139150 6.105139 4.756582 12.533565 11.934155 9.056216 5.848582 2.156705 5.892929 1.092018 11.291594 6.915339 6.844622 4.601346 8.555557 12.787787 13.455664 12.319655 11.262457 12.192274 12.879319 6.337214 6.581335 3.072985 2.508921 5.685610 6.959529 5.401823 1.775630 1.771343 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:3.8922,-.7517,-.1263;-2.3757,1.5978,-.0584;-3.8523,-.5435,.0436;2.5102,1.0598,-.1458;1.7061,-1.1033,-.0604;.3017,-.9427,-.0356;-1.702,.419,-.0352;5.0656,.1136,-.1364;-2.5044,-.7457,.0203;-.3145,.3174,-.0628;-.4839,-2.0894,.0189;-1.8775,-1.986,.0466;6.1883,-.7256,-.7232;5.3499,.606,1.2766;2.6761,-.1424,-.1127;-1.6332,2.8197,-.1146;-4.7136,-1.6788,.0977;-2.6389,3.9545,-.129;-6.1402,-1.1633,.1119;4.8415,.963,-.7858;.3037,1.1979,-.1055;-.0232,-3.0714,.0404;-2.4644,-2.893,.0889;2.0506,-2.0512,-.0404;6.3841,-1.5988,-.0952;7.104,-.1319,-.7842;5.9299,-1.0701,-1.7266;4.5071,1.1853,1.6559;5.533,-.2407,1.9441;6.2364,1.2462,1.278;-1.0098,2.8335,-1.0171;-.9704,2.8911,.7566;-4.5009,-2.2661,1.0011;-4.5387,-2.322,-.7751;-3.2556,3.9312,.772;-2.118,4.9149,-.1717;-3.2949,3.8739,-.9984;-6.8421,-2.0006,.1533;-6.3064,-.5241,.9815;-6.3442,-.5801,-.7885; 0.7029115 0.1488097 0.1256591 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= 1.22D-06 NBF= 544 NBsUse= 542 1.00D-06 EigRej= 8.18D-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= 556 556 556 556 556 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -902.098433909835 -902.098433910 1 8.983499533363e+02 -4.975246489050e+03 1.740014422453e+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 4.6009 269.48 0.0872 0.000 71 75 0.23551 72 73 0.62843 72 75 0.17543 -901.929354371 2 Singlet-A 4.6123 268.81 0.0018 0.000 72 74 0.65357 72 75 0.19334 72 76 -0.11373 3 Singlet-A 4.9478 250.58 0.0385 0.000 72 74 0.12694 72 75 -0.19647 72 76 0.61609 72 77 0.16540 72 78 0.12345 4 Singlet-A 4.9918 248.38 0.3802 0.000 71 73 -0.16121 72 73 -0.18667 72 74 -0.16075 72 75 0.58393 72 76 0.20701 72 77 0.13760 5 Singlet-A 5.0761 244.25 0.0095 0.000 72 76 -0.14132 72 77 0.61915 72 78 -0.21290 72 81 0.10368 72 82 0.12257 6 Singlet-A 5.2993 233.96 0.0010 0.000 72 74 -0.11780 72 76 -0.16687 72 77 0.17683 72 78 0.64209 7 Singlet-A 5.4432 227.78 0.0001 0.000 72 79 0.66128 72 84 0.12108 8 Singlet-A 5.6123 220.92 0.0371 0.000 72 80 0.61652 72 83 -0.29964 9 Singlet-A 5.6391 219.87 0.0016 0.000 72 77 -0.13276 72 79 0.15029 72 81 0.48185 72 82 0.41138 72 84 -0.19488 10 Singlet-A 5.7275 216.47 0.0019 0.000 71 74 0.63493 71 75 0.20774 PT9728.900S 2023-01-24T02:46:29.000 -19.16193 -19.14648 -19.14623 -19.10149 -14.35626 -10.32547 -10.23698 -10.23163 -10.22747 -10.22665 -10.22323 -10.22026 -10.17440 -10.17128 -10.16945 -10.16542 -10.16513 -10.16479 -10.16207 -1.11129 -1.07327 -1.05372 -1.02133 -0.95176 -0.85088 -0.80151 -0.78218 -0.76994 -0.74172 -0.72543 -0.70119 -0.66846 -0.64110 -0.63109 -0.60463 -0.59361 -0.57027 -0.55617 -0.54656 -0.52882 -0.49171 -0.48819 -0.48613 -0.48188 -0.48012 -0.46257 -0.45547 -0.44075 -0.43010 -0.42737 -0.41190 -0.40655 -0.40258 -0.39844 -0.39479 -0.39377 -0.38704 -0.38333 -0.38199 -0.37150 -0.36926 -0.36291 -0.34640 -0.33972 -0.33522 -0.32588 -0.31748 -0.30571 -0.28620 -0.28535 -0.23733 -0.19731 -0.00419 -0.00222 -0.00064 0.00601 0.01170 0.01542 0.02494 0.02755 0.03131 0.03717 0.03887 0.04073 0.04738 0.04789 0.05399 0.05486 0.06129 0.06303 0.06506 0.06737 0.07196 0.07514 0.07755 0.08088 0.08952 0.09463 0.09823 0.09939 0.10017 0.10178 0.10730 0.11099 0.11532 0.12127 0.12427 0.13207 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1.89981 1.91768 1.93469 1.94566 1.96416 1.97494 1.97914 1.98345 1.99464 2.02283 2.02481 2.03723 2.04915 2.05983 2.06746 2.07920 2.11318 2.11798 2.12234 2.13871 2.13929 2.15354 2.17555 2.19457 2.21704 2.23416 2.23707 2.24891 2.24918 2.25910 2.27616 2.29644 2.31564 2.33003 2.35973 2.36133 2.37885 2.38519 2.39862 2.40141 2.44923 2.45919 2.45959 2.46172 2.47486 2.48333 2.48658 2.49292 2.51588 2.52028 2.52351 2.53235 2.54775 2.55433 2.55527 2.56273 2.57927 2.58047 2.58586 2.59434 2.61245 2.61405 2.62670 2.62981 2.63946 2.65340 2.65596 2.66501 2.66836 2.67618 2.68909 2.69152 2.70918 2.71613 2.73240 2.75818 2.77100 2.78047 2.79133 2.80897 2.81628 2.82085 2.83442 2.84837 2.87161 2.87720 2.87992 2.89257 2.90271 2.93097 2.94048 2.94369 2.96145 2.99445 3.01275 3.04037 3.06228 3.07494 3.07595 3.07808 3.08894 3.10928 3.11846 3.12738 3.13120 3.19450 3.20781 3.21129 3.21856 3.29201 3.29926 3.32257 3.33348 3.34524 3.38092 3.38649 3.40995 3.41204 3.44295 3.49026 3.55114 3.60708 3.64014 3.68835 3.75262 3.77562 3.79421 3.79702 3.80343 3.81141 3.81458 3.81615 3.81998 3.83421 3.84346 3.89427 3.90763 3.92877 4.01043 4.03302 4.08526 4.11667 4.13639 4.18048 4.19620 4.21122 4.27823 4.28966 4.31135 4.34868 4.82241 4.87415 5.02078 5.04946 5.06069 5.07385 5.09082 5.29767 5.35126 5.43375 5.51624 5.72084 5.77822 5.90031 5.92616 23.63346 23.79713 23.85627 23.86577 23.87783 23.93666 23.95447 23.96104 23.97379 23.97640 23.99824 24.05611 24.10765 24.18586 35.64446 49.92855 49.95578 50.03409 50.04391 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 -0.016369 -0.159874 -0.146269 -0.311263 -0.377165 0.141201 -0.186631 -0.077916 -0.783007 1.232215 -1.516416 0.727834 -0.452097 -0.310194 0.166104 0.034972 0.044194 -0.627026 -0.624660 0.168601 0.183928 0.096655 0.127023 0.303225 0.146444 0.144465 0.146741 0.165794 0.146403 0.137860 0.153956 0.153954 0.145535 0.145685 0.147190 0.143666 0.147262 0.141107 0.148402 0.148470 -0.00000 0.9549 -1.8079 0.1186 2.0480 -98.1209 -104.5102 -117.3869 3.2039 -0.2583 -0.3142 8.5517 2.1625 -10.7142 3.2039 -0.2583 -0.3142 52.8301 5.1901 -2.3507 -22.3834 -30.1721 -0.2491 3.6569 7.2061 0.3739 1.3985 -8384.9775 -1904.6947 -284.5115 232.2744 -27.9723 -37.1144 -6.3619 -10.0266 -0.5892 -1806.1768 -1572.5308 -394.1897 -8.0717 1.7844 -13.7902 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2023-01-24T00:00:00.000 0 Electronic spectrum diethofencarb CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-902.0984339 RMSD=2.255e-09 PG=C01 [X(C14H21N1O4)] 0 -3.8861109118 -0.7857518682 0.1140006746 0 2.346790367 1.6531028609 -0.0036888742 0 3.8560646796 -0.4674094548 0.0359032319 0 -2.5314283455 1.0451512708 0.0489606531 0 -1.694339054 -1.1066158946 0.0973820728 0 -0.292247971 -0.9258163817 0.0822357415 0 1.6909309618 0.4645954366 0.0311261644 0 -5.072124951 0.0603587035 0.0591839963 0 2.5111381603 -0.6888595828 0.05264722 0 0.3048730266 0.3431947733 0.0459726448 0 0.5108915152 -2.0615143029 0.1035078697 0 1.9030669887 -1.9381918001 0.0885927368 0 -6.1906515313 -0.7615462312 0.6777268618 0 -5.3436151491 0.4674863164 -1.3831404976 0 -2.6791033996 -0.1594070132 0.081943585 0 1.5856800427 2.8645518365 -0.026955744 0 4.7347713634 -1.5903952027 0.0579283562 0 2.5742008263 4.013821452 -0.0636288784 0 6.1535854964 -1.0544428796 0.0335578852 0 -4.8698231009 0.9485597967 0.6621839236 0 -0.3267866629 1.2149643946 0.0303430349 0 0.0650158343 -3.0501003272 0.1316207046 0 2.5037992731 -2.8369438788 0.1056853365 0 -2.0245806413 -2.0593156446 0.1266193798 0 -6.3645353928 -1.6718890731 0.0977733509 0 -7.1157233025 -0.1796886393 0.6925794883 0 -5.9414462908 -1.0446623188 1.7024227617 0 -4.5041349139 1.0373778346 -1.7834924874 0 -5.5047259105 -0.4183491312 -2.0038749261 0 -6.2392955161 1.0927796033 -1.4327829529 0 0.9493905801 2.9197833064 0.8648929416 0 0.9343369286 2.876206332 -0.9095484967 0 4.5435590038 -2.2311546814 -0.8133441321 0 4.5568987183 -2.1858242566 0.9635012512 0 3.2039609272 3.9491280498 -0.9535210534 0 2.0387062254 4.9668513173 -0.0825620426 0 3.2189397 3.9927524623 0.8175900116 0 6.8683524705 -1.8817338075 0.0491502821 0 6.3227675633 -0.4630436447 -0.8687330751 0 6.3361990878 -0.4180596307 0.9019880614 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 geom=checkguess=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:-3.8861,-.7858,.114;2.3468,1.6531,-.0037;3.8561,-.4674,.0359;-2.5314,1.0452,.049;-1.6943,-1.1066,.0974;-.2922,-.9258,.0822;1.6909,.4646,.0311;-5.0721,.0604,.0592;2.5111,-.6889,.0526;.3049,.3432,.046;.5109,-2.0615,.1035;1.9031,-1.9382,.0886;-6.1907,-.7615,.6777;-5.3436,.4675,-1.3831;-2.6791,-.1594,.0819;1.5857,2.8646,-.027;4.7348,-1.5904,.0579;2.5742,4.0138,-.0636;6.1536,-1.0544,.0336;-4.8698,.9486,.6622;-.3268,1.215,.0303;.065,-3.0501,.1316;2.5038,-2.8369,.1057;-2.0246,-2.0593,.1266;-6.3645,-1.6719,.0978;-7.1157,-.1797,.6926;-5.9414,-1.0447,1.7024;-4.5041,1.0374,-1.7835;-5.5047,-.4183,-2.0039;-6.2393,1.0928,-1.4328;.9494,2.9198,.8649;.9343,2.8762,-.9095;4.5436,-2.2312,-.8133;4.5569,-2.1858,.9635;3.204,3.9491,-.9535;2.0387,4.9669,-.0826;3.2189,3.9928,.8176;6.8684,-1.8817,.0491;6.3228,-.463,-.8687;6.3362,-.4181,.902; oldchk=/home/apulgar/almacen/pesticidas/B/diethofencarb/gaussian/gas/CONF19/opt #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 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=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point diethofencarb CONF19 gas 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 1434.8178898512 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 -0.0342105010 0.000000 6.694096 0.000000 7.749111 2.603085 0.000000 2.278509 4.916238 6.564151 0.000000 2.215196 4.894588 5.587428 2.309365 0.000000 3.596732 3.690898 4.173821 2.983245 1.413781 0.000000 5.716085 1.357908 2.357214 4.262122 3.732713 2.422572 0.000000 1.457922 7.588221 8.943805 2.724896 3.573895 4.880604 6.775184 0.000000 6.398277 2.348398 1.363139 5.332381 4.226412 2.813538 1.415508 7.620187 0.000000 4.340909 2.426469 3.642546 2.921876 2.470110 1.402946 1.391444 5.384448 2.435731 0.000000 4.578352 4.144924 3.706201 4.348569 2.403104 1.391149 2.789079 5.972804 2.426470 2.414204 0.000000 5.902825 3.619780 2.445440 5.344778 3.692279 2.417509 2.412818 7.255920 1.389919 2.785815 1.397706 0.000000 2.372611 8.898470 10.071492 4.129094 4.546724 5.930663 8.002553 1.519613 8.724514 6.619018 6.850571 8.199991 0.000000 2.436464 7.902589 9.355310 3.208271 4.241104 5.441041 7.175305 1.523076 8.068195 5.827798 6.548375 7.776097 2.544635 0.000000 1.360222 5.343420 6.542584 1.214025 1.366457 2.506883 4.414653 2.403199 5.217258 3.026222 3.714101 4.915323 3.612271 3.104688 0.000000 6.579140 1.430887 4.032439 4.501840 5.152102 4.231481 2.402965 7.224769 3.672811 2.828962 5.043641 4.814606 8.609094 7.456560 5.229203 0.000000 8.658534 4.028217 1.426081 7.729414 6.447407 5.070816 3.672692 9.944858 2.399446 4.833520 4.250317 2.853148 10.974334 10.386791 7.550751 5.456238 0.000000 8.050036 2.372404 4.662029 5.907041 6.668226 5.712953 3.658709 8.608789 4.704541 4.316869 6.418324 5.991665 10.008815 8.775501 6.710755 1.516357 6.007502 0.000000 10.043613 4.671604 2.371332 8.935211 7.848357 6.447300 4.714103 11.280958 3.660797 6.013400 5.732284 4.341768 12.364503 11.683703 8.878053 6.018965 1.516863 6.205541 0.000000 2.067857 7.281434 8.862184 2.419393 3.824454 4.980343 6.608778 1.092445 7.584937 5.246300 6.190699 7.384740 2.160854 2.153895 2.522602 6.769007 9.952872 8.083076 11.221530 0.000000 4.083951 2.709453 4.508510 2.211250 2.695260 2.141688 2.152728 4.883870 3.417435 1.076671 3.382657 3.862387 6.221785 5.265475 2.724877 2.526252 5.787069 4.032141 6.866254 4.594494 0.000000 4.554008 5.229237 4.588192 4.849685 2.621762 2.154683 3.873859 6.005865 3.400766 3.402840 1.084849 2.148633 6.683494 6.627308 3.986072 6.109065 4.893137 7.498875 6.408038 6.373650 4.284220 0.000000 6.711066 4.494122 2.729136 6.358254 4.540756 3.386863 3.400952 8.111175 2.148752 3.866798 2.138452 1.081169 8.957007 8.643944 5.833716 5.776469 2.556052 6.853219 4.062444 8.307228 4.943263 2.448218 0.000000 2.255531 5.736542 6.092978 3.146528 1.008737 2.070692 4.492691 3.712828 4.738815 3.347374 2.535578 3.929699 4.398190 4.436225 2.009987 6.107539 6.775946 7.620235 8.240196 4.174871 3.689537 2.312594 4.594711 0.000000 2.632127 9.324863 10.291514 4.698659 4.704282 6.117969 8.334239 2.161596 8.930060 6.967371 6.886460 8.271895 1.093300 2.795051 3.983750 9.154277 11.099677 10.595016 12.533504 3.069117 6.692748 6.575693 8.944539 4.357309 0.000000 3.336534 9.663492 10.995187 4.788553 5.532166 6.891229 8.854930 2.152930 9.661534 7.467045 7.877406 9.208459 1.092949 2.804963 4.478491 9.246597 11.951029 10.585462 13.314431 2.513551 6.962275 7.753512 9.997033 5.456468 1.773341 0.000000 2.610464 8.881645 9.954985 4.327757 4.540695 5.878144 7.957655 2.162643 8.619428 6.609575 6.724818 8.058488 1.091906 3.487792 3.748668 8.656231 10.815905 10.060986 12.209627 2.490664 6.279026 6.524323 8.779750 4.342179 1.774068 1.773947 0.000000 2.703005 7.105068 8.687205 2.692493 4.003667 5.007501 6.480722 2.161628 7.454218 5.191858 6.189862 7.308280 3.483973 1.090773 2.871043 6.596198 9.780256 7.868925 11.012011 2.474459 4.557606 6.422793 8.227424 4.402979 3.786869 3.799023 4.307245 0.000000 2.690780 8.362892 9.580579 3.898264 4.405456 5.637314 7.529827 2.161601 8.279887 6.207517 6.582454 7.846256 2.789134 1.093605 3.521624 8.059746 10.510568 9.416886 11.852087 3.062582 5.798001 6.519853 8.627649 4.398089 2.593754 3.150101 3.784129 1.780138 0.000000 3.385099 8.722221 10.320248 3.993258 5.275924 6.460448 8.088642 2.157347 9.052670 6.750906 7.607548 8.820399 2.809830 1.093480 4.066612 8.145291 11.395253 9.385350 12.662710 2.507018 6.092079 7.704230 9.708312 5.489195 3.162543 2.627635 3.806164 1.771115 1.774612 0.000000 6.138152 2.076449 4.539719 4.036842 4.877527 4.116170 2.696849 6.714471 4.015109 2.779360 5.058193 5.011194 8.035385 7.118240 4.822903 1.096954 5.943232 2.167736 6.600700 6.147362 2.287249 6.079418 6.011031 5.846450 8.669801 8.641903 7.993868 6.348097 7.812079 7.764951 0.000000 6.139569 2.076436 4.539839 4.035224 4.877163 4.116251 2.696882 6.704105 4.015198 2.779459 5.058327 5.011303 8.155866 6.740839 4.822339 1.096975 5.943891 2.167695 6.601516 6.314621 2.287696 6.079545 6.011156 5.847069 8.658719 8.758355 8.334986 5.807068 7.315270 7.410492 1.775040 0.000000 8.602819 4.535283 2.074769 7.844310 6.403544 5.088320 4.014684 9.923392 2.694318 5.033106 4.139058 2.805622 10.936467 10.264675 7.567069 5.944214 1.098294 6.590916 2.166582 10.044876 6.025596 4.649836 2.317804 6.637282 10.960357 11.933783 10.847681 9.668777 10.279672 11.300540 6.501284 6.254668 0.000000 8.600364 4.534027 2.074742 7.843467 6.402564 5.087089 4.013455 9.928808 2.693640 5.031652 4.138262 2.805282 10.845279 10.515082 7.565926 5.942680 1.098288 6.589514 2.166617 9.938724 6.023830 4.649302 2.318409 6.635680 10.967741 11.846860 10.586005 10.001867 10.637931 11.534697 6.252285 6.500417 1.777474 0.000000 8.592311 2.628432 4.572746 6.506362 7.117464 6.087804 3.924380 9.200092 4.796176 4.733546 6.670664 6.118730 10.635326 9.239451 7.250013 2.157235 5.835472 1.092104 5.891548 8.763555 4.572725 7.747239 6.903833 8.037770 11.147070 11.236221 10.753160 8.281418 9.798945 9.877424 3.073966 2.510834 6.325351 6.568337 0.000000 8.260420 3.328974 5.731319 6.023550 7.131270 6.339088 4.517099 8.640468 5.677019 4.939727 7.194912 6.908496 10.055591 8.742680 6.968738 2.151276 7.091261 1.093334 7.293949 8.026773 4.436774 8.259107 7.819908 8.119180 10.710736 10.530494 10.149251 7.819380 9.465474 9.238877 2.504948 2.504862 7.656345 7.654823 1.775429 0.000000 8.591326 2.628517 4.572746 6.507371 7.117764 6.087816 3.924440 9.207641 4.796208 4.733545 6.670651 6.118746 10.543402 9.517776 7.250415 2.157228 5.834927 1.092098 5.890758 8.644035 4.572531 7.747230 6.903839 8.037380 11.155684 11.145858 10.491480 8.668665 10.174518 10.145552 2.510847 3.073938 6.568986 6.323467 1.771712 1.775414 0.000000 10.810359 5.739546 3.327817 9.844924 8.597838 7.224200 5.684301 12.097389 4.517552 6.930338 6.360235 4.965763 13.122024 12.518085 9.701618 7.102088 2.153398 7.294520 1.093410 12.090126 7.833257 6.903425 4.468215 8.895043 13.234641 14.101962 12.943143 11.883319 12.627331 13.522363 7.665123 7.666136 2.504128 2.504262 6.959315 8.381286 6.958326 0.000000 10.261145 4.586368 2.627358 9.028488 8.100714 6.699025 4.808760 11.444586 3.927907 6.140176 6.105593 4.756710 12.612149 11.714734 9.057023 5.849913 2.156700 5.894257 1.092019 11.384657 6.916691 6.844927 4.601023 8.556695 12.781357 13.531852 12.544324 10.968585 11.881925 12.670602 6.581957 6.339357 2.508957 3.073003 5.403832 6.960963 5.686084 1.775628 0.000000 10.259227 4.585340 2.627471 9.027927 8.100064 6.698218 4.807910 11.449413 3.927570 6.139150 6.105139 4.756582 12.533565 11.934155 9.056216 5.848582 2.156705 5.892929 1.092018 11.291594 6.915339 6.844622 4.601346 8.555557 12.787787 13.455664 12.319655 11.262457 12.192274 12.879319 6.337214 6.581335 3.072985 2.508921 5.685610 6.959529 5.401823 1.775630 1.771343 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:3.8922,-.7517,-.1263;-2.3757,1.5978,-.0584;-3.8523,-.5435,.0436;2.5102,1.0598,-.1458;1.7061,-1.1033,-.0604;.3017,-.9427,-.0356;-1.702,.419,-.0352;5.0656,.1136,-.1364;-2.5044,-.7457,.0203;-.3145,.3174,-.0628;-.4839,-2.0894,.0189;-1.8775,-1.986,.0466;6.1883,-.7256,-.7232;5.3499,.606,1.2766;2.6761,-.1424,-.1127;-1.6332,2.8197,-.1146;-4.7136,-1.6788,.0977;-2.6389,3.9545,-.129;-6.1402,-1.1633,.1119;4.8415,.963,-.7858;.3037,1.1979,-.1055;-.0232,-3.0714,.0404;-2.4644,-2.893,.0889;2.0506,-2.0512,-.0404;6.3841,-1.5988,-.0952;7.104,-.1319,-.7842;5.9299,-1.0701,-1.7266;4.5071,1.1853,1.6559;5.533,-.2407,1.9441;6.2364,1.2462,1.278;-1.0098,2.8335,-1.0171;-.9704,2.8911,.7566;-4.5009,-2.2661,1.0011;-4.5387,-2.322,-.7751;-3.2556,3.9312,.772;-2.118,4.9149,-.1717;-3.2949,3.8739,-.9984;-6.8421,-2.0006,.1533;-6.3064,-.5241,.9815;-6.3442,-.5801,-.7885; 0.7029115 0.1488097 0.1256591 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= 1.04D-06 NBF= 930 NBsUse= 926 1.00D-06 EigRej= 7.21D-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= 1011 1004 1011 1011 1011 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 1 1 -902.104209499633 -902.133038527137 -0.028829027504 -902.162192524145 -0.029153997009 -902.162411136610 -0.000218612464 -902.162437900579 -0.000026763969 -902.162441747119 -0.000003846540 -902.162442199358 -0.000000452239 -902.162442255013 -0.000000055655 -902.162442257395 -0.000000002382 -902.162442257840 -0.000000000444 -902.162442257975 -0.000000000135 -902.162442258 11 8.980945586506e+02 -4.975322006512e+03 1.740281326253e+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. PT8087.300S 2023-01-24T03:03:24.000 -19.16132 -19.14696 -19.14662 -19.09929 -14.35417 -10.32144 -10.23479 -10.22960 -10.22550 -10.22458 -10.22144 -10.21794 -10.17254 -10.16929 -10.16780 -10.16398 -10.16351 -10.16285 -10.16104 -1.10708 -1.07091 -1.05123 -1.01721 -0.94873 -0.84842 -0.79951 -0.78056 -0.76857 -0.73976 -0.72360 -0.70008 -0.66653 -0.63904 -0.62966 -0.60276 -0.59166 -0.56838 -0.55433 -0.54465 -0.52698 -0.48987 -0.48779 -0.48451 -0.48065 -0.47959 -0.46082 -0.45406 -0.43903 -0.42880 -0.42605 -0.41180 -0.40568 -0.40159 -0.39777 -0.39403 -0.39354 -0.38627 -0.38335 -0.38141 -0.37090 -0.36794 -0.36221 -0.34561 -0.33901 -0.33500 -0.32609 -0.31752 -0.30492 -0.28559 -0.28407 -0.23699 -0.19705 -0.00468 -0.00302 -0.00041 0.00495 0.01059 0.01434 0.02410 0.02661 0.03003 0.03592 0.03705 0.03972 0.04633 0.04728 0.05307 0.05395 0.06019 0.06201 0.06425 0.06623 0.07091 0.07377 0.07585 0.07943 0.08786 0.09303 0.09708 0.09768 0.09856 0.09990 0.10498 0.10924 0.11357 0.11869 0.12196 0.13013 0.13227 0.13534 0.14138 0.14289 0.14763 0.14802 0.14974 0.15368 0.15499 0.15944 0.16301 0.16706 0.17035 0.17495 0.17792 0.17996 0.18065 0.18509 0.19220 0.19676 0.19995 0.20111 0.20437 0.20826 0.21156 0.21343 0.21434 0.21768 0.21786 0.22372 0.22607 0.22916 0.23144 0.23354 0.23783 0.23939 0.24212 0.24533 0.25053 0.25185 0.25442 0.25792 0.25913 0.26077 0.26704 0.27052 0.27433 0.27621 0.27972 0.28378 0.29124 0.29202 0.29684 0.30159 0.30462 0.31028 0.31424 0.31716 0.32073 0.32410 0.33141 0.33689 0.33772 0.33969 0.34109 0.34388 0.34581 0.35039 0.35417 0.35987 0.36112 0.36535 0.36689 0.37174 0.37880 0.38168 0.38502 0.39071 0.39452 0.39936 0.40232 0.40614 0.41093 0.41383 0.41894 0.42345 0.42605 0.43094 0.43895 0.44110 0.44894 0.45044 0.45536 0.46177 0.46418 0.47408 0.47706 0.48056 0.48958 0.49039 0.49577 0.49775 0.50480 0.50762 0.51375 0.51772 0.52314 0.52946 0.52996 0.53782 0.53920 0.54561 0.55008 0.55778 0.55926 0.56322 0.56459 0.57324 0.58110 0.58203 0.58462 0.59006 0.59258 0.59355 0.59418 0.60125 0.60280 0.61373 0.61595 0.61869 0.62353 0.63003 0.63490 0.63575 0.64185 0.64535 0.64927 0.65779 0.66136 0.66452 0.66748 0.66902 0.67152 0.67572 0.67773 0.68674 0.69115 0.69262 0.69307 0.69859 0.70171 0.70370 0.71085 0.71490 0.72526 0.72731 0.72854 0.73507 0.73744 0.73933 0.74498 0.74799 0.75396 0.75743 0.76623 0.77831 0.78232 0.79041 0.79631 0.80076 0.81174 0.81409 0.81864 0.82850 0.83060 0.84083 0.84411 0.84705 0.85730 0.86543 0.86766 0.88046 0.88261 0.88367 0.88901 0.89240 0.89874 0.90247 0.91469 0.92044 0.92552 0.93245 0.94640 0.94848 0.95546 0.95661 0.96736 0.98029 0.98181 0.98521 1.00171 1.01112 1.01466 1.01630 1.01729 1.02278 1.03056 1.03602 1.04069 1.05265 1.05718 1.06717 1.06986 1.07571 1.08218 1.08604 1.09063 1.09499 1.09730 1.10375 1.10797 1.11238 1.11535 1.11827 1.12384 1.12576 1.13198 1.13831 1.14084 1.14301 1.14673 1.15837 1.16509 1.16608 1.17192 1.18407 1.18700 1.19125 1.19688 1.21013 1.21450 1.22159 1.22479 1.22780 1.23118 1.23376 1.24233 1.24575 1.24889 1.25350 1.26549 1.26684 1.27087 1.27535 1.27820 1.28070 1.28465 1.28583 1.28967 1.29317 1.30370 1.30837 1.31129 1.31502 1.31849 1.32166 1.32765 1.33134 1.34186 1.34437 1.34729 1.35421 1.35903 1.36434 1.36763 1.37177 1.38094 1.38185 1.38681 1.39419 1.40005 1.40775 1.40963 1.41562 1.42402 1.42859 1.43521 1.44045 1.44986 1.45867 1.46036 1.46341 1.46965 1.47612 1.48404 1.49116 1.50042 1.50633 1.50739 1.51160 1.51825 1.52708 1.52862 1.53358 1.53902 1.54213 1.55135 1.55251 1.56674 1.57196 1.58549 1.59287 1.60439 1.60570 1.61309 1.63088 1.63616 1.63967 1.64840 1.65650 1.66270 1.68339 1.68937 1.70269 1.71076 1.71447 1.72926 1.73300 1.74950 1.75597 1.76264 1.76823 1.77200 1.77542 1.79205 1.80583 1.82434 1.84174 1.85210 1.86794 1.88273 1.90450 1.91550 1.92611 1.93283 1.93938 1.94926 1.96136 1.96622 1.97592 1.98337 1.99048 1.99454 2.00262 2.01484 2.02124 2.03510 2.04346 2.05005 2.05159 2.05923 2.09030 2.09196 2.10368 2.10881 2.11160 2.11606 2.12304 2.13254 2.15067 2.15725 2.16283 2.17148 2.17187 2.18484 2.19133 2.19294 2.20450 2.21268 2.23173 2.24089 2.25098 2.26205 2.27189 2.28930 2.30233 2.30943 2.32593 2.33819 2.36137 2.37945 2.40182 2.41060 2.42639 2.43627 2.45548 2.45931 2.47057 2.49738 2.51054 2.51819 2.54415 2.58905 2.61239 2.63370 2.64153 2.64494 2.65962 2.67089 2.68222 2.71678 2.72406 2.75374 2.76427 2.77472 2.77963 2.79256 2.80193 2.81455 2.82917 2.83329 2.84294 2.84545 2.85378 2.86117 2.87143 2.87827 2.88130 2.88191 2.88659 2.89066 2.89274 2.90372 2.90985 2.91098 2.92413 2.93638 2.94312 2.95521 2.95691 2.96197 2.96651 2.97379 2.97912 2.98776 2.99315 3.00583 3.01540 3.01953 3.02808 3.03913 3.04050 3.05860 3.06381 3.06916 3.07529 3.08369 3.10413 3.11217 3.12121 3.12229 3.12993 3.13739 3.14937 3.16104 3.16686 3.19169 3.19562 3.20113 3.20161 3.20415 3.21779 3.22025 3.22668 3.23591 3.24168 3.25352 3.26153 3.26979 3.28109 3.28864 3.30471 3.30839 3.31072 3.32015 3.32259 3.34040 3.35128 3.35316 3.36390 3.36796 3.37255 3.38256 3.39193 3.39677 3.42136 3.42719 3.43294 3.44941 3.46662 3.47065 3.50220 3.50400 3.50969 3.51406 3.52510 3.53775 3.53978 3.54454 3.54541 3.58024 3.58691 3.60687 3.61867 3.62754 3.63957 3.64171 3.65523 3.66315 3.68242 3.68572 3.69889 3.70516 3.71679 3.72711 3.73414 3.75176 3.76428 3.76642 3.77572 3.78448 3.79870 3.80161 3.80358 3.82532 3.85316 3.86233 3.87011 3.87662 3.89333 3.89589 3.91502 3.92287 3.92924 3.93852 3.94004 3.95530 3.96614 3.98667 4.00872 4.03255 4.04736 4.05612 4.07054 4.08155 4.08979 4.09908 4.10319 4.11364 4.13712 4.15311 4.15674 4.17650 4.19825 4.21211 4.23304 4.23548 4.24881 4.25640 4.27591 4.28088 4.28406 4.28618 4.29176 4.29259 4.30962 4.31924 4.32125 4.32714 4.32940 4.33542 4.34477 4.35620 4.35642 4.36537 4.37439 4.38547 4.38676 4.39481 4.40632 4.41365 4.43266 4.44599 4.45914 4.47389 4.48627 4.49159 4.50333 4.50564 4.51950 4.52128 4.52793 4.54016 4.54758 4.54886 4.56026 4.57320 4.57989 4.59426 4.60829 4.61075 4.62004 4.62766 4.63097 4.63822 4.64086 4.65096 4.65245 4.67813 4.68959 4.70988 4.72174 4.72611 4.73884 4.74300 4.76783 4.77257 4.85376 4.87857 4.88898 4.91345 4.94568 4.96477 4.99951 5.07480 5.11321 5.11520 5.14657 5.15657 5.20761 5.21392 5.25106 5.25723 5.31426 5.32400 5.33334 5.34800 5.35072 5.35646 5.39912 5.41115 5.41893 5.44691 5.48749 5.49469 5.50281 5.51467 5.54601 5.57003 5.59115 5.60999 5.63095 5.63434 5.66460 5.67173 5.69669 5.71456 5.73648 5.74290 5.74856 5.75250 5.76846 5.77500 5.77887 5.78544 5.79177 5.82265 5.85769 5.88658 5.89535 5.91918 5.92536 5.93126 5.98298 6.01510 6.02074 6.02131 6.02916 6.13169 6.17867 6.28983 6.32488 6.34559 6.36658 6.42732 6.50314 6.53201 6.58825 6.74337 6.75708 6.81693 6.97897 7.05717 7.11520 7.13945 7.15533 7.16558 7.18592 7.19799 7.20474 7.22687 7.22755 7.23945 7.25228 7.26415 7.29179 7.30103 7.30623 7.34277 7.39218 7.39766 7.40449 7.43340 7.43445 7.44379 7.45097 7.46345 7.47952 7.48507 7.49752 7.52594 7.52708 7.59008 7.59205 7.63110 7.67641 7.69094 7.69319 7.71593 7.76172 7.78027 7.78516 7.86442 7.89800 7.90658 7.92117 7.93664 7.95333 7.96580 7.98449 8.02680 8.06364 8.10513 8.11780 8.16670 8.17969 8.19382 8.22541 8.23831 8.24756 8.28410 8.31913 8.32874 8.35700 8.35910 8.39041 8.41519 8.47655 8.51508 8.54760 8.56625 8.62507 8.81332 9.39733 10.34303 10.62267 10.83537 11.25825 11.42033 14.41438 14.43037 14.43484 14.47632 14.47929 14.50078 14.52952 14.53589 14.57547 14.59417 14.59450 14.70130 14.84069 14.95904 15.01881 15.11030 15.12461 15.15381 15.20936 15.22224 24.19595 24.23334 24.28253 24.28653 24.40959 24.50008 24.51468 24.53179 24.96107 25.00521 25.20187 25.37526 25.42790 25.79276 36.15238 50.25147 50.25801 50.32130 50.52211 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 -0.562101 -0.675025 -0.667394 -0.704619 -0.959279 0.584295 0.470697 0.171752 0.558016 -0.440752 -0.565395 -0.017229 -0.345882 -0.441969 1.119231 0.120930 0.075035 -0.520865 -0.488315 0.163607 0.203692 0.118731 0.132882 0.243921 0.150537 0.152971 0.134296 0.163950 0.159351 0.156401 0.163671 0.163705 0.156971 0.157006 0.144615 0.145213 0.144657 0.144494 0.144066 0.144135 -0.00000 0.8310 -1.7315 0.1065 1.9235 -98.0293 -104.7847 -116.9890 2.5523 -0.2838 -0.2972 8.5717 1.8163 -10.3880 2.5523 -0.2838 -0.2972 49.9443 5.6394 -2.4013 -21.1597 -29.0089 -0.5296 3.4644 7.0025 0.3038 1.2883 -8398.4533 -1910.2548 -283.9077 216.2854 -28.4548 -38.1841 -6.1925 -10.1571 -0.7252 -1807.3776 -1570.8202 -393.7909 -8.0898 1.6109 -13.6379 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENLABRADA APULGAR 2023-01-24T00:00:00.000 0 Single Point diethofencarb CONF19 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-902.1624423 RMSD=5.634e-09 Dipole=-0.3162219,-0.6874862,-0.0074659 Quadrupole=6.43093,1.288282,-7.7192119,-1.8234316,0.0903578,-0.3194993 PG=C01 [X(C14H21N1O4)] 0 -3.8861109118 -0.7857518682 0.1140006746 0 2.346790367 1.6531028609 -0.0036888742 0 3.8560646796 -0.4674094548 0.0359032319 0 -2.5314283455 1.0451512708 0.0489606531 0 -1.694339054 -1.1066158946 0.0973820728 0 -0.292247971 -0.9258163817 0.0822357415 0 1.6909309618 0.4645954366 0.0311261644 0 -5.072124951 0.0603587035 0.0591839963 0 2.5111381603 -0.6888595828 0.05264722 0 0.3048730266 0.3431947733 0.0459726448 0 0.5108915152 -2.0615143029 0.1035078697 0 1.9030669887 -1.9381918001 0.0885927368 0 -6.1906515313 -0.7615462312 0.6777268618 0 -5.3436151491 0.4674863164 -1.3831404976 0 -2.6791033996 -0.1594070132 0.081943585 0 1.5856800427 2.8645518365 -0.026955744 0 4.7347713634 -1.5903952027 0.0579283562 0 2.5742008263 4.013821452 -0.0636288784 0 6.1535854964 -1.0544428796 0.0335578852 0 -4.8698231009 0.9485597967 0.6621839236 0 -0.3267866629 1.2149643946 0.0303430349 0 0.0650158343 -3.0501003272 0.1316207046 0 2.5037992731 -2.8369438788 0.1056853365 0 -2.0245806413 -2.0593156446 0.1266193798 0 -6.3645353928 -1.6718890731 0.0977733509 0 -7.1157233025 -0.1796886393 0.6925794883 0 -5.9414462908 -1.0446623188 1.7024227617 0 -4.5041349139 1.0373778346 -1.7834924874 0 -5.5047259105 -0.4183491312 -2.0038749261 0 -6.2392955161 1.0927796033 -1.4327829529 0 0.9493905801 2.9197833064 0.8648929416 0 0.9343369286 2.876206332 -0.9095484967 0 4.5435590038 -2.2311546814 -0.8133441321 0 4.5568987183 -2.1858242566 0.9635012512 0 3.2039609272 3.9491280498 -0.9535210534 0 2.0387062254 4.9668513173 -0.0825620426 0 3.2189397 3.9927524623 0.8175900116 0 6.8683524705 -1.8817338075 0.0491502821 0 6.3227675633 -0.4630436447 -0.8687330751 0 6.3361990878 -0.4180596307 0.9019880614