Gaussian 16 GINC-CIBELES2-315 APULGAR Optimization mandestrobin CONF43 gas EM64L-G16RevC.01 7-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 84 84 644 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C19H23NO3)] C1[X(C19H23NO3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 290.2081999999998 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1352,-.771,-.1505;2.1886,.3623,2.1371;2.0009,2.0561,-.9515;3.3802,2.2671,.823;1.9466,-.7409,-.0071;1.0363,-1.1861,-.9677;1.7012,.5019,.8294;-.2597,-.4719,-1.2228;3.1345,-1.4371,.1809;1.3339,-2.3273,-1.7028;-2.3725,-.2272,-.1454;2.3737,1.6942,.1464;-3.1893,-.6058,.9311;3.4218,-2.571,-.5623;2.5166,-3.0218,-1.5081;-2.8395,.6483,-1.1149;-4.1309,1.1726,-1.0431;-4.4664,-.078,.9837;-4.9407,.8008,.0159;-2.6802,-1.5498,1.978;-4.6113,2.118,-2.1054;1.4031,-.479,2.9452;4.0899,3.4067,.2989;.6287,.7311,.8591;-.0951,.6061,-1.3119;-.6902,-.8148,-2.1711;3.8449,-1.0923,.9211;.6232,-2.6776,-2.4416;4.3528,-3.0989,-.4027;2.7289,-3.9072,-2.0923;-2.2084,.9448,-1.9434;-5.1132,-.3605,1.8059;-5.9471,1.1927,.0925;-1.8147,-1.1422,2.5038;-2.367,-2.5026,1.5493;-3.4509,-1.7543,2.72;3.5654,1.9469,1.757;-3.9651,2.9938,-2.1814;-4.6236,1.6408,-3.0868;-5.6209,2.4705,-1.8995;1.3435,-1.4975,2.5497;1.8661,-.5131,3.93;.3821,-.0947,3.0524;4.9404,3.6176,.9431;4.4586,3.2067,-.7059;3.4601,4.297,.2548; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3615689/Gau-13827.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3615689/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/gas/CONF4 #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 mandestrobin CONF43 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 41 42 43 44 45 46 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 8 11 7 22 12 12 23 37 6 7 9 8 10 12 24 25 26 14 27 15 28 13 16 18 20 15 29 30 17 31 19 21 19 32 33 34 35 36 38 39 40 41 42 43 44 45 46 1.4162 1.3515 1.4025 1.4064 1.2146 1.3413 1.4412 1.0046 1.3963 1.518 1.3896 1.5016 1.3897 1.5298 1.0972 1.0941 1.0964 1.3858 1.0824 1.3854 1.0833 1.4033 1.3873 1.3829 1.4988 1.3846 1.0821 1.0818 1.3956 1.0829 1.384 1.501 1.3906 1.0837 1.0827 1.0917 1.0907 1.0892 1.091 1.0913 1.0891 1.0942 1.0888 1.0962 1.0875 1.0888 1.0915 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 8 7 12 12 23 6 6 7 5 5 8 2 2 2 5 5 12 1 1 1 6 6 25 5 5 14 6 6 15 1 1 13 3 3 4 11 11 18 9 9 15 10 10 14 11 11 17 16 16 19 13 13 19 17 17 18 13 13 13 34 34 35 17 17 17 38 38 39 2 2 2 41 41 42 4 4 4 44 44 45 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 11 22 23 37 37 7 9 9 8 10 10 5 12 24 12 24 24 6 25 26 25 26 26 14 27 27 15 28 28 13 16 16 4 7 7 18 20 20 15 29 29 14 30 30 17 31 31 19 21 21 19 32 32 18 33 33 34 35 36 35 36 36 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.9371 113.6534 121.5925 118.116 119.9502 122.3281 119.3787 118.2813 121.8654 119.0846 119.0488 112.0967 109.9442 109.5883 108.7201 110.1153 106.2011 107.7253 111.2673 110.2532 110.6414 109.6964 107.2663 120.973 119.5998 119.4268 121.3482 119.0628 119.589 115.2916 124.0156 120.6927 123.9894 120.0569 115.9453 117.6279 120.5353 121.8368 119.8146 119.8975 120.2878 119.3967 120.1299 120.4733 120.8393 120.7472 118.4128 118.6762 119.7581 121.5657 121.986 118.7245 119.2895 120.1776 120.0518 119.7706 111.7455 111.9091 110.7159 106.7312 107.6366 107.8807 111.4289 111.3848 111.5151 107.1648 107.6004 107.5226 112.3075 107.5146 111.5104 108.7262 108.1129 108.5773 108.8501 110.9157 112.0596 108.5113 108.4835 107.9308 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 11 11 11 8 8 22 22 22 7 7 7 23 23 37 37 12 12 12 37 37 37 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 5 10 10 10 5 5 8 8 2 2 5 5 24 24 5 5 27 27 6 6 28 28 1 1 16 16 1 1 13 13 11 11 20 20 11 11 11 18 18 18 9 9 29 29 11 11 31 31 16 16 21 21 16 16 16 19 19 19 13 13 32 32 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 8 8 8 11 11 7 7 7 22 22 22 12 12 12 12 23 23 23 23 23 23 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 20 20 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 19 19 19 19 6 25 26 13 16 5 12 24 41 42 43 3 7 3 7 44 45 46 44 45 46 8 10 8 10 2 12 24 2 12 24 14 27 14 27 1 25 26 1 25 26 15 28 15 28 3 4 3 4 3 4 15 29 15 29 14 30 14 30 18 20 18 20 17 31 17 31 19 32 19 32 34 35 36 34 35 36 10 30 10 30 19 21 19 21 18 33 18 33 38 39 40 38 39 40 17 33 17 33 179.3017 57.8661 -61.0227 178.1835 -1.9134 -74.0119 164.9365 48.5661 60.6285 -179.8098 -60.8983 1.6844 -179.3737 174.9703 -6.0878 -172.484 -53.1679 67.5287 14.351 133.6671 -105.6364 -0.8994 179.5151 -179.6261 0.7883 144.2119 -94.033 21.9334 -37.048 84.707 -159.3265 -0.5553 179.6934 -179.3336 0.9151 -74.859 46.9658 165.1127 104.7266 -133.4486 -15.3016 -0.5148 179.4399 179.8878 -0.1574 -173.4051 7.6085 63.5368 -115.4496 -54.9266 126.087 0.0272 179.9051 179.7789 -0.3432 -0.011 -179.9172 -179.9655 0.1283 -179.9628 0.0239 0.1305 -179.8827 -179.9045 -0.1961 -0.0063 179.7021 -0.1791 179.8409 179.8344 -0.1456 61.5615 -58.0741 -178.466 -118.4524 121.9121 1.5201 0.2576 -179.8365 -179.6198 0.2861 -0.0744 179.998 -179.7894 0.283 0.0282 -179.8901 179.9544 0.0362 -57.7415 61.8735 -177.9986 122.333 -118.052 2.0759 0.1019 -179.9796 -179.9181 0.0004 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 667 A 644 A 1012 667 1938.8509881162 46 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= 644 RedAO= T EigKep= 1.09D-06 NBF= 644 NBsUse= 639 1.00D-06 EigRej= 8.51D-07 NBFU= 639 Berny optimization. local minimum Step number 22 out of a maximum of 236 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00019 0.00122 0.00300 0.00408 0.00616 0.00753 0.00790 0.01138 0.01457 0.01540 0.01569 0.01611 0.01664 0.01970 0.02118 0.02169 0.02190 0.02221 0.02233 0.02251 0.02252 0.02254 0.02265 0.02275 0.02277 0.02282 0.02285 0.02455 0.02496 0.03245 0.03596 0.06780 0.06972 0.07131 0.07152 0.07153 0.07221 0.07270 0.07508 0.07681 0.07935 0.08527 0.10238 0.10665 0.11396 0.13900 0.14529 0.15842 0.15944 0.15957 0.15972 0.15996 0.15998 0.16000 0.16000 0.16000 0.16000 0.16000 0.16001 0.16005 0.16008 0.16032 0.16040 0.16093 0.16295 0.18445 0.20084 0.21498 0.22005 0.22351 0.22610 0.22715 0.23190 0.23576 0.24425 0.24576 0.24879 0.24900 0.25004 0.25208 0.26887 0.27054 0.28356 0.31845 0.32177 0.32400 0.32713 0.33124 0.33814 0.34079 0.34154 0.34295 0.34375 0.34498 0.34675 0.34704 0.34741 0.34894 0.34917 0.34945 0.35043 0.35238 0.35562 0.35605 0.35614 0.35691 0.35755 0.35792 0.35837 0.35868 0.36548 0.38256 0.39171 0.40402 0.42799 0.43315 0.43759 0.44304 0.45758 0.46516 0.46930 0.47007 0.47533 0.47742 0.48031 0.48170 0.48709 0.51440 0.52905 0.57537 0.58414 0.97819 -5.95264024e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.71947 2.58779 2.69282 2.69104 2.31324 2.55172 2.74712 1.90803 2.65469 2.88673 2.63660 2.84748 2.63781 2.91113 2.06753 2.06551 2.06977 2.63321 2.04758 2.63327 2.05040 2.66361 2.63275 2.62648 2.84544 2.62998 2.04896 2.04856 2.65055 2.04551 2.62996 2.85322 2.64198 2.05144 2.04960 2.06730 2.06726 2.06307 2.06818 2.06885 2.06340 2.07021 2.05971 2.07290 2.06210 2.05904 2.06929 2.07584 1.98339 2.13465 2.03647 2.10332 2.12515 2.08583 2.07196 2.11670 2.07817 2.08832 1.95843 1.90899 1.90824 1.91583 1.91710 1.85219 1.87641 1.92664 1.91049 1.92223 1.92997 1.89821 2.11003 2.07457 2.09856 2.11586 2.07807 2.08925 2.00477 2.16668 2.11173 2.17369 2.09502 2.01434 2.05153 2.09311 2.13853 2.09060 2.09265 2.09993 2.08586 2.09554 2.10178 2.10580 2.10264 2.07473 2.07065 2.08895 2.12358 2.12662 2.07277 2.08379 2.10002 2.09316 2.09001 1.94141 1.93876 1.93621 1.85553 1.89321 1.89609 1.93972 1.93944 1.94406 1.87154 1.88391 1.88220 1.94335 1.86402 1.93328 1.91081 1.90266 1.90922 1.91160 1.89922 1.94973 1.90913 1.90357 1.89018 3.04785 0.95073 -1.13816 3.12263 -0.02128 -1.32899 2.82377 0.80252 1.03061 3.11581 -1.08975 0.04065 -3.11819 3.04104 -0.11780 -2.61231 -0.52609 1.55992 0.67576 2.76198 -1.43519 -0.02062 3.12365 -3.13827 0.00599 2.60406 -1.55260 0.47759 -0.56129 1.56524 -2.68775 -0.00257 -3.13683 -3.12096 0.02797 -1.23125 0.86866 2.96714 1.90766 -2.27562 -0.17714 -0.00743 3.13197 3.13679 -0.00699 -3.01027 0.14773 1.11712 -2.00807 -0.95359 2.20442 0.00041 3.14114 3.13456 -0.00789 0.00530 -3.14035 -3.13409 0.00344 3.13364 -0.01314 -0.00572 3.13068 -3.13295 0.00220 0.00619 3.14134 0.00154 3.14147 -3.13472 0.00522 1.04209 -1.02115 -3.13205 -2.10496 2.11499 0.00408 -0.00171 -3.13923 3.14074 0.00323 -0.00227 3.14045 -3.13752 0.00520 -0.00188 3.14116 3.13855 -0.00159 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-0.00004 -0.00004 0.00007 0.00007 -0.00037 -0.00033 -0.00034 -0.00048 -0.00045 -0.00046 -0.00003 -0.00005 -0.00001 -0.00003 0.00002 0.00006 0.00006 -0.00000 0.00004 0.00004 0.00003 0.00001 0.00004 0.00003 -0.00002 -0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00008 0.00008 0.00007 0.00007 0.00008 0.00007 -0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00003 -0.00004 -0.00002 -0.00003 0.00003 0.00004 0.00002 0.00004 0.00001 -0.00000 0.00002 0.00001 0.00008 0.00008 0.00008 0.00007 0.00007 0.00007 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 2.71949 2.58777 2.69281 2.69103 2.31324 2.55171 2.74712 1.90802 2.65470 2.88672 2.63659 2.84748 2.63781 2.91117 2.06754 2.06551 2.06977 2.63321 2.04758 2.63328 2.05040 2.66361 2.63275 2.62648 2.84544 2.62998 2.04896 2.04856 2.65055 2.04551 2.62996 2.85321 2.64198 2.05144 2.04960 2.06730 2.06726 2.06307 2.06818 2.06886 2.06340 2.07021 2.05971 2.07290 2.06210 2.05905 2.06929 2.07582 1.98341 2.13462 2.03650 2.10334 2.12517 2.08583 2.07195 2.11670 2.07817 2.08831 1.95841 1.90903 1.90822 1.91583 1.91709 1.85220 1.87642 1.92664 1.91047 1.92223 1.92998 1.89821 2.11003 2.07458 2.09855 2.11586 2.07807 2.08925 2.00478 2.16668 2.11172 2.17364 2.09503 2.01438 2.05154 2.09311 2.13852 2.09060 2.09264 2.09994 2.08586 2.09553 2.10178 2.10581 2.10264 2.07472 2.07065 2.08895 2.12359 2.12662 2.07277 2.08379 2.10002 2.09316 2.09001 1.94142 1.93876 1.93621 1.85552 1.89320 1.89609 1.93973 1.93944 1.94407 1.87154 1.88391 1.88220 1.94334 1.86402 1.93329 1.91082 1.90265 1.90921 1.91161 1.89928 1.94971 1.90912 1.90355 1.89015 3.04764 0.95051 -1.13836 3.12269 -0.02122 -1.32896 2.82377 0.80252 1.03108 3.11630 -1.08927 0.04060 -3.11823 3.04111 -0.11773 -2.61267 -0.52642 1.55958 0.67528 2.76153 -1.43565 -0.02065 3.12360 -3.13829 0.00596 2.60407 -1.55254 0.47765 -0.56129 1.56528 -2.68771 -0.00255 -3.13682 -3.12091 0.02800 -1.23127 0.86865 2.96714 1.90766 -2.27561 -0.17712 -0.00741 3.13198 3.13679 -0.00700 -3.01019 0.14781 1.11719 -2.00800 -0.95351 2.20449 0.00040 3.14114 3.13457 -0.00788 0.00530 -3.14035 -3.13408 0.00346 3.13362 -0.01318 -0.00574 3.13065 -3.13293 0.00224 0.00621 3.14138 0.00154 3.14147 -3.13470 0.00523 1.04218 -1.02107 -3.13197 -2.10489 2.11505 0.00415 -0.00172 -3.13924 3.14073 0.00321 -0.00228 3.14045 -3.13755 0.00518 -0.00189 3.14115 3.13854 -0.00160 -1.00515 1.07754 -3.10658 2.13761 -2.06288 0.03619 0.00225 -3.14079 -3.13766 0.00248 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.001118 0.000272 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.638690e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 8 11 7 22 12 12 23 37 6 7 9 8 10 12 24 25 26 14 27 15 28 13 16 18 20 15 29 30 17 31 19 21 19 32 33 34 35 36 38 39 40 41 42 43 44 45 46 1.4391 1.3694 1.425 1.424 1.2241 1.3503 1.4537 1.0097 1.4048 1.5276 1.3952 1.5068 1.3959 1.5405 1.0941 1.093 1.0953 1.3934 1.0835 1.3935 1.085 1.4095 1.3932 1.3899 1.5057 1.3917 1.0843 1.0841 1.4026 1.0824 1.3917 1.5099 1.3981 1.0856 1.0846 1.094 1.0939 1.0917 1.0944 1.0948 1.0919 1.0955 1.09 1.0969 1.0912 1.0896 1.095 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 8 7 12 12 23 6 6 7 5 5 8 2 2 2 5 5 12 1 1 1 6 6 25 5 5 14 6 6 15 1 1 13 3 3 4 11 11 18 9 9 15 10 10 14 11 11 17 16 16 19 13 13 19 17 17 18 13 13 13 34 34 35 17 17 17 38 38 39 2 2 2 41 41 42 4 4 4 44 44 45 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 11 22 23 37 37 7 9 9 8 10 10 5 12 24 12 24 24 6 25 26 25 26 26 14 27 27 15 28 28 13 16 16 4 7 7 18 20 20 15 29 29 14 30 30 17 31 31 19 21 21 19 32 32 18 33 33 34 35 36 35 36 36 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.9369 113.64 122.3064 116.681 120.5115 121.7623 119.5091 118.7148 121.2777 119.0703 119.6518 112.2097 109.3773 109.3343 109.769 109.8418 106.1229 107.5105 110.3881 109.4632 110.1357 110.579 108.7592 120.8956 118.8642 120.2388 121.2297 119.0648 119.7054 114.8647 124.1419 120.9932 124.5432 120.036 115.4134 117.5443 119.9264 122.5286 119.7828 119.8999 120.3173 119.5112 120.0655 120.4229 120.6536 120.4722 118.8732 118.6393 119.6882 121.6725 121.8464 118.7611 119.3924 120.3222 119.9293 119.7485 111.2345 111.0827 110.9366 106.3139 108.4729 108.6381 111.1377 111.1217 111.3866 107.2314 107.9401 107.8422 111.3455 106.8002 110.7688 109.4814 109.0143 109.3901 109.5265 108.8176 111.7113 109.3848 109.0664 108.2992 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 11 11 11 8 8 22 22 22 7 7 7 23 23 37 37 12 12 12 37 37 37 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 5 10 10 10 5 5 8 8 2 2 5 5 24 24 5 5 27 27 6 6 28 28 1 1 16 16 1 1 13 13 11 11 20 20 11 11 11 18 18 18 9 9 29 29 11 11 31 31 16 16 21 21 16 16 16 19 19 19 13 13 32 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 8 8 8 11 11 7 7 7 22 22 22 12 12 12 12 23 23 23 23 23 23 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 20 20 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 19 19 19 6 25 26 13 16 5 12 24 41 42 43 3 7 3 7 44 45 46 44 45 46 8 10 8 10 2 12 24 2 12 24 14 27 14 27 1 25 26 1 25 26 15 28 15 28 3 4 3 4 3 4 15 29 15 29 14 30 14 30 18 20 18 20 17 31 17 31 19 32 19 32 34 35 36 34 35 36 10 30 10 30 19 21 19 21 18 33 18 33 38 39 40 38 39 40 17 33 17 174.6287 54.4728 -65.2116 178.9136 -1.219 -76.1458 161.7899 45.9809 59.0497 178.523 -62.4381 2.329 -178.6592 174.2389 -6.7493 -149.6742 -30.1428 89.377 38.7184 158.2499 -82.2304 -1.1813 178.9718 -179.8097 0.3434 149.2016 -88.9574 27.3641 -32.1595 89.6816 -153.997 -0.1474 -179.7269 -178.8177 1.6028 -70.5453 49.7704 170.0047 109.3008 -130.3835 -10.1492 -0.4259 179.4489 179.7246 -0.4006 -172.476 8.4642 64.006 -115.0538 -54.6364 126.3038 0.0232 179.9739 179.5969 -0.4523 0.3037 -179.929 -179.5703 0.197 179.5444 -0.7531 -0.3276 179.3749 -179.5051 0.1259 0.3546 179.9856 0.0882 179.9932 -179.6061 0.299 59.7076 -58.5073 -179.4532 -120.6052 121.1798 0.234 -0.0981 -179.8645 179.9514 0.185 -0.1302 179.9347 -179.7669 0.2979 -0.108 179.975 179.8258 -0.0912 -57.5903 61.7391 -177.9932 122.4766 -118.194 2.0737 0.1287 -179.9542 -179.7758 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0467346398 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 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4.566602 2.596706 2.747557 4.544406 4.033882 4.792301 3.986522 2.885636 4.222097 5.043689 5.131013 4.663082 5.002304 5.651026 6.809161 3.667821 1.778855 0.000000 5.064098 2.479459 4.245796 3.519912 2.140159 3.395390 2.681041 4.675871 1.083534 3.853763 6.308094 3.359916 6.959451 2.153235 3.393474 7.149880 8.449485 8.268054 8.935605 6.517274 9.481592 3.167365 4.726972 3.676633 4.841152 5.523141 0.000000 3.558316 5.777426 5.120611 6.529726 3.394798 2.144124 4.703400 2.692776 3.855289 1.085024 4.652997 5.362876 5.671950 3.388956 2.148835 5.133207 6.458420 6.867387 7.212767 5.769739 7.285545 6.005642 7.529160 4.767042 3.540044 2.321755 4.938753 0.000000 5.993580 4.821605 5.831818 5.702997 3.404689 3.887043 4.665583 5.393665 2.150246 3.392610 7.359492 5.319766 8.091050 1.084264 2.153132 8.187515 9.570327 9.466992 10.134332 7.596141 10.569001 5.190290 6.722857 5.492325 5.867699 5.855834 2.479612 4.289541 0.000000 5.419829 6.079750 6.175899 6.911286 3.885185 3.409056 5.412039 4.661474 3.395453 2.151858 6.708897 6.091305 7.566517 2.154068 1.084050 7.385340 8.753197 8.883575 9.416119 7.283812 9.650660 6.328303 7.906019 5.899002 5.379176 4.651820 4.294803 2.474245 2.487991 0.000000 2.718089 5.993189 4.166133 6.150503 4.869614 4.028682 4.729712 2.538133 6.225675 4.902953 2.154570 4.872662 3.420910 6.820756 6.257019 1.082438 2.145978 3.852346 3.380256 4.677894 2.697738 6.302273 6.856543 3.945356 2.208314 2.415964 6.971725 4.737093 7.902728 7.018817 0.000000 4.475299 7.196963 7.655738 8.619998 7.240627 6.837298 6.749756 5.768008 8.429331 7.736117 3.379402 7.635889 2.135922 9.172129 8.862076 3.855469 3.397875 1.085573 2.150079 2.740379 4.682749 6.541707 9.675903 5.693247 5.993364 6.029891 8.911885 7.717464 10.138539 9.630811 4.937885 0.000000 5.231260 8.280217 7.665326 9.039507 8.075939 7.496582 7.530844 6.117490 9.418477 8.423032 3.864585 7.997055 3.410427 10.167182 9.720506 3.391129 2.149293 2.153090 1.084603 4.691826 2.747377 8.004505 9.817504 6.448864 6.042611 6.156086 9.981882 8.252714 11.217068 10.483679 4.281390 2.469042 0.000000 2.716252 4.158910 5.798433 6.214436 4.402545 4.429683 4.026341 4.061397 5.334498 5.375610 2.839409 5.343365 2.158065 6.147387 6.167612 4.161766 4.842067 3.263220 4.468621 1.093969 6.323694 3.242947 7.541722 3.234425 4.508222 4.773546 5.686201 5.761126 7.000810 7.030304 4.911598 3.503600 5.359249 0.000000 2.709086 5.406332 6.606269 7.394611 4.900091 4.469520 5.018288 4.040408 5.781918 5.042543 2.829155 6.349175 2.156161 6.239029 5.910269 4.148254 4.832529 3.264682 4.465606 1.093947 6.312081 4.554579 8.720983 4.287805 4.795641 4.390125 6.373071 5.139164 7.104813 6.580679 4.896350 3.510370 5.358416 1.750948 0.000000 3.816410 5.920112 7.327451 7.911448 6.054377 5.847950 5.754825 5.254260 6.993550 6.634938 3.431917 7.002225 2.152662 7.666222 7.506580 4.590815 4.849843 2.647599 4.043447 1.091728 6.339395 4.937515 9.189414 4.883868 5.757026 5.710738 7.405086 6.797757 8.513585 8.252876 5.546726 2.391933 4.713749 1.773553 1.775376 0.000000 5.633872 2.095049 3.143193 1.009685 3.598443 4.843246 2.516335 5.358045 3.801820 5.932958 6.395342 2.016726 7.023008 5.128919 6.061588 6.900713 7.929143 8.015090 8.429380 6.962602 8.742532 3.431989 2.150158 3.281802 4.885735 6.379791 3.236979 6.892733 5.616087 7.085057 6.731300 8.662694 9.327681 6.025446 7.315493 7.748283 0.000000 5.157034 7.860124 5.773926 7.607019 7.278893 6.649433 6.750596 5.195944 8.659176 7.600518 4.142562 6.562778 4.842837 9.403780 8.933830 2.819453 2.160840 4.461081 3.269242 6.320475 1.094434 8.198700 7.975188 5.883706 4.614395 5.119518 9.260686 7.428870 10.475216 9.711448 2.723543 5.360362 3.528319 6.628583 6.839187 6.883429 8.235814 0.000000 5.190152 8.622441 6.652968 8.652469 7.641878 6.732353 7.431589 5.238534 8.993029 7.426510 4.162114 7.462140 4.841673 9.517631 8.814319 2.846810 2.160911 4.442614 3.245389 6.316569 1.094790 8.824896 9.158312 6.563127 4.963338 4.830014 9.746087 7.016934 10.598039 9.447528 2.776268 5.332313 3.489104 6.858995 6.611907 6.867169 9.268784 1.762449 0.000000 5.839931 8.926109 7.305556 9.040540 8.405364 7.698738 7.914265 6.200922 9.796009 8.578365 4.589740 7.971387 4.859467 10.495451 9.947353 3.430566 2.162012 4.038926 2.644391 6.345593 1.091906 9.017472 9.534175 6.936429 5.855572 6.038012 10.427069 8.304698 11.577720 10.676682 3.758814 4.714258 2.401673 6.881849 6.881933 6.673724 9.564469 1.768115 1.767304 0.000000 3.816694 2.088947 5.057617 4.629467 2.774669 3.647209 2.665953 4.338548 2.966986 4.450946 4.818009 4.144748 4.912264 3.928841 4.580854 6.018453 7.108005 6.182032 7.165126 4.062244 8.425926 1.095505 6.081421 2.849463 4.738291 5.284548 2.933556 5.316697 4.521178 5.508211 6.297357 6.579284 8.149870 3.109055 4.052931 4.756454 4.155437 8.442133 8.858650 9.199890 0.000000 5.165650 2.028084 5.549938 4.436327 3.984071 5.109151 3.294600 5.695191 4.047070 6.043090 5.944429 4.431933 5.900526 5.190368 6.089215 7.045393 7.988441 6.985939 7.949785 5.084950 9.257433 1.089952 5.783494 3.554639 5.830844 6.732279 3.549031 6.967650 5.604786 7.036827 7.360074 7.264775 8.840560 4.003377 5.361187 5.566523 3.664200 9.152753 9.843819 9.947270 1.784533 0.000000 3.725669 2.083015 4.835353 4.391638 3.572437 4.360447 2.683730 4.509554 4.224694 5.491281 4.285615 3.951714 4.176476 5.393287 5.940875 5.388025 6.249630 5.224182 6.166687 3.527756 7.553289 1.096929 5.761360 2.374319 4.628209 5.533283 4.136196 6.253854 6.094755 6.943887 5.822871 5.557055 7.057446 2.444379 3.999632 4.087153 3.930595 7.515878 8.172809 8.207338 1.785055 1.784691 0.000000 7.437013 4.467400 3.797239 2.089132 5.299528 6.350761 4.501579 6.816858 5.366412 7.280673 8.128289 3.292226 8.961871 6.447908 7.331292 8.310778 9.288368 9.853587 10.009563 9.134225 9.783601 5.841953 1.091218 5.244590 6.120868 7.678449 4.847884 8.167233 6.795002 8.242928 7.892596 10.600165 10.851157 8.276066 9.480993 9.967876 2.419149 9.066388 10.237244 10.620792 6.490680 6.034482 6.313710 0.000000 6.549277 4.618770 2.510770 2.079025 4.763722 5.491736 4.093584 5.728121 5.149530 6.427203 7.158766 2.591396 8.179086 6.142141 6.720622 7.118791 8.100074 9.021382 8.994954 8.593633 8.438010 6.021769 1.089599 4.677631 4.898925 6.454534 4.990455 7.163747 6.692487 7.622762 6.545806 9.883382 9.836676 7.890090 8.906722 9.509011 2.976430 7.681332 8.790455 9.324082 6.549179 6.510142 6.345960 1.779680 0.000000 6.879482 4.501158 3.258220 2.118984 5.446331 6.321661 4.330337 6.390241 5.939081 7.460549 7.294703 2.995170 8.092131 7.143611 7.828724 7.301294 8.095616 8.793486 8.802422 8.474678 8.480040 5.792509 1.095019 4.728153 5.527168 7.250433 5.606755 8.236957 7.708782 8.818795 6.934167 9.539319 9.549919 7.694953 8.978553 9.256042 2.678810 7.693678 9.033148 9.231144 6.568107 6.120497 5.954054 1.780586 1.770742 0.000000 C19H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0616,-.9894,-.1068;2.2513,.5724,1.9187;1.4521,2.0602,-1.2115;2.9643,2.5736,.4152;1.9819,-.6965,-.1614;1.0882,-1.2753,-1.0778;1.6135,.5477,.6447;-.2916,-.7082,-1.2896;3.2523,-1.2495,.0025;1.4913,-2.3994,-1.8006;-2.3273,-.477,-.0028;1.9991,1.8131,-.1446;-3.0123,-.8251,1.1788;3.6449,-2.3694,-.7279;2.7617,-2.9476,-1.6349;-2.9252,.3315,-.967;-4.2245,.8256,-.7802;-4.2989,-.3267,1.3464;-4.9047,.4894,.3864;-2.3484,-1.7121,2.1985;-4.851,1.7013,-1.8387;1.6618,-.3085,2.8697;3.4228,3.8146,-.1873;.529,.5937,.7817;-.2334,.3701,-1.4587;-.7709,-1.1753,-2.1567;3.9316,-.7974,.7154;.7978,-2.8518,-2.5018;4.6362,-2.7857,-.588;3.0555,-3.8203,-2.2069;-2.3912,.5939,-1.8713;-4.8446,-.5826,2.2493;-5.9103,.8602,.5526;-1.4229,-1.2634,2.5713;-2.0685,-2.6745,1.7602;-3.0106,-1.8946,3.047;3.2704,2.3091,1.3402;-4.2391,2.5884,-2.03;-4.9491,1.1643,-2.7877;-5.846,2.0372,-1.5399;1.6846,-1.3463,2.5196;2.2467,-.2208,3.7853;.6225,-.0225,3.0727;4.4724,3.976,.0639;3.3172,3.7401,-1.2692;2.8365,4.673,.157; 0.3465671 0.1607946 0.1446287 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= 667 667 667 667 667 MxSgAt= 46 MxSgA2= 46. 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= 644 RedAO= T EigKep= 1.19D-06 NBF= 644 NBsUse= 639 1.00D-06 EigRej= 9.36D-07 NBFU= 639 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= 666 665 666 666 666 MxSgAt= 46 MxSgA2= 46. 1 7.26534580e-01 -1.49673126e-01 7.41581296e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005351410 -0.006038214 0.007594724 0.008190052 0.004199769 0.007330158 -0.005386592 0.004593792 -0.014015748 0.003363579 0.000389501 0.004294041 -0.000559681 -0.000137928 0.000899399 -0.001847038 0.001368660 -0.001357311 -0.006834749 0.001363709 -0.007938494 0.005721181 0.002998142 -0.009843789 0.004418966 0.000546841 0.003143130 -0.003421336 -0.002113150 -0.003932675 -0.006505024 0.002743006 0.000581569 -0.001119592 -0.003710106 0.006579896 0.000289225 -0.001928862 0.002564006 0.004696315 -0.002595813 0.000902846 0.000956346 -0.004315760 -0.003103477 0.003006326 0.002313944 -0.005382915 -0.000726123 0.001705586 -0.001838164 -0.003616556 -0.000802957 0.003810471 -0.004913875 0.001403045 0.000882701 0.000370478 -0.002055042 0.003156658 -0.001801889 0.002331300 -0.002186429 -0.005653481 -0.006351267 0.008650857 0.005275636 0.006239490 -0.001467999 0.000848189 -0.000205568 -0.000260895 0.000399801 0.000739291 0.001418790 -0.000890101 -0.000609423 0.000439724 -0.000394932 0.001289822 0.001275437 -0.000949192 -0.000325187 -0.000864590 0.001397318 -0.000780374 0.000325111 0.000298955 -0.001334415 -0.000879492 0.000239519 -0.000390008 0.000386880 -0.000776545 -0.000387981 0.001096184 -0.001231087 0.000563308 0.000039655 0.002135483 0.000758933 -0.000247784 0.001431472 -0.001194942 -0.001784327 -0.001697498 -0.000154317 0.001214623 -0.000607419 -0.002477135 0.003180002 0.001756071 0.001686378 -0.000130222 0.000323512 -0.001215238 -0.002117574 -0.001899398 0.000508733 0.000606904 0.000777405 -0.000876514 -0.001805656 0.001337732 0.000538206 0.000763218 -0.001013679 0.001464995 -0.000772806 0.001700610 0.000339038 0.001370895 -0.000441788 -0.001050207 -0.002164251 -0.001998009 0.000964920 -0.000413281 0.014015748 0.003274874 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1018.62918874067 -1018.62919131820 -0.000002577525 -1018.62919132845 -0.000000010255 -1018.62919134072 -0.000000012263 -1018.62919134339 -0.000000002677 -1018.62919134372 -0.000000000323 -1018.62919134376 -0.000000000042 -1018.62919134376 0.000000000002 -1018.62919134368 0.000000000081 -1018.62919134 9 1.014249889133e+03 -6.247918990878e+03 2.277653062993e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245819488 LenY= 4245373932 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) PT212563.300S Sat May 7 06:17:24 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.074608 -0.177713 -0.342144 -0.225501 1.068234 0.199144 0.233255 -0.400371 -0.306639 -0.312152 -0.178500 -0.793969 0.579580 -0.533450 -0.287511 0.398034 0.137495 -0.433343 -0.734543 -0.435538 -0.540611 -0.249817 -0.191379 0.169001 0.211191 0.146634 0.125583 0.112666 0.124025 0.124885 0.129225 0.111654 0.105982 0.136650 0.160712 0.135996 0.284763 0.156421 0.156958 0.135298 0.154290 0.155772 0.141860 0.135775 0.172161 0.165332 -0.00000 -19.15093 -19.14667 -19.08952 -14.34264 -10.27486 -10.24230 -10.22792 -10.22570 -10.22350 -10.20571 -10.19183 -10.18941 -10.18127 -10.18096 -10.18006 -10.17918 -10.17805 -10.17347 -10.16727 -10.16425 -10.16335 -10.16187 -10.15976 -1.06483 -1.06150 -1.03841 -0.92853 -0.87232 -0.85452 -0.79464 -0.78697 -0.77476 -0.74268 -0.73544 -0.71791 -0.70539 -0.69375 -0.66752 -0.65091 -0.61288 -0.60657 -0.58803 -0.58081 -0.57566 -0.53727 -0.52502 -0.51694 -0.51350 -0.49156 -0.48267 -0.47269 -0.47167 -0.46005 -0.45727 -0.45206 -0.44379 -0.44035 -0.43382 -0.42449 -0.41858 -0.41806 -0.41164 -0.40930 -0.40191 -0.40011 -0.39539 -0.38379 -0.37840 -0.37008 -0.36527 -0.36071 -0.35604 -0.35221 -0.34356 -0.33929 -0.32432 -0.31447 -0.29040 -0.26756 -0.26456 -0.25940 -0.25091 -0.24077 -0.21729 -0.03040 -0.02096 -0.00860 -0.00356 0.00509 0.00655 0.00931 0.01038 0.01877 0.02076 0.02304 0.02630 0.03404 0.03584 0.03833 0.04413 0.04722 0.04932 0.05429 0.05733 0.05990 0.06167 0.06653 0.06868 0.07394 0.07778 0.08085 0.08702 0.08773 0.09146 0.09508 0.10108 0.10155 0.10397 0.10865 0.11311 0.11734 0.12176 0.12329 0.12432 0.12826 0.13131 0.13466 0.13790 0.14093 0.14265 0.14651 0.15214 0.15419 0.15684 0.15789 0.16097 0.16265 0.16512 0.16810 0.17006 0.17822 0.18092 0.18289 0.18685 0.18856 0.19157 0.19270 0.19511 0.19717 0.20007 0.20174 0.20465 0.20545 0.20649 0.20993 0.21193 0.21688 0.22229 0.22305 0.22405 0.22797 0.22913 0.23185 0.23303 0.23481 0.23665 0.23973 0.24290 0.24585 0.24884 0.25099 0.25397 0.25855 0.26411 0.26498 0.26547 0.26784 0.27397 0.27681 0.27830 0.28476 0.28783 0.29150 0.29391 0.29640 0.30089 0.30572 0.30761 0.31395 0.31440 0.31513 0.31919 0.32357 0.32574 0.33213 0.33621 0.34053 0.34372 0.34636 0.34985 0.35726 0.35999 0.36923 0.37141 0.37765 0.37868 0.38691 0.39464 0.40052 0.40200 0.40274 0.41338 0.41819 0.42140 0.42873 0.43141 0.43317 0.44603 0.44908 0.45563 0.46165 0.46650 0.47660 0.48209 0.48995 0.50347 0.50723 0.51185 0.51832 0.52347 0.52968 0.53961 0.54456 0.54794 0.55093 0.55861 0.56529 0.56843 0.57123 0.57415 0.58115 0.58655 0.59300 0.59485 0.59972 0.60520 0.60675 0.62069 0.62202 0.62861 0.63607 0.63703 0.64280 0.64745 0.64909 0.65861 0.65908 0.66317 0.66409 0.67301 0.67927 0.68078 0.68185 0.68659 0.69232 0.69397 0.69653 0.70085 0.70792 0.71204 0.71350 0.72142 0.72228 0.72546 0.72794 0.73354 0.73772 0.74045 0.74093 0.75075 0.75877 0.76732 0.76917 0.77375 0.77785 0.79095 0.79509 0.80188 0.80401 0.80545 0.81990 0.83237 0.83498 0.84085 0.85050 0.85850 0.86525 0.87563 0.88931 0.89315 0.89950 0.90274 0.91684 0.92378 0.93085 0.94011 0.94333 0.95511 0.96160 0.97040 0.97928 0.98167 0.99432 0.99824 1.00608 1.01385 1.01832 1.03078 1.04512 1.04648 1.04988 1.05627 1.06530 1.06902 1.06977 1.08154 1.08654 1.09348 1.10873 1.11474 1.13481 1.14323 1.15406 1.16377 1.17345 1.17996 1.19946 1.20280 1.21415 1.24846 1.27437 1.28339 1.28506 1.30272 1.31245 1.32692 1.33215 1.34982 1.35074 1.35595 1.36876 1.37256 1.38866 1.38884 1.40231 1.40911 1.42635 1.43384 1.44948 1.45622 1.46577 1.46902 1.48336 1.48539 1.49082 1.49873 1.51277 1.51767 1.52562 1.52915 1.53277 1.54321 1.54765 1.55080 1.55423 1.55728 1.56299 1.56616 1.57074 1.57542 1.58161 1.58637 1.58756 1.59599 1.60003 1.60311 1.61276 1.62011 1.62510 1.63833 1.64182 1.65368 1.65565 1.65978 1.66866 1.67486 1.69077 1.69624 1.69956 1.71336 1.71640 1.72796 1.73229 1.73715 1.74764 1.75113 1.75516 1.76845 1.77759 1.78856 1.79104 1.79754 1.80620 1.81942 1.83088 1.83532 1.84162 1.84384 1.85560 1.87106 1.87841 1.88507 1.89231 1.90431 1.90804 1.91289 1.91822 1.92516 1.92977 1.94015 1.94726 1.95012 1.96509 1.97411 1.98616 2.00115 2.00750 2.01874 2.02878 2.03332 2.04438 2.05954 2.06088 2.06493 2.06868 2.09540 2.10301 2.10790 2.11455 2.12128 2.13237 2.13890 2.15109 2.15700 2.16478 2.18145 2.20110 2.21261 2.21940 2.23662 2.25110 2.27721 2.28396 2.30046 2.30234 2.30389 2.33265 2.33779 2.34819 2.37624 2.39337 2.39783 2.40823 2.41482 2.41846 2.42700 2.43102 2.44233 2.44812 2.45264 2.47084 2.49785 2.52257 2.52698 2.52901 2.53161 2.54311 2.54504 2.54978 2.56051 2.57178 2.58259 2.58915 2.59000 2.59743 2.60683 2.62842 2.63553 2.64779 2.66253 2.66388 2.68964 2.69160 2.69713 2.70432 2.71210 2.71763 2.72596 2.72707 2.73703 2.74108 2.75231 2.75609 2.76707 2.78808 2.79394 2.79822 2.80693 2.82211 2.82834 2.83924 2.84788 2.85651 2.86044 2.86816 2.87559 2.88227 2.88543 2.89689 2.90938 2.91187 2.92438 2.93781 2.94127 2.94967 2.96063 2.97631 2.98202 2.99061 2.99753 3.03711 3.04016 3.07016 3.10300 3.11095 3.11652 3.12027 3.12918 3.15758 3.17726 3.18270 3.18597 3.19884 3.20855 3.22271 3.25162 3.25747 3.26882 3.27744 3.30265 3.35270 3.38138 3.39686 3.40456 3.41576 3.43412 3.44667 3.45749 3.55402 3.58204 3.59352 3.59906 3.62767 3.65057 3.67158 3.70286 3.76247 3.77704 3.77957 3.79346 3.80041 3.80700 3.81342 3.83327 3.84386 3.85648 3.88251 3.92772 3.96499 4.02632 4.03870 4.06210 4.08446 4.12603 4.14884 4.17519 4.21037 4.23622 4.23926 4.29591 4.32152 4.39505 4.41401 4.84366 4.85990 4.87592 4.94768 5.11276 5.12707 5.14874 5.28588 5.44306 5.47350 5.66552 5.83834 5.85373 23.60355 23.63447 23.82971 23.89533 23.90673 23.92852 23.93107 23.93467 23.94692 23.96976 23.97685 23.98538 24.01147 24.08290 24.09420 24.10195 24.10683 24.19024 24.19304 35.61369 49.94736 50.00184 50.05677 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.049943 -0.189384 -0.340729 -0.205886 1.033608 0.236940 0.221827 -0.355648 -0.299882 -0.363304 -0.230467 -0.777274 0.557218 -0.539343 -0.302639 0.367606 0.176185 -0.407930 -0.695297 -0.439232 -0.543354 -0.246973 -0.195299 0.177062 0.219969 0.148202 0.128256 0.115767 0.125745 0.126182 0.129497 0.112938 0.107651 0.134472 0.162620 0.136820 0.281951 0.157319 0.157337 0.136064 0.155412 0.157295 0.143403 0.140009 0.177029 0.158314 -0.00000 7.58620609e-01 -4.00863544e-02 7.17592472e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.9282 -0.1019 1.8239 2.6562 -127.5093 -133.2091 -132.4652 0.8228 5.7738 4.8205 3.5519 -2.1479 -1.4040 0.8228 5.7738 4.8205 58.0805 34.3927 24.8470 49.8160 37.3784 18.2712 -2.8048 -12.7456 -3.0656 20.3805 -6911.6590 -2501.0503 -1659.2588 0.1400 27.0069 129.7048 67.2425 69.2986 4.5409 -1492.2004 -1459.0128 -705.8521 -8.7575 -2.8269 13.0434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1018.6291913 2.432E-9 4.646E-6 1.9619854,-1.9098363,-0.0521491,-0.2138341,4.8332723,3.1299829 C01 [X(C19H23N1O3)] 0.6923817 -0.1372016 0.7706065 -0.000017885 0.000003462 -0.000000206 -0.000008012 -0.000023666 -0.000000234 0.000002959 0.000006489 -0.000002252 0.000006248 0.000010613 0.000006962 0.000002695 -0.000001211 0.000007010 -0.000003494 -0.000003507 -0.000005467 0.000005534 0.000006082 0.000006751 0.000004506 0.000002344 -0.000001217 -0.000004357 0.000006072 0.000005742 -0.000004518 0.000005387 -0.000000045 0.000020719 -0.000008731 -0.000001469 -0.000004483 -0.000001236 -0.000004578 -0.000006110 0.000000936 0.000004254 -0.000000128 -0.000005748 -0.000005789 0.000006709 -0.000001824 0.000003800 -0.000000777 0.000000462 0.000000393 -0.000000363 0.000001688 -0.000002070 0.000000600 -0.000000605 0.000001349 -0.000001919 0.000000571 -0.000000559 -0.000001378 0.000002282 -0.000002887 0.000001539 -0.000001505 0.000001196 0.000007765 0.000016416 -0.000005068 0.000000857 -0.000010550 -0.000003083 -0.000001058 -0.000002696 0.000001749 -0.000000741 0.000000032 -0.000001295 -0.000001404 -0.000000663 0.000000721 0.000000560 -0.000000178 0.000000122 0.000000082 -0.000000698 0.000000228 0.000000441 0.000000483 0.000001555 -0.000000397 0.000000027 -0.000000498 0.000001597 -0.000000910 -0.000001802 0.000000018 -0.000000380 -0.000000029 -0.000000115 0.000000154 -0.000000157 0.000000806 -0.000000617 0.000000678 0.000001115 -0.000000773 -0.000000439 -0.000000577 -0.000000626 0.000001055 -0.000000867 -0.000000846 -0.000002818 0.000000606 0.000000736 -0.000000750 0.000000138 -0.000000386 -0.000001512 -0.000000824 0.000000264 -0.000000508 0.000000967 -0.000003902 0.000000439 -0.000002212 0.000000988 0.000002558 -0.000002867 -0.000002496 -0.000000832 0.000000855 0.000002979 0.000000817 -0.000001184 0.000003411 -0.000002318 -0.000001645 0.000001875 0.000000504 290.2081999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1081,-.849,-.1973;2.1596,.3214,2.1415;1.7489,1.9932,-.9709;3.1666,2.3027,.7871;1.9441,-.8382,-.0076;1.0779,-1.2968,-1.014;1.6256,.4037,.823;-.2242,-.5965,-1.3045;3.1426,-1.5126,.2275;1.4349,-2.4256,-1.7535;-2.327,-.2256,-.1669;2.1848,1.6566,.1223;-3.1325,-.5526,.9426;3.4901,-2.6359,-.5201;2.6337,-3.0952,-1.5164;-2.7713,.6705,-1.1367;-4.0318,1.2758,-1.0272;-4.3784,.0565,1.0342;-4.8302,.9607,.0683;-2.6341,-1.5349,1.9692;-4.4909,2.2449,-2.0901;1.4196,-.5359,3.0048;3.7811,3.5174,.2771;.5421,.5451,.8791;-.0563,.4773,-1.4204;-.6729,-.9842,-2.2254;3.8008,-1.1525,1.0094;.7617,-2.7851,-2.5247;4.4258,-3.1474,-.3241;2.8927,-3.9694,-2.1029;-2.1456,.9158,-1.9853;-5.0151,-.1812,1.8807;-5.8085,1.4169,.174;-1.7048,-1.1884,2.4308;-2.4075,-2.5021,1.511;-3.3755,-1.6868,2.7561;3.3731,1.9764,1.7201;-3.7887,3.0778,-2.1946;-4.5608,1.7552,-3.0668;-5.4725,2.6603,-1.8531;1.377,-1.5575,2.6116;1.9351,-.5372,3.9651;.3972,-.1624,3.1409;4.8175,3.5711,.6142;3.7558,3.4935,-.8119;3.2486,4.413,.6139; Gaussian 16 GINC-CIBELES2-315 APULGAR Optimization mandestrobin CONF43 gas EM64L-G16RevC.01 132 C1[X(C19H23NO3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1081,-.849,-.1973;2.1596,.3214,2.1415;1.7489,1.9932,-.9709;3.1665,2.3027,.7871;1.9441,-.8382,-.0076;1.0779,-1.2968,-1.014;1.6256,.4037,.823;-.2242,-.5965,-1.3045;3.1426,-1.5126,.2275;1.4349,-2.4256,-1.7535;-2.327,-.2256,-.1669;2.1848,1.6566,.1223;-3.1325,-.5526,.9426;3.4901,-2.6359,-.5201;2.6337,-3.0952,-1.5164;-2.7713,.6705,-1.1367;-4.0318,1.2758,-1.0272;-4.3784,.0565,1.0342;-4.8302,.9607,.0683;-2.6341,-1.5349,1.9692;-4.4909,2.2449,-2.0901;1.4196,-.5359,3.0048;3.7811,3.5174,.2771;.5421,.5451,.8791;-.0563,.4773,-1.4204;-.6729,-.9842,-2.2254;3.8008,-1.1525,1.0094;.7617,-2.7851,-2.5247;4.4258,-3.1474,-.3241;2.8927,-3.9694,-2.1029;-2.1456,.9158,-1.9853;-5.0151,-.1812,1.8807;-5.8085,1.4169,.174;-1.7048,-1.1884,2.4308;-2.4075,-2.5021,1.511;-3.3755,-1.6868,2.7561;3.3731,1.9764,1.7201;-3.7887,3.0778,-2.1946;-4.5608,1.7552,-3.0668;-5.4725,2.6603,-1.8531;1.377,-1.5575,2.6116;1.9351,-.5372,3.9651;.3972,-.1624,3.1409;4.8175,3.5711,.6142;3.7558,3.4935,-.8119;3.2486,4.413,.6139; Optimization mandestrobin CONF43 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 41 42 43 44 45 46 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/gas/CONF43/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 2 3 4 4 4 5 5 5 6 6 7 7 8 8 9 9 10 10 11 11 13 13 14 14 15 16 16 17 17 18 18 19 20 20 20 21 21 21 22 22 22 23 23 23 8 11 7 22 12 12 23 37 6 7 9 8 10 12 24 25 26 14 27 15 28 13 16 18 20 15 29 30 17 31 19 21 19 32 33 34 35 36 38 39 40 41 42 43 44 45 46 1.4391 1.3694 1.425 1.424 1.2241 1.3503 1.4537 1.0097 1.4048 1.5276 1.3952 1.5068 1.3959 1.5405 1.0941 1.093 1.0953 1.3934 1.0835 1.3935 1.085 1.4095 1.3932 1.3899 1.5057 1.3917 1.0843 1.0841 1.4026 1.0824 1.3917 1.5099 1.3981 1.0856 1.0846 1.094 1.0939 1.0917 1.0944 1.0948 1.0919 1.0955 1.09 1.0969 1.0912 1.0896 1.095 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 8 7 12 12 23 6 6 7 5 5 8 2 2 2 5 5 12 1 1 1 6 6 25 5 5 14 6 6 15 1 1 13 3 3 4 11 11 18 9 9 15 10 10 14 11 11 17 16 16 19 13 13 19 17 17 18 13 13 13 34 34 35 17 17 17 38 38 39 2 2 2 41 41 42 4 4 4 44 44 45 1 2 4 4 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 11 22 23 37 37 7 9 9 8 10 10 5 12 24 12 24 24 6 25 26 25 26 26 14 27 27 15 28 28 13 16 16 4 7 7 18 20 20 15 29 29 14 30 30 17 31 31 19 21 21 19 32 32 18 33 33 34 35 36 35 36 36 38 39 40 39 40 40 41 42 43 42 43 43 44 45 46 45 46 46 118.9369 113.64 122.3064 116.681 120.5115 121.7623 119.5091 118.7148 121.2777 119.0703 119.6518 112.2097 109.3773 109.3343 109.769 109.8418 106.1229 107.5105 110.3881 109.4632 110.1357 110.579 108.7592 120.8956 118.8642 120.2388 121.2297 119.0648 119.7054 114.8647 124.1419 120.9932 124.5432 120.036 115.4134 117.5443 119.9264 122.5286 119.7828 119.8999 120.3173 119.5112 120.0655 120.4229 120.6536 120.4722 118.8732 118.6393 119.6882 121.6725 121.8464 118.7611 119.3924 120.3222 119.9293 119.7485 111.2345 111.0827 110.9366 106.3139 108.4729 108.6381 111.1377 111.1217 111.3866 107.2314 107.9401 107.8422 111.3455 106.8002 110.7688 109.4814 109.0143 109.3901 109.5265 108.8176 111.7113 109.3848 109.0664 108.2992 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 11 11 11 8 8 22 22 22 7 7 7 23 23 37 37 12 12 12 37 37 37 7 7 9 9 6 6 6 9 9 9 6 6 7 7 5 5 5 10 10 10 5 5 8 8 2 2 5 5 24 24 5 5 27 27 6 6 28 28 1 1 16 16 1 1 13 13 11 11 20 20 11 11 11 18 18 18 9 9 29 29 11 11 31 31 16 16 21 21 16 16 16 19 19 19 13 13 32 32 1 1 1 1 1 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 13 13 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 17 17 17 17 17 17 18 18 18 18 8 8 8 11 11 7 7 7 22 22 22 12 12 12 12 23 23 23 23 23 23 6 6 6 6 7 7 7 7 7 7 9 9 9 9 8 8 8 8 8 8 10 10 10 10 12 12 12 12 12 12 14 14 14 14 15 15 15 15 13 13 13 13 16 16 16 16 18 18 18 18 20 20 20 20 20 20 15 15 15 15 17 17 17 17 19 19 19 19 21 21 21 21 21 21 19 19 19 19 6 25 26 13 16 5 12 24 41 42 43 3 7 3 7 44 45 46 44 45 46 8 10 8 10 2 12 24 2 12 24 14 27 14 27 1 25 26 1 25 26 15 28 15 28 3 4 3 4 3 4 15 29 15 29 14 30 14 30 18 20 18 20 17 31 17 31 19 32 19 32 34 35 36 34 35 36 10 30 10 30 19 21 19 21 18 33 18 33 38 39 40 38 39 40 17 33 17 33 174.6287 54.4728 -65.2116 178.9136 -1.219 -76.1458 161.7899 45.9809 59.0497 178.523 -62.4381 2.329 -178.6592 174.2389 -6.7493 -149.6742 -30.1428 89.377 38.7184 158.2499 -82.2304 -1.1813 178.9718 -179.8097 0.3434 149.2016 -88.9574 27.3641 -32.1595 89.6816 -153.997 -0.1474 -179.7269 -178.8177 1.6028 -70.5453 49.7704 170.0047 109.3008 -130.3835 -10.1492 -0.4259 179.4489 179.7246 -0.4006 -172.476 8.4642 64.006 -115.0538 -54.6364 126.3038 0.0232 179.9739 179.5969 -0.4523 0.3037 -179.929 -179.5703 0.197 179.5444 -0.7531 -0.3276 179.3749 -179.5051 0.1259 0.3546 179.9856 0.0882 179.9932 -179.6061 0.299 59.7076 -58.5073 -179.4532 -120.6052 121.1798 0.234 -0.0981 -179.8645 179.9514 0.185 -0.1302 179.9347 -179.7669 0.2979 -0.108 179.975 179.8258 -0.0912 -57.5903 61.7391 -177.9932 122.4766 -118.194 2.0737 0.1287 -179.9542 -179.7758 0.1414 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00016 0.00112 0.00214 0.00333 0.00453 0.00508 0.00591 0.00772 0.01052 0.01453 0.01555 0.01590 0.01693 0.01717 0.01775 0.01805 0.01957 0.01999 0.02156 0.02229 0.02254 0.02394 0.02490 0.02604 0.02699 0.02719 0.02855 0.03029 0.03590 0.03939 0.05653 0.05682 0.05743 0.05882 0.06039 0.06063 0.06164 0.06446 0.07096 0.07403 0.08408 0.08624 0.08726 0.10307 0.11093 0.11599 0.11715 0.11827 0.11890 0.12044 0.12198 0.12229 0.12502 0.12533 0.12939 0.13049 0.14081 0.14519 0.14534 0.14559 0.15186 0.17262 0.17581 0.17763 0.18176 0.18441 0.18565 0.18753 0.18921 0.19008 0.19111 0.19234 0.19333 0.19403 0.19616 0.20029 0.21079 0.21761 0.22018 0.22871 0.23617 0.24912 0.26452 0.27651 0.28864 0.30004 0.30421 0.31686 0.32015 0.32206 0.32341 0.32491 0.32503 0.32730 0.32868 0.33116 0.33342 0.33430 0.33789 0.33917 0.34000 0.34196 0.34336 0.34428 0.34885 0.35214 0.35360 0.35408 0.35508 0.35538 0.35685 0.36016 0.36273 0.36940 0.37254 0.37877 0.39393 0.40673 0.41877 0.42786 0.45233 0.45663 0.45699 0.46370 0.46851 0.47622 0.49360 0.50146 0.53167 0.55379 0.79376 Angle between quadratic step and forces= 77.28 degrees. 1 2 0.00052975 0.00000014 0.00000012 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 A80 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 D97 D98 D99 2.71947 2.58779 2.69282 2.69104 2.31324 2.55172 2.74712 1.90803 2.65469 2.88673 2.63660 2.84748 2.63781 2.91113 2.06753 2.06551 2.06977 2.63321 2.04758 2.63327 2.05040 2.66361 2.63275 2.62648 2.84544 2.62998 2.04896 2.04856 2.65055 2.04551 2.62996 2.85322 2.64198 2.05144 2.04960 2.06730 2.06726 2.06307 2.06818 2.06885 2.06340 2.07021 2.05971 2.07290 2.06210 2.05904 2.06929 2.07584 1.98339 2.13465 2.03647 2.10332 2.12515 2.08583 2.07196 2.11670 2.07817 2.08832 1.95843 1.90899 1.90824 1.91583 1.91710 1.85219 1.87641 1.92664 1.91049 1.92223 1.92997 1.89821 2.11003 2.07457 2.09856 2.11586 2.07807 2.08925 2.00477 2.16668 2.11173 2.17369 2.09502 2.01434 2.05153 2.09311 2.13853 2.09060 2.09265 2.09993 2.08586 2.09554 2.10178 2.10580 2.10264 2.07473 2.07065 2.08895 2.12358 2.12662 2.07277 2.08379 2.10002 2.09316 2.09001 1.94141 1.93876 1.93621 1.85553 1.89321 1.89609 1.93972 1.93944 1.94406 1.87154 1.88391 1.88220 1.94335 1.86402 1.93328 1.91081 1.90266 1.90922 1.91160 1.89922 1.94973 1.90913 1.90357 1.89018 3.04785 0.95073 -1.13816 3.12263 -0.02128 -1.32899 2.82377 0.80252 1.03061 3.11581 -1.08975 0.04065 -3.11819 3.04104 -0.11780 -2.61231 -0.52609 1.55992 0.67576 2.76198 -1.43519 -0.02062 3.12365 -3.13827 0.00599 2.60406 -1.55260 0.47759 -0.56129 1.56524 -2.68775 -0.00257 -3.13683 -3.12096 0.02797 -1.23125 0.86866 2.96714 1.90766 -2.27562 -0.17714 -0.00743 3.13197 3.13679 -0.00699 -3.01027 0.14773 1.11712 -2.00807 -0.95359 2.20442 0.00041 3.14114 3.13456 -0.00789 0.00530 -3.14035 -3.13409 0.00344 3.13364 -0.01314 -0.00572 3.13068 -3.13295 0.00220 0.00619 3.14134 0.00154 3.14147 -3.13472 0.00522 1.04209 -1.02115 -3.13205 -2.10496 2.11499 0.00408 -0.00171 -3.13923 3.14074 0.00323 -0.00227 3.14045 -3.13752 0.00520 -0.00188 3.14116 3.13855 -0.00159 -1.00514 1.07755 -3.10657 2.13762 -2.06287 0.03619 0.00225 -3.14079 -3.13768 0.00247 0.00000 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 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-0.00010 -0.00009 -0.00008 0.00001 -0.00000 0.00002 0.00000 -0.00002 -0.00006 -0.00005 -0.00009 -0.00004 -0.00008 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00005 -0.00004 -0.00007 0.00003 0.00005 0.00005 0.00007 0.00001 -0.00001 0.00004 0.00002 0.00011 0.00013 0.00012 0.00008 0.00009 0.00009 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00007 -0.00005 -0.00010 -0.00001 0.00000 0.00004 0.00005 -0.00069 -0.00070 -0.00068 -0.00074 -0.00075 -0.00073 0.00001 0.00000 0.00003 0.00002 0.00002 -0.00005 -0.00002 -0.00005 0.00000 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00001 -0.00001 -0.00001 0.00004 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00002 0.00000 0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00004 -0.00004 0.00001 0.00003 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 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-0.00009 -0.00004 -0.00008 -0.00001 -0.00000 0.00001 0.00002 0.00000 0.00001 0.00002 0.00002 -0.00002 -0.00005 -0.00004 -0.00007 0.00003 0.00005 0.00005 0.00007 0.00001 -0.00001 0.00004 0.00002 0.00011 0.00013 0.00012 0.00008 0.00009 0.00009 -0.00001 -0.00001 -0.00001 -0.00001 -0.00002 -0.00007 -0.00005 -0.00010 -0.00001 0.00000 0.00004 0.00005 -0.00069 -0.00070 -0.00068 -0.00074 -0.00075 -0.00073 0.00001 0.00000 0.00003 0.00002 2.71949 2.58774 2.69280 2.69099 2.31324 2.55173 2.74711 1.90802 2.65471 2.88673 2.63659 2.84748 2.63780 2.91117 2.06754 2.06551 2.06977 2.63323 2.04758 2.63329 2.05040 2.66363 2.63276 2.62647 2.84544 2.62997 2.04896 2.04856 2.65055 2.04552 2.62996 2.85321 2.64199 2.05144 2.04960 2.06731 2.06726 2.06307 2.06819 2.06885 2.06341 2.07022 2.05971 2.07290 2.06211 2.05905 2.06930 2.07584 1.98343 2.13461 2.03648 2.10335 2.12516 2.08583 2.07195 2.11669 2.07817 2.08832 1.95841 1.90902 1.90822 1.91588 1.91707 1.85219 1.87642 1.92664 1.91046 1.92223 1.92998 1.89820 2.11003 2.07458 2.09855 2.11586 2.07808 2.08925 2.00479 2.16669 2.11171 2.17365 2.09504 2.01437 2.05154 2.09309 2.13853 2.09060 2.09263 2.09995 2.08586 2.09553 2.10179 2.10581 2.10263 2.07473 2.07065 2.08894 2.12359 2.12662 2.07277 2.08379 2.10001 2.09316 2.09001 1.94142 1.93876 1.93622 1.85551 1.89320 1.89609 1.93971 1.93945 1.94407 1.87154 1.88390 1.88221 1.94335 1.86403 1.93332 1.91081 1.90263 1.90920 1.91163 1.89925 1.94971 1.90914 1.90355 1.89015 3.04744 0.95032 -1.13855 3.12280 -0.02109 -1.32909 2.82359 0.80235 1.03157 3.11678 -1.08878 0.04064 -3.11816 3.04111 -0.11769 -2.61231 -0.52604 1.55994 0.67569 2.76196 -1.43525 -0.02063 3.12364 -3.13830 0.00597 2.60412 -1.55247 0.47772 -0.56121 1.56538 -2.68761 -0.00255 -3.13683 -3.12095 0.02796 -1.23134 0.86858 2.96707 1.90756 -2.27571 -0.17722 -0.00742 3.13197 3.13680 -0.00699 -3.01030 0.14766 1.11707 -2.00816 -0.95362 2.20434 0.00040 3.14114 3.13457 -0.00788 0.00530 -3.14035 -3.13408 0.00346 3.13362 -0.01319 -0.00576 3.13061 -3.13293 0.00225 0.00624 3.14141 0.00155 3.14147 -3.13468 0.00524 1.04220 -1.02102 -3.13193 -2.10488 2.11508 0.00417 -0.00172 -3.13924 3.14073 0.00321 -0.00230 3.14038 -3.13757 0.00510 -0.00189 3.14116 3.13860 -0.00154 -1.00583 1.07685 -3.10725 2.13688 -2.06362 0.03546 0.00226 -3.14079 -3.13765 0.00249 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000003 0.002103 0.000530 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.254422e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 667 A 644 A 644 1012 667 84 84 1937.4339446279 46 46 46 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 -0.0470972191 0.000000 4.185419 0.000000 4.103537 3.556769 0.000000 5.401400 2.602641 2.279541 0.000000 3.058078 2.451476 2.997103 3.462810 0.000000 2.376206 3.707574 3.357984 4.534634 1.404799 0.000000 3.175429 1.424979 2.399879 2.445789 1.527590 2.562467 0.000000 1.439083 4.289553 3.272737 4.927233 2.538107 1.506823 2.991378 0.000000 4.323138 2.827242 3.958417 3.856156 1.395228 2.418879 2.515589 3.810801 0.000000 3.372615 4.821064 4.498500 5.640041 2.414015 1.395871 3.831405 2.510005 2.770280 0.000000 1.369401 5.075168 4.709782 6.122204 4.317694 3.668596 4.122944 2.419345 5.632813 4.637824 0.000000 4.150089 2.420826 1.224113 1.350310 2.509695 3.352442 1.540506 3.593804 3.312410 4.554681 4.897157 0.000000 2.342053 5.496092 5.828383 6.917693 5.172569 4.702091 4.854678 3.675485 6.388241 5.624798 1.409520 5.816038 0.000000 4.943768 4.195312 4.966235 5.118926 2.425875 2.802803 3.810488 4.309403 1.393433 2.406087 6.306589 4.532339 7.094950 0.000000 4.559268 5.027803 5.193469 5.893002 2.801158 2.430465 4.328006 3.802186 2.409375 1.393468 5.887676 5.046428 6.764674 1.391726 0.000000 2.440854 5.931449 4.712613 6.451589 5.077952 4.324577 4.821189 2.849716 6.449920 5.259151 1.393192 5.207675 2.439288 7.107588 6.598429 0.000000 3.708359 7.020355 5.825316 7.494202 6.420270 5.720858 6.015810 4.252062 7.798869 6.641785 2.429175 6.333444 2.834132 8.493427 7.985919 1.402611 0.000000 3.609867 6.636359 6.731576 7.876050 6.469847 5.983135 6.017697 4.811717 7.725170 6.908455 2.393815 6.816629 1.389871 8.460395 8.099928 2.769920 2.419944 0.000000 4.147253 7.318765 6.740209 8.140398 7.009458 6.416690 6.523581 5.052156 8.349173 7.351051 2.780062 7.049625 2.436583 9.083485 8.641312 2.403203 1.391714 1.398076 0.000000 2.737282 5.143439 6.348401 7.054929 5.035128 4.768164 4.818413 4.171957 6.033596 5.586497 2.524214 6.067787 1.505743 6.701849 6.506466 3.811785 4.339672 2.539621 3.829463 0.000000 4.959700 8.113905 6.344341 8.180366 7.433101 6.686821 7.020483 5.186033 8.818210 7.552624 3.805883 7.057299 4.343858 9.485969 8.922233 2.518875 1.509857 3.816152 2.534394 5.849225 0.000000 4.091511 1.424038 4.723439 4.003443 3.072606 4.104468 2.384501 4.612581 3.411177 5.119863 4.918595 3.701503 4.997378 4.595932 5.335347 6.014212 7.018347 6.152268 7.065599 4.301456 8.284002 0.000000 6.572281 4.039739 2.830304 1.453714 4.735677 5.670151 3.826091 5.955507 5.070566 6.704244 7.177437 2.456587 8.050149 6.211552 6.946907 7.282647 8.232101 8.895359 8.985256 8.339279 8.697611 5.426437 0.000000 2.413608 2.063964 2.641134 3.159923 2.159894 2.695130 1.094092 2.580442 3.379545 4.068537 3.149586 2.122804 3.835572 4.557144 4.833781 3.880441 5.008889 4.947125 5.449050 3.950100 6.085782 2.541092 4.437071 0.000000 2.088449 4.197815 2.399675 4.311823 2.779923 2.144563 2.804763 1.093023 4.111983 3.280482 2.687284 2.965288 4.013418 4.804121 4.473071 2.736615 4.073960 4.988237 5.023973 4.709965 4.820646 4.773591 5.181591 2.377050 0.000000 2.078694 5.366314 4.037758 5.883893 3.433403 2.151828 4.062218 1.095276 4.566602 2.596706 2.747557 4.544406 4.033882 4.792301 3.986522 2.885636 4.222097 5.043689 5.131013 4.663082 5.002304 5.651026 6.809161 3.667821 1.778855 0.000000 5.064098 2.479459 4.245796 3.519912 2.140159 3.395390 2.681041 4.675871 1.083534 3.853763 6.308094 3.359916 6.959451 2.153235 3.393474 7.149880 8.449485 8.268054 8.935605 6.517274 9.481592 3.167365 4.726972 3.676633 4.841152 5.523141 0.000000 3.558316 5.777426 5.120611 6.529726 3.394798 2.144124 4.703400 2.692776 3.855289 1.085024 4.652997 5.362876 5.671950 3.388956 2.148835 5.133207 6.458420 6.867387 7.212767 5.769739 7.285545 6.005642 7.529160 4.767042 3.540044 2.321755 4.938753 0.000000 5.993580 4.821605 5.831818 5.702997 3.404689 3.887043 4.665583 5.393665 2.150246 3.392610 7.359492 5.319766 8.091050 1.084264 2.153132 8.187515 9.570327 9.466992 10.134332 7.596141 10.569001 5.190290 6.722857 5.492325 5.867699 5.855834 2.479612 4.289541 0.000000 5.419829 6.079750 6.175899 6.911286 3.885185 3.409056 5.412039 4.661474 3.395453 2.151858 6.708897 6.091305 7.566517 2.154068 1.084050 7.385340 8.753197 8.883575 9.416119 7.283812 9.650660 6.328303 7.906019 5.899002 5.379176 4.651820 4.294803 2.474245 2.487991 0.000000 2.718089 5.993189 4.166133 6.150503 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4.468621 1.093969 6.323694 3.242947 7.541722 3.234425 4.508222 4.773546 5.686201 5.761126 7.000810 7.030304 4.911598 3.503600 5.359249 0.000000 2.709086 5.406332 6.606269 7.394611 4.900091 4.469520 5.018288 4.040408 5.781918 5.042543 2.829155 6.349175 2.156161 6.239029 5.910269 4.148254 4.832529 3.264682 4.465606 1.093947 6.312081 4.554579 8.720983 4.287805 4.795641 4.390125 6.373071 5.139164 7.104813 6.580679 4.896350 3.510370 5.358416 1.750948 0.000000 3.816410 5.920112 7.327451 7.911448 6.054377 5.847950 5.754825 5.254260 6.993550 6.634938 3.431917 7.002225 2.152662 7.666222 7.506580 4.590815 4.849843 2.647599 4.043447 1.091728 6.339395 4.937515 9.189414 4.883868 5.757026 5.710738 7.405086 6.797757 8.513585 8.252876 5.546726 2.391933 4.713749 1.773553 1.775376 0.000000 5.633872 2.095049 3.143193 1.009685 3.598443 4.843246 2.516335 5.358045 3.801820 5.932958 6.395342 2.016726 7.023008 5.128919 6.061588 6.900713 7.929143 8.015090 8.429380 6.962602 8.742532 3.431989 2.150158 3.281802 4.885735 6.379791 3.236979 6.892733 5.616087 7.085057 6.731300 8.662694 9.327681 6.025446 7.315493 7.748283 0.000000 5.157034 7.860124 5.773926 7.607019 7.278893 6.649433 6.750596 5.195944 8.659176 7.600518 4.142562 6.562778 4.842837 9.403780 8.933830 2.819453 2.160840 4.461081 3.269242 6.320475 1.094434 8.198700 7.975188 5.883706 4.614395 5.119518 9.260686 7.428870 10.475216 9.711448 2.723543 5.360362 3.528319 6.628583 6.839187 6.883429 8.235814 0.000000 5.190152 8.622441 6.652968 8.652469 7.641878 6.732353 7.431589 5.238534 8.993029 7.426510 4.162114 7.462140 4.841673 9.517631 8.814319 2.846810 2.160911 4.442614 3.245389 6.316569 1.094790 8.824896 9.158312 6.563127 4.963338 4.830014 9.746087 7.016934 10.598039 9.447528 2.776268 5.332313 3.489104 6.858995 6.611907 6.867169 9.268784 1.762449 0.000000 5.839931 8.926109 7.305556 9.040540 8.405364 7.698738 7.914265 6.200922 9.796009 8.578365 4.589740 7.971387 4.859467 10.495451 9.947353 3.430566 2.162012 4.038926 2.644391 6.345593 1.091906 9.017472 9.534175 6.936429 5.855572 6.038012 10.427069 8.304698 11.577720 10.676682 3.758814 4.714258 2.401673 6.881849 6.881933 6.673724 9.564469 1.768115 1.767304 0.000000 3.816694 2.088947 5.057617 4.629467 2.774669 3.647209 2.665953 4.338548 2.966986 4.450946 4.818009 4.144748 4.912264 3.928841 4.580854 6.018453 7.108005 6.182032 7.165126 4.062244 8.425926 1.095505 6.081421 2.849463 4.738291 5.284548 2.933556 5.316697 4.521178 5.508211 6.297357 6.579284 8.149870 3.109055 4.052931 4.756454 4.155437 8.442133 8.858650 9.199890 0.000000 5.165650 2.028084 5.549938 4.436327 3.984071 5.109151 3.294600 5.695191 4.047070 6.043090 5.944429 4.431933 5.900526 5.190368 6.089215 7.045393 7.988441 6.985939 7.949785 5.084950 9.257433 1.089952 5.783494 3.554639 5.830844 6.732279 3.549031 6.967650 5.604786 7.036827 7.360074 7.264775 8.840560 4.003377 5.361187 5.566523 3.664200 9.152753 9.843819 9.947270 1.784533 0.000000 3.725669 2.083015 4.835353 4.391638 3.572437 4.360447 2.683730 4.509554 4.224694 5.491281 4.285615 3.951714 4.176476 5.393287 5.940875 5.388025 6.249630 5.224182 6.166687 3.527756 7.553289 1.096929 5.761360 2.374319 4.628209 5.533283 4.136196 6.253854 6.094755 6.943887 5.822871 5.557055 7.057446 2.444379 3.999632 4.087153 3.930595 7.515878 8.172809 8.207338 1.785055 1.784691 0.000000 7.437013 4.467400 3.797239 2.089132 5.299528 6.350761 4.501579 6.816858 5.366412 7.280673 8.128289 3.292226 8.961871 6.447908 7.331292 8.310778 9.288368 9.853587 10.009563 9.134225 9.783601 5.841953 1.091218 5.244590 6.120868 7.678449 4.847884 8.167233 6.795002 8.242928 7.892596 10.600165 10.851157 8.276066 9.480993 9.967876 2.419149 9.066388 10.237244 10.620792 6.490680 6.034482 6.313710 0.000000 6.549277 4.618770 2.510770 2.079025 4.763722 5.491736 4.093584 5.728121 5.149530 6.427203 7.158766 2.591396 8.179086 6.142141 6.720622 7.118791 8.100074 9.021382 8.994954 8.593633 8.438010 6.021769 1.089599 4.677631 4.898925 6.454534 4.990455 7.163747 6.692487 7.622762 6.545806 9.883382 9.836676 7.890090 8.906722 9.509011 2.976430 7.681332 8.790455 9.324082 6.549179 6.510142 6.345960 1.779680 0.000000 6.879482 4.501158 3.258220 2.118984 5.446331 6.321661 4.330337 6.390241 5.939081 7.460549 7.294703 2.995170 8.092131 7.143611 7.828724 7.301294 8.095616 8.793486 8.802422 8.474678 8.480040 5.792509 1.095019 4.728153 5.527168 7.250433 5.606755 8.236957 7.708782 8.818795 6.934167 9.539319 9.549919 7.694953 8.978553 9.256042 2.678810 7.693678 9.033148 9.231144 6.568107 6.120497 5.954054 1.780586 1.770742 0.000000 C19H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0616,-.9894,-.1068;2.2513,.5724,1.9187;1.4521,2.0602,-1.2115;2.9643,2.5736,.4152;1.9819,-.6965,-.1614;1.0882,-1.2753,-1.0778;1.6135,.5477,.6447;-.2916,-.7082,-1.2896;3.2523,-1.2495,.0025;1.4913,-2.3994,-1.8006;-2.3273,-.477,-.0028;1.9991,1.8131,-.1446;-3.0123,-.8251,1.1788;3.6449,-2.3694,-.7279;2.7617,-2.9476,-1.6349;-2.9252,.3315,-.967;-4.2245,.8256,-.7802;-4.2989,-.3267,1.3464;-4.9047,.4894,.3864;-2.3484,-1.7121,2.1985;-4.851,1.7013,-1.8387;1.6618,-.3085,2.8697;3.4228,3.8146,-.1873;.529,.5937,.7817;-.2334,.3701,-1.4587;-.7709,-1.1753,-2.1567;3.9316,-.7974,.7154;.7978,-2.8518,-2.5018;4.6362,-2.7857,-.588;3.0555,-3.8203,-2.2069;-2.3912,.5939,-1.8713;-4.8446,-.5826,2.2493;-5.9103,.8602,.5526;-1.4229,-1.2634,2.5713;-2.0685,-2.6745,1.7602;-3.0106,-1.8946,3.047;3.2704,2.3091,1.3402;-4.2391,2.5884,-2.03;-4.9491,1.1643,-2.7877;-5.846,2.0372,-1.5399;1.6846,-1.3463,2.5196;2.2467,-.2208,3.7853;.6225,-.0225,3.0727;4.4724,3.976,.0639;3.3172,3.7401,-1.2692;2.8365,4.673,.157; 0.3465671 0.1607946 0.1446287 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= 644 RedAO= T EigKep= 1.19D-06 NBF= 644 NBsUse= 639 1.00D-06 EigRej= 9.36D-07 NBFU= 639 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= 666 665 666 666 666 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1018.62919134364 -1018.62919134 1 1.014249889124e+03 -6.247918993196e+03 2.277653065319e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245819488 LenY= 4245373932 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= 46. Will process 47 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111111111 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. 14234 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 4246732800 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= 780000000 NMat= 138 IRICut= 345 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= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.93% of shell-pairs survive, threshold= 0.20 IRatSp=76. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.66D-14 1.00D-09 XBig12= 2.68D+02 5.45D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.66D-14 1.00D-09 XBig12= 6.20D+01 1.12D+00. 138 vectors produced by pass 2 Test12= 4.66D-14 1.00D-09 XBig12= 5.22D-01 6.09D-02. 138 vectors produced by pass 3 Test12= 4.66D-14 1.00D-09 XBig12= 2.18D-03 4.47D-03. 138 vectors produced by pass 4 Test12= 4.66D-14 1.00D-09 XBig12= 4.87D-06 2.16D-04. 119 vectors produced by pass 5 Test12= 4.66D-14 1.00D-09 XBig12= 7.80D-09 5.67D-06. 37 vectors produced by pass 6 Test12= 4.66D-14 1.00D-09 XBig12= 9.70D-12 2.53D-07. 3 vectors produced by pass 7 Test12= 4.66D-14 1.00D-09 XBig12= 1.25D-14 1.47D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 849 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.258 -25.698 227.430 4.876 -1.790 223.482 392.783 -38.646 329.101 18.226 0.987 355.163 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT125200.900S Sat May 7 07:52:15 2022 -19.15093 -19.14667 -19.08952 -14.34264 -10.27486 -10.24230 -10.22792 -10.22570 -10.22350 -10.20571 -10.19183 -10.18941 -10.18127 -10.18096 -10.18006 -10.17918 -10.17805 -10.17347 -10.16727 -10.16425 -10.16335 -10.16187 -10.15976 -1.06483 -1.06150 -1.03841 -0.92853 -0.87232 -0.85452 -0.79464 -0.78697 -0.77476 -0.74268 -0.73544 -0.71791 -0.70539 -0.69375 -0.66752 -0.65091 -0.61288 -0.60657 -0.58803 -0.58081 -0.57566 -0.53727 -0.52502 -0.51694 -0.51350 -0.49156 -0.48267 -0.47269 -0.47167 -0.46005 -0.45727 -0.45206 -0.44379 -0.44035 -0.43382 -0.42449 -0.41858 -0.41806 -0.41164 -0.40930 -0.40191 -0.40011 -0.39539 -0.38379 -0.37840 -0.37008 -0.36527 -0.36071 -0.35604 -0.35221 -0.34356 -0.33929 -0.32432 -0.31447 -0.29040 -0.26756 -0.26456 -0.25940 -0.25091 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3.80700 3.81342 3.83327 3.84386 3.85648 3.88251 3.92772 3.96499 4.02632 4.03870 4.06210 4.08446 4.12603 4.14884 4.17519 4.21037 4.23622 4.23926 4.29591 4.32152 4.39505 4.41401 4.84366 4.85990 4.87592 4.94768 5.11276 5.12707 5.14874 5.28588 5.44306 5.47350 5.66552 5.83834 5.85373 23.60355 23.63447 23.82971 23.89533 23.90673 23.92852 23.93107 23.93467 23.94692 23.96976 23.97685 23.98538 24.01147 24.08290 24.09420 24.10195 24.10683 24.19024 24.19304 35.61369 49.94736 50.00184 50.05677 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.049943 -0.189384 -0.340729 -0.205886 1.033608 0.236941 0.221827 -0.355648 -0.299882 -0.363304 -0.230467 -0.777274 0.557218 -0.539343 -0.302639 0.367606 0.176185 -0.407930 -0.695297 -0.439232 -0.543354 -0.246973 -0.195299 0.177062 0.219969 0.148202 0.128256 0.115767 0.125745 0.126182 0.129497 0.112938 0.107651 0.134472 0.162620 0.136820 0.281951 0.157319 0.157337 0.136064 0.155412 0.157295 0.143403 0.140009 0.177029 0.158314 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O O N C C C C C C C C C C C C C C C C C C C 0.049943 -0.189384 -0.340729 0.076065 1.033608 0.236941 0.398889 0.012524 -0.171626 -0.247537 -0.230467 -0.777274 0.557218 -0.413598 -0.176457 0.497103 0.176185 -0.294991 -0.587646 -0.005320 -0.092635 0.209136 0.280053 0.00000 7.58620613e-01 -4.00864945e-02 7.17593576e-01 2.81257896e+02 -2.56976007e+01 2.27430181e+02 4.87584158e+00 -1.79022517e+00 2.23482090e+02 0.0007 0.0008 0.0009 1.1250 2.5210 3.1243 17.2046 24.6308 32.8746 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.1975 24.6300 32.8728 40.1594 45.3067 47.1638 64.9162 80.8184 93.3963 103.6122 128.9516 134.2729 139.5514 150.7815 165.1428 184.9840 204.8411 227.5681 250.6686 262.1869 289.6156 319.4405 320.8228 334.2007 343.4313 385.6925 440.6171 454.7704 463.8539 465.8125 500.1846 522.5529 543.7508 562.0902 579.5119 601.4736 612.4464 645.1172 669.7885 725.9915 730.3376 743.4473 768.9662 785.2879 794.6510 814.0787 858.8126 861.3622 875.7439 889.9822 914.2098 948.0039 949.8481 972.5537 1001.3288 1003.9927 1009.1085 1027.9469 1031.8592 1037.4752 1057.2964 1061.8465 1074.4752 1089.7593 1110.1488 1131.3709 1144.6830 1158.3575 1178.2622 1179.0178 1185.6860 1193.9070 1201.1850 1213.5264 1227.7691 1239.2933 1257.4844 1269.0794 1276.7419 1283.2922 1316.5101 1328.5431 1344.2827 1345.9659 1406.4144 1414.1363 1416.9516 1419.7453 1440.4230 1450.5128 1474.6860 1477.8445 1484.8833 1486.0604 1486.4139 1488.5373 1489.3324 1502.8532 1507.5575 1508.5053 1521.4251 1532.7970 1546.0210 1568.3875 1620.1272 1622.1916 1646.0444 1649.8691 1734.2173 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1.0371 1.0605 1.0433 1.0355 1.0856 1.1019 1.1003 1.0992 1.1039 1.0938 1.1006 1.1025 1.1008 1.1029 1.0874 1.0865 1.0891 1.0939 1.0926 1.0898 1.0965 1.0775 0.0008 0.0013 0.0007 0.0026 0.0042 0.0017 0.0111 0.0166 0.0181 0.0186 0.0149 0.0397 0.0213 0.0426 0.0471 0.0284 0.0873 0.1337 0.1422 0.1694 0.1684 0.1980 0.2076 0.2569 0.2643 0.3311 0.4526 0.3381 0.5681 0.4816 0.6334 0.6793 0.6894 0.7347 0.3456 0.8026 0.6159 1.4149 1.0718 1.5806 0.9664 0.8801 0.6147 1.5762 1.2621 0.4872 1.3280 0.6544 1.9928 0.8205 1.3388 0.7006 1.4917 0.8017 2.0866 0.8593 1.2371 1.1607 1.2855 1.2310 0.9906 1.0021 1.4663 3.2364 3.7513 1.8186 0.9988 1.7658 1.5481 1.0584 1.3408 0.9604 1.6174 1.4296 1.7956 1.9704 1.2773 1.7655 3.2341 1.9511 1.4982 1.4693 4.6347 3.0590 1.4379 1.4703 1.5012 1.6032 3.1218 1.4489 1.4039 1.5719 1.7463 1.3994 1.6628 1.4420 1.3973 1.5052 1.4613 1.4537 3.3597 2.4726 2.0198 2.6706 8.5321 9.2772 9.2804 9.9638 16.7964 5.4706 5.5664 5.6972 5.6091 5.5828 5.9508 6.0605 6.0987 6.1140 6.1637 6.1469 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/gas/CO #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 mandestrobin CONF43 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 41 42 43 44 45 46 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 667 A 644 A 644 1012 667 84 84 1937.4339446279 46 46 46 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 -0.0470972191 0.000000 4.185419 0.000000 4.103537 3.556769 0.000000 5.401400 2.602641 2.279541 0.000000 3.058078 2.451476 2.997103 3.462810 0.000000 2.376206 3.707574 3.357984 4.534634 1.404799 0.000000 3.175429 1.424979 2.399879 2.445789 1.527590 2.562467 0.000000 1.439083 4.289553 3.272737 4.927233 2.538107 1.506823 2.991378 0.000000 4.323138 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1.779680 0.000000 6.879482 4.501158 3.258220 2.118984 5.446331 6.321661 4.330337 6.390241 5.939081 7.460549 7.294703 2.995170 8.092131 7.143611 7.828724 7.301294 8.095616 8.793486 8.802422 8.474678 8.480040 5.792509 1.095019 4.728153 5.527168 7.250433 5.606755 8.236957 7.708782 8.818795 6.934167 9.539319 9.549919 7.694953 8.978553 9.256042 2.678810 7.693678 9.033148 9.231144 6.568107 6.120497 5.954054 1.780586 1.770742 0.000000 C19H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0616,-.9894,-.1068;2.2513,.5724,1.9187;1.4521,2.0602,-1.2115;2.9643,2.5736,.4152;1.9819,-.6965,-.1614;1.0882,-1.2753,-1.0778;1.6135,.5477,.6447;-.2916,-.7082,-1.2896;3.2523,-1.2495,.0025;1.4913,-2.3994,-1.8006;-2.3273,-.477,-.0028;1.9991,1.8131,-.1446;-3.0123,-.8251,1.1788;3.6449,-2.3694,-.7279;2.7617,-2.9476,-1.6349;-2.9252,.3315,-.967;-4.2245,.8256,-.7802;-4.2989,-.3267,1.3464;-4.9047,.4894,.3864;-2.3484,-1.7121,2.1985;-4.851,1.7013,-1.8387;1.6618,-.3085,2.8697;3.4228,3.8146,-.1873;.529,.5937,.7817;-.2334,.3701,-1.4587;-.7709,-1.1753,-2.1567;3.9316,-.7974,.7154;.7978,-2.8518,-2.5018;4.6362,-2.7857,-.588;3.0555,-3.8203,-2.2069;-2.3912,.5939,-1.8713;-4.8446,-.5826,2.2493;-5.9103,.8602,.5526;-1.4229,-1.2634,2.5713;-2.0685,-2.6745,1.7602;-3.0106,-1.8946,3.047;3.2704,2.3091,1.3402;-4.2391,2.5884,-2.03;-4.9491,1.1643,-2.7877;-5.846,2.0372,-1.5399;1.6846,-1.3463,2.5196;2.2467,-.2208,3.7853;.6225,-.0225,3.0727;4.4724,3.976,.0639;3.3172,3.7401,-1.2692;2.8365,4.673,.157; 0.3465671 0.1607946 0.1446287 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= 644 RedAO= T EigKep= 1.19D-06 NBF= 644 NBsUse= 639 1.00D-06 EigRej= 9.36D-07 NBFU= 639 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= 666 665 666 666 666 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1018.62919134374 -1018.62919134 1 1.014249889388e+03 -6.247918991428e+03 2.277653063287e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245819488 LenY= 4245373932 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. PT1003.800S Sat May 7 07:53:02 2022 -19.15093 -19.14667 -19.08952 -14.34264 -10.27486 -10.24230 -10.22792 -10.22570 -10.22350 -10.20571 -10.19183 -10.18941 -10.18127 -10.18096 -10.18006 -10.17918 -10.17805 -10.17347 -10.16727 -10.16425 -10.16335 -10.16187 -10.15976 -1.06483 -1.06150 -1.03841 -0.92853 -0.87232 -0.85452 -0.79464 -0.78697 -0.77476 -0.74268 -0.73544 -0.71791 -0.70539 -0.69375 -0.66752 -0.65091 -0.61288 -0.60657 -0.58803 -0.58081 -0.57566 -0.53727 -0.52502 -0.51694 -0.51350 -0.49156 -0.48267 -0.47269 -0.47167 -0.46005 -0.45727 -0.45206 -0.44379 -0.44035 -0.43382 -0.42449 -0.41858 -0.41806 -0.41164 -0.40930 -0.40191 -0.40011 -0.39539 -0.38379 -0.37840 -0.37008 -0.36527 -0.36071 -0.35604 -0.35221 -0.34356 -0.33929 -0.32432 -0.31447 -0.29040 -0.26756 -0.26456 -0.25940 -0.25091 -0.24077 -0.21729 -0.03040 -0.02096 -0.00860 -0.00356 0.00509 0.00655 0.00931 0.01038 0.01877 0.02076 0.02304 0.02630 0.03404 0.03584 0.03833 0.04413 0.04722 0.04932 0.05429 0.05733 0.05990 0.06167 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0.53961 0.54456 0.54794 0.55093 0.55861 0.56529 0.56843 0.57123 0.57415 0.58115 0.58655 0.59300 0.59485 0.59972 0.60520 0.60675 0.62069 0.62202 0.62861 0.63607 0.63703 0.64280 0.64745 0.64909 0.65861 0.65908 0.66317 0.66409 0.67301 0.67927 0.68078 0.68185 0.68659 0.69232 0.69397 0.69653 0.70085 0.70792 0.71204 0.71350 0.72142 0.72228 0.72546 0.72794 0.73354 0.73772 0.74045 0.74093 0.75075 0.75877 0.76732 0.76917 0.77375 0.77785 0.79095 0.79509 0.80188 0.80401 0.80545 0.81990 0.83237 0.83498 0.84085 0.85050 0.85850 0.86525 0.87563 0.88931 0.89315 0.89950 0.90274 0.91684 0.92378 0.93085 0.94011 0.94333 0.95511 0.96160 0.97040 0.97928 0.98167 0.99432 0.99824 1.00608 1.01385 1.01832 1.03078 1.04512 1.04648 1.04988 1.05627 1.06530 1.06902 1.06977 1.08154 1.08654 1.09348 1.10873 1.11474 1.13481 1.14323 1.15406 1.16377 1.17345 1.17996 1.19946 1.20280 1.21415 1.24846 1.27437 1.28339 1.28506 1.30272 1.31245 1.32692 1.33215 1.34982 1.35074 1.35595 1.36876 1.37256 1.38866 1.38884 1.40231 1.40911 1.42635 1.43384 1.44948 1.45622 1.46577 1.46902 1.48336 1.48539 1.49082 1.49873 1.51277 1.51767 1.52562 1.52915 1.53277 1.54321 1.54765 1.55080 1.55423 1.55728 1.56299 1.56616 1.57074 1.57542 1.58161 1.58637 1.58756 1.59599 1.60003 1.60311 1.61276 1.62011 1.62510 1.63833 1.64182 1.65368 1.65565 1.65978 1.66866 1.67486 1.69077 1.69624 1.69956 1.71336 1.71640 1.72796 1.73229 1.73715 1.74764 1.75113 1.75516 1.76845 1.77759 1.78856 1.79104 1.79754 1.80620 1.81942 1.83088 1.83532 1.84162 1.84384 1.85560 1.87106 1.87841 1.88507 1.89231 1.90431 1.90804 1.91289 1.91822 1.92516 1.92977 1.94015 1.94726 1.95012 1.96509 1.97411 1.98616 2.00115 2.00750 2.01874 2.02878 2.03332 2.04438 2.05954 2.06088 2.06493 2.06868 2.09540 2.10301 2.10790 2.11455 2.12128 2.13237 2.13890 2.15109 2.15700 2.16478 2.18145 2.20110 2.21261 2.21940 2.23662 2.25110 2.27721 2.28396 2.30046 2.30234 2.30389 2.33265 2.33779 2.34819 2.37624 2.39337 2.39783 2.40823 2.41482 2.41846 2.42700 2.43102 2.44233 2.44812 2.45264 2.47084 2.49785 2.52257 2.52698 2.52901 2.53161 2.54311 2.54504 2.54978 2.56051 2.57178 2.58259 2.58915 2.59000 2.59743 2.60683 2.62842 2.63553 2.64779 2.66253 2.66388 2.68964 2.69160 2.69713 2.70432 2.71210 2.71763 2.72596 2.72707 2.73703 2.74108 2.75231 2.75609 2.76707 2.78808 2.79394 2.79822 2.80693 2.82211 2.82834 2.83924 2.84788 2.85651 2.86044 2.86816 2.87559 2.88227 2.88543 2.89689 2.90938 2.91187 2.92438 2.93781 2.94127 2.94967 2.96063 2.97631 2.98202 2.99061 2.99753 3.03711 3.04016 3.07016 3.10300 3.11095 3.11652 3.12027 3.12918 3.15758 3.17726 3.18270 3.18597 3.19884 3.20855 3.22271 3.25162 3.25747 3.26882 3.27744 3.30265 3.35270 3.38138 3.39686 3.40456 3.41576 3.43412 3.44667 3.45749 3.55402 3.58204 3.59352 3.59906 3.62767 3.65057 3.67158 3.70286 3.76247 3.77704 3.77957 3.79346 3.80041 3.80700 3.81342 3.83327 3.84386 3.85648 3.88251 3.92772 3.96499 4.02632 4.03870 4.06210 4.08446 4.12603 4.14884 4.17519 4.21037 4.23622 4.23926 4.29591 4.32152 4.39505 4.41401 4.84366 4.85990 4.87592 4.94768 5.11276 5.12707 5.14874 5.28588 5.44306 5.47350 5.66552 5.83834 5.85373 23.60355 23.63447 23.82971 23.89533 23.90673 23.92852 23.93107 23.93467 23.94692 23.96976 23.97685 23.98538 24.01147 24.08290 24.09420 24.10195 24.10683 24.19024 24.19304 35.61369 49.94736 50.00184 50.05677 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.049943 -0.189384 -0.340729 -0.205886 1.033607 0.236940 0.221827 -0.355648 -0.299882 -0.363304 -0.230467 -0.777274 0.557218 -0.539343 -0.302639 0.367606 0.176186 -0.407930 -0.695297 -0.439232 -0.543354 -0.246974 -0.195299 0.177062 0.219969 0.148202 0.128256 0.115767 0.125745 0.126182 0.129497 0.112939 0.107651 0.134472 0.162620 0.136820 0.281951 0.157319 0.157337 0.136064 0.155412 0.157295 0.143403 0.140009 0.177029 0.158314 -0.00000 1.9282 -0.1019 1.8239 2.6562 -127.5092 -133.2091 -132.4652 0.8227 5.7738 4.8205 3.5519 -2.1479 -1.4040 0.8227 5.7738 4.8205 58.0805 34.3926 24.8470 49.8161 37.3784 18.2712 -2.8048 -12.7456 -3.0657 20.3805 -6911.6586 -2501.0503 -1659.2587 0.1399 27.0070 129.7047 67.2425 69.2985 4.5409 -1492.2003 -1459.0128 -705.8521 -8.7574 -2.8269 13.0434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-315 APULGAR 2022-05-07T00:00:00.000 0 Wavefunction mandestrobin CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1018.6291913 RMSD=5.496e-09 Dipole=0.6923818,-0.1372014,0.7706058 Quadrupole=1.9619923,-1.909838,-0.0521544,-0.2138421,4.8332754,3.1299864 PG=C01 [X(C19H23N1O3)] 0 -1.1081108203 -0.8490279039 -0.197260577 0 2.1595801096 0.3214409461 2.1415276065 0 1.7488736891 1.9931771505 -0.9709027547 0 3.1665503483 2.302695822 0.787135071 0 1.9440581789 -0.8381668741 -0.0075642181 0 1.077929409 -1.29681261 -1.0140059356 0 1.6255811682 0.4037442553 0.822953809 0 -0.2242475778 -0.5964783463 -1.3044929268 0 3.1426274668 -1.5125667422 0.2275452011 0 1.4349306025 -2.4255836908 -1.7535204735 0 -2.3269894217 -0.2255931699 -0.1668862182 0 2.1847652162 1.656579506 0.1223278968 0 -3.1324622399 -0.5526046298 0.9426284426 0 3.4901139706 -2.6359024574 -0.520134728 0 2.6337442273 -3.0951957504 -1.5164184228 0 -2.7712862013 0.6705341753 -1.1367005106 0 -4.0318294856 1.275813931 -1.027227043 0 -4.3783765344 0.0565398343 1.0341809896 0 -4.8302214567 0.9606913233 0.0682806195 0 -2.6340776131 -1.5349326928 1.9692283905 0 -4.4908854446 2.2449107946 -2.0901415482 0 1.4195580959 -0.5358729618 3.0048148914 0 3.7810772079 3.5174001792 0.2771013318 0 0.542117835 0.5451378891 0.8791001176 0 -0.0562818142 0.4773249309 -1.4203964222 0 -0.6728563775 -0.9842402374 -2.2253731737 0 3.8007671073 -1.1524694089 1.0093564365 0 0.7616884331 -2.7850747969 -2.5247456192 0 4.4258166549 -3.1474125234 -0.3240562354 0 2.8927272238 -3.9693746025 -2.1028513491 0 -2.1456150337 0.9158145501 -1.9852547292 0 -5.0150721557 -0.1811591146 1.8806960262 0 -5.8085295878 1.4168760147 0.1739808827 0 -1.7047764452 -1.1883877912 2.4308280452 0 -2.4075296164 -2.5020898207 1.5109675059 0 -3.3755016451 -1.6867779917 2.7560600484 0 3.3730905927 1.9764312438 1.7200639323 0 -3.7886546437 3.0778186201 -2.1946494015 0 -4.560845872 1.7552077402 -3.066800422 0 -5.4724726091 2.6603008511 -1.8530848659 0 1.3769978883 -1.557476461 2.6115628765 0 1.9351356501 -0.5372108032 3.9651135092 0 0.3971724722 -0.1624263366 3.140899476 0 4.8175315768 3.571090979 0.6142004248 0 3.7557573701 3.4935492928 -0.8119423028 0 3.2485534765 4.4129903377 0.613856042 Gaussian 16 7-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H23NO3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1081,-.849,-.1973;2.1596,.3214,2.1415;1.7489,1.9932,-.9709;3.1665,2.3027,.7871;1.9441,-.8382,-.0076;1.0779,-1.2968,-1.014;1.6256,.4037,.823;-.2242,-.5965,-1.3045;3.1426,-1.5126,.2275;1.4349,-2.4256,-1.7535;-2.327,-.2256,-.1669;2.1848,1.6566,.1223;-3.1325,-.5526,.9426;3.4901,-2.6359,-.5201;2.6337,-3.0952,-1.5164;-2.7713,.6705,-1.1367;-4.0318,1.2758,-1.0272;-4.3784,.0565,1.0342;-4.8302,.9607,.0683;-2.6341,-1.5349,1.9692;-4.4909,2.2449,-2.0901;1.4196,-.5359,3.0048;3.7811,3.5174,.2771;.5421,.5451,.8791;-.0563,.4773,-1.4204;-.6729,-.9842,-2.2254;3.8008,-1.1525,1.0094;.7617,-2.7851,-2.5247;4.4258,-3.1474,-.3241;2.8927,-3.9694,-2.1029;-2.1456,.9158,-1.9853;-5.0151,-.1812,1.8807;-5.8085,1.4169,.174;-1.7048,-1.1884,2.4308;-2.4075,-2.5021,1.511;-3.3755,-1.6868,2.7561;3.3731,1.9764,1.7201;-3.7887,3.0778,-2.1946;-4.5608,1.7552,-3.0668;-5.4725,2.6603,-1.8531;1.377,-1.5575,2.6116;1.9351,-.5372,3.9651;.3972,-.1624,3.1409;4.8175,3.5711,.6142;3.7558,3.4935,-.8119;3.2486,4.413,.6139; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/gas/CO #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 mandestrobin CONF43 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 41 42 43 44 45 46 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 667 A 644 A 644 1012 667 84 84 1937.4339446279 46 46 46 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 -0.0470972191 0.000000 4.185419 0.000000 4.103537 3.556769 0.000000 5.401400 2.602641 2.279541 0.000000 3.058078 2.451476 2.997103 3.462810 0.000000 2.376206 3.707574 3.357984 4.534634 1.404799 0.000000 3.175429 1.424979 2.399879 2.445789 1.527590 2.562467 0.000000 1.439083 4.289553 3.272737 4.927233 2.538107 1.506823 2.991378 0.000000 4.323138 2.827242 3.958417 3.856156 1.395228 2.418879 2.515589 3.810801 0.000000 3.372615 4.821064 4.498500 5.640041 2.414015 1.395871 3.831405 2.510005 2.770280 0.000000 1.369401 5.075168 4.709782 6.122204 4.317694 3.668596 4.122944 2.419345 5.632813 4.637824 0.000000 4.150089 2.420826 1.224113 1.350310 2.509695 3.352442 1.540506 3.593804 3.312410 4.554681 4.897157 0.000000 2.342053 5.496092 5.828383 6.917693 5.172569 4.702091 4.854678 3.675485 6.388241 5.624798 1.409520 5.816038 0.000000 4.943768 4.195312 4.966235 5.118926 2.425875 2.802803 3.810488 4.309403 1.393433 2.406087 6.306589 4.532339 7.094950 0.000000 4.559268 5.027803 5.193469 5.893002 2.801158 2.430465 4.328006 3.802186 2.409375 1.393468 5.887676 5.046428 6.764674 1.391726 0.000000 2.440854 5.931449 4.712613 6.451589 5.077952 4.324577 4.821189 2.849716 6.449920 5.259151 1.393192 5.207675 2.439288 7.107588 6.598429 0.000000 3.708359 7.020355 5.825316 7.494202 6.420270 5.720858 6.015810 4.252062 7.798869 6.641785 2.429175 6.333444 2.834132 8.493427 7.985919 1.402611 0.000000 3.609867 6.636359 6.731576 7.876050 6.469847 5.983135 6.017697 4.811717 7.725170 6.908455 2.393815 6.816629 1.389871 8.460395 8.099928 2.769920 2.419944 0.000000 4.147253 7.318765 6.740209 8.140398 7.009458 6.416690 6.523581 5.052156 8.349173 7.351051 2.780062 7.049625 2.436583 9.083485 8.641312 2.403203 1.391714 1.398076 0.000000 2.737282 5.143439 6.348401 7.054929 5.035128 4.768164 4.818413 4.171957 6.033596 5.586497 2.524214 6.067787 1.505743 6.701849 6.506466 3.811785 4.339672 2.539621 3.829463 0.000000 4.959700 8.113905 6.344341 8.180366 7.433101 6.686821 7.020483 5.186033 8.818210 7.552624 3.805883 7.057299 4.343858 9.485969 8.922233 2.518875 1.509857 3.816152 2.534394 5.849225 0.000000 4.091511 1.424038 4.723439 4.003443 3.072606 4.104468 2.384501 4.612581 3.411177 5.119863 4.918595 3.701503 4.997378 4.595932 5.335347 6.014212 7.018347 6.152268 7.065599 4.301456 8.284002 0.000000 6.572281 4.039739 2.830304 1.453714 4.735677 5.670151 3.826091 5.955507 5.070566 6.704244 7.177437 2.456587 8.050149 6.211552 6.946907 7.282647 8.232101 8.895359 8.985256 8.339279 8.697611 5.426437 0.000000 2.413608 2.063964 2.641134 3.159923 2.159894 2.695130 1.094092 2.580442 3.379545 4.068537 3.149586 2.122804 3.835572 4.557144 4.833781 3.880441 5.008889 4.947125 5.449050 3.950100 6.085782 2.541092 4.437071 0.000000 2.088449 4.197815 2.399675 4.311823 2.779923 2.144563 2.804763 1.093023 4.111983 3.280482 2.687284 2.965288 4.013418 4.804121 4.473071 2.736615 4.073960 4.988237 5.023973 4.709965 4.820646 4.773591 5.181591 2.377050 0.000000 2.078694 5.366314 4.037758 5.883893 3.433403 2.151828 4.062218 1.095276 4.566602 2.596706 2.747557 4.544406 4.033882 4.792301 3.986522 2.885636 4.222097 5.043689 5.131013 4.663082 5.002304 5.651026 6.809161 3.667821 1.778855 0.000000 5.064098 2.479459 4.245796 3.519912 2.140159 3.395390 2.681041 4.675871 1.083534 3.853763 6.308094 3.359916 6.959451 2.153235 3.393474 7.149880 8.449485 8.268054 8.935605 6.517274 9.481592 3.167365 4.726972 3.676633 4.841152 5.523141 0.000000 3.558316 5.777426 5.120611 6.529726 3.394798 2.144124 4.703400 2.692776 3.855289 1.085024 4.652997 5.362876 5.671950 3.388956 2.148835 5.133207 6.458420 6.867387 7.212767 5.769739 7.285545 6.005642 7.529160 4.767042 3.540044 2.321755 4.938753 0.000000 5.993580 4.821605 5.831818 5.702997 3.404689 3.887043 4.665583 5.393665 2.150246 3.392610 7.359492 5.319766 8.091050 1.084264 2.153132 8.187515 9.570327 9.466992 10.134332 7.596141 10.569001 5.190290 6.722857 5.492325 5.867699 5.855834 2.479612 4.289541 0.000000 5.419829 6.079750 6.175899 6.911286 3.885185 3.409056 5.412039 4.661474 3.395453 2.151858 6.708897 6.091305 7.566517 2.154068 1.084050 7.385340 8.753197 8.883575 9.416119 7.283812 9.650660 6.328303 7.906019 5.899002 5.379176 4.651820 4.294803 2.474245 2.487991 0.000000 2.718089 5.993189 4.166133 6.150503 4.869614 4.028682 4.729712 2.538133 6.225675 4.902953 2.154570 4.872662 3.420910 6.820756 6.257019 1.082438 2.145978 3.852346 3.380256 4.677894 2.697738 6.302273 6.856543 3.945356 2.208314 2.415964 6.971725 4.737093 7.902728 7.018817 0.000000 4.475299 7.196963 7.655738 8.619998 7.240627 6.837298 6.749756 5.768008 8.429331 7.736117 3.379402 7.635889 2.135922 9.172129 8.862076 3.855469 3.397875 1.085573 2.150079 2.740379 4.682749 6.541707 9.675903 5.693247 5.993364 6.029891 8.911885 7.717464 10.138539 9.630811 4.937885 0.000000 5.231260 8.280217 7.665326 9.039507 8.075939 7.496582 7.530844 6.117490 9.418477 8.423032 3.864585 7.997055 3.410427 10.167182 9.720506 3.391129 2.149293 2.153090 1.084603 4.691826 2.747377 8.004505 9.817504 6.448864 6.042611 6.156086 9.981882 8.252714 11.217068 10.483679 4.281390 2.469042 0.000000 2.716252 4.158910 5.798433 6.214436 4.402545 4.429683 4.026341 4.061397 5.334498 5.375610 2.839409 5.343365 2.158065 6.147387 6.167612 4.161766 4.842067 3.263220 4.468621 1.093969 6.323694 3.242947 7.541722 3.234425 4.508222 4.773546 5.686201 5.761126 7.000810 7.030304 4.911598 3.503600 5.359249 0.000000 2.709086 5.406332 6.606269 7.394611 4.900091 4.469520 5.018288 4.040408 5.781918 5.042543 2.829155 6.349175 2.156161 6.239029 5.910269 4.148254 4.832529 3.264682 4.465606 1.093947 6.312081 4.554579 8.720983 4.287805 4.795641 4.390125 6.373071 5.139164 7.104813 6.580679 4.896350 3.510370 5.358416 1.750948 0.000000 3.816410 5.920112 7.327451 7.911448 6.054377 5.847950 5.754825 5.254260 6.993550 6.634938 3.431917 7.002225 2.152662 7.666222 7.506580 4.590815 4.849843 2.647599 4.043447 1.091728 6.339395 4.937515 9.189414 4.883868 5.757026 5.710738 7.405086 6.797757 8.513585 8.252876 5.546726 2.391933 4.713749 1.773553 1.775376 0.000000 5.633872 2.095049 3.143193 1.009685 3.598443 4.843246 2.516335 5.358045 3.801820 5.932958 6.395342 2.016726 7.023008 5.128919 6.061588 6.900713 7.929143 8.015090 8.429380 6.962602 8.742532 3.431989 2.150158 3.281802 4.885735 6.379791 3.236979 6.892733 5.616087 7.085057 6.731300 8.662694 9.327681 6.025446 7.315493 7.748283 0.000000 5.157034 7.860124 5.773926 7.607019 7.278893 6.649433 6.750596 5.195944 8.659176 7.600518 4.142562 6.562778 4.842837 9.403780 8.933830 2.819453 2.160840 4.461081 3.269242 6.320475 1.094434 8.198700 7.975188 5.883706 4.614395 5.119518 9.260686 7.428870 10.475216 9.711448 2.723543 5.360362 3.528319 6.628583 6.839187 6.883429 8.235814 0.000000 5.190152 8.622441 6.652968 8.652469 7.641878 6.732353 7.431589 5.238534 8.993029 7.426510 4.162114 7.462140 4.841673 9.517631 8.814319 2.846810 2.160911 4.442614 3.245389 6.316569 1.094790 8.824896 9.158312 6.563127 4.963338 4.830014 9.746087 7.016934 10.598039 9.447528 2.776268 5.332313 3.489104 6.858995 6.611907 6.867169 9.268784 1.762449 0.000000 5.839931 8.926109 7.305556 9.040540 8.405364 7.698738 7.914265 6.200922 9.796009 8.578365 4.589740 7.971387 4.859467 10.495451 9.947353 3.430566 2.162012 4.038926 2.644391 6.345593 1.091906 9.017472 9.534175 6.936429 5.855572 6.038012 10.427069 8.304698 11.577720 10.676682 3.758814 4.714258 2.401673 6.881849 6.881933 6.673724 9.564469 1.768115 1.767304 0.000000 3.816694 2.088947 5.057617 4.629467 2.774669 3.647209 2.665953 4.338548 2.966986 4.450946 4.818009 4.144748 4.912264 3.928841 4.580854 6.018453 7.108005 6.182032 7.165126 4.062244 8.425926 1.095505 6.081421 2.849463 4.738291 5.284548 2.933556 5.316697 4.521178 5.508211 6.297357 6.579284 8.149870 3.109055 4.052931 4.756454 4.155437 8.442133 8.858650 9.199890 0.000000 5.165650 2.028084 5.549938 4.436327 3.984071 5.109151 3.294600 5.695191 4.047070 6.043090 5.944429 4.431933 5.900526 5.190368 6.089215 7.045393 7.988441 6.985939 7.949785 5.084950 9.257433 1.089952 5.783494 3.554639 5.830844 6.732279 3.549031 6.967650 5.604786 7.036827 7.360074 7.264775 8.840560 4.003377 5.361187 5.566523 3.664200 9.152753 9.843819 9.947270 1.784533 0.000000 3.725669 2.083015 4.835353 4.391638 3.572437 4.360447 2.683730 4.509554 4.224694 5.491281 4.285615 3.951714 4.176476 5.393287 5.940875 5.388025 6.249630 5.224182 6.166687 3.527756 7.553289 1.096929 5.761360 2.374319 4.628209 5.533283 4.136196 6.253854 6.094755 6.943887 5.822871 5.557055 7.057446 2.444379 3.999632 4.087153 3.930595 7.515878 8.172809 8.207338 1.785055 1.784691 0.000000 7.437013 4.467400 3.797239 2.089132 5.299528 6.350761 4.501579 6.816858 5.366412 7.280673 8.128289 3.292226 8.961871 6.447908 7.331292 8.310778 9.288368 9.853587 10.009563 9.134225 9.783601 5.841953 1.091218 5.244590 6.120868 7.678449 4.847884 8.167233 6.795002 8.242928 7.892596 10.600165 10.851157 8.276066 9.480993 9.967876 2.419149 9.066388 10.237244 10.620792 6.490680 6.034482 6.313710 0.000000 6.549277 4.618770 2.510770 2.079025 4.763722 5.491736 4.093584 5.728121 5.149530 6.427203 7.158766 2.591396 8.179086 6.142141 6.720622 7.118791 8.100074 9.021382 8.994954 8.593633 8.438010 6.021769 1.089599 4.677631 4.898925 6.454534 4.990455 7.163747 6.692487 7.622762 6.545806 9.883382 9.836676 7.890090 8.906722 9.509011 2.976430 7.681332 8.790455 9.324082 6.549179 6.510142 6.345960 1.779680 0.000000 6.879482 4.501158 3.258220 2.118984 5.446331 6.321661 4.330337 6.390241 5.939081 7.460549 7.294703 2.995170 8.092131 7.143611 7.828724 7.301294 8.095616 8.793486 8.802422 8.474678 8.480040 5.792509 1.095019 4.728153 5.527168 7.250433 5.606755 8.236957 7.708782 8.818795 6.934167 9.539319 9.549919 7.694953 8.978553 9.256042 2.678810 7.693678 9.033148 9.231144 6.568107 6.120497 5.954054 1.780586 1.770742 0.000000 C19H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0616,-.9894,-.1068;2.2513,.5724,1.9187;1.4521,2.0602,-1.2115;2.9643,2.5736,.4152;1.9819,-.6965,-.1614;1.0882,-1.2753,-1.0778;1.6135,.5477,.6447;-.2916,-.7082,-1.2896;3.2523,-1.2495,.0025;1.4913,-2.3994,-1.8006;-2.3273,-.477,-.0028;1.9991,1.8131,-.1446;-3.0123,-.8251,1.1788;3.6449,-2.3694,-.7279;2.7617,-2.9476,-1.6349;-2.9252,.3315,-.967;-4.2245,.8256,-.7802;-4.2989,-.3267,1.3464;-4.9047,.4894,.3864;-2.3484,-1.7121,2.1985;-4.851,1.7013,-1.8387;1.6618,-.3085,2.8697;3.4228,3.8146,-.1873;.529,.5937,.7817;-.2334,.3701,-1.4587;-.7709,-1.1753,-2.1567;3.9316,-.7974,.7154;.7978,-2.8518,-2.5018;4.6362,-2.7857,-.588;3.0555,-3.8203,-2.2069;-2.3912,.5939,-1.8713;-4.8446,-.5826,2.2493;-5.9103,.8602,.5526;-1.4229,-1.2634,2.5713;-2.0685,-2.6745,1.7602;-3.0106,-1.8946,3.047;3.2704,2.3091,1.3402;-4.2391,2.5884,-2.03;-4.9491,1.1643,-2.7877;-5.846,2.0372,-1.5399;1.6846,-1.3463,2.5196;2.2467,-.2208,3.7853;.6225,-.0225,3.0727;4.4724,3.976,.0639;3.3172,3.7401,-1.2692;2.8365,4.673,.157; 0.3465671 0.1607946 0.1446287 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= 644 RedAO= T EigKep= 1.19D-06 NBF= 644 NBsUse= 639 1.00D-06 EigRej= 9.36D-07 NBFU= 639 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= 666 665 666 666 666 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1018.62919134374 -1018.62919134 1 1.014249889388e+03 -6.247918991428e+03 2.277653063287e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245819488 LenY= 4245373932 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 4.5002 275.51 0.0011 0.000 84 85 0.69975 -1018.46381156 2 Singlet-A 4.8050 258.03 0.0155 0.000 84 86 0.68890 3 Singlet-A 4.9265 251.67 0.0398 0.000 83 89 -0.26306 83 91 -0.10678 84 86 -0.12112 84 87 0.60518 4 Singlet-A 5.1405 241.19 0.0108 0.000 79 86 0.11338 80 85 -0.19998 81 85 0.37725 81 86 -0.13013 82 85 0.31538 82 86 0.38857 83 85 -0.13142 5 Singlet-A 5.2182 237.60 0.0019 0.000 81 85 0.10080 82 86 0.11695 83 85 0.67128 6 Singlet-A 5.2707 235.23 0.0014 0.000 84 88 0.57378 84 90 -0.31294 84 91 -0.10043 84 92 0.14421 7 Singlet-A 5.2743 235.07 0.0296 0.000 79 85 -0.34084 81 85 -0.12219 82 85 0.48162 82 86 -0.21708 83 85 0.11800 84 88 0.11411 8 Singlet-A 5.5088 225.06 0.0225 0.000 83 86 0.48912 83 87 0.14828 84 88 0.14733 84 89 0.36425 84 92 -0.24240 9 Singlet-A 5.5216 224.54 0.0082 0.000 83 86 0.48137 84 88 -0.18613 84 89 -0.22697 84 90 -0.13332 84 92 0.36054 10 Singlet-A 5.5649 222.80 0.0282 0.000 83 86 0.11657 83 87 -0.21338 84 88 0.25662 84 89 -0.33493 84 90 0.42800 84 91 0.15226 84 92 -0.11227 84 94 0.16596 PT58060.200S Sat May 7 08:33:32 2022 -19.15093 -19.14667 -19.08952 -14.34264 -10.27486 -10.24230 -10.22792 -10.22570 -10.22350 -10.20571 -10.19183 -10.18941 -10.18127 -10.18096 -10.18006 -10.17918 -10.17805 -10.17347 -10.16727 -10.16425 -10.16335 -10.16187 -10.15976 -1.06483 -1.06150 -1.03841 -0.92853 -0.87232 -0.85452 -0.79464 -0.78697 -0.77476 -0.74268 -0.73544 -0.71791 -0.70539 -0.69375 -0.66752 -0.65091 -0.61288 -0.60657 -0.58803 -0.58081 -0.57566 -0.53727 -0.52502 -0.51694 -0.51350 -0.49156 -0.48267 -0.47269 -0.47167 -0.46005 -0.45727 -0.45206 -0.44379 -0.44035 -0.43382 -0.42449 -0.41858 -0.41806 -0.41164 -0.40930 -0.40191 -0.40011 -0.39539 -0.38379 -0.37840 -0.37008 -0.36527 -0.36071 -0.35604 -0.35221 -0.34356 -0.33929 -0.32432 -0.31447 -0.29040 -0.26756 -0.26456 -0.25940 -0.25091 -0.24077 -0.21729 -0.03040 -0.02096 -0.00860 -0.00356 0.00509 0.00655 0.00931 0.01038 0.01877 0.02076 0.02304 0.02630 0.03404 0.03584 0.03833 0.04413 0.04722 0.04932 0.05429 0.05733 0.05990 0.06167 0.06653 0.06868 0.07394 0.07778 0.08085 0.08702 0.08773 0.09146 0.09508 0.10108 0.10155 0.10397 0.10865 0.11311 0.11734 0.12176 0.12329 0.12432 0.12826 0.13131 0.13466 0.13790 0.14093 0.14265 0.14651 0.15214 0.15419 0.15684 0.15789 0.16097 0.16265 0.16512 0.16810 0.17006 0.17822 0.18092 0.18289 0.18685 0.18856 0.19157 0.19270 0.19511 0.19717 0.20007 0.20174 0.20465 0.20545 0.20649 0.20993 0.21193 0.21688 0.22229 0.22305 0.22405 0.22797 0.22913 0.23185 0.23303 0.23481 0.23665 0.23973 0.24290 0.24585 0.24884 0.25099 0.25397 0.25855 0.26411 0.26498 0.26547 0.26784 0.27397 0.27681 0.27830 0.28476 0.28783 0.29150 0.29391 0.29640 0.30089 0.30572 0.30761 0.31395 0.31440 0.31513 0.31919 0.32357 0.32574 0.33213 0.33621 0.34053 0.34372 0.34636 0.34985 0.35726 0.35999 0.36923 0.37141 0.37765 0.37868 0.38691 0.39464 0.40052 0.40200 0.40274 0.41338 0.41819 0.42140 0.42873 0.43141 0.43317 0.44603 0.44908 0.45563 0.46165 0.46650 0.47660 0.48209 0.48995 0.50347 0.50723 0.51185 0.51832 0.52347 0.52968 0.53961 0.54456 0.54794 0.55093 0.55861 0.56529 0.56843 0.57123 0.57415 0.58115 0.58655 0.59300 0.59485 0.59972 0.60520 0.60675 0.62069 0.62202 0.62861 0.63607 0.63703 0.64280 0.64745 0.64909 0.65861 0.65908 0.66317 0.66409 0.67301 0.67927 0.68078 0.68185 0.68659 0.69232 0.69397 0.69653 0.70085 0.70792 0.71204 0.71350 0.72142 0.72228 0.72546 0.72794 0.73354 0.73772 0.74045 0.74093 0.75075 0.75877 0.76732 0.76917 0.77375 0.77785 0.79095 0.79509 0.80188 0.80401 0.80545 0.81990 0.83237 0.83498 0.84085 0.85050 0.85850 0.86525 0.87563 0.88931 0.89315 0.89950 0.90274 0.91684 0.92378 0.93085 0.94011 0.94333 0.95511 0.96160 0.97040 0.97928 0.98167 0.99432 0.99824 1.00608 1.01385 1.01832 1.03078 1.04512 1.04648 1.04988 1.05627 1.06530 1.06902 1.06977 1.08154 1.08654 1.09348 1.10873 1.11474 1.13481 1.14323 1.15406 1.16377 1.17345 1.17996 1.19946 1.20280 1.21415 1.24846 1.27437 1.28339 1.28506 1.30272 1.31245 1.32692 1.33215 1.34982 1.35074 1.35595 1.36876 1.37256 1.38866 1.38884 1.40231 1.40911 1.42635 1.43384 1.44948 1.45622 1.46577 1.46902 1.48336 1.48539 1.49082 1.49873 1.51277 1.51767 1.52562 1.52915 1.53277 1.54321 1.54765 1.55080 1.55423 1.55728 1.56299 1.56616 1.57074 1.57542 1.58161 1.58637 1.58756 1.59599 1.60003 1.60311 1.61276 1.62011 1.62510 1.63833 1.64182 1.65368 1.65565 1.65978 1.66866 1.67486 1.69077 1.69624 1.69956 1.71336 1.71640 1.72796 1.73229 1.73715 1.74764 1.75113 1.75516 1.76845 1.77759 1.78856 1.79104 1.79754 1.80620 1.81942 1.83088 1.83532 1.84162 1.84384 1.85560 1.87106 1.87841 1.88507 1.89231 1.90431 1.90804 1.91289 1.91822 1.92516 1.92977 1.94015 1.94726 1.95012 1.96509 1.97411 1.98616 2.00115 2.00750 2.01874 2.02878 2.03332 2.04438 2.05954 2.06088 2.06493 2.06868 2.09540 2.10301 2.10790 2.11455 2.12128 2.13237 2.13890 2.15109 2.15700 2.16478 2.18145 2.20110 2.21261 2.21940 2.23662 2.25110 2.27721 2.28396 2.30046 2.30234 2.30389 2.33265 2.33779 2.34819 2.37624 2.39337 2.39783 2.40823 2.41482 2.41846 2.42700 2.43102 2.44233 2.44812 2.45264 2.47084 2.49785 2.52257 2.52698 2.52901 2.53161 2.54311 2.54504 2.54978 2.56051 2.57178 2.58259 2.58915 2.59000 2.59743 2.60683 2.62842 2.63553 2.64779 2.66253 2.66388 2.68964 2.69160 2.69713 2.70432 2.71210 2.71763 2.72596 2.72707 2.73703 2.74108 2.75231 2.75609 2.76707 2.78808 2.79394 2.79822 2.80693 2.82211 2.82834 2.83924 2.84788 2.85651 2.86044 2.86816 2.87559 2.88227 2.88543 2.89689 2.90938 2.91187 2.92438 2.93781 2.94127 2.94967 2.96063 2.97631 2.98202 2.99061 2.99753 3.03711 3.04016 3.07016 3.10300 3.11095 3.11652 3.12027 3.12918 3.15758 3.17726 3.18270 3.18597 3.19884 3.20855 3.22271 3.25162 3.25747 3.26882 3.27744 3.30265 3.35270 3.38138 3.39686 3.40456 3.41576 3.43412 3.44667 3.45749 3.55402 3.58204 3.59352 3.59906 3.62767 3.65057 3.67158 3.70286 3.76247 3.77704 3.77957 3.79346 3.80041 3.80700 3.81342 3.83327 3.84386 3.85648 3.88251 3.92772 3.96499 4.02632 4.03870 4.06210 4.08446 4.12603 4.14884 4.17519 4.21037 4.23622 4.23926 4.29591 4.32152 4.39505 4.41401 4.84366 4.85990 4.87592 4.94768 5.11276 5.12707 5.14874 5.28588 5.44306 5.47350 5.66552 5.83834 5.85373 23.60355 23.63447 23.82971 23.89533 23.90673 23.92852 23.93107 23.93467 23.94692 23.96976 23.97685 23.98538 24.01147 24.08290 24.09420 24.10195 24.10683 24.19024 24.19304 35.61369 49.94736 50.00184 50.05677 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H 0.049943 -0.189384 -0.340729 -0.205886 1.033607 0.236940 0.221827 -0.355648 -0.299882 -0.363304 -0.230467 -0.777274 0.557218 -0.539343 -0.302639 0.367606 0.176186 -0.407930 -0.695297 -0.439232 -0.543354 -0.246974 -0.195299 0.177062 0.219969 0.148202 0.128256 0.115767 0.125745 0.126182 0.129497 0.112939 0.107651 0.134472 0.162620 0.136820 0.281951 0.157319 0.157337 0.136064 0.155412 0.157295 0.143403 0.140009 0.177029 0.158314 -0.00000 1.9282 -0.1019 1.8239 2.6562 -127.5092 -133.2091 -132.4652 0.8227 5.7738 4.8205 3.5519 -2.1479 -1.4040 0.8227 5.7738 4.8205 58.0805 34.3926 24.8470 49.8161 37.3784 18.2712 -2.8048 -12.7456 -3.0657 20.3805 -6911.6586 -2501.0503 -1659.2587 0.1399 27.0070 129.7047 67.2425 69.2985 4.5409 -1492.2003 -1459.0128 -705.8521 -8.7574 -2.8269 13.0434 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-315 APULGAR 2022-05-07T00:00:00.000 0 Electronic spectrum mandestrobin CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1018.6291913 RMSD=5.065e-09 PG=C01 [X(C19H23N1O3)] 0 -1.1081108203 -0.8490279039 -0.197260577 0 2.1595801096 0.3214409461 2.1415276065 0 1.7488736891 1.9931771505 -0.9709027547 0 3.1665503483 2.302695822 0.787135071 0 1.9440581789 -0.8381668741 -0.0075642181 0 1.077929409 -1.29681261 -1.0140059356 0 1.6255811682 0.4037442553 0.822953809 0 -0.2242475778 -0.5964783463 -1.3044929268 0 3.1426274668 -1.5125667422 0.2275452011 0 1.4349306025 -2.4255836908 -1.7535204735 0 -2.3269894217 -0.2255931699 -0.1668862182 0 2.1847652162 1.656579506 0.1223278968 0 -3.1324622399 -0.5526046298 0.9426284426 0 3.4901139706 -2.6359024574 -0.520134728 0 2.6337442273 -3.0951957504 -1.5164184228 0 -2.7712862013 0.6705341753 -1.1367005106 0 -4.0318294856 1.275813931 -1.027227043 0 -4.3783765344 0.0565398343 1.0341809896 0 -4.8302214567 0.9606913233 0.0682806195 0 -2.6340776131 -1.5349326928 1.9692283905 0 -4.4908854446 2.2449107946 -2.0901415482 0 1.4195580959 -0.5358729618 3.0048148914 0 3.7810772079 3.5174001792 0.2771013318 0 0.542117835 0.5451378891 0.8791001176 0 -0.0562818142 0.4773249309 -1.4203964222 0 -0.6728563775 -0.9842402374 -2.2253731737 0 3.8007671073 -1.1524694089 1.0093564365 0 0.7616884331 -2.7850747969 -2.5247456192 0 4.4258166549 -3.1474125234 -0.3240562354 0 2.8927272238 -3.9693746025 -2.1028513491 0 -2.1456150337 0.9158145501 -1.9852547292 0 -5.0150721557 -0.1811591146 1.8806960262 0 -5.8085295878 1.4168760147 0.1739808827 0 -1.7047764452 -1.1883877912 2.4308280452 0 -2.4075296164 -2.5020898207 1.5109675059 0 -3.3755016451 -1.6867779917 2.7560600484 0 3.3730905927 1.9764312438 1.7200639323 0 -3.7886546437 3.0778186201 -2.1946494015 0 -4.560845872 1.7552077402 -3.066800422 0 -5.4724726091 2.6603008511 -1.8530848659 0 1.3769978883 -1.557476461 2.6115628765 0 1.9351356501 -0.5372108032 3.9651135092 0 0.3971724722 -0.1624263366 3.140899476 0 4.8175315768 3.571090979 0.6142004248 0 3.7557573701 3.4935492928 -0.8119423028 0 3.2485534765 4.4129903377 0.613856042 Gaussian 16 7-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H23NO3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.1081,-.849,-.1973;2.1596,.3214,2.1415;1.7489,1.9932,-.9709;3.1665,2.3027,.7871;1.9441,-.8382,-.0076;1.0779,-1.2968,-1.014;1.6256,.4037,.823;-.2242,-.5965,-1.3045;3.1426,-1.5126,.2275;1.4349,-2.4256,-1.7535;-2.327,-.2256,-.1669;2.1848,1.6566,.1223;-3.1325,-.5526,.9426;3.4901,-2.6359,-.5201;2.6337,-3.0952,-1.5164;-2.7713,.6705,-1.1367;-4.0318,1.2758,-1.0272;-4.3784,.0565,1.0342;-4.8302,.9607,.0683;-2.6341,-1.5349,1.9692;-4.4909,2.2449,-2.0901;1.4196,-.5359,3.0048;3.7811,3.5174,.2771;.5421,.5451,.8791;-.0563,.4773,-1.4204;-.6729,-.9842,-2.2254;3.8008,-1.1525,1.0094;.7617,-2.7851,-2.5247;4.4258,-3.1474,-.3241;2.8927,-3.9694,-2.1029;-2.1456,.9158,-1.9853;-5.0151,-.1812,1.8807;-5.8085,1.4169,.174;-1.7048,-1.1884,2.4308;-2.4075,-2.5021,1.511;-3.3755,-1.6868,2.7561;3.3731,1.9764,1.7201;-3.7887,3.0778,-2.1946;-4.5608,1.7552,-3.0668;-5.4725,2.6603,-1.8531;1.377,-1.5575,2.6116;1.9351,-.5372,3.9651;.3972,-.1624,3.1409;4.8175,3.5711,.6142;3.7558,3.4935,-.8119;3.2486,4.413,.6139; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/mandestrobin/gas/CO #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 mandestrobin CONF43 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 41 42 43 44 45 46 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 1.0078250 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 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 1242 A 1104 A 1104 1587 1242 84 84 1937.4339446279 46 46 46 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 -0.0470972191 0.000000 4.185419 0.000000 4.103537 3.556769 0.000000 5.401400 2.602641 2.279541 0.000000 3.058078 2.451476 2.997103 3.462810 0.000000 2.376206 3.707574 3.357984 4.534634 1.404799 0.000000 3.175429 1.424979 2.399879 2.445789 1.527590 2.562467 0.000000 1.439083 4.289553 3.272737 4.927233 2.538107 1.506823 2.991378 0.000000 4.323138 2.827242 3.958417 3.856156 1.395228 2.418879 2.515589 3.810801 0.000000 3.372615 4.821064 4.498500 5.640041 2.414015 1.395871 3.831405 2.510005 2.770280 0.000000 1.369401 5.075168 4.709782 6.122204 4.317694 3.668596 4.122944 2.419345 5.632813 4.637824 0.000000 4.150089 2.420826 1.224113 1.350310 2.509695 3.352442 1.540506 3.593804 3.312410 4.554681 4.897157 0.000000 2.342053 5.496092 5.828383 6.917693 5.172569 4.702091 4.854678 3.675485 6.388241 5.624798 1.409520 5.816038 0.000000 4.943768 4.195312 4.966235 5.118926 2.425875 2.802803 3.810488 4.309403 1.393433 2.406087 6.306589 4.532339 7.094950 0.000000 4.559268 5.027803 5.193469 5.893002 2.801158 2.430465 4.328006 3.802186 2.409375 1.393468 5.887676 5.046428 6.764674 1.391726 0.000000 2.440854 5.931449 4.712613 6.451589 5.077952 4.324577 4.821189 2.849716 6.449920 5.259151 1.393192 5.207675 2.439288 7.107588 6.598429 0.000000 3.708359 7.020355 5.825316 7.494202 6.420270 5.720858 6.015810 4.252062 7.798869 6.641785 2.429175 6.333444 2.834132 8.493427 7.985919 1.402611 0.000000 3.609867 6.636359 6.731576 7.876050 6.469847 5.983135 6.017697 4.811717 7.725170 6.908455 2.393815 6.816629 1.389871 8.460395 8.099928 2.769920 2.419944 0.000000 4.147253 7.318765 6.740209 8.140398 7.009458 6.416690 6.523581 5.052156 8.349173 7.351051 2.780062 7.049625 2.436583 9.083485 8.641312 2.403203 1.391714 1.398076 0.000000 2.737282 5.143439 6.348401 7.054929 5.035128 4.768164 4.818413 4.171957 6.033596 5.586497 2.524214 6.067787 1.505743 6.701849 6.506466 3.811785 4.339672 2.539621 3.829463 0.000000 4.959700 8.113905 6.344341 8.180366 7.433101 6.686821 7.020483 5.186033 8.818210 7.552624 3.805883 7.057299 4.343858 9.485969 8.922233 2.518875 1.509857 3.816152 2.534394 5.849225 0.000000 4.091511 1.424038 4.723439 4.003443 3.072606 4.104468 2.384501 4.612581 3.411177 5.119863 4.918595 3.701503 4.997378 4.595932 5.335347 6.014212 7.018347 6.152268 7.065599 4.301456 8.284002 0.000000 6.572281 4.039739 2.830304 1.453714 4.735677 5.670151 3.826091 5.955507 5.070566 6.704244 7.177437 2.456587 8.050149 6.211552 6.946907 7.282647 8.232101 8.895359 8.985256 8.339279 8.697611 5.426437 0.000000 2.413608 2.063964 2.641134 3.159923 2.159894 2.695130 1.094092 2.580442 3.379545 4.068537 3.149586 2.122804 3.835572 4.557144 4.833781 3.880441 5.008889 4.947125 5.449050 3.950100 6.085782 2.541092 4.437071 0.000000 2.088449 4.197815 2.399675 4.311823 2.779923 2.144563 2.804763 1.093023 4.111983 3.280482 2.687284 2.965288 4.013418 4.804121 4.473071 2.736615 4.073960 4.988237 5.023973 4.709965 4.820646 4.773591 5.181591 2.377050 0.000000 2.078694 5.366314 4.037758 5.883893 3.433403 2.151828 4.062218 1.095276 4.566602 2.596706 2.747557 4.544406 4.033882 4.792301 3.986522 2.885636 4.222097 5.043689 5.131013 4.663082 5.002304 5.651026 6.809161 3.667821 1.778855 0.000000 5.064098 2.479459 4.245796 3.519912 2.140159 3.395390 2.681041 4.675871 1.083534 3.853763 6.308094 3.359916 6.959451 2.153235 3.393474 7.149880 8.449485 8.268054 8.935605 6.517274 9.481592 3.167365 4.726972 3.676633 4.841152 5.523141 0.000000 3.558316 5.777426 5.120611 6.529726 3.394798 2.144124 4.703400 2.692776 3.855289 1.085024 4.652997 5.362876 5.671950 3.388956 2.148835 5.133207 6.458420 6.867387 7.212767 5.769739 7.285545 6.005642 7.529160 4.767042 3.540044 2.321755 4.938753 0.000000 5.993580 4.821605 5.831818 5.702997 3.404689 3.887043 4.665583 5.393665 2.150246 3.392610 7.359492 5.319766 8.091050 1.084264 2.153132 8.187515 9.570327 9.466992 10.134332 7.596141 10.569001 5.190290 6.722857 5.492325 5.867699 5.855834 2.479612 4.289541 0.000000 5.419829 6.079750 6.175899 6.911286 3.885185 3.409056 5.412039 4.661474 3.395453 2.151858 6.708897 6.091305 7.566517 2.154068 1.084050 7.385340 8.753197 8.883575 9.416119 7.283812 9.650660 6.328303 7.906019 5.899002 5.379176 4.651820 4.294803 2.474245 2.487991 0.000000 2.718089 5.993189 4.166133 6.150503 4.869614 4.028682 4.729712 2.538133 6.225675 4.902953 2.154570 4.872662 3.420910 6.820756 6.257019 1.082438 2.145978 3.852346 3.380256 4.677894 2.697738 6.302273 6.856543 3.945356 2.208314 2.415964 6.971725 4.737093 7.902728 7.018817 0.000000 4.475299 7.196963 7.655738 8.619998 7.240627 6.837298 6.749756 5.768008 8.429331 7.736117 3.379402 7.635889 2.135922 9.172129 8.862076 3.855469 3.397875 1.085573 2.150079 2.740379 4.682749 6.541707 9.675903 5.693247 5.993364 6.029891 8.911885 7.717464 10.138539 9.630811 4.937885 0.000000 5.231260 8.280217 7.665326 9.039507 8.075939 7.496582 7.530844 6.117490 9.418477 8.423032 3.864585 7.997055 3.410427 10.167182 9.720506 3.391129 2.149293 2.153090 1.084603 4.691826 2.747377 8.004505 9.817504 6.448864 6.042611 6.156086 9.981882 8.252714 11.217068 10.483679 4.281390 2.469042 0.000000 2.716252 4.158910 5.798433 6.214436 4.402545 4.429683 4.026341 4.061397 5.334498 5.375610 2.839409 5.343365 2.158065 6.147387 6.167612 4.161766 4.842067 3.263220 4.468621 1.093969 6.323694 3.242947 7.541722 3.234425 4.508222 4.773546 5.686201 5.761126 7.000810 7.030304 4.911598 3.503600 5.359249 0.000000 2.709086 5.406332 6.606269 7.394611 4.900091 4.469520 5.018288 4.040408 5.781918 5.042543 2.829155 6.349175 2.156161 6.239029 5.910269 4.148254 4.832529 3.264682 4.465606 1.093947 6.312081 4.554579 8.720983 4.287805 4.795641 4.390125 6.373071 5.139164 7.104813 6.580679 4.896350 3.510370 5.358416 1.750948 0.000000 3.816410 5.920112 7.327451 7.911448 6.054377 5.847950 5.754825 5.254260 6.993550 6.634938 3.431917 7.002225 2.152662 7.666222 7.506580 4.590815 4.849843 2.647599 4.043447 1.091728 6.339395 4.937515 9.189414 4.883868 5.757026 5.710738 7.405086 6.797757 8.513585 8.252876 5.546726 2.391933 4.713749 1.773553 1.775376 0.000000 5.633872 2.095049 3.143193 1.009685 3.598443 4.843246 2.516335 5.358045 3.801820 5.932958 6.395342 2.016726 7.023008 5.128919 6.061588 6.900713 7.929143 8.015090 8.429380 6.962602 8.742532 3.431989 2.150158 3.281802 4.885735 6.379791 3.236979 6.892733 5.616087 7.085057 6.731300 8.662694 9.327681 6.025446 7.315493 7.748283 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1.779680 0.000000 6.879482 4.501158 3.258220 2.118984 5.446331 6.321661 4.330337 6.390241 5.939081 7.460549 7.294703 2.995170 8.092131 7.143611 7.828724 7.301294 8.095616 8.793486 8.802422 8.474678 8.480040 5.792509 1.095019 4.728153 5.527168 7.250433 5.606755 8.236957 7.708782 8.818795 6.934167 9.539319 9.549919 7.694953 8.978553 9.256042 2.678810 7.693678 9.033148 9.231144 6.568107 6.120497 5.954054 1.780586 1.770742 0.000000 C19H23NO3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 290.2081999999998 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;4;1;2;3;24;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-1.0616,-.9894,-.1068;2.2513,.5724,1.9187;1.4521,2.0602,-1.2115;2.9643,2.5736,.4152;1.9819,-.6965,-.1614;1.0882,-1.2753,-1.0778;1.6135,.5477,.6447;-.2916,-.7082,-1.2896;3.2523,-1.2495,.0025;1.4913,-2.3994,-1.8006;-2.3273,-.477,-.0028;1.9991,1.8131,-.1446;-3.0123,-.8251,1.1788;3.6449,-2.3694,-.7279;2.7617,-2.9476,-1.6349;-2.9252,.3315,-.967;-4.2245,.8256,-.7802;-4.2989,-.3267,1.3464;-4.9047,.4894,.3864;-2.3484,-1.7121,2.1985;-4.851,1.7013,-1.8387;1.6618,-.3085,2.8697;3.4228,3.8146,-.1873;.529,.5937,.7817;-.2334,.3701,-1.4587;-.7709,-1.1753,-2.1567;3.9316,-.7974,.7154;.7978,-2.8518,-2.5018;4.6362,-2.7857,-.588;3.0555,-3.8203,-2.2069;-2.3912,.5939,-1.8713;-4.8446,-.5826,2.2493;-5.9103,.8602,.5526;-1.4229,-1.2634,2.5713;-2.0685,-2.6745,1.7602;-3.0106,-1.8946,3.047;3.2704,2.3091,1.3402;-4.2391,2.5884,-2.03;-4.9491,1.1643,-2.7877;-5.846,2.0372,-1.5399;1.6846,-1.3463,2.5196;2.2467,-.2208,3.7853;.6225,-.0225,3.0727;4.4724,3.976,.0639;3.3172,3.7401,-1.2692;2.8365,4.673,.157; 0.3465671 0.1607946 0.1446287 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= 1104 RedAO= T EigKep= 1.08D-06 NBF= 1104 NBsUse= 1097 1.00D-06 EigRej= 9.04D-07 NBFU= 1097 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= 1229 1225 1226 1229 1229 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1018.63561486778 -1018.69880160797 -0.063186740188 -1018.69882748549 -0.000025877520 -1018.69901740167 -0.000189916182 -1018.69905405516 -0.000036653485 -1018.69906019848 -0.000006143327 -1018.69906047956 -0.000000281078 -1018.69906053170 -0.000000052141 -1018.69906053452 -0.000000002819 -1018.69906053509 -0.000000000566 -1018.69906053520 -0.000000000114 -1018.69906053511 0.000000000094 -1018.69906054 12 1.013949791342e+03 -6.247930396688e+03 2.277894697402e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243606336 LenY= 4242062530 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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2.54641 2.55921 2.56680 2.57406 2.59651 2.60417 2.62869 2.63856 2.64910 2.65967 2.67507 2.68630 2.68943 2.69736 2.71043 2.72785 2.74348 2.74814 2.75565 2.76315 2.77108 2.77395 2.77924 2.78432 2.79260 2.79730 2.81099 2.81993 2.82236 2.82821 2.84247 2.84514 2.85617 2.86074 2.86550 2.87143 2.88139 2.89094 2.89620 2.90401 2.91198 2.91383 2.91927 2.92536 2.92610 2.92838 2.93871 2.93972 2.94213 2.94398 2.95518 2.95705 2.96163 2.96844 2.97213 2.97775 2.98744 2.99061 3.00189 3.01500 3.02529 3.03450 3.05426 3.05980 3.06504 3.06944 3.08383 3.09091 3.09545 3.10006 3.10213 3.11577 3.12128 3.12847 3.13756 3.14381 3.15269 3.16194 3.16708 3.16912 3.17480 3.19057 3.19686 3.20281 3.21288 3.21504 3.22624 3.23186 3.24161 3.24603 3.25597 3.25899 3.26400 3.26538 3.26936 3.28276 3.28949 3.29073 3.29822 3.30713 3.31337 3.31470 3.32300 3.33124 3.34360 3.34703 3.35294 3.35818 3.36788 3.37129 3.37649 3.38977 3.39813 3.40377 3.40778 3.41740 3.42312 3.42723 3.43890 3.44309 3.45576 3.46168 3.47390 3.47855 3.48753 3.49068 3.49870 3.50532 3.50733 3.51538 3.52411 3.52878 3.54244 3.55150 3.55342 3.55823 3.56753 3.58990 3.59616 3.59739 3.60292 3.60984 3.62072 3.62300 3.62547 3.63222 3.64244 3.64582 3.66224 3.66490 3.66996 3.68002 3.70073 3.70725 3.71558 3.72297 3.73325 3.74341 3.74784 3.75771 3.76360 3.76893 3.78892 3.80698 3.81050 3.82247 3.83151 3.83254 3.85418 3.86004 3.87106 3.88237 3.88487 3.89811 3.91498 3.93252 3.93475 3.94207 3.94619 3.96681 3.96991 3.98498 3.99478 4.01144 4.01964 4.04160 4.05154 4.07112 4.08583 4.09881 4.10522 4.13616 4.14174 4.14344 4.15478 4.16607 4.16932 4.18054 4.18652 4.19888 4.20920 4.22958 4.23212 4.24197 4.24768 4.26239 4.26721 4.26869 4.27823 4.28046 4.28519 4.29818 4.30316 4.31420 4.31658 4.32523 4.33461 4.33715 4.34331 4.34538 4.35084 4.35675 4.36317 4.36434 4.37424 4.37812 4.38542 4.39634 4.39740 4.40974 4.41984 4.42484 4.42871 4.43192 4.43504 4.43777 4.45024 4.45903 4.47420 4.47783 4.48064 4.48340 4.49024 4.49913 4.51333 4.52558 4.52702 4.53630 4.54580 4.54872 4.57205 4.58084 4.59252 4.60749 4.61046 4.62757 4.62896 4.64696 4.65642 4.66036 4.67008 4.68163 4.68678 4.69751 4.70828 4.72049 4.73181 4.74298 4.76342 4.77513 4.78083 4.80044 4.82886 4.83250 4.84398 4.85946 4.87107 4.88122 4.88802 4.89826 4.91138 4.92662 4.96155 4.97759 4.98649 5.01554 5.09104 5.11205 5.12509 5.14069 5.14913 5.17380 5.27474 5.28845 5.30054 5.31945 5.33828 5.35094 5.40555 5.41485 5.43330 5.44622 5.46813 5.48487 5.48874 5.50814 5.53031 5.60460 5.62193 5.63606 5.65109 5.67425 5.69708 5.70021 5.72449 5.75528 5.77084 5.77176 5.78113 5.78728 5.81088 5.81169 5.82248 5.82850 5.84607 5.85557 5.87921 5.88951 5.89975 5.92679 5.93584 5.94439 5.95293 5.96544 5.97314 5.98098 6.05334 6.08614 6.09593 6.12599 6.20393 6.20809 6.32210 6.33554 6.44460 6.47004 6.56721 6.61251 6.63140 6.66425 6.78403 6.86158 6.92878 7.09705 7.11971 7.13465 7.17230 7.17413 7.17507 7.18425 7.20201 7.20862 7.22780 7.25885 7.27736 7.28428 7.29422 7.31574 7.31750 7.32698 7.33167 7.34048 7.34091 7.34581 7.35777 7.36383 7.36778 7.37959 7.39412 7.39771 7.42153 7.43325 7.45159 7.46803 7.47587 7.48974 7.49759 7.51343 7.53218 7.55393 7.57313 7.58366 7.61261 7.63141 7.65111 7.66422 7.66834 7.67883 7.70143 7.71164 7.71976 7.75785 7.78291 7.83118 7.84754 7.86547 7.88155 7.88788 7.93280 7.95893 7.96059 7.96352 7.96516 7.98613 7.99050 7.99132 7.99792 8.00263 8.01510 8.05217 8.05771 8.06881 8.07625 8.11300 8.13329 8.15102 8.17332 8.19678 8.24270 8.28033 8.30186 8.31219 8.33697 8.37138 8.39140 8.40058 8.41706 8.45023 8.49850 8.50841 8.53105 8.62744 8.64019 8.69768 8.78993 8.94954 9.40475 9.40697 10.37405 10.62765 10.83506 11.19400 11.32086 14.44449 14.48343 14.49277 14.50572 14.54889 14.58419 14.58917 14.61976 14.70967 14.87794 14.95549 15.06823 15.11320 15.13654 15.17874 24.03404 24.13142 24.31715 24.36797 24.42786 24.45542 24.46296 24.48186 24.97369 24.98173 24.98723 25.00842 25.17955 25.37152 25.37273 25.41133 25.42577 25.78366 25.79390 36.14418 50.28083 50.32141 50.48368 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 O O O N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H H H -0.515122 -0.619305 -0.806025 -0.785462 0.508397 0.396027 0.610298 -0.068658 -0.368059 -0.502747 0.444025 0.735504 0.514952 -0.501036 -0.427187 -0.451710 0.736621 -0.396916 -0.658474 -0.555243 -0.581972 -0.199565 -0.070267 0.203735 0.233371 0.140197 0.143142 0.126899 0.132694 0.133693 0.131668 0.116856 0.120487 0.193762 0.167796 0.122925 0.257695 0.164091 0.163791 0.122939 0.170892 0.137401 0.149813 0.132217 0.160373 0.135485 -0.00000 1.9845 -0.0817 1.8265 2.6983 -127.7669 -133.1512 -132.5413 1.1233 5.7736 4.8909 3.3862 -1.9980 -1.3882 1.1233 5.7736 4.8909 60.1605 34.0095 24.0757 48.3312 36.6092 18.1248 -1.7413 -11.7142 -2.3883 19.7431 -6929.3747 -2506.1620 -1662.4499 10.1129 29.4699 128.2669 66.1132 68.3159 6.0014 -1497.3663 -1459.6702 -707.1444 -6.4270 -1.4683 14.3671 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-315 APULGAR 2022-05-07T00:00:00.000 0 Single Point mandestrobin CONF43 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1018.6990605 RMSD=2.190e-09 Dipole=0.7149812,-0.1314031,0.7736551 Quadrupole=1.8806024,-1.8457646,-0.0348378,0.0220541,4.8391951,3.2031097 PG=C01 [X(C19H23N1O3)] 0 -1.1081108203 -0.8490279039 -0.197260577 0 2.1595801096 0.3214409461 2.1415276065 0 1.7488736891 1.9931771505 -0.9709027547 0 3.1665503483 2.302695822 0.787135071 0 1.9440581789 -0.8381668741 -0.0075642181 0 1.077929409 -1.29681261 -1.0140059356 0 1.6255811682 0.4037442553 0.822953809 0 -0.2242475778 -0.5964783463 -1.3044929268 0 3.1426274668 -1.5125667422 0.2275452011 0 1.4349306025 -2.4255836908 -1.7535204735 0 -2.3269894217 -0.2255931699 -0.1668862182 0 2.1847652162 1.656579506 0.1223278968 0 -3.1324622399 -0.5526046298 0.9426284426 0 3.4901139706 -2.6359024574 -0.520134728 0 2.6337442273 -3.0951957504 -1.5164184228 0 -2.7712862013 0.6705341753 -1.1367005106 0 -4.0318294856 1.275813931 -1.027227043 0 -4.3783765344 0.0565398343 1.0341809896 0 -4.8302214567 0.9606913233 0.0682806195 0 -2.6340776131 -1.5349326928 1.9692283905 0 -4.4908854446 2.2449107946 -2.0901415482 0 1.4195580959 -0.5358729618 3.0048148914 0 3.7810772079 3.5174001792 0.2771013318 0 0.542117835 0.5451378891 0.8791001176 0 -0.0562818142 0.4773249309 -1.4203964222 0 -0.6728563775 -0.9842402374 -2.2253731737 0 3.8007671073 -1.1524694089 1.0093564365 0 0.7616884331 -2.7850747969 -2.5247456192 0 4.4258166549 -3.1474125234 -0.3240562354 0 2.8927272238 -3.9693746025 -2.1028513491 0 -2.1456150337 0.9158145501 -1.9852547292 0 -5.0150721557 -0.1811591146 1.8806960262 0 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