Gaussian 16 GINC-CIBELES2-324 APULGAR Optimization dimoxystrobin CONF39 water EM64L-G16RevC.01 1-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 46 46 87 87 660 (5D, 7F) 6-311+G(d,p) 132 132 C1[X(C19H22N2O3)] C1[X(C19H22N2O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 304.21489999999983 0 1 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.1959,-.3217,-1.7892;-3.1061,-.4675,-1.0864;-.8919,-2.4634,1.6031;-2.3626,-1.1853,-.2222;.2367,-.572,2.0599;-.8742,1.6531,-.7666;-.3779,.9487,-2.0057;-1.4153,.996,.3429;1.3738,-.4293,-1.1247;1.8136,-1.743,-.9047;2.1159,.6575,-.6815;-.8238,3.0444,-.7588;3.3094,.4673,.0173;-1.8895,1.7425,1.4222;3.0006,-1.9106,-.2079;-1.5369,-.4785,.4418;3.7422,-.8292,.2553;-1.3104,3.7803,.3093;-1.8469,3.1266,1.4082;1.0358,-2.9175,-1.4187;4.0836,1.6524,.5143;-.702,-1.2654,1.4137;1.1671,-1.2113,2.9598;-3.9593,-1.3198,-1.8369;-1.2162,.7677,-2.6808;.3172,1.6036,-2.5412;1.7856,1.6719,-.8659;-.389,3.5595,-1.6071;-2.307,1.2289,2.2793;3.3571,-2.9172,-.0227;4.6643,-1.0024,.7964;-1.2603,4.8609,.2863;-2.226,3.688,2.2515;.9769,-2.9192,-2.5089;1.5114,-3.8497,-1.1169;.0105,-2.9369,-1.0473;4.0638,2.4737,-.2021;3.6653,2.033,1.4485;5.125,1.3969,.7058;.4336,.3757,1.7789;1.8375,-.4541,3.3538;1.7634,-1.9732,2.457;.6492,-1.677,3.7973;-4.5313,-.6677,-2.493;-4.6463,-1.8692,-1.1914;-3.3872,-2.0237,-2.4434; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-3605244/Gau-19188.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-3605244/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/water/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=1/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization dimoxystrobin CONF39 water 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 -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 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 23 23 23 24 24 24 7 9 4 24 22 16 22 23 40 7 8 12 25 26 14 16 10 11 15 20 13 27 18 28 17 21 19 29 17 30 22 31 19 32 33 34 35 36 37 38 39 41 42 43 44 45 46 1.4107 1.3567 1.3472 1.4204 1.2276 1.2737 1.334 1.4437 1.008 1.5093 1.3984 1.3922 1.0915 1.0949 1.3953 1.4828 1.4027 1.3886 1.3866 1.4995 1.3961 1.0826 1.3854 1.0836 1.3874 1.5002 1.3848 1.083 1.3907 1.0838 1.5036 1.083 1.3866 1.0819 1.0817 1.0918 1.0892 1.0906 1.09 1.0921 1.0893 1.0854 1.0904 1.0893 1.0875 1.0912 1.0912 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 4 2 22 22 23 7 7 8 1 1 1 6 6 25 6 6 14 1 1 10 9 9 15 9 9 13 6 6 18 11 11 17 8 8 19 10 10 17 4 4 8 13 13 15 12 12 19 14 14 18 10 10 10 34 34 35 13 13 13 37 37 38 3 3 5 5 5 5 41 41 42 2 2 2 44 44 45 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 23 23 23 23 23 23 24 24 24 24 24 24 9 24 16 23 40 40 8 12 12 6 25 26 25 26 26 14 16 16 10 11 11 15 20 20 13 27 27 18 28 28 17 21 21 19 29 29 17 30 30 8 22 22 15 31 31 19 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 5 16 16 41 42 43 42 43 43 44 45 46 45 46 46 119.983 110.5353 113.3635 121.6887 119.4133 117.6631 124.0067 117.3284 118.6315 115.3443 104.9541 110.8267 109.4276 109.3348 106.5147 119.5885 123.4999 116.9065 115.0429 123.93 121.027 117.4155 121.1407 121.44 120.6619 121.0654 118.2726 121.498 119.0302 119.4712 118.6749 119.9581 121.3586 121.0961 119.3107 119.5899 121.9966 118.6682 119.3351 124.7626 113.9853 121.2009 120.2111 120.0464 119.7408 119.7631 119.8624 120.3712 119.414 120.0058 120.5797 111.8042 110.4194 112.6361 107.3903 106.817 107.5112 111.6 111.1617 111.4867 107.0207 108.0378 107.311 122.7745 121.6401 115.5798 108.3879 111.9912 111.2273 108.4922 108.2274 108.4114 105.9567 111.5745 111.4594 109.1273 109.1047 109.5148 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 7 7 24 4 4 4 2 2 23 23 40 40 22 22 22 40 40 40 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 16 16 6 6 14 14 1 1 11 11 1 1 10 10 9 9 20 20 9 9 9 15 15 15 9 9 27 27 6 6 28 28 11 11 21 21 11 11 11 17 17 17 8 8 29 29 10 10 30 30 4 4 8 8 12 12 32 32 1 1 1 1 1 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 7 7 7 9 9 4 24 24 24 16 16 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 8 8 8 8 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 10 11 11 11 11 15 15 15 15 20 20 20 20 20 20 13 13 13 13 18 18 18 18 17 17 17 17 21 21 21 21 21 21 19 19 19 19 17 17 17 17 22 22 22 22 19 19 19 19 6 25 26 10 11 16 44 45 46 8 22 3 16 3 16 41 42 43 41 42 43 1 25 26 1 25 26 14 16 14 16 18 28 18 28 19 29 19 29 4 22 4 22 15 20 15 20 13 27 13 27 17 30 17 30 34 35 36 34 35 36 17 21 17 21 19 32 19 32 15 31 15 31 37 38 39 37 38 39 18 33 18 33 13 31 13 31 3 5 3 5 14 33 14 33 -67.9766 171.5296 56.9223 176.7246 -3.3198 177.2941 179.1132 60.4582 -62.3212 2.4368 179.8493 4.7944 -176.0573 171.8006 -9.0511 179.3128 59.6618 -61.8233 12.0889 -107.5621 130.9528 -33.1879 84.8345 -158.8576 148.9507 -93.0268 23.281 -177.7649 1.3935 0.0705 179.2289 177.1491 -3.1486 -0.8311 178.8712 0.7009 -179.9634 -178.5122 0.8236 -71.5603 111.2036 107.6191 -69.6171 -178.8461 1.8478 1.1969 -178.1092 178.8734 -1.0213 -1.1735 178.9317 -0.3553 179.7352 178.9486 -0.961 62.7295 -177.7704 -57.5647 -116.5485 2.9517 123.1573 0.2651 -178.6984 -179.8372 1.1993 0.8229 -179.834 -178.8781 0.465 0.5704 -179.9111 179.5188 -0.9627 -38.4414 80.9555 -159.3558 142.6236 -97.9795 21.7092 -0.7171 179.5495 179.9491 0.2157 -0.5263 179.9537 179.3827 -0.1373 -5.25 175.5912 172.265 -6.8938 -0.0404 179.6914 -179.3801 0.3517 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 684 A 660 A 1040 684 2199.2022704780 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= 660 RedAO= T EigKep= 1.44D-06 NBF= 660 NBsUse= 655 1.00D-06 EigRej= 8.67D-07 NBFU= 655 Berny optimization. local minimum Step number 37 out of a maximum of 230 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00033 0.00115 0.00451 0.00557 0.00879 0.01189 0.01371 0.01457 0.01567 0.01590 0.01709 0.01772 0.01853 0.01965 0.02029 0.02159 0.02194 0.02217 0.02224 0.02231 0.02233 0.02252 0.02269 0.02278 0.02318 0.02353 0.02451 0.02576 0.03067 0.04639 0.04976 0.05773 0.06159 0.06802 0.06964 0.07193 0.07202 0.07519 0.07771 0.08574 0.10237 0.10479 0.10802 0.12050 0.15067 0.15484 0.15635 0.15878 0.15967 0.15985 0.15992 0.15996 0.15999 0.16001 0.16003 0.16011 0.16017 0.16043 0.16051 0.16058 0.16116 0.16144 0.16250 0.16331 0.16704 0.21066 0.21982 0.22188 0.22505 0.22559 0.23330 0.23686 0.24076 0.24451 0.24739 0.24995 0.25070 0.25131 0.25530 0.25603 0.26148 0.29136 0.30382 0.31734 0.32371 0.32602 0.33723 0.34273 0.34444 0.34603 0.34642 0.34667 0.34679 0.34764 0.34810 0.34860 0.34902 0.34979 0.35076 0.35091 0.35340 0.35514 0.35540 0.35576 0.35614 0.35673 0.35762 0.35780 0.36157 0.38910 0.39400 0.40446 0.42400 0.42794 0.42909 0.43092 0.43467 0.45032 0.46332 0.46993 0.47243 0.47532 0.47763 0.47782 0.48979 0.50479 0.53765 0.58767 0.64080 0.77818 0.90346 1.35795 -1.59175617e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 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 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 2.71912 2.60271 2.61419 2.71924 2.34444 2.42231 2.53516 2.75255 1.91056 2.86091 2.65547 2.63958 2.06164 2.06546 2.64458 2.81647 2.66311 2.63245 2.62975 2.84306 2.65196 2.04289 2.63284 2.04995 2.63359 2.85066 2.63148 2.04901 2.64262 2.05099 2.85711 2.04985 2.63314 2.04837 2.04798 2.06862 2.06254 2.06613 2.06931 2.06771 2.06350 2.05595 2.06437 2.06305 2.05898 2.06440 2.06430 2.09489 1.92331 1.96914 2.12067 2.07210 2.06164 2.12935 2.08182 2.07184 1.99505 1.81064 1.92273 1.91577 1.92511 1.88893 2.09323 2.13457 2.05538 2.00513 2.16427 2.11369 2.04973 2.10439 2.12887 2.10577 2.10645 2.07092 2.11603 2.07676 2.09032 2.07024 2.08825 2.12469 2.10587 2.08081 2.09647 2.12789 2.07010 2.08514 2.17680 1.99699 2.10919 2.09894 2.09271 2.09154 2.09149 2.09218 2.09941 2.08761 2.09280 2.10276 1.94333 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0.00013 0.00013 -0.00000 -0.00001 -0.00001 -0.00004 -0.00005 -0.00004 -0.00004 -0.00005 -0.00001 -0.00001 0.00004 0.00004 0.00000 0.00001 0.00001 -0.00000 0.00001 0.00000 0.00012 0.00010 0.00012 0.00010 -0.00006 -0.00006 0.00002 0.00002 0.00005 0.00002 -0.00005 -0.00007 0.00002 0.00000 0.00002 0.00001 -0.00020 -0.00019 -0.00019 -0.00020 -0.00019 -0.00019 0.00003 -0.00002 0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00006 0.00003 0.00013 0.00005 0.00007 0.00009 0.00001 0.00003 -0.00000 -0.00000 0.00001 0.00001 -0.00004 -0.00001 -0.00002 0.00001 -0.00012 -0.00013 -0.00010 -0.00011 -0.00001 -0.00000 0.00001 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00001 0.00002 -0.00003 -0.00003 -0.00003 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 -0.00000 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00004 -0.00002 -0.00002 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00002 -0.00006 0.00002 0.00003 0.00001 -0.00001 -0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00023 0.00022 0.00022 -0.00030 -0.00037 -0.00013 0.00002 0.00002 0.00001 -0.00002 0.00001 0.00011 0.00012 -0.00028 -0.00028 0.00044 0.00042 0.00042 0.00083 0.00081 0.00081 -0.00004 -0.00004 -0.00004 -0.00010 -0.00010 -0.00010 -0.00007 -0.00006 -0.00001 0.00000 0.00006 0.00006 -0.00000 -0.00000 0.00002 -0.00000 0.00000 -0.00001 0.00025 0.00023 0.00027 0.00024 -0.00005 -0.00005 0.00002 0.00002 0.00004 0.00001 -0.00004 -0.00007 0.00002 -0.00001 0.00002 -0.00001 0.00019 0.00018 0.00019 0.00019 0.00018 0.00019 0.00002 -0.00001 0.00005 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00004 0.00002 -0.00029 -0.00037 -0.00034 -0.00032 -0.00040 -0.00037 -0.00001 -0.00001 0.00001 0.00001 -0.00004 -0.00001 -0.00001 0.00002 -0.00026 -0.00027 -0.00024 -0.00024 -0.00000 -0.00000 0.00001 0.00001 2.71913 2.60271 2.61418 2.71924 2.34443 2.42231 2.53518 2.75255 1.91056 2.86091 2.65547 2.63958 2.06163 2.06547 2.64459 2.81646 2.66310 2.63246 2.62976 2.84306 2.65196 2.04289 2.63284 2.04995 2.63360 2.85066 2.63148 2.04901 2.64262 2.05099 2.85712 2.04985 2.63314 2.04837 2.04798 2.06863 2.06254 2.06613 2.06932 2.06771 2.06350 2.05596 2.06438 2.06305 2.05898 2.06440 2.06430 2.09489 1.92332 1.96915 2.12064 2.07207 2.06162 2.12937 2.08181 2.07184 1.99505 1.81063 1.92274 1.91578 1.92510 1.88892 2.09322 2.13459 2.05537 2.00515 2.16426 2.11368 2.04973 2.10440 2.12887 2.10578 2.10644 2.07093 2.11604 2.07675 2.09032 2.07024 2.08823 2.12471 2.10588 2.08080 2.09646 2.12789 2.07010 2.08514 2.17684 1.99697 2.10917 2.09894 2.09271 2.09154 2.09149 2.09218 2.09941 2.08761 2.09281 2.10276 1.94333 1.93150 1.94442 1.88990 1.86258 1.88949 1.93681 1.93938 1.94273 1.86882 1.88391 1.88944 2.13909 2.13443 2.00964 1.89147 1.93387 1.92850 1.90550 1.90610 1.89814 1.83399 1.92976 1.92770 1.92161 1.92094 1.92788 -1.20431 2.99315 0.97472 3.08431 -0.04268 3.08978 3.12926 1.05639 -1.08289 0.02406 -3.13940 0.12061 -3.01305 3.00156 -0.13211 3.08653 0.99622 -1.10882 0.20408 -1.88623 2.29192 -0.81500 1.21060 -2.99278 2.34658 -1.91101 0.16880 -3.14062 -0.00391 -0.01891 3.11781 3.12127 -0.03377 -0.00100 3.12715 0.02540 -3.12570 -3.11154 0.02055 -1.26274 1.90204 1.87407 -1.24433 -3.11448 0.00664 0.01298 3.13410 3.11100 -0.02064 -0.01512 3.13643 -0.00121 3.12884 -3.12202 0.00803 1.05069 -3.12955 -1.02639 -2.11232 -0.00937 2.09379 0.00503 -3.14003 3.13687 -0.00819 0.01476 3.14076 -3.11328 0.01272 0.00661 -3.13294 -3.13144 0.01219 -1.15725 0.92007 3.02738 1.98076 -2.22510 -0.11779 -0.01156 3.13382 3.13962 0.00182 -0.00859 3.13096 -3.13855 0.00100 -0.25563 2.87806 2.86503 -0.28447 -0.00842 3.12935 -3.13435 0.00342 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001659 0.000349 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.876982e-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 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 23 23 23 24 24 24 7 9 4 24 22 16 22 23 40 7 8 12 25 26 14 16 10 11 15 20 13 27 18 28 17 21 19 29 17 30 22 31 19 32 33 34 35 36 37 38 39 41 42 43 44 45 46 1.4389 1.3773 1.3834 1.439 1.2406 1.2818 1.3416 1.4566 1.011 1.5139 1.4052 1.3968 1.091 1.093 1.3995 1.4904 1.4093 1.393 1.3916 1.5045 1.4034 1.0811 1.3932 1.0848 1.3936 1.5085 1.3925 1.0843 1.3984 1.0853 1.5119 1.0847 1.3934 1.084 1.0837 1.0947 1.0914 1.0933 1.095 1.0942 1.092 1.088 1.0924 1.0917 1.0896 1.0924 1.0924 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 4 2 22 22 23 7 7 8 1 1 1 6 6 25 6 6 14 1 1 10 9 9 15 9 9 13 6 6 18 11 11 17 8 8 19 10 10 17 4 4 8 13 13 15 12 12 19 14 14 18 10 10 10 34 34 35 13 13 13 37 37 38 3 3 5 5 5 5 41 41 42 2 2 2 44 44 45 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 23 23 23 23 23 23 24 24 24 24 24 24 9 24 16 23 40 40 8 12 12 6 25 26 25 26 26 14 16 16 10 11 11 15 20 20 13 27 27 18 28 28 17 21 21 19 29 29 17 30 30 8 22 22 15 31 31 19 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 5 16 16 41 42 43 42 43 43 44 45 46 45 46 46 120.0285 110.1977 112.8233 121.5053 118.7225 118.1235 122.0028 119.2796 118.7079 114.3078 103.742 110.1646 109.7656 110.3007 108.2275 119.9331 122.302 117.7644 114.8858 124.0035 121.1053 117.4411 120.5729 121.9752 120.6516 120.6909 118.6551 121.2395 118.9896 119.7664 118.6163 119.6477 121.7358 120.6576 119.2215 120.1187 121.9189 118.608 119.4698 124.7214 114.419 120.8476 120.2604 119.9033 119.8361 119.8337 119.8731 120.2871 119.6112 119.9089 120.4795 111.3445 110.6667 111.4068 108.2835 106.7182 108.2597 110.9707 111.1195 111.3088 107.079 107.9387 108.2553 122.56 122.2943 115.144 108.3732 110.8013 110.4961 109.1772 109.2117 108.7548 105.0801 110.5669 110.4491 110.0998 110.062 110.4593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 7 7 24 4 4 4 2 2 23 23 40 40 22 22 22 40 40 40 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 16 16 6 6 14 14 1 1 11 11 1 1 10 10 9 9 20 20 9 9 9 15 15 15 9 9 27 27 6 6 28 28 11 11 21 21 11 11 11 17 17 17 8 8 29 29 10 10 30 30 4 4 8 8 12 12 32 1 1 1 1 1 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 7 7 7 9 9 4 24 24 24 16 16 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 8 8 8 8 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 10 11 11 11 11 15 15 15 15 20 20 20 20 20 20 13 13 13 13 18 18 18 18 17 17 17 17 21 21 21 21 21 21 19 19 19 19 17 17 17 17 22 22 22 22 19 19 19 6 25 26 10 11 16 44 45 46 8 22 3 16 3 16 41 42 43 41 42 43 1 25 26 1 25 26 14 16 14 16 18 28 18 28 19 29 19 29 4 22 4 22 15 20 15 20 13 27 13 27 17 30 17 30 34 35 36 34 35 36 17 21 17 21 19 32 19 32 15 31 15 31 37 38 39 37 38 39 18 33 18 33 13 31 13 31 3 5 3 5 14 33 14 -69.0147 171.4827 55.8348 176.7355 -2.4236 177.0387 179.2923 60.5256 -62.0461 1.3794 -179.8749 6.9039 -172.6419 171.9926 -7.5532 176.8204 57.0552 -63.5545 11.6455 -108.1196 131.2706 -46.6937 69.3646 -171.4712 134.4546 -109.487 9.6772 -179.9406 -0.2206 -1.0826 178.6374 178.8326 -1.9379 -0.057 179.1724 1.4544 -179.0894 -178.2782 1.178 -72.3645 108.9658 107.3613 -71.3084 -178.4434 0.3835 0.7424 179.5693 178.2452 -1.183 -0.8639 179.7079 -0.0704 179.2702 -178.8797 0.4609 60.1895 -179.3203 -58.8186 -121.0378 -0.5476 119.9541 0.2871 -179.9101 179.7268 -0.4704 0.8454 179.9526 -178.3782 0.7291 0.3776 -179.5037 -179.4209 0.6978 -66.2891 52.7374 173.4755 113.5074 -127.4661 -6.728 -0.662 179.5555 179.8866 0.1042 -0.4902 179.3912 -179.8253 0.0561 -14.6312 164.916 164.168 -16.2848 -0.4825 179.2987 -179.586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0561449349 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 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4.275580 2.460591 8.942704 8.461267 2.483968 0.000000 2.806152 4.970432 4.539741 4.403200 5.189533 5.231417 4.129010 5.402188 2.876260 2.157970 4.174821 6.470609 4.826049 6.737965 3.225979 4.580693 4.433478 7.619561 7.737478 1.091825 6.300017 4.576038 5.732340 5.232225 4.293286 4.570736 4.942829 6.682212 7.135713 3.441817 5.309991 8.564301 8.750720 0.000000 3.824775 5.723769 3.885421 4.786210 4.739231 6.007867 5.232940 5.846103 3.423131 2.138809 4.568356 7.287609 4.812090 7.020326 2.608413 4.804838 3.997877 8.259209 8.143875 1.089190 6.288893 4.240432 4.868183 6.070247 5.586243 5.761354 5.534136 7.664733 7.204678 2.339476 4.659268 9.247990 9.062651 1.757633 0.000000 2.724677 3.976529 2.839606 3.062814 3.911340 4.682903 4.020835 4.408284 2.855250 2.167231 4.181629 6.046051 4.858505 5.621794 3.270809 3.264285 4.479387 6.979024 6.800385 1.090639 6.331681 3.059039 4.513559 4.358709 4.230539 4.789779 4.942189 6.532723 5.813057 3.499908 5.366483 8.012407 7.731340 1.752314 1.758038 0.000000 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2.135626 3.855900 7.159120 3.399727 7.278651 1.085340 5.979106 2.151019 7.977945 8.029914 2.727239 4.684729 5.115852 3.822978 8.537425 6.480460 6.039193 4.936909 7.384985 7.595489 0.000000 5.240123 8.578686 6.845469 7.794762 5.087720 6.382321 6.142968 6.695588 3.865764 3.413633 3.393033 6.772166 2.150853 7.326285 2.154435 6.822849 1.084733 7.417212 7.673924 4.686909 2.749359 6.168944 4.637193 9.692997 7.099176 6.107096 4.280191 6.835253 7.796701 2.472043 0.000000 5.725471 5.789921 7.472524 6.183697 5.963103 3.408424 4.661510 3.878571 5.901610 7.179058 5.210317 2.149530 5.981038 3.393398 7.728034 5.367648 7.217070 1.083952 2.154060 8.135579 5.805652 6.282044 7.145332 7.070017 5.236574 4.641615 4.312469 2.471724 4.293149 8.754327 7.943552 0.000000 6.163759 5.401469 6.328653 5.498812 5.090449 3.894655 5.408118 3.405499 6.386476 7.398016 6.020307 3.397078 6.728744 2.149091 7.960713 4.623092 7.669101 2.155918 1.083745 8.121617 6.828215 5.302093 6.217254 6.714291 5.867359 5.860078 5.461257 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5.228856 8.352103 8.221077 8.089916 6.224362 5.457686 5.338371 6.339595 4.180087 4.838836 2.874370 5.172794 2.158019 6.866389 4.419608 7.119096 3.217495 5.828713 6.646472 6.318017 1.095033 7.167220 6.529696 9.548036 6.377390 4.784619 2.825788 4.771561 7.696166 5.302394 3.446452 5.973587 7.344208 6.635383 6.848143 6.866526 0.000000 5.122305 7.774682 7.388795 7.430669 5.212871 4.804052 5.152366 5.413522 4.119101 4.843784 2.786753 4.446658 2.159231 5.652159 4.481131 6.305141 3.296355 4.762159 5.362286 6.317740 1.094184 6.279702 5.545502 9.101618 6.240509 4.873935 2.660582 4.359102 6.390527 5.389953 3.571547 4.925782 5.928525 6.845142 6.879319 6.621364 1.760715 0.000000 5.841260 8.943400 7.997086 8.433882 5.887807 6.160512 6.222546 6.712937 4.586453 4.860458 3.427141 6.032560 2.159894 7.086667 4.040797 7.339916 2.646851 6.471023 6.983385 6.342784 1.091960 7.040683 5.826996 10.201916 7.296862 5.930238 3.749942 5.908175 7.728285 4.719051 2.407297 6.691428 7.558193 6.906324 6.659418 6.862299 1.768627 1.771486 0.000000 3.137196 4.619927 3.152943 3.752070 1.011024 3.012023 3.611365 2.441093 2.801450 3.211667 3.027748 3.839123 3.586807 2.918365 3.714707 2.520601 3.886194 4.176581 3.782334 3.917907 4.555414 2.031146 2.128884 5.926133 4.358617 4.325974 3.396087 4.610100 3.195584 4.446955 4.698129 5.108645 4.527518 4.702591 4.580207 3.500910 5.364918 4.301429 5.150547 0.000000 4.813787 6.669259 3.833174 5.569829 2.074688 5.260118 5.652444 4.699174 4.010039 3.642936 4.156712 5.972214 3.943454 4.945291 3.379403 4.473826 3.540550 6.187257 5.711278 4.299718 4.839551 3.314446 1.087964 7.852438 6.422836 6.248590 4.869865 6.636204 4.916194 3.642530 3.905217 6.983596 6.218443 5.346868 4.431128 4.091316 5.857310 4.797458 4.957400 2.288738 0.000000 4.387540 6.166656 2.809663 4.909907 2.108361 5.469036 5.509586 4.858461 3.821420 3.037902 4.524622 6.501892 4.587093 5.443442 3.116074 4.117909 3.940713 6.963500 6.489807 3.068191 5.828725 2.749685 1.092419 7.121456 6.064968 6.236038 5.371173 7.157967 5.363118 3.107926 4.467334 7.895416 7.138490 4.146793 3.024260 2.728310 6.715017 5.988217 6.047166 2.791386 1.777040 0.000000 5.416942 6.370011 2.807046 5.114624 2.104063 5.773633 6.241408 4.837009 4.997950 4.567193 5.470657 6.668389 5.543975 4.968708 4.643959 4.210919 5.140097 6.779347 6.000175 4.689968 6.530630 2.786276 1.091720 7.411827 6.784096 7.053699 6.112400 7.498246 4.588520 4.736403 5.570122 7.677249 6.415545 5.721086 4.754383 4.116088 7.515408 6.412234 6.720422 2.899108 1.776852 1.775424 0.000000 5.179649 2.018310 5.863586 3.219346 6.622826 4.685228 4.533570 4.552357 6.522056 7.285529 7.315254 5.522729 8.680521 5.315687 8.634378 4.232635 9.258165 6.152288 6.064584 6.896549 9.664919 5.556240 7.940957 1.089567 3.569738 5.240000 7.041356 5.979202 5.617227 9.329342 10.330247 6.977313 6.835804 6.586493 7.845539 6.214026 9.846279 9.447413 10.646003 6.613509 8.663496 8.051105 8.323425 0.000000 5.440943 2.090093 4.786321 2.591643 6.062865 5.194322 5.179185 4.602554 6.684530 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2085,-.3888,-1.6153;-3.4229,-.4957,-.9432;-1.1534,-2.7449,1.6224;-2.6362,-1.3272,-.1664;.2416,-.9727,1.8307;-1.057,1.4859,-.5957;-.6082,.7718,-1.8529;-1.5896,.793,.5046;1.4837,-.2437,-1.1155;2.1604,-1.4525,-.8568;2.0835,.9866,-.8564;-.9632,2.8781,-.5304;3.3754,1.0522,-.3121;-1.9921,1.4971,1.645;3.4411,-1.3681,-.3191;-1.7539,-.6884,.5093;4.0472,-.1386,-.0422;-1.3867,3.5787,.5969;-1.8989,2.8857,1.6919;1.4975,-2.7747,-1.1322;4.0025,2.3966,-.0386;-.8711,-1.5636,1.3698;1.2669,-1.7274,2.5385;-4.3447,-1.2741,-1.7276;-1.476,.3742,-2.3812;-.0909,1.4665,-2.5195;1.56,1.9099,-1.0618;-.5402,3.4165,-1.3718;-2.3877,.9495,2.4931;3.9749,-2.2876,-.1012;5.0434,-.1124,.3861;-1.303,4.6591,.6241;-2.2208,3.4193,2.5785;1.2344,-2.8758,-2.19;2.1586,-3.6004,-.8633;.5685,-2.881,-.5655;4.1904,2.9384,-.9715;3.3428,3.023,.5695;4.954,2.2912,.4866;.4777,-.0499,1.4919;2.0927,-1.0559,2.7639;1.6333,-2.5537,1.925;.8684,-2.1322,3.4708;-4.9246,-.5437,-2.291;-5.0032,-1.8569,-1.0794;-3.8033,-1.9312,-2.412; 0.3213431 0.2174125 0.1782663 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= 681 681 681 681 681 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= 660 RedAO= T EigKep= 1.01D-06 NBF= 660 NBsUse= 656 1.00D-06 EigRej= 8.73D-07 NBFU= 656 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= 681 681 681 681 681 MxSgAt= 46 MxSgA2= 46. 1 -3.05540660e-02 3.28902999e+00 -7.63275917e-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 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 -0.007393939 -0.008620042 -0.006369192 -0.006742620 0.013899573 -0.009908670 -0.000760707 -0.018757299 0.004553103 0.002258044 -0.015790104 0.005414999 0.003428899 0.004398388 0.001770097 0.000447261 0.000525464 -0.002132207 -0.003954791 0.009598933 -0.005528700 -0.001037679 -0.001178262 -0.000131058 0.007796210 -0.001112827 0.002959310 -0.000747335 -0.002819204 -0.000394217 -0.000700157 0.005789487 -0.000629496 0.001570288 0.002687932 -0.003543982 0.001150244 0.001823526 0.000409851 -0.002405870 -0.001118037 0.004856011 0.002089439 -0.004060371 0.001338060 0.006726170 0.003967208 0.005494463 0.003950297 -0.001445364 0.002030291 0.000373641 0.005126022 -0.000400283 -0.001726408 0.002338385 0.003892231 -0.001405687 -0.003700695 -0.000393032 0.002127533 0.002613212 0.001157381 -0.002877925 0.010454109 -0.004104994 0.005526563 -0.002017118 0.005119970 -0.008845506 -0.005975346 -0.008062437 -0.001241790 -0.001610447 0.000708279 0.001118889 -0.000730701 0.000243474 -0.000752261 -0.000981024 -0.000036945 0.000566115 0.000269893 -0.000956059 -0.000102918 -0.001037155 0.000533850 0.000179830 -0.001179405 0.000134219 0.001037274 0.000053415 0.000785817 0.000074792 0.001554107 0.000009951 -0.000520769 0.000676660 0.001169433 -0.000340503 0.001364164 -0.002263071 0.001185583 -0.001417737 0.000797051 -0.001658937 0.002020190 0.001071815 -0.000379129 0.001533243 -0.001650868 -0.001429835 0.000588237 0.002075750 0.001902967 -0.000855737 0.000431022 -0.000216416 0.001745136 -0.001718780 0.001665363 0.001801695 0.000506498 -0.000116009 -0.001257900 -0.002177306 -0.002070873 -0.001076687 0.000861859 -0.000264841 0.002049335 -0.000537182 -0.000005333 0.000059171 0.002522340 0.002522835 -0.000196020 0.000091353 0.018757299 0.003992327 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -1072.75904383362 -1072.75904494665 -0.000001113035 -1072.75904495197 -0.000000005320 -1072.75904496027 -0.000000008299 -1072.75904496095 -0.000000000679 -1072.75904496087 0.000000000076 -1072.75904496081 0.000000000064 -1072.75904496083 -0.000000000023 -1072.75904496 8 1.068168545122e+03 -6.834965299678e+03 2.526635374414e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245773026 LenY= 4245304486 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) PT483909.100S Mon May 2 02:53:02 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 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 -0.063852 0.110293 -0.467070 -0.217628 -0.073074 0.685608 -0.607987 0.180610 -0.312755 0.430014 -0.128310 -0.105243 0.175585 -0.117248 -0.423115 -0.360790 -0.364391 -0.360415 -0.452371 -0.496643 -0.466950 0.038252 -0.294624 -0.262196 0.227162 0.190033 0.171897 0.155020 0.160046 0.148442 0.144271 0.166824 0.168120 0.177233 0.162628 0.178223 0.163223 0.179288 0.159104 0.330525 0.178181 0.181566 0.178611 0.185589 0.174422 0.173888 -0.00000 -19.18397 -19.15720 -19.10502 -14.38458 -14.35098 -10.29156 -10.23494 -10.23258 -10.22932 -10.21363 -10.20082 -10.19659 -10.19653 -10.18554 -10.18177 -10.18131 -10.18110 -10.18067 -10.17689 -10.16895 -10.16661 -10.16234 -10.15837 -10.15750 -1.11175 -1.06762 -1.05315 -0.93669 -0.90266 -0.86851 -0.85872 -0.79394 -0.77756 -0.77050 -0.74462 -0.73110 -0.71646 -0.69725 -0.69244 -0.65112 -0.63845 -0.61717 -0.61080 -0.59397 -0.58500 -0.57235 -0.53971 -0.53522 -0.51424 -0.49756 -0.49435 -0.48314 -0.47294 -0.47172 -0.46813 -0.46269 -0.45735 -0.45246 -0.44444 -0.43496 -0.42220 -0.42012 -0.41774 -0.40857 -0.40546 -0.39709 -0.39583 -0.39455 -0.39376 -0.38562 -0.37858 -0.37251 -0.36808 -0.36568 -0.35609 -0.35246 -0.34420 -0.32596 -0.32152 -0.29949 -0.29197 -0.27663 -0.27094 -0.26290 -0.25855 -0.24445 -0.22291 -0.06174 -0.03202 -0.02569 -0.01154 -0.00039 0.00342 0.01490 0.01622 0.01997 0.03009 0.03069 0.03477 0.03527 0.03967 0.04471 0.04879 0.05219 0.05416 0.05901 0.06067 0.06275 0.06670 0.07021 0.07736 0.07950 0.08038 0.08544 0.08865 0.09130 0.09609 0.10031 0.10408 0.10459 0.10727 0.10896 0.11049 0.11371 0.12254 0.12574 0.13009 0.13161 0.13416 0.13535 0.13700 0.14036 0.14474 0.14838 0.15143 0.15479 0.15732 0.15848 0.16126 0.16555 0.16865 0.17419 0.17622 0.17712 0.17927 0.18309 0.18752 0.19017 0.19158 0.19312 0.19431 0.19560 0.19909 0.20256 0.20721 0.21097 0.21136 0.21415 0.21541 0.21784 0.21909 0.22101 0.22251 0.22635 0.22996 0.23250 0.23570 0.23765 0.24136 0.24292 0.24403 0.24740 0.24869 0.25187 0.25579 0.25918 0.25960 0.26428 0.26785 0.27034 0.27216 0.27508 0.27688 0.28034 0.28366 0.29063 0.29452 0.29672 0.29983 0.30261 0.30617 0.30686 0.31192 0.31522 0.31877 0.32239 0.32481 0.32688 0.32803 0.33605 0.33660 0.33939 0.34441 0.34922 0.35310 0.35535 0.35783 0.36086 0.36235 0.36756 0.37501 0.37644 0.38118 0.38518 0.38622 0.39450 0.39607 0.40117 0.41809 0.41908 0.42410 0.42838 0.43437 0.44043 0.44193 0.45343 0.46295 0.46827 0.47678 0.48321 0.49252 0.50024 0.50171 0.50611 0.51429 0.51875 0.52206 0.53774 0.54462 0.54779 0.55171 0.55763 0.56056 0.56313 0.57275 0.57427 0.57912 0.58324 0.59102 0.59187 0.59712 0.60108 0.60769 0.61183 0.61828 0.61960 0.62615 0.63444 0.64189 0.64781 0.65138 0.65928 0.66077 0.66839 0.67603 0.67958 0.68611 0.69026 0.69577 0.69838 0.70047 0.70229 0.70637 0.71160 0.71394 0.71551 0.72176 0.72608 0.72877 0.73226 0.73537 0.74302 0.74858 0.75290 0.75745 0.76189 0.76330 0.76921 0.77706 0.78094 0.78445 0.78924 0.79714 0.80234 0.80566 0.80848 0.81686 0.82293 0.83026 0.83771 0.84747 0.86114 0.86315 0.87208 0.87756 0.88583 0.89427 0.90376 0.91271 0.91555 0.93097 0.93717 0.94212 0.95149 0.95578 0.96049 0.96457 0.97562 0.97630 0.98839 0.99671 1.00580 1.01255 1.02262 1.02452 1.03705 1.04012 1.04483 1.04839 1.05109 1.06138 1.06665 1.07307 1.08364 1.09246 1.09984 1.10219 1.11312 1.12314 1.12961 1.14557 1.15617 1.17317 1.17703 1.18213 1.19309 1.20332 1.21124 1.21905 1.22854 1.24379 1.24470 1.26885 1.27690 1.29233 1.30847 1.31186 1.32943 1.34304 1.35956 1.36468 1.37218 1.38018 1.38497 1.39726 1.40761 1.41636 1.41813 1.43781 1.44937 1.45224 1.47038 1.47828 1.48199 1.49644 1.50538 1.51462 1.51807 1.52351 1.53322 1.53864 1.54028 1.55354 1.56219 1.56591 1.56954 1.57106 1.57461 1.57975 1.58257 1.58541 1.59116 1.59358 1.59728 1.60520 1.61534 1.62387 1.62803 1.63252 1.64121 1.64539 1.65052 1.65845 1.66539 1.67342 1.67761 1.68735 1.69564 1.70609 1.71476 1.72902 1.72944 1.73774 1.74702 1.75578 1.76250 1.76661 1.76886 1.78283 1.78309 1.79307 1.80510 1.81421 1.82137 1.82521 1.82669 1.84300 1.84835 1.85636 1.86428 1.87165 1.87870 1.88127 1.89186 1.90648 1.91497 1.92525 1.93097 1.94208 1.94328 1.95423 1.95665 1.96156 1.97294 1.97501 1.98947 1.99111 2.00484 2.01328 2.02112 2.02580 2.03693 2.04395 2.05719 2.06902 2.07647 2.08658 2.09696 2.10577 2.12110 2.12849 2.13190 2.14706 2.15804 2.16078 2.16859 2.17238 2.17449 2.19671 2.21720 2.22608 2.24242 2.28629 2.29342 2.29730 2.30621 2.31871 2.32666 2.33871 2.34489 2.35502 2.38687 2.40208 2.41425 2.43239 2.43495 2.43869 2.44374 2.45467 2.46622 2.47350 2.48730 2.49292 2.50295 2.50945 2.51600 2.52834 2.54255 2.55267 2.56578 2.57639 2.58302 2.59074 2.59255 2.59391 2.61307 2.61704 2.61978 2.63284 2.64356 2.66025 2.66181 2.67180 2.67465 2.69178 2.69926 2.70280 2.71140 2.72069 2.73713 2.74968 2.75239 2.76574 2.77225 2.77789 2.78472 2.79671 2.80340 2.81191 2.81986 2.82228 2.83296 2.83733 2.84614 2.85826 2.87395 2.87568 2.88249 2.88928 2.89853 2.91241 2.91780 2.93081 2.93360 2.94234 2.95327 2.96695 2.96982 2.98149 2.98610 2.98903 3.01861 3.02777 3.03963 3.05746 3.07836 3.08410 3.09197 3.11692 3.12140 3.13337 3.14541 3.15653 3.18137 3.20435 3.21176 3.21942 3.22989 3.23412 3.25512 3.27771 3.30855 3.33069 3.34971 3.37281 3.38661 3.39479 3.42064 3.43468 3.45401 3.47226 3.51558 3.56081 3.58691 3.60214 3.61809 3.64344 3.67984 3.70352 3.71835 3.77735 3.79466 3.79664 3.80568 3.80770 3.82262 3.82667 3.83997 3.85342 3.87660 3.90032 3.92355 3.97441 4.03174 4.04442 4.06347 4.07560 4.09135 4.12533 4.13596 4.18029 4.22895 4.24271 4.28973 4.31276 4.36314 4.37772 4.40015 4.71225 4.85105 4.86267 4.87050 4.99454 5.05591 5.12674 5.20110 5.25803 5.47058 5.47436 5.74766 5.81838 5.82868 23.63511 23.65444 23.87369 23.88588 23.92377 23.93180 23.94278 23.95469 23.96325 23.97616 23.98954 24.00493 24.03087 24.08153 24.08830 24.09978 24.11113 24.18609 24.18899 35.57630 35.62630 49.91832 49.99495 50.04453 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 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 -0.061839 0.053928 -0.478335 -0.186281 -0.059099 0.945558 -0.660851 0.210396 -0.183846 0.397854 0.142838 -0.185499 0.121845 -0.266315 -0.330972 -0.398718 -0.625329 -0.303629 -0.373329 -0.549791 -0.550215 -0.094970 -0.302346 -0.253188 0.232154 0.192746 0.161200 0.159679 0.162982 0.149273 0.146662 0.169152 0.171493 0.177394 0.163193 0.180641 0.177956 0.166906 0.156898 0.345589 0.181596 0.182035 0.180124 0.186423 0.173973 0.174067 -0.00000 9.88620988e-01 3.22027344e+00 -3.73198926e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.5128 8.1851 -0.9486 8.6145 -133.4515 -145.6606 -134.2783 -8.6466 14.0777 7.4035 4.3453 -7.8638 3.5185 -8.6466 14.0777 7.4035 -40.2623 89.5124 1.1929 32.2197 -13.9840 -10.2793 -32.5102 16.8357 -30.2164 -37.4922 -4590.1914 -2968.5242 -1504.1115 137.7332 273.8464 -135.2950 109.7839 84.3344 6.7647 -1308.9287 -1022.6016 -759.6553 63.1858 36.6334 -24.9058 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1072.759045 4.22E-9 5.441E-6 0.6524061,-4.4058503,3.7534442,-7.0086262,11.0132591,4.4186091 C01 [X(C19H22N2O3)] 1.2781871 3.1136277 -0.3979574 0.000011640 0.000003993 -0.000003625 -0.000007880 -0.000007438 -0.000001457 0.000005947 0.000004501 -0.000004137 0.000003376 -0.000002058 0.000004608 0.000005222 0.000006646 0.000007369 -0.000002717 0.000000831 -0.000002595 -0.000002371 0.000005509 0.000005765 0.000000136 -0.000006808 0.000010726 -0.000019254 -0.000008723 -0.000002179 -0.000004870 0.000004418 -0.000006917 0.000015550 0.000006192 0.000003290 -0.000002762 -0.000004305 0.000003510 -0.000006442 0.000008372 -0.000000365 0.000003947 -0.000004684 0.000001975 0.000009493 0.000005270 -0.000005058 -0.000005995 0.000008846 -0.000004928 -0.000000011 -0.000009798 -0.000003021 -0.000004125 0.000000054 0.000007099 0.000000495 -0.000000589 0.000005502 0.000003707 0.000002791 -0.000003854 0.000008192 -0.000006063 -0.000004222 -0.000002117 -0.000018615 0.000006097 0.000003829 -0.000003256 -0.000005808 0.000006901 0.000006325 0.000011311 -0.000003196 0.000000551 0.000003062 -0.000003610 0.000002945 0.000000858 -0.000004862 0.000002253 -0.000002987 -0.000004534 0.000001670 0.000003105 0.000001527 -0.000003716 0.000004623 0.000000422 0.000001552 -0.000007673 0.000000365 0.000003828 -0.000006598 -0.000001433 -0.000001334 0.000005742 0.000000221 -0.000004185 0.000006529 -0.000001914 0.000003120 -0.000003576 0.000001853 0.000000866 -0.000006364 0.000000128 0.000000090 -0.000001043 -0.000006757 0.000008926 -0.000002671 -0.000004662 0.000004888 -0.000004998 -0.000004296 0.000002822 -0.000005724 0.000005245 -0.000003957 -0.000006087 0.000003793 -0.000001040 -0.000001412 0.000004727 -0.000001320 -0.000004557 0.000005461 -0.000003907 -0.000001854 -0.000003343 -0.000000902 0.000005398 -0.000002299 -0.000003314 0.000005004 -0.000002730 -0.000001250 0.000002138 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2899,-.4715,-1.5726;-3.3742,-.2574,-1.149;-1.4763,-2.5943,1.6311;-2.7132,-1.123,-.2961;.0459,-.9361,1.8831;-.8783,1.5349,-.6975;-.4089,.7431,-1.8995;-1.5388,.9264,.3833;1.5369,-.414,-.9907;2.0911,-1.6643,-.6509;2.2195,.7714,-.7269;-.6723,2.916,-.6665;3.4735,.7499,-.0971;-1.9553,1.7004,1.4724;3.336,-1.6664,-.0291;-1.8269,-.5354,.4198;4.0236,-.4818,.2529;-1.1091,3.6877,.4082;-1.749,3.0775,1.4851;1.3391,-2.9366,-.9326;4.1919,2.0471,.1795;-1.0796,-1.4495,1.3642;.9551,-1.7471,2.6814;-4.3041,-.9845,-1.9719;-1.2702,.3998,-2.4744;.2079,1.3695,-2.5489;1.7902,1.7267,-.9946;-.1509,3.3885,-1.4921;-2.4506,1.2167,2.3069;3.775,-2.6185,.2517;4.988,-.5224,.7478;-.9369,4.7579,.4096;-2.0829,3.6661,2.3315;1.139,-3.0526,-2.0026;1.9092,-3.8039,-.595;.369,-2.9468,-.4283;4.486,2.539,-.7536;3.5484,2.7461,.7224;5.0943,1.8825,.7719;.3806,-.048,1.5346;1.8177,-1.1381,2.9434;1.2906,-2.6214,2.1189;.4632,-2.0853,3.5955;-4.7821,-.2291,-2.5949;-5.0507,-1.4886,-1.3539;-3.7758,-1.707,-2.598; Gaussian 16 GINC-CIBELES2-324 APULGAR Optimization dimoxystrobin CONF39 water EM64L-G16RevC.01 132 C1[X(C19H22N2O3)] 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 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2899,-.4715,-1.5726;-3.3742,-.2574,-1.149;-1.4763,-2.5943,1.6311;-2.7132,-1.123,-.2961;.0459,-.9361,1.8831;-.8783,1.5349,-.6975;-.4089,.7431,-1.8995;-1.5388,.9264,.3833;1.5369,-.414,-.9907;2.0911,-1.6643,-.6509;2.2195,.7713,-.7269;-.6723,2.916,-.6665;3.4735,.7499,-.0971;-1.9553,1.7004,1.4724;3.336,-1.6664,-.0291;-1.8269,-.5354,.4198;4.0236,-.4818,.2529;-1.1091,3.6877,.4082;-1.749,3.0775,1.4851;1.3391,-2.9366,-.9326;4.1919,2.0471,.1795;-1.0796,-1.4495,1.3642;.9551,-1.7471,2.6814;-4.3041,-.9845,-1.9719;-1.2702,.3998,-2.4744;.2079,1.3695,-2.5489;1.7902,1.7267,-.9946;-.1509,3.3885,-1.4921;-2.4506,1.2167,2.3069;3.775,-2.6185,.2517;4.988,-.5224,.7478;-.9369,4.7579,.4096;-2.0829,3.6661,2.3315;1.139,-3.0526,-2.0026;1.9092,-3.8039,-.595;.369,-2.9468,-.4283;4.486,2.539,-.7536;3.5484,2.7461,.7224;5.0943,1.8825,.7719;.3806,-.048,1.5346;1.8177,-1.1381,2.9434;1.2906,-2.6214,2.1189;.4632,-2.0853,3.5955;-4.7821,-.2291,-2.5949;-5.0507,-1.4886,-1.3539;-3.7758,-1.707,-2.598; Optimization dimoxystrobin CONF39 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/water/CONF39/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 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 20 20 20 21 21 21 23 23 23 24 24 24 7 9 4 24 22 16 22 23 40 7 8 12 25 26 14 16 10 11 15 20 13 27 18 28 17 21 19 29 17 30 22 31 19 32 33 34 35 36 37 38 39 41 42 43 44 45 46 1.4389 1.3773 1.3834 1.439 1.2406 1.2818 1.3416 1.4566 1.011 1.5139 1.4052 1.3968 1.091 1.093 1.3995 1.4904 1.4093 1.393 1.3916 1.5045 1.4034 1.0811 1.3932 1.0848 1.3936 1.5085 1.3925 1.0843 1.3984 1.0853 1.5119 1.0847 1.3934 1.084 1.0837 1.0947 1.0914 1.0933 1.095 1.0942 1.092 1.088 1.0924 1.0917 1.0896 1.0924 1.0924 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 7 4 2 22 22 23 7 7 8 1 1 1 6 6 25 6 6 14 1 1 10 9 9 15 9 9 13 6 6 18 11 11 17 8 8 19 10 10 17 4 4 8 13 13 15 12 12 19 14 14 18 10 10 10 34 34 35 13 13 13 37 37 38 3 3 5 5 5 5 41 41 42 2 2 2 44 44 45 1 2 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 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 23 23 23 23 23 23 24 24 24 24 24 24 9 24 16 23 40 40 8 12 12 6 25 26 25 26 26 14 16 16 10 11 11 15 20 20 13 27 27 18 28 28 17 21 21 19 29 29 17 30 30 8 22 22 15 31 31 19 32 32 18 33 33 34 35 36 35 36 36 37 38 39 38 39 39 5 16 16 41 42 43 42 43 43 44 45 46 45 46 46 120.0285 110.1977 112.8233 121.5053 118.7225 118.1235 122.0028 119.2796 118.7079 114.3078 103.742 110.1646 109.7656 110.3007 108.2275 119.9331 122.302 117.7644 114.8858 124.0035 121.1053 117.4411 120.5729 121.9752 120.6516 120.6909 118.6551 121.2395 118.9896 119.7664 118.6163 119.6477 121.7358 120.6576 119.2215 120.1187 121.9189 118.608 119.4698 124.7214 114.419 120.8476 120.2604 119.9033 119.8361 119.8337 119.8731 120.2871 119.6112 119.9089 120.4795 111.3445 110.6667 111.4068 108.2835 106.7182 108.2597 110.9707 111.1195 111.3088 107.079 107.9387 108.2553 122.56 122.2943 115.144 108.3732 110.8013 110.4961 109.1772 109.2117 108.7548 105.0801 110.5669 110.4491 110.0998 110.062 110.4593 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 9 7 7 24 4 4 4 2 2 23 23 40 40 22 22 22 40 40 40 8 8 8 12 12 12 7 7 12 12 7 7 8 8 6 6 16 16 6 6 14 14 1 1 11 11 1 1 10 10 9 9 20 20 9 9 9 15 15 15 9 9 27 27 6 6 28 28 11 11 21 21 11 11 11 17 17 17 8 8 29 29 10 10 30 30 4 4 8 8 12 12 32 32 1 1 1 1 1 2 2 2 2 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 7 7 7 9 9 4 24 24 24 16 16 22 22 22 22 23 23 23 23 23 23 7 7 7 7 7 7 8 8 8 8 12 12 12 12 14 14 14 14 16 16 16 16 10 10 10 10 11 11 11 11 15 15 15 15 20 20 20 20 20 20 13 13 13 13 18 18 18 18 17 17 17 17 21 21 21 21 21 21 19 19 19 19 17 17 17 17 22 22 22 22 19 19 19 19 6 25 26 10 11 16 44 45 46 8 22 3 16 3 16 41 42 43 41 42 43 1 25 26 1 25 26 14 16 14 16 18 28 18 28 19 29 19 29 4 22 4 22 15 20 15 20 13 27 13 27 17 30 17 30 34 35 36 34 35 36 17 21 17 21 19 32 19 32 15 31 15 31 37 38 39 37 38 39 18 33 18 33 13 31 13 31 3 5 3 5 14 33 14 33 -69.0147 171.4827 55.8348 176.7355 -2.4236 177.0387 179.2923 60.5256 -62.0461 1.3794 -179.8749 6.9039 -172.6419 171.9926 -7.5532 176.8204 57.0552 -63.5545 11.6455 -108.1196 131.2706 -46.6937 69.3646 -171.4712 134.4546 -109.487 9.6772 -179.9406 -0.2206 -1.0826 178.6374 178.8326 -1.9379 -0.057 179.1724 1.4544 -179.0894 -178.2782 1.178 -72.3645 108.9658 107.3613 -71.3084 -178.4434 0.3835 0.7424 179.5693 178.2452 -1.183 -0.8639 179.7079 -0.0704 179.2702 -178.8797 0.4609 60.1895 -179.3203 -58.8186 -121.0378 -0.5476 119.9541 0.2871 -179.9101 179.7268 -0.4704 0.8454 179.9526 -178.3782 0.7291 0.3776 -179.5037 -179.4209 0.6978 -66.2891 52.7374 173.4755 113.5074 -127.4661 -6.728 -0.662 179.5555 179.8866 0.1042 -0.4902 179.3912 -179.8253 0.0561 -14.6312 164.916 164.168 -16.2848 -0.4825 179.2987 -179.586 0.1951 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00033 0.00118 0.00120 0.00361 0.00410 0.00493 0.00625 0.00869 0.01234 0.01551 0.01585 0.01619 0.01723 0.01742 0.01772 0.01914 0.02077 0.02106 0.02156 0.02298 0.02384 0.02457 0.02491 0.02572 0.02724 0.02754 0.02766 0.02871 0.03443 0.04758 0.05490 0.05586 0.05601 0.05653 0.05749 0.05884 0.05974 0.05998 0.06122 0.08274 0.08301 0.08941 0.09765 0.10502 0.10859 0.11406 0.11804 0.11831 0.11951 0.12007 0.12117 0.12200 0.12447 0.12559 0.12724 0.12977 0.14317 0.14423 0.14592 0.14982 0.15625 0.16983 0.17206 0.17638 0.17785 0.18001 0.18336 0.18554 0.18663 0.18797 0.18967 0.18992 0.19140 0.19243 0.19345 0.19963 0.20423 0.22415 0.22568 0.23064 0.23658 0.27055 0.27879 0.28666 0.28877 0.29359 0.30372 0.31596 0.32120 0.32789 0.32818 0.32978 0.33272 0.33359 0.33421 0.33433 0.33514 0.33590 0.33941 0.34213 0.34225 0.34418 0.34465 0.34874 0.34989 0.35451 0.35538 0.35627 0.35667 0.35720 0.35888 0.35930 0.36138 0.36791 0.39150 0.40255 0.40468 0.41338 0.43031 0.45520 0.45772 0.45935 0.46136 0.46432 0.47453 0.48043 0.49863 0.50028 0.66223 0.71748 0.79822 1.07454 Angle between quadratic step and forces= 76.75 degrees. 1 2 0.00052167 0.00000014 0.00000008 0.00000001 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 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 2.71912 2.60271 2.61419 2.71924 2.34444 2.42231 2.53516 2.75255 1.91056 2.86091 2.65547 2.63958 2.06164 2.06546 2.64458 2.81647 2.66311 2.63245 2.62975 2.84306 2.65196 2.04289 2.63284 2.04995 2.63359 2.85066 2.63148 2.04901 2.64262 2.05099 2.85711 2.04985 2.63314 2.04837 2.04798 2.06862 2.06254 2.06613 2.06931 2.06771 2.06350 2.05595 2.06437 2.06305 2.05898 2.06440 2.06430 2.09489 1.92331 1.96914 2.12067 2.07210 2.06164 2.12935 2.08182 2.07184 1.99505 1.81064 1.92273 1.91577 1.92511 1.88893 2.09323 2.13457 2.05538 2.00513 2.16427 2.11369 2.04973 2.10439 2.12887 2.10577 2.10645 2.07092 2.11603 2.07676 2.09032 2.07024 2.08825 2.12469 2.10587 2.08081 2.09647 2.12789 2.07010 2.08514 2.17680 1.99699 2.10919 2.09894 2.09271 2.09154 2.09149 2.09218 2.09941 2.08761 2.09280 2.10276 1.94333 1.93150 1.94441 1.88990 1.86258 1.88949 1.93680 1.93940 1.94271 1.86888 1.88389 1.88941 2.13908 2.13444 2.00964 1.89147 1.93385 1.92852 1.90550 1.90610 1.89813 1.83399 1.92976 1.92770 1.92160 1.92094 1.92788 -1.20453 2.99294 0.97450 3.08462 -0.04230 3.08991 3.12924 1.05637 -1.08291 0.02408 -3.13941 0.12050 -3.01317 3.00184 -0.13183 3.08610 0.99580 -1.10924 0.20325 -1.88704 2.29110 -0.81496 1.21064 -2.99274 2.34668 -1.91091 0.16890 -3.14056 -0.00385 -0.01890 3.11781 3.12122 -0.03382 -0.00100 3.12715 0.02538 -3.12570 -3.11154 0.02056 -1.26300 1.90181 1.87381 -1.24457 -3.11443 0.00669 0.01296 3.13408 3.11097 -0.02065 -0.01508 3.13649 -0.00123 3.12886 -3.12204 0.00804 1.05050 -3.12973 -1.02658 -2.11251 -0.00956 2.09359 0.00501 -3.14002 3.13682 -0.00821 0.01475 3.14077 -3.11329 0.01273 0.00659 -3.13293 -3.13149 0.01218 -1.15696 0.92044 3.02772 1.98108 -2.22470 -0.11743 -0.01155 3.13383 3.13961 0.00182 -0.00856 3.13097 -3.13854 0.00098 -0.25536 2.87833 2.86527 -0.28422 -0.00842 3.12935 -3.13437 0.00341 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00003 -0.00000 -0.00004 -0.00003 -0.00000 0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00004 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00006 -0.00005 -0.00004 0.00005 -0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00004 0.00005 0.00002 -0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00007 -0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00003 -0.00008 0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00032 0.00031 0.00031 -0.00043 -0.00051 -0.00017 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 0.00017 0.00015 -0.00051 -0.00053 0.00091 0.00087 0.00088 0.00159 0.00156 0.00156 0.00002 0.00002 0.00002 -0.00006 -0.00007 -0.00006 -0.00011 -0.00011 -0.00003 -0.00003 0.00008 0.00008 0.00000 0.00000 0.00003 0.00001 0.00003 0.00001 0.00047 0.00046 0.00047 0.00046 -0.00004 -0.00010 0.00004 -0.00002 0.00001 -0.00001 -0.00008 -0.00010 0.00003 0.00000 0.00009 0.00006 -0.00075 -0.00071 -0.00074 -0.00081 -0.00077 -0.00080 0.00005 -0.00001 0.00007 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00008 0.00005 0.00008 -0.00003 -0.00000 0.00001 -0.00010 -0.00007 -0.00001 -0.00001 0.00002 0.00001 -0.00006 -0.00003 -0.00003 0.00000 -0.00047 -0.00045 -0.00046 -0.00044 -0.00002 -0.00001 0.00002 0.00002 0.00001 -0.00003 -0.00000 -0.00004 -0.00003 -0.00000 0.00004 0.00000 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00000 -0.00000 -0.00003 -0.00001 0.00002 0.00002 -0.00001 -0.00003 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00002 -0.00000 0.00004 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00002 0.00001 -0.00006 -0.00005 -0.00004 0.00005 -0.00004 -0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00004 -0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00004 0.00002 0.00002 -0.00000 -0.00001 -0.00001 -0.00004 0.00005 0.00002 -0.00000 -0.00002 0.00001 -0.00002 0.00001 0.00007 -0.00004 -0.00003 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 0.00002 0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00001 -0.00003 0.00003 -0.00008 0.00004 0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00004 -0.00005 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00002 -0.00001 -0.00002 -0.00002 0.00032 0.00031 0.00031 -0.00043 -0.00051 -0.00017 -0.00001 -0.00001 -0.00002 -0.00004 -0.00003 0.00017 0.00015 -0.00051 -0.00053 0.00091 0.00087 0.00088 0.00159 0.00156 0.00156 0.00002 0.00002 0.00002 -0.00006 -0.00007 -0.00006 -0.00011 -0.00011 -0.00003 -0.00003 0.00008 0.00008 0.00000 0.00000 0.00003 0.00001 0.00003 0.00001 0.00047 0.00046 0.00047 0.00046 -0.00004 -0.00010 0.00004 -0.00002 0.00001 -0.00001 -0.00008 -0.00010 0.00003 0.00000 0.00009 0.00006 -0.00075 -0.00071 -0.00074 -0.00081 -0.00077 -0.00080 0.00005 -0.00001 0.00007 0.00000 0.00002 -0.00001 0.00002 -0.00001 0.00002 -0.00001 0.00008 0.00005 0.00008 -0.00003 -0.00000 0.00001 -0.00010 -0.00007 -0.00001 -0.00001 0.00002 0.00001 -0.00006 -0.00003 -0.00003 0.00000 -0.00047 -0.00045 -0.00046 -0.00044 -0.00002 -0.00001 0.00002 0.00002 2.71914 2.60267 2.61419 2.71920 2.34441 2.42231 2.53520 2.75255 1.91057 2.86090 2.65548 2.63957 2.06163 2.06547 2.64458 2.81645 2.66309 2.63247 2.62977 2.84306 2.65193 2.04290 2.63284 2.04995 2.63361 2.85065 2.63148 2.04902 2.64260 2.05099 2.85715 2.04985 2.63313 2.04837 2.04798 2.06861 2.06254 2.06614 2.06932 2.06772 2.06349 2.05596 2.06438 2.06304 2.05899 2.06440 2.06430 2.09490 1.92333 1.96915 2.12061 2.07205 2.06160 2.12940 2.08179 2.07183 1.99506 1.81062 1.92273 1.91578 1.92510 1.88893 2.09321 2.13461 2.05535 2.00517 2.16425 2.11367 2.04974 2.10440 2.12886 2.10579 2.10641 2.07094 2.11605 2.07676 2.09031 2.07024 2.08821 2.12474 2.10589 2.08080 2.09645 2.12789 2.07008 2.08516 2.17687 1.99695 2.10916 2.09893 2.09270 2.09155 2.09149 2.09217 2.09942 2.08760 2.09280 2.10277 1.94335 1.93151 1.94440 1.88992 1.86257 1.88947 1.93682 1.93937 1.94274 1.86880 1.88393 1.88943 2.13910 2.13443 2.00963 1.89148 1.93388 1.92847 1.90551 1.90610 1.89814 1.83400 1.92978 1.92772 1.92159 1.92093 1.92786 -1.20422 2.99324 0.97481 3.08419 -0.04281 3.08974 3.12923 1.05636 -1.08292 0.02404 -3.13944 0.12067 -3.01302 3.00132 -0.13236 3.08700 0.99667 -1.10836 0.20484 -1.88549 2.29266 -0.81494 1.21066 -2.99271 2.34661 -1.91098 0.16884 -3.14067 -0.00396 -0.01893 3.11778 3.12130 -0.03374 -0.00099 3.12715 0.02542 -3.12569 -3.11151 0.02057 -1.26253 1.90227 1.87428 -1.24410 -3.11447 0.00659 0.01300 3.13405 3.11097 -0.02065 -0.01516 3.13640 -0.00120 3.12886 -3.12195 0.00811 1.04975 -3.13044 -1.02732 -2.11332 -0.01033 2.09279 0.00506 -3.14004 3.13689 -0.00821 0.01477 3.14075 -3.11327 0.01271 0.00661 -3.13294 -3.13140 0.01223 -1.15689 0.92041 3.02772 1.98108 -2.22480 -0.11750 -0.01157 3.13382 3.13963 0.00183 -0.00862 3.13094 -3.13857 0.00098 -0.25584 2.87787 2.86481 -0.28467 -0.00844 3.12934 -3.13435 0.00343 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000011 0.000002 0.001949 0.000522 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.711430e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 660 A 660 1040 684 87 87 2167.4441397984 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 -0.0556841696 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 3.694653 0.000000 4.229565 4.097833 0.000000 3.327501 1.383372 2.721874 0.000000 3.495330 4.620746 2.265029 3.520808 0.000000 2.481092 3.105723 4.778078 3.254539 3.690407 0.000000 1.438898 3.218199 4.974191 3.370868 4.163489 1.513928 0.000000 3.020571 2.667987 3.735854 2.457797 2.868714 1.405212 2.553715 0.000000 1.377294 4.916113 4.550518 4.364447 3.279453 3.117197 2.439439 3.625545 0.000000 2.348720 5.665347 4.335720 4.847635 3.336878 4.365081 3.688423 4.577955 1.409255 0.000000 2.446104 5.703150 5.526922 5.301469 3.801609 3.190638 2.878292 3.921939 1.393032 2.440267 0.000000 3.636263 4.195637 6.024058 4.540461 4.674940 1.396803 2.512266 2.410668 4.009349 5.349453 3.600882 0.000000 3.715362 7.000806 6.218575 6.466971 4.302605 4.462555 4.280365 5.038351 2.429663 2.836585 1.403359 4.712159 0.000000 4.362281 3.566229 4.324246 3.416587 3.335275 2.428094 3.831065 1.399454 4.767857 5.674727 4.809228 2.774592 5.730458 0.000000 3.617861 6.947366 5.174509 6.079399 3.874948 5.334326 4.829954 5.536856 2.393758 1.391605 2.770583 6.121454 2.421153 6.448831 0.000000 2.907697 2.220914 2.414396 1.281830 2.410246 2.536595 3.004084 1.490414 3.649640 4.215659 4.404145 3.798103 5.478479 2.474481 5.304421 0.000000 4.156074 7.532761 6.050685 6.789425 4.322769 5.385026 5.077428 5.739373 2.781138 2.439249 2.405211 5.868791 1.393636 6.480425 1.398413 5.853166 0.000000 4.814548 4.808272 6.410524 5.119757 4.988901 2.431197 3.806119 2.794651 5.077622 6.325163 4.568757 1.393239 5.466873 2.407935 6.972625 4.283737 6.614696 0.000000 5.108944 4.549845 5.680231 4.663236 4.414565 2.810931 4.324380 2.425894 5.395974 6.464764 5.095081 2.411273 5.932553 1.392520 7.117189 3.767452 6.892709 1.393397 0.000000 2.754463 5.425830 3.823116 4.485002 3.688260 4.996590 4.186937 4.993704 2.531064 1.504484 3.816610 6.194374 4.340947 6.175637 2.533264 4.197464 3.825963 7.188429 7.179873 0.000000 4.963771 8.020036 7.468495 7.612850 5.384345 5.170885 5.214426 5.842787 3.804650 4.344920 2.517813 5.013131 1.508503 6.291186 3.816629 6.553896 2.535634 5.553772 6.169253 5.849206 0.000000 3.384756 3.605855 1.240622 2.351885 1.341550 3.632837 3.988591 2.611148 3.669355 3.762989 4.493247 4.831934 5.263428 3.271138 4.635326 1.511917 5.311717 5.225554 4.577815 3.651980 6.435757 0.000000 4.490663 5.969402 2.780742 4.765582 1.456587 5.054628 5.389445 4.318369 3.949725 3.521642 4.422426 5.966709 4.505287 4.670842 3.608668 3.784523 4.112725 6.242267 5.658573 3.824127 5.579655 2.442073 0.000000 4.639796 1.438962 4.854891 2.314928 5.812603 4.439335 4.261744 4.104364 5.950303 6.565495 6.869594 5.487080 8.186215 4.958704 7.912733 3.472536 8.634436 6.140238 5.914295 6.061097 9.273714 4.662949 7.063592 0.000000 2.001613 2.571952 5.085492 3.024244 4.743914 2.144594 1.090971 2.918205 3.277743 4.345574 3.920502 3.155538 5.317586 4.211606 5.609470 3.092078 6.019964 4.375557 4.803770 4.507466 6.292197 4.265073 6.011945 3.372428 0.000000 2.085510 4.175847 6.001750 4.452031 4.998501 2.152862 1.092997 3.441688 2.715704 4.043877 2.779254 2.590385 4.130268 4.578145 5.035011 4.072185 5.083015 3.981565 4.797837 4.736529 4.876022 4.991689 6.134152 5.121796 1.769412 0.000000 2.723408 5.534526 6.019586 5.374830 4.291200 2.691803 2.573388 3.690707 2.155571 3.421651 1.081050 2.754348 2.143151 4.485003 3.851607 4.494596 3.379626 3.770889 4.527604 4.685467 2.692478 4.887550 5.126187 6.741391 3.649181 2.246546 0.000000 3.885964 4.878493 6.877895 5.324400 5.489355 2.143955 2.689041 3.391937 4.190365 5.591574 3.613078 1.084788 4.695199 3.859209 6.312819 4.675647 5.954108 2.149084 3.393206 6.522316 4.842904 5.694518 6.709395 6.050001 3.339192 2.306947 2.603314 0.000000 5.040893 3.868995 3.991254 3.509730 3.323639 3.405831 4.699608 2.148423 5.425278 6.138090 5.586807 3.858846 6.410342 1.084291 6.874206 2.649499 7.001403 3.392745 2.151769 6.488957 7.024118 3.142803 4.530262 5.156406 4.992087 5.538015 5.398573 4.943420 0.000000 4.481482 7.658184 5.429537 6.680823 4.404409 6.309059 5.782133 6.389090 3.378257 2.135626 3.855900 7.159120 3.399727 7.278651 1.085340 5.979106 2.151019 7.977945 8.029914 2.727239 4.684729 5.115852 3.822978 8.537425 6.480460 6.039193 4.936909 7.384985 7.595489 0.000000 5.240123 8.578686 6.845469 7.794762 5.087720 6.382321 6.142968 6.695588 3.865764 3.413633 3.393033 6.772166 2.150853 7.326285 2.154435 6.822849 1.084733 7.417212 7.673924 4.686909 2.749359 6.168944 4.637193 9.692997 7.099176 6.107096 4.280191 6.835253 7.796701 2.472043 0.000000 5.725471 5.789921 7.472524 6.183697 5.963103 3.408424 4.661510 3.878571 5.901610 7.179058 5.210317 2.149530 5.981038 3.393398 7.728034 5.367648 7.217070 1.083952 2.154060 8.135579 5.805652 6.282044 7.145332 7.070017 5.236574 4.641615 4.312469 2.471724 4.293149 8.754327 7.943552 0.000000 6.163759 5.401469 6.328653 5.498812 5.090449 3.894655 5.408118 3.405499 6.386476 7.398016 6.020307 3.397078 6.728744 2.149091 7.960713 4.623092 7.669101 2.155918 1.083745 8.121617 6.828215 5.302093 6.217254 6.714291 5.867359 5.860078 5.461257 4.292946 2.476989 8.839495 8.369508 2.489782 0.000000 2.750975 5.376807 4.500373 4.634087 4.557805 5.178530 4.100454 5.356840 2.853880 2.158852 4.173435 6.378926 4.851731 6.651351 3.262357 4.582692 4.474032 7.503184 7.621133 1.094669 6.331600 4.339031 4.866033 5.822853 4.236270 4.551974 4.927621 6.588821 7.048675 3.495598 5.364856 8.433988 8.620095 0.000000 3.831805 6.387382 4.228472 5.351923 4.223439 6.023512 5.267873 5.934792 3.433195 2.147976 4.587641 7.199100 4.840591 7.035976 2.631462 5.066723 4.028074 8.138862 8.066095 1.091447 6.328101 4.279533 3.984405 6.960674 5.595740 5.785898 5.546260 7.535250 7.255024 2.367146 4.695774 9.078222 8.961141 1.771779 0.000000 2.728140 4.665184 2.787606 3.583842 3.080677 4.659790 4.047830 4.393266 2.845277 2.158618 4.163925 5.959399 4.838675 5.532775 3.256025 3.369969 4.460493 6.848518 6.666277 1.093348 6.318492 2.748389 3.384294 5.298307 4.251296 4.811827 4.917519 6.445055 5.724250 3.488723 5.347540 7.859443 7.573627 1.755647 1.770443 0.000000 5.228856 8.352103 8.221077 8.089916 6.224362 5.457686 5.338371 6.339595 4.180087 4.838836 2.874370 5.172794 2.158019 6.866389 4.419608 7.119096 3.217495 5.828713 6.646472 6.318017 1.095033 7.167220 6.529696 9.548036 6.377390 4.784619 2.825788 4.771561 7.696166 5.302394 3.446452 5.973587 7.344208 6.635383 6.848143 6.866526 0.000000 5.122305 7.774682 7.388795 7.430669 5.212871 4.804052 5.152366 5.413522 4.119101 4.843784 2.786753 4.446658 2.159231 5.652159 4.481131 6.305141 3.296355 4.762159 5.362286 6.317740 1.094184 6.279702 5.545502 9.101618 6.240509 4.873935 2.660582 4.359102 6.390527 5.389953 3.571547 4.925782 5.928525 6.845142 6.879319 6.621364 1.760715 0.000000 5.841260 8.943400 7.997086 8.433882 5.887807 6.160512 6.222546 6.712937 4.586453 4.860458 3.427141 6.032560 2.159894 7.086667 4.040797 7.339916 2.646851 6.471023 6.983385 6.342784 1.091960 7.040683 5.826996 10.201916 7.296862 5.930238 3.749942 5.908175 7.728285 4.719051 2.407297 6.691428 7.558193 6.906324 6.659418 6.862299 1.768627 1.771486 0.000000 3.137196 4.619927 3.152943 3.752070 1.011024 3.012023 3.611365 2.441093 2.801450 3.211667 3.027748 3.839123 3.586807 2.918365 3.714707 2.520601 3.886194 4.176581 3.782334 3.917907 4.555414 2.031146 2.128884 5.926133 4.358617 4.325974 3.396087 4.610100 3.195584 4.446955 4.698129 5.108645 4.527518 4.702591 4.580207 3.500910 5.364918 4.301429 5.150547 0.000000 4.813787 6.669259 3.833174 5.569829 2.074688 5.260118 5.652444 4.699174 4.010039 3.642936 4.156712 5.972214 3.943454 4.945291 3.379403 4.473826 3.540550 6.187257 5.711278 4.299718 4.839551 3.314446 1.087964 7.852438 6.422836 6.248590 4.869865 6.636204 4.916194 3.642530 3.905217 6.983596 6.218443 5.346868 4.431128 4.091316 5.857310 4.797458 4.957400 2.288738 0.000000 4.387540 6.166656 2.809663 4.909907 2.108361 5.469036 5.509586 4.858461 3.821420 3.037902 4.524622 6.501892 4.587093 5.443442 3.116074 4.117909 3.940713 6.963500 6.489807 3.068191 5.828725 2.749685 1.092419 7.121456 6.064968 6.236038 5.371173 7.157967 5.363118 3.107926 4.467334 7.895416 7.138490 4.146793 3.024260 2.728310 6.715017 5.988217 6.047166 2.791386 1.777040 0.000000 5.416942 6.370011 2.807046 5.114624 2.104063 5.773633 6.241408 4.837009 4.997950 4.567193 5.470657 6.668389 5.543975 4.968708 4.643959 4.210919 5.140097 6.779347 6.000175 4.689968 6.530630 2.786276 1.091720 7.411827 6.784096 7.053699 6.112400 7.498246 4.588520 4.736403 5.570122 7.677249 6.415545 5.721086 4.754383 4.116088 7.515408 6.412234 6.720422 2.899108 1.776852 1.775424 0.000000 5.179649 2.018310 5.863586 3.219346 6.622826 4.685228 4.533570 4.552357 6.522056 7.285529 7.315254 5.522729 8.680521 5.315687 8.634378 4.232635 9.258165 6.152288 6.064584 6.896549 9.664919 5.556240 7.940957 1.089567 3.569738 5.240000 7.041356 5.979202 5.617227 9.329342 10.330247 6.977313 6.835804 6.586493 7.845539 6.214026 9.846279 9.447413 10.646003 6.613509 8.663496 8.051105 8.323425 0.000000 5.440943 2.090093 4.786321 2.591643 6.062865 5.194322 5.179185 4.602554 6.684530 7.178388 7.639131 6.248442 8.902319 5.266767 8.492525 3.800917 9.270248 6.740560 6.309498 6.565297 10.013868 4.812317 7.240121 1.092432 4.371871 6.103243 7.567331 6.914686 5.242123 9.041448 10.301726 7.684538 6.997234 6.417062 7.374051 5.688261 10.369625 9.807566 10.899732 6.317989 8.109499 7.318117 7.433366 1.788480 0.000000 4.371227 2.088604 4.894907 2.601783 5.939700 4.745242 4.222173 4.563724 5.699124 6.181626 6.751829 5.893636 8.052475 5.611844 7.561623 3.778613 8.393970 6.726948 6.608398 5.517876 9.235371 4.799400 7.089060 1.092379 3.275942 5.033624 6.733590 6.350385 5.861914 8.121965 9.455234 7.674689 7.485801 5.130276 6.381855 4.839828 9.470319 9.192364 10.144922 6.091464 7.894163 6.982348 7.514730 1.788023 1.794701 0.000000 C19H22N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2085,-.3888,-1.6153;-3.4229,-.4957,-.9432;-1.1534,-2.7449,1.6224;-2.6362,-1.3272,-.1664;.2416,-.9727,1.8307;-1.057,1.4859,-.5957;-.6082,.7718,-1.8529;-1.5896,.793,.5046;1.4837,-.2437,-1.1155;2.1604,-1.4525,-.8568;2.0835,.9866,-.8564;-.9632,2.8781,-.5304;3.3754,1.0522,-.3121;-1.9921,1.4971,1.645;3.4411,-1.3681,-.3191;-1.7539,-.6884,.5093;4.0472,-.1386,-.0422;-1.3867,3.5787,.5969;-1.8989,2.8857,1.6919;1.4975,-2.7747,-1.1322;4.0025,2.3966,-.0386;-.8711,-1.5636,1.3698;1.2669,-1.7274,2.5385;-4.3447,-1.2741,-1.7276;-1.476,.3742,-2.3812;-.0909,1.4665,-2.5195;1.56,1.9099,-1.0618;-.5402,3.4165,-1.3718;-2.3877,.9495,2.4931;3.9749,-2.2876,-.1012;5.0434,-.1124,.3861;-1.303,4.6591,.6241;-2.2208,3.4193,2.5785;1.2344,-2.8758,-2.19;2.1586,-3.6004,-.8633;.5685,-2.881,-.5655;4.1904,2.9384,-.9715;3.3428,3.023,.5695;4.954,2.2912,.4866;.4777,-.0499,1.4919;2.0927,-1.0559,2.7639;1.6333,-2.5537,1.925;.8684,-2.1322,3.4708;-4.9246,-.5437,-2.291;-5.0032,-1.8569,-1.0794;-3.8033,-1.9312,-2.412; 0.3213431 0.2174125 0.1782663 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= 660 RedAO= T EigKep= 1.01D-06 NBF= 660 NBsUse= 656 1.00D-06 EigRej= 8.73D-07 NBFU= 656 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= 681 681 681 681 681 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1072.75904496104 -1072.75904496 1 1.068168545545e+03 -6.834965297898e+03 2.526635372212e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245773026 LenY= 4245304486 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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 14220 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= 810000000 NMat= 138 IRICut= 345 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 141 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 138 vectors produced by pass 0 Test12= 4.95D-14 1.00D-09 XBig12= 3.00D+02 5.76D+00. AX will form 138 AO Fock derivatives at one time. 138 vectors produced by pass 1 Test12= 4.95D-14 1.00D-09 XBig12= 5.12D+01 9.58D-01. 138 vectors produced by pass 2 Test12= 4.95D-14 1.00D-09 XBig12= 3.51D-01 5.21D-02. 138 vectors produced by pass 3 Test12= 4.95D-14 1.00D-09 XBig12= 1.82D-03 5.53D-03. 138 vectors produced by pass 4 Test12= 4.95D-14 1.00D-09 XBig12= 4.35D-06 1.71D-04. 121 vectors produced by pass 5 Test12= 4.95D-14 1.00D-09 XBig12= 7.21D-09 5.99D-06. 47 vectors produced by pass 6 Test12= 4.95D-14 1.00D-09 XBig12= 9.44D-12 3.05D-07. 3 vectors produced by pass 7 Test12= 4.95D-14 1.00D-09 XBig12= 1.37D-14 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 861 with 141 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 371.33 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.776 16.780 414.718 37.603 8.347 324.486 377.570 22.061 429.609 37.044 7.996 339.862 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT161266.900S Mon May 2 05:07:34 2022 -19.18397 -19.15720 -19.10502 -14.38458 -14.35098 -10.29156 -10.23494 -10.23258 -10.22932 -10.21363 -10.20082 -10.19659 -10.19653 -10.18554 -10.18177 -10.18131 -10.18110 -10.18067 -10.17689 -10.16895 -10.16661 -10.16234 -10.15837 -10.15750 -1.11175 -1.06762 -1.05315 -0.93669 -0.90266 -0.86851 -0.85872 -0.79394 -0.77756 -0.77050 -0.74462 -0.73110 -0.71646 -0.69725 -0.69244 -0.65112 -0.63845 -0.61717 -0.61080 -0.59397 -0.58500 -0.57235 -0.53971 -0.53522 -0.51424 -0.49756 -0.49435 -0.48314 -0.47294 -0.47172 -0.46813 -0.46269 -0.45735 -0.45246 -0.44444 -0.43496 -0.42220 -0.42012 -0.41774 -0.40857 -0.40546 -0.39709 -0.39583 -0.39455 -0.39376 -0.38562 -0.37858 -0.37251 -0.36808 -0.36568 -0.35609 -0.35246 -0.34420 -0.32596 -0.32152 -0.29949 -0.29197 -0.27663 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0.35535 0.35783 0.36086 0.36235 0.36756 0.37501 0.37644 0.38118 0.38518 0.38622 0.39450 0.39607 0.40117 0.41809 0.41908 0.42410 0.42838 0.43437 0.44043 0.44193 0.45343 0.46295 0.46827 0.47678 0.48321 0.49252 0.50024 0.50171 0.50611 0.51429 0.51875 0.52206 0.53774 0.54462 0.54779 0.55171 0.55763 0.56056 0.56313 0.57275 0.57427 0.57912 0.58324 0.59102 0.59187 0.59712 0.60108 0.60769 0.61183 0.61828 0.61960 0.62615 0.63444 0.64189 0.64781 0.65138 0.65928 0.66077 0.66839 0.67603 0.67958 0.68611 0.69026 0.69577 0.69838 0.70047 0.70229 0.70637 0.71160 0.71394 0.71551 0.72176 0.72608 0.72877 0.73226 0.73537 0.74302 0.74858 0.75290 0.75745 0.76189 0.76330 0.76921 0.77706 0.78094 0.78445 0.78924 0.79714 0.80234 0.80566 0.80848 0.81686 0.82293 0.83026 0.83771 0.84747 0.86114 0.86315 0.87208 0.87756 0.88583 0.89427 0.90376 0.91271 0.91555 0.93097 0.93717 0.94212 0.95149 0.95578 0.96049 0.96457 0.97562 0.97630 0.98839 0.99671 1.00580 1.01255 1.02262 1.02452 1.03705 1.04012 1.04483 1.04839 1.05109 1.06138 1.06665 1.07307 1.08364 1.09246 1.09984 1.10219 1.11312 1.12314 1.12961 1.14557 1.15617 1.17317 1.17703 1.18213 1.19309 1.20332 1.21124 1.21905 1.22854 1.24379 1.24470 1.26885 1.27690 1.29233 1.30847 1.31186 1.32943 1.34304 1.35956 1.36468 1.37218 1.38018 1.38497 1.39726 1.40761 1.41636 1.41813 1.43781 1.44937 1.45224 1.47038 1.47828 1.48199 1.49644 1.50538 1.51462 1.51807 1.52351 1.53322 1.53864 1.54028 1.55354 1.56219 1.56591 1.56954 1.57106 1.57461 1.57975 1.58257 1.58541 1.59116 1.59358 1.59728 1.60520 1.61534 1.62387 1.62803 1.63252 1.64121 1.64539 1.65052 1.65845 1.66539 1.67342 1.67761 1.68735 1.69564 1.70609 1.71476 1.72902 1.72944 1.73774 1.74702 1.75578 1.76250 1.76661 1.76886 1.78283 1.78309 1.79307 1.80510 1.81421 1.82137 1.82521 1.82669 1.84300 1.84835 1.85636 1.86428 1.87165 1.87870 1.88127 1.89186 1.90648 1.91497 1.92525 1.93097 1.94208 1.94328 1.95423 1.95665 1.96156 1.97294 1.97501 1.98947 1.99111 2.00484 2.01328 2.02112 2.02580 2.03693 2.04395 2.05719 2.06902 2.07647 2.08658 2.09696 2.10577 2.12110 2.12849 2.13190 2.14706 2.15804 2.16078 2.16859 2.17238 2.17449 2.19671 2.21720 2.22608 2.24242 2.28629 2.29342 2.29730 2.30621 2.31871 2.32666 2.33871 2.34489 2.35502 2.38687 2.40208 2.41425 2.43239 2.43495 2.43869 2.44374 2.45467 2.46622 2.47350 2.48730 2.49292 2.50295 2.50945 2.51600 2.52834 2.54255 2.55267 2.56578 2.57639 2.58302 2.59074 2.59255 2.59391 2.61307 2.61704 2.61978 2.63284 2.64356 2.66025 2.66181 2.67180 2.67465 2.69178 2.69926 2.70280 2.71140 2.72069 2.73713 2.74968 2.75239 2.76574 2.77225 2.77789 2.78472 2.79671 2.80340 2.81191 2.81986 2.82228 2.83296 2.83733 2.84614 2.85826 2.87395 2.87568 2.88249 2.88928 2.89853 2.91241 2.91780 2.93081 2.93360 2.94234 2.95327 2.96695 2.96982 2.98149 2.98610 2.98903 3.01861 3.02777 3.03963 3.05746 3.07836 3.08410 3.09197 3.11692 3.12140 3.13337 3.14541 3.15653 3.18137 3.20435 3.21176 3.21942 3.22989 3.23412 3.25512 3.27771 3.30855 3.33069 3.34971 3.37281 3.38661 3.39479 3.42064 3.43468 3.45401 3.47226 3.51558 3.56081 3.58691 3.60214 3.61809 3.64344 3.67984 3.70352 3.71835 3.77735 3.79466 3.79664 3.80568 3.80770 3.82262 3.82667 3.83997 3.85342 3.87660 3.90032 3.92355 3.97441 4.03174 4.04442 4.06347 4.07560 4.09135 4.12533 4.13596 4.18029 4.22895 4.24271 4.28973 4.31276 4.36314 4.37772 4.40015 4.71225 4.85105 4.86267 4.87050 4.99454 5.05591 5.12674 5.20110 5.25803 5.47058 5.47436 5.74766 5.81838 5.82868 23.63511 23.65444 23.87369 23.88588 23.92377 23.93180 23.94278 23.95469 23.96325 23.97616 23.98954 24.00493 24.03087 24.08153 24.08830 24.09978 24.11113 24.18609 24.18899 35.57630 35.62630 49.91832 49.99495 50.04453 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 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 -0.061839 0.053928 -0.478335 -0.186281 -0.059099 0.945558 -0.660851 0.210396 -0.183846 0.397854 0.142838 -0.185499 0.121845 -0.266315 -0.330972 -0.398718 -0.625329 -0.303629 -0.373329 -0.549791 -0.550215 -0.094970 -0.302346 -0.253188 0.232154 0.192746 0.161200 0.159679 0.162982 0.149273 0.146662 0.169152 0.171493 0.177394 0.163193 0.180641 0.177956 0.166906 0.156898 0.345589 0.181596 0.182035 0.180124 0.186423 0.173973 0.174067 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O O N N C C C C C C C C C C C C C C C C C C C -0.061839 0.053928 -0.478335 -0.186281 0.286490 0.945558 -0.235952 0.210396 -0.183846 0.397854 0.304038 -0.025820 0.121845 -0.103333 -0.181699 -0.398718 -0.478667 -0.134477 -0.201836 -0.028563 -0.048456 -0.094970 0.241410 0.281274 -0.00000 9.88620977e-01 3.22027394e+00 -3.73198876e-01 3.74776066e+02 1.67796249e+01 4.14718096e+02 3.76033905e+01 8.34669358e+00 3.24485712e+02 -8.4250 -5.5871 -0.0008 -0.0003 -0.0003 11.3159 23.5415 31.1690 41.1939 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 23.4429 30.8640 41.1518 61.9670 68.1540 68.6275 76.6268 94.2929 113.8173 118.3716 132.0869 136.9452 146.6090 151.0525 166.1804 192.3919 197.7229 216.7846 247.6364 267.5723 291.8351 301.4217 318.8536 327.2740 333.7939 374.1638 386.5664 396.7413 426.4253 461.7532 464.1962 467.4486 521.5423 529.6026 546.9025 550.7094 603.2207 605.3349 636.9287 645.5893 716.9443 720.7833 734.2040 753.5371 774.3129 777.2900 796.0531 798.2075 818.7705 850.4132 874.8738 896.2610 918.7322 925.6970 958.7825 974.5145 1004.1534 1012.3512 1012.8834 1019.0364 1028.6905 1037.8346 1046.9155 1056.2651 1060.7674 1069.4393 1106.6930 1145.1518 1147.5684 1148.5726 1169.8412 1171.1638 1184.8079 1185.7803 1212.4139 1219.3411 1235.0115 1251.2118 1255.4418 1284.0641 1297.5432 1312.3949 1318.2895 1333.1139 1342.5653 1406.1097 1406.5610 1411.6635 1436.2457 1446.8772 1460.5922 1462.6276 1466.6366 1466.8629 1469.3864 1469.9179 1471.6007 1482.0933 1486.0419 1486.3737 1501.3358 1518.7139 1533.7409 1547.7934 1609.5414 1611.9832 1619.0012 1636.7754 1645.8563 1780.5122 3021.4422 3026.3499 3034.0798 3045.2629 3055.2887 3071.4888 3076.7119 3102.5289 3104.2839 3107.3650 3107.8197 3111.7973 3146.2631 3154.9771 3157.6528 3168.1740 3174.6093 3175.1418 3184.4556 3196.5056 3214.3832 3589.5826 4.9086 4.2638 4.7218 2.6286 1.2587 4.2359 3.4443 3.0399 4.0725 2.6872 3.0415 1.0988 2.1563 1.2752 2.1534 2.8662 2.9853 3.9585 4.0723 4.6487 3.5205 3.5514 4.8616 5.0969 3.6628 4.3735 3.5457 4.8486 3.4197 2.7836 4.4845 3.8553 3.7512 1.8263 3.4721 3.2103 3.6215 4.1331 5.6369 5.1707 4.5376 4.5036 3.2188 2.7094 3.1273 2.3696 3.5720 7.7093 1.2555 3.7072 1.4094 1.5278 4.4939 3.3573 1.3283 1.4096 1.7144 1.3554 6.0615 2.4172 1.8174 5.0478 2.0657 1.5063 1.5187 2.3993 4.2564 1.4314 1.7952 2.1453 1.2650 1.7213 1.1112 1.6720 1.7990 2.2275 1.9673 2.6275 3.7660 1.4601 2.7064 1.6280 2.7520 1.9502 2.7845 1.2659 1.3537 1.2532 2.1704 1.2360 1.1362 1.0439 1.0498 1.0541 1.0496 1.9719 1.1148 1.0500 1.1275 1.1442 1.1473 2.2509 2.7771 2.0612 6.1781 5.7022 7.8163 5.7138 6.2397 12.4164 1.0377 1.0383 1.0299 1.0352 1.0611 1.1003 1.0979 1.1018 1.1046 1.1052 1.1026 1.1090 1.1051 1.1028 1.0879 1.0880 1.0946 1.0893 1.0934 1.0982 1.0896 1.0788 0.0016 0.0024 0.0047 0.0059 0.0034 0.0118 0.0119 0.0159 0.0311 0.0222 0.0313 0.0121 0.0273 0.0171 0.0350 0.0625 0.0688 0.1096 0.1471 0.1961 0.1767 0.1901 0.2912 0.3216 0.2405 0.3607 0.3122 0.4497 0.3664 0.3497 0.5693 0.4963 0.6012 0.3018 0.6119 0.5736 0.7764 0.8923 1.3473 1.2697 1.3742 1.3785 1.0223 0.9064 1.1047 0.8435 1.3337 2.8940 0.4959 1.5797 0.6356 0.7231 2.2349 1.6950 0.7194 0.7887 1.0185 0.8184 3.6640 1.4789 1.1331 3.2034 1.3340 0.9902 1.0068 1.6167 3.0714 1.1059 1.3929 1.6675 1.0200 1.3911 0.9191 1.3851 1.5580 1.9512 1.7680 2.4235 3.4972 1.4185 2.6846 1.6521 2.8178 2.0421 2.9571 1.4746 1.5780 1.4715 2.6379 1.5245 1.4281 1.3158 1.3304 1.3363 1.3352 2.5102 1.4224 1.3589 1.4670 1.4894 1.5237 3.0589 3.8490 2.9093 9.4300 8.7299 12.0710 9.0189 9.9586 23.1919 5.5815 5.6028 5.5859 5.6559 5.8358 6.1159 6.1233 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/water #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction dimoxystrobin CONF39 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 660 A 660 1040 684 87 87 2167.4441397984 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 -0.0556841696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.694653 0.000000 4.229565 4.097833 0.000000 3.327501 1.383372 2.721874 0.000000 3.495330 4.620746 2.265029 3.520808 0.000000 2.481092 3.105723 4.778078 3.254539 3.690407 0.000000 1.438898 3.218199 4.974191 3.370868 4.163489 1.513928 0.000000 3.020571 2.667987 3.735854 2.457797 2.868714 1.405212 2.553715 0.000000 1.377294 4.916113 4.550518 4.364447 3.279453 3.117197 2.439439 3.625545 0.000000 2.348720 5.665347 4.335720 4.847635 3.336878 4.365081 3.688423 4.577955 1.409255 0.000000 2.446104 5.703150 5.526922 5.301469 3.801609 3.190638 2.878292 3.921939 1.393032 2.440267 0.000000 3.636263 4.195637 6.024058 4.540461 4.674940 1.396803 2.512266 2.410668 4.009349 5.349453 3.600882 0.000000 3.715362 7.000806 6.218575 6.466971 4.302605 4.462555 4.280365 5.038351 2.429663 2.836585 1.403359 4.712159 0.000000 4.362281 3.566229 4.324246 3.416587 3.335275 2.428094 3.831065 1.399454 4.767857 5.674727 4.809228 2.774592 5.730458 0.000000 3.617861 6.947366 5.174509 6.079399 3.874948 5.334326 4.829954 5.536856 2.393758 1.391605 2.770583 6.121454 2.421153 6.448831 0.000000 2.907697 2.220914 2.414396 1.281830 2.410246 2.536595 3.004084 1.490414 3.649640 4.215659 4.404145 3.798103 5.478479 2.474481 5.304421 0.000000 4.156074 7.532761 6.050685 6.789425 4.322769 5.385026 5.077428 5.739373 2.781138 2.439249 2.405211 5.868791 1.393636 6.480425 1.398413 5.853166 0.000000 4.814548 4.808272 6.410524 5.119757 4.988901 2.431197 3.806119 2.794651 5.077622 6.325163 4.568757 1.393239 5.466873 2.407935 6.972625 4.283737 6.614696 0.000000 5.108944 4.549845 5.680231 4.663236 4.414565 2.810931 4.324380 2.425894 5.395974 6.464764 5.095081 2.411273 5.932553 1.392520 7.117189 3.767452 6.892709 1.393397 0.000000 2.754463 5.425830 3.823116 4.485002 3.688260 4.996590 4.186937 4.993704 2.531064 1.504484 3.816610 6.194374 4.340947 6.175637 2.533264 4.197464 3.825963 7.188429 7.179873 0.000000 4.963771 8.020036 7.468495 7.612850 5.384345 5.170885 5.214426 5.842787 3.804650 4.344920 2.517813 5.013131 1.508503 6.291186 3.816629 6.553896 2.535634 5.553772 6.169253 5.849206 0.000000 3.384756 3.605855 1.240622 2.351885 1.341550 3.632837 3.988591 2.611148 3.669355 3.762989 4.493247 4.831934 5.263428 3.271138 4.635326 1.511917 5.311717 5.225554 4.577815 3.651980 6.435757 0.000000 4.490663 5.969402 2.780742 4.765582 1.456587 5.054628 5.389445 4.318369 3.949725 3.521642 4.422426 5.966709 4.505287 4.670842 3.608668 3.784523 4.112725 6.242267 5.658573 3.824127 5.579655 2.442073 0.000000 4.639796 1.438962 4.854891 2.314928 5.812603 4.439335 4.261744 4.104364 5.950303 6.565495 6.869594 5.487080 8.186215 4.958704 7.912733 3.472536 8.634436 6.140238 5.914295 6.061097 9.273714 4.662949 7.063592 0.000000 2.001613 2.571952 5.085492 3.024244 4.743914 2.144594 1.090971 2.918205 3.277743 4.345574 3.920502 3.155538 5.317586 4.211606 5.609470 3.092078 6.019964 4.375557 4.803770 4.507466 6.292197 4.265073 6.011945 3.372428 0.000000 2.085510 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5.429537 6.680823 4.404409 6.309059 5.782133 6.389090 3.378257 2.135626 3.855900 7.159120 3.399727 7.278651 1.085340 5.979106 2.151019 7.977945 8.029914 2.727239 4.684729 5.115852 3.822978 8.537425 6.480460 6.039193 4.936909 7.384985 7.595489 0.000000 5.240123 8.578686 6.845469 7.794762 5.087720 6.382321 6.142968 6.695588 3.865764 3.413633 3.393033 6.772166 2.150853 7.326285 2.154435 6.822849 1.084733 7.417212 7.673924 4.686909 2.749359 6.168944 4.637193 9.692997 7.099176 6.107096 4.280191 6.835253 7.796701 2.472043 0.000000 5.725471 5.789921 7.472524 6.183697 5.963103 3.408424 4.661510 3.878571 5.901610 7.179058 5.210317 2.149530 5.981038 3.393398 7.728034 5.367648 7.217070 1.083952 2.154060 8.135579 5.805652 6.282044 7.145332 7.070017 5.236574 4.641615 4.312469 2.471724 4.293149 8.754327 7.943552 0.000000 6.163759 5.401469 6.328653 5.498812 5.090449 3.894655 5.408118 3.405499 6.386476 7.398016 6.020307 3.397078 6.728744 2.149091 7.960713 4.623092 7.669101 2.155918 1.083745 8.121617 6.828215 5.302093 6.217254 6.714291 5.867359 5.860078 5.461257 4.292946 2.476989 8.839495 8.369508 2.489782 0.000000 2.750975 5.376807 4.500373 4.634087 4.557805 5.178530 4.100454 5.356840 2.853880 2.158852 4.173435 6.378926 4.851731 6.651351 3.262357 4.582692 4.474032 7.503184 7.621133 1.094669 6.331600 4.339031 4.866033 5.822853 4.236270 4.551974 4.927621 6.588821 7.048675 3.495598 5.364856 8.433988 8.620095 0.000000 3.831805 6.387382 4.228472 5.351923 4.223439 6.023512 5.267873 5.934792 3.433195 2.147976 4.587641 7.199100 4.840591 7.035976 2.631462 5.066723 4.028074 8.138862 8.066095 1.091447 6.328101 4.279533 3.984405 6.960674 5.595740 5.785898 5.546260 7.535250 7.255024 2.367146 4.695774 9.078222 8.961141 1.771779 0.000000 2.728140 4.665184 2.787606 3.583842 3.080677 4.659790 4.047830 4.393266 2.845277 2.158618 4.163925 5.959399 4.838675 5.532775 3.256025 3.369969 4.460493 6.848518 6.666277 1.093348 6.318492 2.748389 3.384294 5.298307 4.251296 4.811827 4.917519 6.445055 5.724250 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4.719051 2.407297 6.691428 7.558193 6.906324 6.659418 6.862299 1.768627 1.771486 0.000000 3.137196 4.619927 3.152943 3.752070 1.011024 3.012023 3.611365 2.441093 2.801450 3.211667 3.027748 3.839123 3.586807 2.918365 3.714707 2.520601 3.886194 4.176581 3.782334 3.917907 4.555414 2.031146 2.128884 5.926133 4.358617 4.325974 3.396087 4.610100 3.195584 4.446955 4.698129 5.108645 4.527518 4.702591 4.580207 3.500910 5.364918 4.301429 5.150547 0.000000 4.813787 6.669259 3.833174 5.569829 2.074688 5.260118 5.652444 4.699174 4.010039 3.642936 4.156712 5.972214 3.943454 4.945291 3.379403 4.473826 3.540550 6.187257 5.711278 4.299718 4.839551 3.314446 1.087964 7.852438 6.422836 6.248590 4.869865 6.636204 4.916194 3.642530 3.905217 6.983596 6.218443 5.346868 4.431128 4.091316 5.857310 4.797458 4.957400 2.288738 0.000000 4.387540 6.166656 2.809663 4.909907 2.108361 5.469036 5.509586 4.858461 3.821420 3.037902 4.524622 6.501892 4.587093 5.443442 3.116074 4.117909 3.940713 6.963500 6.489807 3.068191 5.828725 2.749685 1.092419 7.121456 6.064968 6.236038 5.371173 7.157967 5.363118 3.107926 4.467334 7.895416 7.138490 4.146793 3.024260 2.728310 6.715017 5.988217 6.047166 2.791386 1.777040 0.000000 5.416942 6.370011 2.807046 5.114624 2.104063 5.773633 6.241408 4.837009 4.997950 4.567193 5.470657 6.668389 5.543975 4.968708 4.643959 4.210919 5.140097 6.779347 6.000175 4.689968 6.530630 2.786276 1.091720 7.411827 6.784096 7.053699 6.112400 7.498246 4.588520 4.736403 5.570122 7.677249 6.415545 5.721086 4.754383 4.116088 7.515408 6.412234 6.720422 2.899108 1.776852 1.775424 0.000000 5.179649 2.018310 5.863586 3.219346 6.622826 4.685228 4.533570 4.552357 6.522056 7.285529 7.315254 5.522729 8.680521 5.315687 8.634378 4.232635 9.258165 6.152288 6.064584 6.896549 9.664919 5.556240 7.940957 1.089567 3.569738 5.240000 7.041356 5.979202 5.617227 9.329342 10.330247 6.977313 6.835804 6.586493 7.845539 6.214026 9.846279 9.447413 10.646003 6.613509 8.663496 8.051105 8.323425 0.000000 5.440943 2.090093 4.786321 2.591643 6.062865 5.194322 5.179185 4.602554 6.684530 7.178388 7.639131 6.248442 8.902319 5.266767 8.492525 3.800917 9.270248 6.740560 6.309498 6.565297 10.013868 4.812317 7.240121 1.092432 4.371871 6.103243 7.567331 6.914686 5.242123 9.041448 10.301726 7.684538 6.997234 6.417062 7.374051 5.688261 10.369625 9.807566 10.899732 6.317989 8.109499 7.318117 7.433366 1.788480 0.000000 4.371227 2.088604 4.894907 2.601783 5.939700 4.745242 4.222173 4.563724 5.699124 6.181626 6.751829 5.893636 8.052475 5.611844 7.561623 3.778613 8.393970 6.726948 6.608398 5.517876 9.235371 4.799400 7.089060 1.092379 3.275942 5.033624 6.733590 6.350385 5.861914 8.121965 9.455234 7.674689 7.485801 5.130276 6.381855 4.839828 9.470319 9.192364 10.144922 6.091464 7.894163 6.982348 7.514730 1.788023 1.794701 0.000000 C19H22N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2085,-.3888,-1.6153;-3.4229,-.4957,-.9432;-1.1534,-2.7449,1.6224;-2.6362,-1.3272,-.1664;.2416,-.9727,1.8307;-1.057,1.4859,-.5957;-.6082,.7718,-1.8529;-1.5896,.793,.5046;1.4837,-.2437,-1.1155;2.1604,-1.4525,-.8568;2.0835,.9866,-.8564;-.9632,2.8781,-.5304;3.3754,1.0522,-.3121;-1.9921,1.4971,1.645;3.4411,-1.3681,-.3191;-1.7539,-.6884,.5093;4.0472,-.1386,-.0422;-1.3867,3.5787,.5969;-1.8989,2.8857,1.6919;1.4975,-2.7747,-1.1322;4.0025,2.3966,-.0386;-.8711,-1.5636,1.3698;1.2669,-1.7274,2.5385;-4.3447,-1.2741,-1.7276;-1.476,.3742,-2.3812;-.0909,1.4665,-2.5195;1.56,1.9099,-1.0618;-.5402,3.4165,-1.3718;-2.3877,.9495,2.4931;3.9749,-2.2876,-.1012;5.0434,-.1124,.3861;-1.303,4.6591,.6241;-2.2208,3.4193,2.5785;1.2344,-2.8758,-2.19;2.1586,-3.6004,-.8633;.5685,-2.881,-.5655;4.1904,2.9384,-.9715;3.3428,3.023,.5695;4.954,2.2912,.4866;.4777,-.0499,1.4919;2.0927,-1.0559,2.7639;1.6333,-2.5537,1.925;.8684,-2.1322,3.4708;-4.9246,-.5437,-2.291;-5.0032,-1.8569,-1.0794;-3.8033,-1.9312,-2.412; 0.3213431 0.2174125 0.1782663 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= 660 RedAO= T EigKep= 1.01D-06 NBF= 660 NBsUse= 656 1.00D-06 EigRej= 8.73D-07 NBFU= 656 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= 681 681 681 681 681 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1072.75904496098 -1072.75904496112 -0.000000000139 -1072.75904496 2 1.068168545289e+03 -6.834965298790e+03 2.526635373360e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245773026 LenY= 4245304486 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. PT2472.600S Mon May 2 05:09:42 2022 -19.18397 -19.15720 -19.10502 -14.38458 -14.35098 -10.29156 -10.23494 -10.23258 -10.22932 -10.21363 -10.20082 -10.19659 -10.19653 -10.18554 -10.18177 -10.18131 -10.18110 -10.18067 -10.17689 -10.16895 -10.16661 -10.16234 -10.15837 -10.15750 -1.11175 -1.06762 -1.05315 -0.93669 -0.90266 -0.86851 -0.85872 -0.79394 -0.77756 -0.77050 -0.74462 -0.73110 -0.71646 -0.69725 -0.69244 -0.65112 -0.63845 -0.61717 -0.61080 -0.59397 -0.58500 -0.57235 -0.53971 -0.53522 -0.51424 -0.49756 -0.49435 -0.48314 -0.47294 -0.47172 -0.46813 -0.46269 -0.45735 -0.45246 -0.44444 -0.43496 -0.42220 -0.42012 -0.41774 -0.40857 -0.40546 -0.39709 -0.39583 -0.39455 -0.39376 -0.38562 -0.37858 -0.37251 -0.36808 -0.36568 -0.35609 -0.35246 -0.34420 -0.32596 -0.32152 -0.29949 -0.29197 -0.27663 -0.27094 -0.26290 -0.25855 -0.24445 -0.22291 -0.06174 -0.03202 -0.02569 -0.01154 -0.00039 0.00342 0.01490 0.01622 0.01997 0.03009 0.03069 0.03477 0.03527 0.03967 0.04471 0.04879 0.05219 0.05416 0.05901 0.06067 0.06275 0.06670 0.07021 0.07736 0.07950 0.08038 0.08544 0.08865 0.09130 0.09609 0.10031 0.10408 0.10459 0.10727 0.10896 0.11049 0.11371 0.12254 0.12574 0.13009 0.13161 0.13416 0.13535 0.13700 0.14036 0.14474 0.14838 0.15143 0.15479 0.15732 0.15848 0.16126 0.16555 0.16865 0.17419 0.17622 0.17712 0.17927 0.18309 0.18752 0.19017 0.19158 0.19312 0.19431 0.19560 0.19909 0.20256 0.20721 0.21097 0.21136 0.21415 0.21541 0.21784 0.21909 0.22101 0.22251 0.22635 0.22996 0.23250 0.23570 0.23765 0.24136 0.24292 0.24403 0.24740 0.24869 0.25187 0.25579 0.25918 0.25960 0.26428 0.26785 0.27034 0.27216 0.27508 0.27688 0.28034 0.28366 0.29063 0.29452 0.29672 0.29983 0.30261 0.30617 0.30686 0.31192 0.31522 0.31877 0.32239 0.32481 0.32688 0.32803 0.33605 0.33660 0.33939 0.34441 0.34922 0.35310 0.35535 0.35783 0.36086 0.36235 0.36756 0.37501 0.37644 0.38118 0.38518 0.38622 0.39450 0.39607 0.40117 0.41809 0.41908 0.42410 0.42838 0.43437 0.44043 0.44193 0.45343 0.46295 0.46827 0.47678 0.48321 0.49252 0.50024 0.50171 0.50611 0.51429 0.51875 0.52206 0.53774 0.54462 0.54779 0.55171 0.55763 0.56056 0.56313 0.57275 0.57427 0.57912 0.58324 0.59102 0.59187 0.59712 0.60108 0.60769 0.61183 0.61828 0.61960 0.62615 0.63444 0.64189 0.64781 0.65138 0.65928 0.66077 0.66839 0.67603 0.67958 0.68611 0.69026 0.69577 0.69838 0.70047 0.70229 0.70637 0.71160 0.71394 0.71551 0.72176 0.72608 0.72877 0.73226 0.73537 0.74302 0.74858 0.75290 0.75745 0.76189 0.76330 0.76921 0.77706 0.78094 0.78445 0.78924 0.79714 0.80234 0.80566 0.80848 0.81686 0.82293 0.83026 0.83771 0.84747 0.86114 0.86315 0.87208 0.87756 0.88583 0.89427 0.90376 0.91271 0.91555 0.93097 0.93717 0.94212 0.95149 0.95578 0.96049 0.96457 0.97562 0.97630 0.98839 0.99671 1.00580 1.01255 1.02262 1.02452 1.03705 1.04012 1.04483 1.04839 1.05109 1.06138 1.06665 1.07307 1.08364 1.09246 1.09984 1.10219 1.11312 1.12314 1.12961 1.14557 1.15617 1.17317 1.17703 1.18213 1.19309 1.20332 1.21124 1.21905 1.22854 1.24379 1.24470 1.26885 1.27690 1.29233 1.30847 1.31186 1.32943 1.34304 1.35956 1.36468 1.37218 1.38018 1.38497 1.39726 1.40761 1.41636 1.41813 1.43781 1.44937 1.45224 1.47038 1.47828 1.48199 1.49644 1.50538 1.51462 1.51807 1.52351 1.53322 1.53864 1.54028 1.55354 1.56219 1.56591 1.56954 1.57106 1.57461 1.57975 1.58257 1.58541 1.59116 1.59358 1.59728 1.60520 1.61534 1.62387 1.62803 1.63252 1.64121 1.64539 1.65052 1.65845 1.66539 1.67342 1.67761 1.68735 1.69564 1.70609 1.71476 1.72902 1.72944 1.73774 1.74702 1.75578 1.76250 1.76661 1.76886 1.78283 1.78309 1.79307 1.80510 1.81421 1.82137 1.82521 1.82669 1.84300 1.84835 1.85636 1.86428 1.87165 1.87870 1.88127 1.89186 1.90648 1.91497 1.92525 1.93097 1.94208 1.94328 1.95423 1.95665 1.96156 1.97294 1.97501 1.98947 1.99111 2.00484 2.01328 2.02112 2.02580 2.03693 2.04395 2.05719 2.06902 2.07647 2.08658 2.09696 2.10577 2.12110 2.12849 2.13190 2.14706 2.15804 2.16078 2.16859 2.17238 2.17449 2.19671 2.21720 2.22608 2.24242 2.28629 2.29342 2.29730 2.30621 2.31871 2.32666 2.33871 2.34489 2.35502 2.38687 2.40208 2.41425 2.43239 2.43495 2.43869 2.44374 2.45467 2.46622 2.47350 2.48730 2.49292 2.50295 2.50945 2.51600 2.52834 2.54255 2.55267 2.56578 2.57639 2.58302 2.59074 2.59255 2.59391 2.61307 2.61704 2.61978 2.63284 2.64356 2.66025 2.66181 2.67180 2.67465 2.69178 2.69926 2.70280 2.71140 2.72069 2.73713 2.74968 2.75239 2.76574 2.77225 2.77789 2.78472 2.79671 2.80340 2.81191 2.81986 2.82228 2.83296 2.83733 2.84614 2.85826 2.87395 2.87568 2.88249 2.88928 2.89853 2.91241 2.91780 2.93081 2.93360 2.94234 2.95327 2.96695 2.96982 2.98149 2.98610 2.98903 3.01861 3.02777 3.03963 3.05746 3.07836 3.08410 3.09197 3.11692 3.12140 3.13337 3.14541 3.15653 3.18137 3.20435 3.21176 3.21942 3.22989 3.23412 3.25512 3.27771 3.30855 3.33069 3.34971 3.37281 3.38661 3.39479 3.42064 3.43468 3.45401 3.47226 3.51558 3.56081 3.58691 3.60214 3.61809 3.64344 3.67984 3.70352 3.71835 3.77735 3.79466 3.79664 3.80568 3.80770 3.82262 3.82667 3.83997 3.85342 3.87660 3.90032 3.92355 3.97441 4.03174 4.04442 4.06347 4.07560 4.09135 4.12533 4.13596 4.18029 4.22895 4.24271 4.28973 4.31276 4.36314 4.37772 4.40015 4.71225 4.85105 4.86267 4.87050 4.99454 5.05591 5.12674 5.20110 5.25803 5.47058 5.47436 5.74766 5.81838 5.82868 23.63511 23.65444 23.87369 23.88588 23.92377 23.93180 23.94278 23.95469 23.96325 23.97616 23.98954 24.00493 24.03087 24.08153 24.08830 24.09978 24.11113 24.18609 24.18899 35.57630 35.62630 49.91832 49.99495 50.04453 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 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 -0.061839 0.053928 -0.478335 -0.186281 -0.059099 0.945558 -0.660851 0.210396 -0.183846 0.397854 0.142838 -0.185499 0.121845 -0.266315 -0.330972 -0.398718 -0.625329 -0.303629 -0.373329 -0.549791 -0.550215 -0.094970 -0.302346 -0.253188 0.232154 0.192746 0.161200 0.159679 0.162982 0.149273 0.146662 0.169152 0.171493 0.177394 0.163193 0.180641 0.177956 0.166906 0.156898 0.345589 0.181596 0.182035 0.180124 0.186423 0.173973 0.174067 -0.00000 2.5128 8.1851 -0.9486 8.6145 -133.4515 -145.6606 -134.2783 -8.6466 14.0777 7.4035 4.3453 -7.8638 3.5185 -8.6466 14.0777 7.4035 -40.2623 89.5123 1.1929 32.2197 -13.9840 -10.2793 -32.5102 16.8357 -30.2164 -37.4922 -4590.1914 -2968.5242 -1504.1115 137.7332 273.8464 -135.2950 109.7839 84.3344 6.7647 -1308.9287 -1022.6016 -759.6553 63.1858 36.6334 -24.9058 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-324 APULGAR 2022-05-02T00:00:00.000 0 Wavefunction dimoxystrobinCONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1072.759045 RMSD=5.728e-09 Dipole=1.2781871,3.1136279,-0.3979573 Quadrupole=0.6524057,-4.4058504,3.7534447,-7.0086258,11.013258,4.4186086 PG=C01 [X(C19H22N2O3)] 0 0.2898914415 -0.4714990974 -1.5725740891 0 -3.3741558385 -0.2573895103 -1.1490452902 0 -1.4762983119 -2.5943260453 1.63108023 0 -2.7131662422 -1.1229653026 -0.2960562404 0 0.0458654859 -0.9360614702 1.8831406678 0 -0.8782649366 1.5348556046 -0.6974906867 0 -0.4089100589 0.7430920001 -1.8994861798 0 -1.5387936545 0.9264406666 0.3833204186 0 1.5369114558 -0.4139560996 -0.9907073443 0 2.0910536368 -1.6643488473 -0.6509385223 0 2.2195353053 0.7713501654 -0.7268655356 0 -0.6723448597 2.9160482444 -0.6664648485 0 3.4734872652 0.7498582464 -0.0971355339 0 -1.9552592833 1.7003810824 1.4723768385 0 3.3360062587 -1.6664312871 -0.0291244225 0 -1.82694806 -0.5353972995 0.4198139122 0 4.0235920546 -0.4818424726 0.2528921599 0 -1.1091064393 3.6877491868 0.408166522 0 -1.7489676673 3.0774771526 1.4850604453 0 1.3390793173 -2.9366087205 -0.9326491427 0 4.1918848718 2.0471367151 0.1795500001 0 -1.079642558 -1.4495281296 1.3641608507 0 0.9550572636 -1.747086467 2.6814224457 0 -4.304138116 -0.9844541461 -1.9719190544 0 -1.2702341129 0.3998245001 -2.4743831004 0 0.207913254 1.3695396178 -2.5488967337 0 1.7902035457 1.7266783444 -0.9946190831 0 -0.1509267749 3.3885419564 -1.4920778712 0 -2.4506456344 1.2167221036 2.3068550878 0 3.7750448012 -2.6184529162 0.2516997185 0 4.9880013541 -0.5223542895 0.7477858498 0 -0.9368824236 4.7579312937 0.4096226509 0 -2.0828554251 3.6661296108 2.3315302531 0 1.1389795913 -3.0525805807 -2.0026071057 0 1.9092168651 -3.8038823987 -0.5949557797 0 0.369035562 -2.9468228866 -0.4283459689 0 4.4859552065 2.5390131261 -0.753550501 0 3.5484463917 2.7461284987 0.7223548497 0 5.0943478383 1.8824721242 0.771852411 0 0.3805772043 -0.048004556 1.534583164 0 1.8176908553 -1.1380749923 2.9434033393 0 1.2905561614 -2.6213923195 2.1189207501 0 0.4631807693 -2.085335398 3.5954781484 0 -4.7820707065 -0.2290678732 -2.5949184249 0 -5.0506695445 -1.4885792242 -1.3538926898 0 -3.7757646155 -1.7070280553 -2.5980184149 Gaussian 16 2-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H22N2O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2899,-.4715,-1.5726;-3.3742,-.2574,-1.149;-1.4763,-2.5943,1.6311;-2.7132,-1.123,-.2961;.0459,-.9361,1.8831;-.8783,1.5349,-.6975;-.4089,.7431,-1.8995;-1.5388,.9264,.3833;1.5369,-.414,-.9907;2.0911,-1.6643,-.6509;2.2195,.7713,-.7269;-.6723,2.916,-.6665;3.4735,.7499,-.0971;-1.9553,1.7004,1.4724;3.336,-1.6664,-.0291;-1.8269,-.5354,.4198;4.0236,-.4818,.2529;-1.1091,3.6877,.4082;-1.749,3.0775,1.4851;1.3391,-2.9366,-.9326;4.1919,2.0471,.1795;-1.0796,-1.4495,1.3642;.9551,-1.7471,2.6814;-4.3041,-.9845,-1.9719;-1.2702,.3998,-2.4744;.2079,1.3695,-2.5489;1.7902,1.7267,-.9946;-.1509,3.3885,-1.4921;-2.4506,1.2167,2.3069;3.775,-2.6185,.2517;4.988,-.5224,.7478;-.9369,4.7579,.4096;-2.0829,3.6661,2.3315;1.139,-3.0526,-2.0026;1.9092,-3.8039,-.595;.369,-2.9468,-.4283;4.486,2.539,-.7536;3.5484,2.7461,.7224;5.0943,1.8825,.7719;.3806,-.048,1.5346;1.8177,-1.1381,2.9434;1.2906,-2.6214,2.1189;.4632,-2.0853,3.5955;-4.7821,-.2291,-2.5949;-5.0507,-1.4886,-1.3539;-3.7758,-1.707,-2.598; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/water #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=1/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum dimoxystrobin CONF39 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 684 A 660 A 660 1040 684 87 87 2167.4441397984 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 -0.0556841696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.694653 0.000000 4.229565 4.097833 0.000000 3.327501 1.383372 2.721874 0.000000 3.495330 4.620746 2.265029 3.520808 0.000000 2.481092 3.105723 4.778078 3.254539 3.690407 0.000000 1.438898 3.218199 4.974191 3.370868 4.163489 1.513928 0.000000 3.020571 2.667987 3.735854 2.457797 2.868714 1.405212 2.553715 0.000000 1.377294 4.916113 4.550518 4.364447 3.279453 3.117197 2.439439 3.625545 0.000000 2.348720 5.665347 4.335720 4.847635 3.336878 4.365081 3.688423 4.577955 1.409255 0.000000 2.446104 5.703150 5.526922 5.301469 3.801609 3.190638 2.878292 3.921939 1.393032 2.440267 0.000000 3.636263 4.195637 6.024058 4.540461 4.674940 1.396803 2.512266 2.410668 4.009349 5.349453 3.600882 0.000000 3.715362 7.000806 6.218575 6.466971 4.302605 4.462555 4.280365 5.038351 2.429663 2.836585 1.403359 4.712159 0.000000 4.362281 3.566229 4.324246 3.416587 3.335275 2.428094 3.831065 1.399454 4.767857 5.674727 4.809228 2.774592 5.730458 0.000000 3.617861 6.947366 5.174509 6.079399 3.874948 5.334326 4.829954 5.536856 2.393758 1.391605 2.770583 6.121454 2.421153 6.448831 0.000000 2.907697 2.220914 2.414396 1.281830 2.410246 2.536595 3.004084 1.490414 3.649640 4.215659 4.404145 3.798103 5.478479 2.474481 5.304421 0.000000 4.156074 7.532761 6.050685 6.789425 4.322769 5.385026 5.077428 5.739373 2.781138 2.439249 2.405211 5.868791 1.393636 6.480425 1.398413 5.853166 0.000000 4.814548 4.808272 6.410524 5.119757 4.988901 2.431197 3.806119 2.794651 5.077622 6.325163 4.568757 1.393239 5.466873 2.407935 6.972625 4.283737 6.614696 0.000000 5.108944 4.549845 5.680231 4.663236 4.414565 2.810931 4.324380 2.425894 5.395974 6.464764 5.095081 2.411273 5.932553 1.392520 7.117189 3.767452 6.892709 1.393397 0.000000 2.754463 5.425830 3.823116 4.485002 3.688260 4.996590 4.186937 4.993704 2.531064 1.504484 3.816610 6.194374 4.340947 6.175637 2.533264 4.197464 3.825963 7.188429 7.179873 0.000000 4.963771 8.020036 7.468495 7.612850 5.384345 5.170885 5.214426 5.842787 3.804650 4.344920 2.517813 5.013131 1.508503 6.291186 3.816629 6.553896 2.535634 5.553772 6.169253 5.849206 0.000000 3.384756 3.605855 1.240622 2.351885 1.341550 3.632837 3.988591 2.611148 3.669355 3.762989 4.493247 4.831934 5.263428 3.271138 4.635326 1.511917 5.311717 5.225554 4.577815 3.651980 6.435757 0.000000 4.490663 5.969402 2.780742 4.765582 1.456587 5.054628 5.389445 4.318369 3.949725 3.521642 4.422426 5.966709 4.505287 4.670842 3.608668 3.784523 4.112725 6.242267 5.658573 3.824127 5.579655 2.442073 0.000000 4.639796 1.438962 4.854891 2.314928 5.812603 4.439335 4.261744 4.104364 5.950303 6.565495 6.869594 5.487080 8.186215 4.958704 7.912733 3.472536 8.634436 6.140238 5.914295 6.061097 9.273714 4.662949 7.063592 0.000000 2.001613 2.571952 5.085492 3.024244 4.743914 2.144594 1.090971 2.918205 3.277743 4.345574 3.920502 3.155538 5.317586 4.211606 5.609470 3.092078 6.019964 4.375557 4.803770 4.507466 6.292197 4.265073 6.011945 3.372428 0.000000 2.085510 4.175847 6.001750 4.452031 4.998501 2.152862 1.092997 3.441688 2.715704 4.043877 2.779254 2.590385 4.130268 4.578145 5.035011 4.072185 5.083015 3.981565 4.797837 4.736529 4.876022 4.991689 6.134152 5.121796 1.769412 0.000000 2.723408 5.534526 6.019586 5.374830 4.291200 2.691803 2.573388 3.690707 2.155571 3.421651 1.081050 2.754348 2.143151 4.485003 3.851607 4.494596 3.379626 3.770889 4.527604 4.685467 2.692478 4.887550 5.126187 6.741391 3.649181 2.246546 0.000000 3.885964 4.878493 6.877895 5.324400 5.489355 2.143955 2.689041 3.391937 4.190365 5.591574 3.613078 1.084788 4.695199 3.859209 6.312819 4.675647 5.954108 2.149084 3.393206 6.522316 4.842904 5.694518 6.709395 6.050001 3.339192 2.306947 2.603314 0.000000 5.040893 3.868995 3.991254 3.509730 3.323639 3.405831 4.699608 2.148423 5.425278 6.138090 5.586807 3.858846 6.410342 1.084291 6.874206 2.649499 7.001403 3.392745 2.151769 6.488957 7.024118 3.142803 4.530262 5.156406 4.992087 5.538015 5.398573 4.943420 0.000000 4.481482 7.658184 5.429537 6.680823 4.404409 6.309059 5.782133 6.389090 3.378257 2.135626 3.855900 7.159120 3.399727 7.278651 1.085340 5.979106 2.151019 7.977945 8.029914 2.727239 4.684729 5.115852 3.822978 8.537425 6.480460 6.039193 4.936909 7.384985 7.595489 0.000000 5.240123 8.578686 6.845469 7.794762 5.087720 6.382321 6.142968 6.695588 3.865764 3.413633 3.393033 6.772166 2.150853 7.326285 2.154435 6.822849 1.084733 7.417212 7.673924 4.686909 2.749359 6.168944 4.637193 9.692997 7.099176 6.107096 4.280191 6.835253 7.796701 2.472043 0.000000 5.725471 5.789921 7.472524 6.183697 5.963103 3.408424 4.661510 3.878571 5.901610 7.179058 5.210317 2.149530 5.981038 3.393398 7.728034 5.367648 7.217070 1.083952 2.154060 8.135579 5.805652 6.282044 7.145332 7.070017 5.236574 4.641615 4.312469 2.471724 4.293149 8.754327 7.943552 0.000000 6.163759 5.401469 6.328653 5.498812 5.090449 3.894655 5.408118 3.405499 6.386476 7.398016 6.020307 3.397078 6.728744 2.149091 7.960713 4.623092 7.669101 2.155918 1.083745 8.121617 6.828215 5.302093 6.217254 6.714291 5.867359 5.860078 5.461257 4.292946 2.476989 8.839495 8.369508 2.489782 0.000000 2.750975 5.376807 4.500373 4.634087 4.557805 5.178530 4.100454 5.356840 2.853880 2.158852 4.173435 6.378926 4.851731 6.651351 3.262357 4.582692 4.474032 7.503184 7.621133 1.094669 6.331600 4.339031 4.866033 5.822853 4.236270 4.551974 4.927621 6.588821 7.048675 3.495598 5.364856 8.433988 8.620095 0.000000 3.831805 6.387382 4.228472 5.351923 4.223439 6.023512 5.267873 5.934792 3.433195 2.147976 4.587641 7.199100 4.840591 7.035976 2.631462 5.066723 4.028074 8.138862 8.066095 1.091447 6.328101 4.279533 3.984405 6.960674 5.595740 5.785898 5.546260 7.535250 7.255024 2.367146 4.695774 9.078222 8.961141 1.771779 0.000000 2.728140 4.665184 2.787606 3.583842 3.080677 4.659790 4.047830 4.393266 2.845277 2.158618 4.163925 5.959399 4.838675 5.532775 3.256025 3.369969 4.460493 6.848518 6.666277 1.093348 6.318492 2.748389 3.384294 5.298307 4.251296 4.811827 4.917519 6.445055 5.724250 3.488723 5.347540 7.859443 7.573627 1.755647 1.770443 0.000000 5.228856 8.352103 8.221077 8.089916 6.224362 5.457686 5.338371 6.339595 4.180087 4.838836 2.874370 5.172794 2.158019 6.866389 4.419608 7.119096 3.217495 5.828713 6.646472 6.318017 1.095033 7.167220 6.529696 9.548036 6.377390 4.784619 2.825788 4.771561 7.696166 5.302394 3.446452 5.973587 7.344208 6.635383 6.848143 6.866526 0.000000 5.122305 7.774682 7.388795 7.430669 5.212871 4.804052 5.152366 5.413522 4.119101 4.843784 2.786753 4.446658 2.159231 5.652159 4.481131 6.305141 3.296355 4.762159 5.362286 6.317740 1.094184 6.279702 5.545502 9.101618 6.240509 4.873935 2.660582 4.359102 6.390527 5.389953 3.571547 4.925782 5.928525 6.845142 6.879319 6.621364 1.760715 0.000000 5.841260 8.943400 7.997086 8.433882 5.887807 6.160512 6.222546 6.712937 4.586453 4.860458 3.427141 6.032560 2.159894 7.086667 4.040797 7.339916 2.646851 6.471023 6.983385 6.342784 1.091960 7.040683 5.826996 10.201916 7.296862 5.930238 3.749942 5.908175 7.728285 4.719051 2.407297 6.691428 7.558193 6.906324 6.659418 6.862299 1.768627 1.771486 0.000000 3.137196 4.619927 3.152943 3.752070 1.011024 3.012023 3.611365 2.441093 2.801450 3.211667 3.027748 3.839123 3.586807 2.918365 3.714707 2.520601 3.886194 4.176581 3.782334 3.917907 4.555414 2.031146 2.128884 5.926133 4.358617 4.325974 3.396087 4.610100 3.195584 4.446955 4.698129 5.108645 4.527518 4.702591 4.580207 3.500910 5.364918 4.301429 5.150547 0.000000 4.813787 6.669259 3.833174 5.569829 2.074688 5.260118 5.652444 4.699174 4.010039 3.642936 4.156712 5.972214 3.943454 4.945291 3.379403 4.473826 3.540550 6.187257 5.711278 4.299718 4.839551 3.314446 1.087964 7.852438 6.422836 6.248590 4.869865 6.636204 4.916194 3.642530 3.905217 6.983596 6.218443 5.346868 4.431128 4.091316 5.857310 4.797458 4.957400 2.288738 0.000000 4.387540 6.166656 2.809663 4.909907 2.108361 5.469036 5.509586 4.858461 3.821420 3.037902 4.524622 6.501892 4.587093 5.443442 3.116074 4.117909 3.940713 6.963500 6.489807 3.068191 5.828725 2.749685 1.092419 7.121456 6.064968 6.236038 5.371173 7.157967 5.363118 3.107926 4.467334 7.895416 7.138490 4.146793 3.024260 2.728310 6.715017 5.988217 6.047166 2.791386 1.777040 0.000000 5.416942 6.370011 2.807046 5.114624 2.104063 5.773633 6.241408 4.837009 4.997950 4.567193 5.470657 6.668389 5.543975 4.968708 4.643959 4.210919 5.140097 6.779347 6.000175 4.689968 6.530630 2.786276 1.091720 7.411827 6.784096 7.053699 6.112400 7.498246 4.588520 4.736403 5.570122 7.677249 6.415545 5.721086 4.754383 4.116088 7.515408 6.412234 6.720422 2.899108 1.776852 1.775424 0.000000 5.179649 2.018310 5.863586 3.219346 6.622826 4.685228 4.533570 4.552357 6.522056 7.285529 7.315254 5.522729 8.680521 5.315687 8.634378 4.232635 9.258165 6.152288 6.064584 6.896549 9.664919 5.556240 7.940957 1.089567 3.569738 5.240000 7.041356 5.979202 5.617227 9.329342 10.330247 6.977313 6.835804 6.586493 7.845539 6.214026 9.846279 9.447413 10.646003 6.613509 8.663496 8.051105 8.323425 0.000000 5.440943 2.090093 4.786321 2.591643 6.062865 5.194322 5.179185 4.602554 6.684530 7.178388 7.639131 6.248442 8.902319 5.266767 8.492525 3.800917 9.270248 6.740560 6.309498 6.565297 10.013868 4.812317 7.240121 1.092432 4.371871 6.103243 7.567331 6.914686 5.242123 9.041448 10.301726 7.684538 6.997234 6.417062 7.374051 5.688261 10.369625 9.807566 10.899732 6.317989 8.109499 7.318117 7.433366 1.788480 0.000000 4.371227 2.088604 4.894907 2.601783 5.939700 4.745242 4.222173 4.563724 5.699124 6.181626 6.751829 5.893636 8.052475 5.611844 7.561623 3.778613 8.393970 6.726948 6.608398 5.517876 9.235371 4.799400 7.089060 1.092379 3.275942 5.033624 6.733590 6.350385 5.861914 8.121965 9.455234 7.674689 7.485801 5.130276 6.381855 4.839828 9.470319 9.192364 10.144922 6.091464 7.894163 6.982348 7.514730 1.788023 1.794701 0.000000 C19H22N2O3 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 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2085,-.3888,-1.6153;-3.4229,-.4957,-.9432;-1.1534,-2.7449,1.6224;-2.6362,-1.3272,-.1664;.2416,-.9727,1.8307;-1.057,1.4859,-.5957;-.6082,.7718,-1.8529;-1.5896,.793,.5046;1.4837,-.2437,-1.1155;2.1604,-1.4525,-.8568;2.0835,.9866,-.8564;-.9632,2.8781,-.5304;3.3754,1.0522,-.3121;-1.9921,1.4971,1.645;3.4411,-1.3681,-.3191;-1.7539,-.6884,.5093;4.0472,-.1386,-.0422;-1.3867,3.5787,.5969;-1.8989,2.8857,1.6919;1.4975,-2.7747,-1.1322;4.0025,2.3966,-.0386;-.8711,-1.5636,1.3698;1.2669,-1.7274,2.5385;-4.3447,-1.2741,-1.7276;-1.476,.3742,-2.3812;-.0909,1.4665,-2.5195;1.56,1.9099,-1.0618;-.5402,3.4165,-1.3718;-2.3877,.9495,2.4931;3.9749,-2.2876,-.1012;5.0434,-.1124,.3861;-1.303,4.6591,.6241;-2.2208,3.4193,2.5785;1.2344,-2.8758,-2.19;2.1586,-3.6004,-.8633;.5685,-2.881,-.5655;4.1904,2.9384,-.9715;3.3428,3.023,.5695;4.954,2.2912,.4866;.4777,-.0499,1.4919;2.0927,-1.0559,2.7639;1.6333,-2.5537,1.925;.8684,-2.1322,3.4708;-4.9246,-.5437,-2.291;-5.0032,-1.8569,-1.0794;-3.8033,-1.9312,-2.412; 0.3213431 0.2174125 0.1782663 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= 660 RedAO= T EigKep= 1.01D-06 NBF= 660 NBsUse= 656 1.00D-06 EigRej= 8.73D-07 NBFU= 656 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= 681 681 681 681 681 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1072.75904496098 -1072.75904496 1 1.068168544884e+03 -6.834965297122e+03 2.526635372097e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245773026 LenY= 4245304486 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 3.7526 330.39 0.0220 0.000 87 88 0.70526 -1072.62113855 2 Singlet-A 4.3690 283.78 0.0140 0.000 85 88 -0.13729 86 88 0.67398 3 Singlet-A 4.4426 279.08 0.0126 0.000 81 88 -0.16913 83 88 -0.29766 84 88 -0.11935 85 88 0.55995 86 88 0.18469 4 Singlet-A 4.5413 273.02 0.0100 0.000 87 89 0.69259 5 Singlet-A 4.7318 262.02 0.0109 0.000 83 88 -0.16659 84 88 0.66158 85 90 -0.10216 6 Singlet-A 4.7553 260.73 0.0032 0.000 87 90 0.69332 7 Singlet-A 4.9399 250.98 0.1387 0.000 81 88 0.40782 83 88 0.38017 85 88 0.36424 87 91 0.10702 8 Singlet-A 4.9596 249.99 0.0259 0.000 81 88 -0.10464 86 92 0.28084 87 91 0.60567 9 Singlet-A 5.0493 245.55 0.0469 0.000 80 88 0.50320 81 88 -0.32705 82 88 0.26855 83 88 0.19991 85 88 0.10808 10 Singlet-A 5.1538 240.57 0.0098 0.000 84 89 0.15983 84 90 -0.10329 85 89 0.11619 85 90 0.20338 86 89 0.60832 PT54660.700S Mon May 2 05:55:23 2022 -19.18397 -19.15720 -19.10502 -14.38458 -14.35098 -10.29156 -10.23494 -10.23258 -10.22932 -10.21363 -10.20082 -10.19659 -10.19653 -10.18554 -10.18177 -10.18131 -10.18110 -10.18067 -10.17689 -10.16895 -10.16661 -10.16234 -10.15837 -10.15750 -1.11175 -1.06762 -1.05315 -0.93669 -0.90266 -0.86851 -0.85872 -0.79394 -0.77756 -0.77050 -0.74462 -0.73110 -0.71646 -0.69725 -0.69244 -0.65112 -0.63845 -0.61717 -0.61080 -0.59397 -0.58500 -0.57235 -0.53971 -0.53522 -0.51424 -0.49756 -0.49435 -0.48314 -0.47294 -0.47172 -0.46813 -0.46269 -0.45735 -0.45246 -0.44444 -0.43496 -0.42220 -0.42012 -0.41774 -0.40857 -0.40546 -0.39709 -0.39583 -0.39455 -0.39376 -0.38562 -0.37858 -0.37251 -0.36808 -0.36568 -0.35609 -0.35246 -0.34420 -0.32596 -0.32152 -0.29949 -0.29197 -0.27663 -0.27094 -0.26290 -0.25855 -0.24445 -0.22291 -0.06174 -0.03202 -0.02569 -0.01154 -0.00039 0.00342 0.01490 0.01622 0.01997 0.03009 0.03069 0.03477 0.03527 0.03967 0.04471 0.04879 0.05219 0.05416 0.05901 0.06067 0.06275 0.06670 0.07021 0.07736 0.07950 0.08038 0.08544 0.08865 0.09130 0.09609 0.10031 0.10408 0.10459 0.10727 0.10896 0.11049 0.11371 0.12254 0.12574 0.13009 0.13161 0.13416 0.13535 0.13700 0.14036 0.14474 0.14838 0.15143 0.15479 0.15732 0.15848 0.16126 0.16555 0.16865 0.17419 0.17622 0.17712 0.17927 0.18309 0.18752 0.19017 0.19158 0.19312 0.19431 0.19560 0.19909 0.20256 0.20721 0.21097 0.21136 0.21415 0.21541 0.21784 0.21909 0.22101 0.22251 0.22635 0.22996 0.23250 0.23570 0.23765 0.24136 0.24292 0.24403 0.24740 0.24869 0.25187 0.25579 0.25918 0.25960 0.26428 0.26785 0.27034 0.27216 0.27508 0.27688 0.28034 0.28366 0.29063 0.29452 0.29672 0.29983 0.30261 0.30617 0.30686 0.31192 0.31522 0.31877 0.32239 0.32481 0.32688 0.32803 0.33605 0.33660 0.33939 0.34441 0.34922 0.35310 0.35535 0.35783 0.36086 0.36235 0.36756 0.37501 0.37644 0.38118 0.38518 0.38622 0.39450 0.39607 0.40117 0.41809 0.41908 0.42410 0.42838 0.43437 0.44043 0.44193 0.45343 0.46295 0.46827 0.47678 0.48321 0.49252 0.50024 0.50171 0.50611 0.51429 0.51875 0.52206 0.53774 0.54462 0.54779 0.55171 0.55763 0.56056 0.56313 0.57275 0.57427 0.57912 0.58324 0.59102 0.59187 0.59712 0.60108 0.60769 0.61183 0.61828 0.61960 0.62615 0.63444 0.64189 0.64781 0.65138 0.65928 0.66077 0.66839 0.67603 0.67958 0.68611 0.69026 0.69577 0.69838 0.70047 0.70229 0.70637 0.71160 0.71394 0.71551 0.72176 0.72608 0.72877 0.73226 0.73537 0.74302 0.74858 0.75290 0.75745 0.76189 0.76330 0.76921 0.77706 0.78094 0.78445 0.78924 0.79714 0.80234 0.80566 0.80848 0.81686 0.82293 0.83026 0.83771 0.84747 0.86114 0.86315 0.87208 0.87756 0.88583 0.89427 0.90376 0.91271 0.91555 0.93097 0.93717 0.94212 0.95149 0.95578 0.96049 0.96457 0.97562 0.97630 0.98839 0.99671 1.00580 1.01255 1.02262 1.02452 1.03705 1.04012 1.04483 1.04839 1.05109 1.06138 1.06665 1.07307 1.08364 1.09246 1.09984 1.10219 1.11312 1.12314 1.12961 1.14557 1.15617 1.17317 1.17703 1.18213 1.19309 1.20332 1.21124 1.21905 1.22854 1.24379 1.24470 1.26885 1.27690 1.29233 1.30847 1.31186 1.32943 1.34304 1.35956 1.36468 1.37218 1.38018 1.38497 1.39726 1.40761 1.41636 1.41813 1.43781 1.44937 1.45224 1.47038 1.47828 1.48199 1.49644 1.50538 1.51462 1.51807 1.52351 1.53322 1.53864 1.54028 1.55354 1.56219 1.56591 1.56954 1.57106 1.57461 1.57975 1.58257 1.58541 1.59116 1.59358 1.59728 1.60520 1.61534 1.62387 1.62803 1.63252 1.64121 1.64539 1.65052 1.65845 1.66539 1.67342 1.67761 1.68735 1.69564 1.70609 1.71476 1.72902 1.72944 1.73774 1.74702 1.75578 1.76250 1.76661 1.76886 1.78283 1.78309 1.79307 1.80510 1.81421 1.82137 1.82521 1.82669 1.84300 1.84835 1.85636 1.86428 1.87165 1.87870 1.88127 1.89186 1.90648 1.91497 1.92525 1.93097 1.94208 1.94328 1.95423 1.95665 1.96156 1.97294 1.97501 1.98947 1.99111 2.00484 2.01328 2.02112 2.02580 2.03693 2.04395 2.05719 2.06902 2.07647 2.08658 2.09696 2.10577 2.12110 2.12849 2.13190 2.14706 2.15804 2.16078 2.16859 2.17238 2.17449 2.19671 2.21720 2.22608 2.24242 2.28629 2.29342 2.29730 2.30621 2.31871 2.32666 2.33871 2.34489 2.35502 2.38687 2.40208 2.41425 2.43239 2.43495 2.43869 2.44374 2.45467 2.46622 2.47350 2.48730 2.49292 2.50295 2.50945 2.51600 2.52834 2.54255 2.55267 2.56578 2.57639 2.58302 2.59074 2.59255 2.59391 2.61307 2.61704 2.61978 2.63284 2.64356 2.66025 2.66181 2.67180 2.67465 2.69178 2.69926 2.70280 2.71140 2.72069 2.73713 2.74968 2.75239 2.76574 2.77225 2.77789 2.78472 2.79671 2.80340 2.81191 2.81986 2.82228 2.83296 2.83733 2.84614 2.85826 2.87395 2.87568 2.88249 2.88928 2.89853 2.91241 2.91780 2.93081 2.93360 2.94234 2.95327 2.96695 2.96982 2.98149 2.98610 2.98903 3.01861 3.02777 3.03963 3.05746 3.07836 3.08410 3.09197 3.11692 3.12140 3.13337 3.14541 3.15653 3.18137 3.20435 3.21176 3.21942 3.22989 3.23412 3.25512 3.27771 3.30855 3.33069 3.34971 3.37281 3.38661 3.39479 3.42064 3.43468 3.45401 3.47226 3.51558 3.56081 3.58691 3.60214 3.61809 3.64344 3.67984 3.70352 3.71835 3.77735 3.79466 3.79664 3.80568 3.80770 3.82262 3.82667 3.83997 3.85342 3.87660 3.90032 3.92355 3.97441 4.03174 4.04442 4.06347 4.07560 4.09135 4.12533 4.13596 4.18029 4.22895 4.24271 4.28973 4.31276 4.36314 4.37772 4.40015 4.71225 4.85105 4.86267 4.87050 4.99454 5.05591 5.12674 5.20110 5.25803 5.47058 5.47436 5.74766 5.81838 5.82868 23.63511 23.65444 23.87369 23.88588 23.92377 23.93180 23.94278 23.95469 23.96325 23.97616 23.98954 24.00493 24.03087 24.08153 24.08830 24.09978 24.11113 24.18609 24.18899 35.57630 35.62630 49.91832 49.99495 50.04453 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 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 -0.061839 0.053928 -0.478335 -0.186280 -0.059099 0.945558 -0.660851 0.210395 -0.183846 0.397854 0.142838 -0.185499 0.121845 -0.266315 -0.330972 -0.398719 -0.625329 -0.303628 -0.373329 -0.549791 -0.550215 -0.094970 -0.302346 -0.253188 0.232154 0.192746 0.161200 0.159679 0.162982 0.149273 0.146662 0.169152 0.171493 0.177394 0.163193 0.180641 0.177956 0.166906 0.156898 0.345589 0.181596 0.182035 0.180124 0.186423 0.173973 0.174067 -0.00000 2.5128 8.1851 -0.9486 8.6145 -133.4515 -145.6606 -134.2783 -8.6466 14.0777 7.4035 4.3453 -7.8638 3.5185 -8.6466 14.0777 7.4035 -40.2623 89.5124 1.1929 32.2197 -13.9840 -10.2793 -32.5102 16.8357 -30.2164 -37.4922 -4590.1913 -2968.5242 -1504.1115 137.7333 273.8464 -135.2951 109.7839 84.3344 6.7647 -1308.9287 -1022.6016 -759.6553 63.1858 36.6334 -24.9058 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-324 APULGAR 2022-05-02T00:00:00.000 0 Electronic spectrum dimoxystrobin CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1072.759045 RMSD=8.343e-09 PG=C01 [X(C19H22N2O3)] 0 0.2898914415 -0.4714990974 -1.5725740891 0 -3.3741558385 -0.2573895103 -1.1490452902 0 -1.4762983119 -2.5943260453 1.63108023 0 -2.7131662422 -1.1229653026 -0.2960562404 0 0.0458654859 -0.9360614702 1.8831406678 0 -0.8782649366 1.5348556046 -0.6974906867 0 -0.4089100589 0.7430920001 -1.8994861798 0 -1.5387936545 0.9264406666 0.3833204186 0 1.5369114558 -0.4139560996 -0.9907073443 0 2.0910536368 -1.6643488473 -0.6509385223 0 2.2195353053 0.7713501654 -0.7268655356 0 -0.6723448597 2.9160482444 -0.6664648485 0 3.4734872652 0.7498582464 -0.0971355339 0 -1.9552592833 1.7003810824 1.4723768385 0 3.3360062587 -1.6664312871 -0.0291244225 0 -1.82694806 -0.5353972995 0.4198139122 0 4.0235920546 -0.4818424726 0.2528921599 0 -1.1091064393 3.6877491868 0.408166522 0 -1.7489676673 3.0774771526 1.4850604453 0 1.3390793173 -2.9366087205 -0.9326491427 0 4.1918848718 2.0471367151 0.1795500001 0 -1.079642558 -1.4495281296 1.3641608507 0 0.9550572636 -1.747086467 2.6814224457 0 -4.304138116 -0.9844541461 -1.9719190544 0 -1.2702341129 0.3998245001 -2.4743831004 0 0.207913254 1.3695396178 -2.5488967337 0 1.7902035457 1.7266783444 -0.9946190831 0 -0.1509267749 3.3885419564 -1.4920778712 0 -2.4506456344 1.2167221036 2.3068550878 0 3.7750448012 -2.6184529162 0.2516997185 0 4.9880013541 -0.5223542895 0.7477858498 0 -0.9368824236 4.7579312937 0.4096226509 0 -2.0828554251 3.6661296108 2.3315302531 0 1.1389795913 -3.0525805807 -2.0026071057 0 1.9092168651 -3.8038823987 -0.5949557797 0 0.369035562 -2.9468228866 -0.4283459689 0 4.4859552065 2.5390131261 -0.753550501 0 3.5484463917 2.7461284987 0.7223548497 0 5.0943478383 1.8824721242 0.771852411 0 0.3805772043 -0.048004556 1.534583164 0 1.8176908553 -1.1380749923 2.9434033393 0 1.2905561614 -2.6213923195 2.1189207501 0 0.4631807693 -2.085335398 3.5954781484 0 -4.7820707065 -0.2290678732 -2.5949184249 0 -5.0506695445 -1.4885792242 -1.3538926898 0 -3.7757646155 -1.7070280553 -2.5980184149 Gaussian 16 2-May-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 132 C1[X(C19H22N2O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 304.21489999999983 AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2899,-.4715,-1.5726;-3.3742,-.2574,-1.149;-1.4763,-2.5943,1.6311;-2.7132,-1.123,-.2961;.0459,-.9361,1.8831;-.8783,1.5349,-.6975;-.4089,.7431,-1.8995;-1.5388,.9264,.3833;1.5369,-.414,-.9907;2.0911,-1.6643,-.6509;2.2195,.7713,-.7269;-.6723,2.916,-.6665;3.4735,.7499,-.0971;-1.9553,1.7004,1.4724;3.336,-1.6664,-.0291;-1.8269,-.5354,.4198;4.0236,-.4818,.2529;-1.1091,3.6877,.4082;-1.749,3.0775,1.4851;1.3391,-2.9366,-.9326;4.1919,2.0471,.1795;-1.0796,-1.4495,1.3642;.9551,-1.7471,2.6814;-4.3041,-.9845,-1.9719;-1.2702,.3998,-2.4744;.2079,1.3695,-2.5489;1.7902,1.7267,-.9946;-.1509,3.3885,-1.4921;-2.4506,1.2167,2.3069;3.775,-2.6185,.2517;4.988,-.5224,.7478;-.9369,4.7579,.4096;-2.0829,3.6661,2.3315;1.139,-3.0526,-2.0026;1.9092,-3.8039,-.595;.369,-2.9468,-.4283;4.486,2.539,-.7536;3.5484,2.7461,.7224;5.0943,1.8825,.7719;.3806,-.048,1.5346;1.8177,-1.1381,2.9434;1.2906,-2.6214,2.1189;.4632,-2.0853,3.5955;-4.7821,-.2291,-2.5949;-5.0507,-1.4886,-1.3539;-3.7758,-1.707,-2.598; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/dimoxystrobin/water #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Wat 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,70=32201,72=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=1/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point dimoxystrobin CONF39 water Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 2 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 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1278 A 1134 A 1134 1634 1278 87 87 2167.4441397984 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 -0.0556841696 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 3.694653 0.000000 4.229565 4.097833 0.000000 3.327501 1.383372 2.721874 0.000000 3.495330 4.620746 2.265029 3.520808 0.000000 2.481092 3.105723 4.778078 3.254539 3.690407 0.000000 1.438898 3.218199 4.974191 3.370868 4.163489 1.513928 0.000000 3.020571 2.667987 3.735854 2.457797 2.868714 1.405212 2.553715 0.000000 1.377294 4.916113 4.550518 4.364447 3.279453 3.117197 2.439439 3.625545 0.000000 2.348720 5.665347 4.335720 4.847635 3.336878 4.365081 3.688423 4.577955 1.409255 0.000000 2.446104 5.703150 5.526922 5.301469 3.801609 3.190638 2.878292 3.921939 1.393032 2.440267 0.000000 3.636263 4.195637 6.024058 4.540461 4.674940 1.396803 2.512266 2.410668 4.009349 5.349453 3.600882 0.000000 3.715362 7.000806 6.218575 6.466971 4.302605 4.462555 4.280365 5.038351 2.429663 2.836585 1.403359 4.712159 0.000000 4.362281 3.566229 4.324246 3.416587 3.335275 2.428094 3.831065 1.399454 4.767857 5.674727 4.809228 2.774592 5.730458 0.000000 3.617861 6.947366 5.174509 6.079399 3.874948 5.334326 4.829954 5.536856 2.393758 1.391605 2.770583 6.121454 2.421153 6.448831 0.000000 2.907697 2.220914 2.414396 1.281830 2.410246 2.536595 3.004084 1.490414 3.649640 4.215659 4.404145 3.798103 5.478479 2.474481 5.304421 0.000000 4.156074 7.532761 6.050685 6.789425 4.322769 5.385026 5.077428 5.739373 2.781138 2.439249 2.405211 5.868791 1.393636 6.480425 1.398413 5.853166 0.000000 4.814548 4.808272 6.410524 5.119757 4.988901 2.431197 3.806119 2.794651 5.077622 6.325163 4.568757 1.393239 5.466873 2.407935 6.972625 4.283737 6.614696 0.000000 5.108944 4.549845 5.680231 4.663236 4.414565 2.810931 4.324380 2.425894 5.395974 6.464764 5.095081 2.411273 5.932553 1.392520 7.117189 3.767452 6.892709 1.393397 0.000000 2.754463 5.425830 3.823116 4.485002 3.688260 4.996590 4.186937 4.993704 2.531064 1.504484 3.816610 6.194374 4.340947 6.175637 2.533264 4.197464 3.825963 7.188429 7.179873 0.000000 4.963771 8.020036 7.468495 7.612850 5.384345 5.170885 5.214426 5.842787 3.804650 4.344920 2.517813 5.013131 1.508503 6.291186 3.816629 6.553896 2.535634 5.553772 6.169253 5.849206 0.000000 3.384756 3.605855 1.240622 2.351885 1.341550 3.632837 3.988591 2.611148 3.669355 3.762989 4.493247 4.831934 5.263428 3.271138 4.635326 1.511917 5.311717 5.225554 4.577815 3.651980 6.435757 0.000000 4.490663 5.969402 2.780742 4.765582 1.456587 5.054628 5.389445 4.318369 3.949725 3.521642 4.422426 5.966709 4.505287 4.670842 3.608668 3.784523 4.112725 6.242267 5.658573 3.824127 5.579655 2.442073 0.000000 4.639796 1.438962 4.854891 2.314928 5.812603 4.439335 4.261744 4.104364 5.950303 6.565495 6.869594 5.487080 8.186215 4.958704 7.912733 3.472536 8.634436 6.140238 5.914295 6.061097 9.273714 4.662949 7.063592 0.000000 2.001613 2.571952 5.085492 3.024244 4.743914 2.144594 1.090971 2.918205 3.277743 4.345574 3.920502 3.155538 5.317586 4.211606 5.609470 3.092078 6.019964 4.375557 4.803770 4.507466 6.292197 4.265073 6.011945 3.372428 0.000000 2.085510 4.175847 6.001750 4.452031 4.998501 2.152862 1.092997 3.441688 2.715704 4.043877 2.779254 2.590385 4.130268 4.578145 5.035011 4.072185 5.083015 3.981565 4.797837 4.736529 4.876022 4.991689 6.134152 5.121796 1.769412 0.000000 2.723408 5.534526 6.019586 5.374830 4.291200 2.691803 2.573388 3.690707 2.155571 3.421651 1.081050 2.754348 2.143151 4.485003 3.851607 4.494596 3.379626 3.770889 4.527604 4.685467 2.692478 4.887550 5.126187 6.741391 3.649181 2.246546 0.000000 3.885964 4.878493 6.877895 5.324400 5.489355 2.143955 2.689041 3.391937 4.190365 5.591574 3.613078 1.084788 4.695199 3.859209 6.312819 4.675647 5.954108 2.149084 3.393206 6.522316 4.842904 5.694518 6.709395 6.050001 3.339192 2.306947 2.603314 0.000000 5.040893 3.868995 3.991254 3.509730 3.323639 3.405831 4.699608 2.148423 5.425278 6.138090 5.586807 3.858846 6.410342 1.084291 6.874206 2.649499 7.001403 3.392745 2.151769 6.488957 7.024118 3.142803 4.530262 5.156406 4.992087 5.538015 5.398573 4.943420 0.000000 4.481482 7.658184 5.429537 6.680823 4.404409 6.309059 5.782133 6.389090 3.378257 2.135626 3.855900 7.159120 3.399727 7.278651 1.085340 5.979106 2.151019 7.977945 8.029914 2.727239 4.684729 5.115852 3.822978 8.537425 6.480460 6.039193 4.936909 7.384985 7.595489 0.000000 5.240123 8.578686 6.845469 7.794762 5.087720 6.382321 6.142968 6.695588 3.865764 3.413633 3.393033 6.772166 2.150853 7.326285 2.154435 6.822849 1.084733 7.417212 7.673924 4.686909 2.749359 6.168944 4.637193 9.692997 7.099176 6.107096 4.280191 6.835253 7.796701 2.472043 0.000000 5.725471 5.789921 7.472524 6.183697 5.963103 3.408424 4.661510 3.878571 5.901610 7.179058 5.210317 2.149530 5.981038 3.393398 7.728034 5.367648 7.217070 1.083952 2.154060 8.135579 5.805652 6.282044 7.145332 7.070017 5.236574 4.641615 4.312469 2.471724 4.293149 8.754327 7.943552 0.000000 6.163759 5.401469 6.328653 5.498812 5.090449 3.894655 5.408118 3.405499 6.386476 7.398016 6.020307 3.397078 6.728744 2.149091 7.960713 4.623092 7.669101 2.155918 1.083745 8.121617 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AuxInfo=1/0/N:6;7;8;9;10;11;12;13;14;15;16;17;18;19;20;21;22;23;24;4;5;1;2;3;25;26;27;28;29;30;31;32;33;34;35;36;37;38;39;40;41;42;43;44;45;46/rA:46nO0O0O0N0N0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.2085,-.3888,-1.6153;-3.4229,-.4957,-.9432;-1.1534,-2.7449,1.6224;-2.6362,-1.3272,-.1664;.2416,-.9727,1.8307;-1.057,1.4859,-.5957;-.6082,.7718,-1.8529;-1.5896,.793,.5046;1.4837,-.2437,-1.1155;2.1604,-1.4525,-.8568;2.0835,.9866,-.8564;-.9632,2.8781,-.5304;3.3754,1.0522,-.3121;-1.9921,1.4971,1.645;3.4411,-1.3681,-.3191;-1.7539,-.6884,.5093;4.0472,-.1386,-.0422;-1.3867,3.5787,.5969;-1.8989,2.8857,1.6919;1.4975,-2.7747,-1.1322;4.0025,2.3966,-.0386;-.8711,-1.5636,1.3698;1.2669,-1.7274,2.5385;-4.3447,-1.2741,-1.7276;-1.476,.3742,-2.3812;-.0909,1.4665,-2.5195;1.56,1.9099,-1.0618;-.5402,3.4165,-1.3718;-2.3877,.9495,2.4931;3.9749,-2.2876,-.1012;5.0434,-.1124,.3861;-1.303,4.6591,.6241;-2.2208,3.4193,2.5785;1.2344,-2.8758,-2.19;2.1586,-3.6004,-.8633;.5685,-2.881,-.5655;4.1904,2.9384,-.9715;3.3428,3.023,.5695;4.954,2.2912,.4866;.4777,-.0499,1.4919;2.0927,-1.0559,2.7639;1.6333,-2.5537,1.925;.8684,-2.1322,3.4708;-4.9246,-.5437,-2.291;-5.0032,-1.8569,-1.0794;-3.8033,-1.9312,-2.412; 0.3213431 0.2174125 0.1782663 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= 1134 RedAO= T EigKep= 1.04D-06 NBF= 1134 NBsUse= 1127 1.00D-06 EigRej= 9.74D-07 NBFU= 1127 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= 1260 1257 1260 1260 1260 MxSgAt= 46 MxSgA2= 46. 1 Closed 1 1 1 -1072.76527634394 -1072.83097628867 -0.065699944733 -1072.83105141984 -0.000075131169 -1072.83123510029 -0.000183680456 -1072.83125352264 -0.000018422341 -1072.83125788191 -0.000004359274 -1072.83125808553 -0.000000203623 -1072.83125813638 -0.000000050845 -1072.83125813900 -0.000000002628 -1072.83125813873 0.000000000277 -1072.83125813917 -0.000000000447 -1072.83125813919 -0.000000000015 -1072.83125814 12 1.067853074605e+03 -6.834973134232e+03 2.526886466308e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4243423782 LenY= 4241789220 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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1.47112 1.47953 1.48360 1.49109 1.49765 1.50201 1.50283 1.50612 1.51146 1.51877 1.52337 1.52662 1.53662 1.54490 1.54693 1.55196 1.55382 1.55909 1.56415 1.57235 1.58196 1.58957 1.59428 1.59490 1.60463 1.60775 1.61356 1.62300 1.62606 1.63743 1.63904 1.64707 1.65135 1.66341 1.66650 1.67611 1.68299 1.68887 1.69975 1.70809 1.71282 1.71744 1.72795 1.73182 1.73681 1.74670 1.75057 1.76467 1.76945 1.77620 1.78238 1.79098 1.79536 1.80543 1.81541 1.82361 1.82839 1.84335 1.85004 1.85638 1.86895 1.88505 1.88699 1.90413 1.91025 1.91138 1.92417 1.93127 1.93804 1.94145 1.95048 1.95396 1.96082 1.96269 1.97208 1.97913 1.99012 2.00309 2.00804 2.01927 2.02734 2.03144 2.03883 2.04819 2.05082 2.05649 2.05974 2.06624 2.07029 2.07641 2.08844 2.09006 2.10224 2.10703 2.11753 2.12004 2.13113 2.13451 2.14716 2.15039 2.16340 2.16741 2.16871 2.17855 2.18874 2.19733 2.20443 2.21260 2.21555 2.23599 2.24496 2.25012 2.25674 2.26928 2.28211 2.29017 2.30903 2.31496 2.33380 2.33790 2.35136 2.36754 2.38124 2.39663 2.40083 2.41585 2.42247 2.43581 2.44137 2.45197 2.45975 2.46768 2.48258 2.49112 2.50840 2.51604 2.52066 2.53066 2.53830 2.54528 2.55647 2.56386 2.57775 2.60639 2.61902 2.62576 2.64060 2.65523 2.66220 2.67290 2.68382 2.70147 2.70788 2.72098 2.72488 2.73677 2.74439 2.74923 2.75860 2.76032 2.77161 2.78726 2.79509 2.80462 2.81919 2.82145 2.82435 2.83680 2.84515 2.84813 2.85331 2.85702 2.86826 2.87263 2.87815 2.89048 2.89400 2.90424 2.90565 2.91187 2.91389 2.92596 2.92663 2.93093 2.93804 2.93955 2.94509 2.95031 2.95460 2.96842 2.97407 2.98387 2.98559 2.98770 2.99374 3.00141 3.00569 3.02547 3.03226 3.03463 3.03770 3.04775 3.06259 3.07569 3.08292 3.08842 3.09446 3.10378 3.10615 3.11281 3.12465 3.13099 3.13727 3.14803 3.15771 3.16299 3.17259 3.17361 3.18425 3.18966 3.20130 3.20447 3.20948 3.22514 3.23243 3.24025 3.24457 3.25119 3.25640 3.25932 3.26710 3.27219 3.27460 3.28026 3.28911 3.29180 3.30107 3.30734 3.31011 3.31644 3.31844 3.32368 3.33300 3.34223 3.34329 3.35373 3.35923 3.36067 3.36321 3.38320 3.38857 3.39421 3.39797 3.40346 3.40971 3.42002 3.42898 3.43500 3.43648 3.44276 3.45188 3.45966 3.46935 3.47603 3.49302 3.49797 3.50166 3.50921 3.51753 3.52044 3.52546 3.53547 3.53914 3.54287 3.54870 3.55348 3.56144 3.57290 3.58115 3.58504 3.58531 3.59160 3.60452 3.61002 3.61280 3.61998 3.63156 3.63707 3.64730 3.65837 3.66305 3.66820 3.67767 3.68149 3.69360 3.69936 3.70651 3.72040 3.73670 3.74079 3.75129 3.75946 3.77583 3.78289 3.78584 3.79612 3.80599 3.80701 3.81142 3.81929 3.83141 3.83935 3.85194 3.85962 3.86302 3.87353 3.88071 3.90956 3.92333 3.93101 3.94659 3.95033 3.95847 3.97731 3.99946 4.01353 4.02081 4.03681 4.05477 4.05501 4.06267 4.07112 4.09719 4.10771 4.12738 4.13162 4.14986 4.16014 4.16338 4.17502 4.18230 4.19874 4.20259 4.21088 4.21676 4.22525 4.23805 4.24447 4.24800 4.25378 4.26511 4.27195 4.27988 4.28546 4.28808 4.30115 4.31152 4.32052 4.32452 4.32908 4.33298 4.33819 4.34685 4.35402 4.35955 4.36348 4.36744 4.37663 4.37989 4.38555 4.38764 4.39288 4.40197 4.40665 4.41127 4.41728 4.42902 4.43234 4.43639 4.44448 4.45343 4.45814 4.46577 4.47409 4.48799 4.49083 4.49773 4.49957 4.50171 4.50884 4.51180 4.52582 4.53053 4.53557 4.54925 4.55499 4.56609 4.57274 4.58208 4.58657 4.59517 4.61137 4.62306 4.63278 4.63937 4.65959 4.66181 4.66568 4.68191 4.69083 4.70228 4.70969 4.72924 4.73273 4.74690 4.76029 4.77535 4.79006 4.83008 4.83221 4.83672 4.86031 4.87090 4.88576 4.90085 4.91685 4.92347 4.93364 4.94944 4.97510 4.99290 5.00196 5.02511 5.09086 5.09155 5.09914 5.12531 5.16041 5.16444 5.17214 5.24160 5.27543 5.30382 5.32000 5.32810 5.34942 5.35605 5.37522 5.41790 5.44082 5.47162 5.47659 5.49687 5.53445 5.54220 5.59756 5.60319 5.61639 5.65516 5.66223 5.70311 5.71820 5.74189 5.75809 5.78358 5.79765 5.80217 5.81654 5.82213 5.82694 5.83285 5.85114 5.86134 5.87623 5.88027 5.89384 5.90644 5.90814 5.92464 5.93363 5.94707 5.96862 5.97387 5.99013 5.99861 6.04272 6.09256 6.10363 6.13051 6.20691 6.29153 6.32266 6.40563 6.42176 6.46137 6.57892 6.61704 6.66537 6.80167 6.82008 6.97108 7.06497 7.10479 7.14233 7.15208 7.16720 7.18870 7.19987 7.20509 7.20954 7.23126 7.24867 7.27526 7.28015 7.30360 7.32008 7.32657 7.33535 7.33842 7.34500 7.35192 7.35996 7.36423 7.37347 7.37726 7.39166 7.40348 7.41820 7.42386 7.43499 7.44072 7.45797 7.46349 7.48111 7.49137 7.50666 7.51254 7.53786 7.56425 7.57223 7.57984 7.59121 7.62192 7.62884 7.64735 7.67693 7.67813 7.69603 7.70873 7.71133 7.73504 7.78195 7.79855 7.82870 7.84457 7.87422 7.89179 7.89819 7.91090 7.95533 7.96469 7.96837 7.97307 7.97485 7.97974 7.99022 7.99695 8.01490 8.04541 8.05684 8.07315 8.08260 8.09370 8.13101 8.15327 8.17372 8.17628 8.23938 8.27109 8.29249 8.30984 8.33376 8.34426 8.36936 8.38926 8.40581 8.45127 8.46413 8.48665 8.50477 8.55093 8.60419 8.63019 8.78948 8.87715 9.39346 9.40175 10.30618 10.44975 10.45655 10.60904 10.64572 10.84808 11.14434 11.20280 11.26296 11.35016 14.42040 14.42621 14.48858 14.49693 14.50141 14.50809 14.58010 14.63269 14.67279 14.83491 14.87742 15.09159 15.11416 15.11725 15.16890 24.04887 24.14150 24.30587 24.39230 24.43781 24.45059 24.47323 24.96758 24.96899 24.97443 25.00435 25.07645 25.21065 25.36307 25.37059 25.40409 25.42170 25.77577 25.78605 36.18959 36.26955 50.25435 50.33054 50.44755 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 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 -0.693508 -0.242521 -0.935361 -0.783512 -0.464068 0.809268 -0.164462 0.540898 0.578938 0.418832 -0.609826 -0.409950 0.474952 -0.341706 -0.304953 0.518085 -0.573056 -0.466763 -0.403767 -0.561970 -0.628917 0.810157 -0.151615 -0.149556 0.198281 0.172742 0.164812 0.151448 0.161339 0.139000 0.146100 0.158748 0.159249 0.169826 0.140955 0.218168 0.174681 0.173128 0.141690 0.262901 0.170834 0.180012 0.158762 0.160441 0.163465 0.167798 -0.00000 2.4254 8.1013 -0.9937 8.5148 -133.5306 -145.8604 -134.0941 -8.8321 13.8393 7.3795 4.2977 -8.0320 3.7343 -8.8321 13.8393 7.3795 -41.7369 87.4921 1.0424 31.4718 -12.9419 -10.5341 -31.6626 16.4501 -30.1202 -36.3975 -4599.8028 -2974.2544 -1503.4674 130.1261 266.3053 -133.4766 107.7182 82.2071 6.4540 -1311.4493 -1023.1787 -760.9338 60.3337 35.7203 -24.6346 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-CIBELES2-324 APULGAR 2022-05-02T00:00:00.000 0 Single Point dimoxystrobin CONF39 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-1072.8312581 RMSD=2.927e-09 Dipole=1.2424117,3.0829898,-0.417056 Quadrupole=0.6177208,-4.5077302,3.8900094,-7.1582179,10.8273534,4.4145304 PG=C01 [X(C19H22N2O3)] 0 0.2898914415 -0.4714990974 -1.5725740891 0 -3.3741558385 -0.2573895103 -1.1490452902 0 -1.4762983119 -2.5943260453 1.63108023 0 -2.7131662422 -1.1229653026 -0.2960562404 0 0.0458654859 -0.9360614702 1.8831406678 0 -0.8782649366 1.5348556046 -0.6974906867 0 -0.4089100589 0.7430920001 -1.8994861798 0 -1.5387936545 0.9264406666 0.3833204186 0 1.5369114558 -0.4139560996 -0.9907073443 0 2.0910536368 -1.6643488473 -0.6509385223 0 2.2195353053 0.7713501654 -0.7268655356 0 -0.6723448597 2.9160482444 -0.6664648485 0 3.4734872652 0.7498582464 -0.0971355339 0 -1.9552592833 1.7003810824 1.4723768385 0 3.3360062587 -1.6664312871 -0.0291244225 0 -1.82694806 -0.5353972995 0.4198139122 0 4.0235920546 -0.4818424726 0.2528921599 0 -1.1091064393 3.6877491868 0.408166522 0 -1.7489676673 3.0774771526 1.4850604453 0 1.3390793173 -2.9366087205 -0.9326491427 0 4.1918848718 2.0471367151 0.1795500001 0 -1.079642558 -1.4495281296 1.3641608507 0 0.9550572636 -1.747086467 2.6814224457 0 -4.304138116 -0.9844541461 -1.9719190544 0 -1.2702341129 0.3998245001 -2.4743831004 0 0.207913254 1.3695396178 -2.5488967337 0 1.7902035457 1.7266783444 -0.9946190831 0 -0.1509267749 3.3885419564 -1.4920778712 0 -2.4506456344 1.2167221036 2.3068550878 0 3.7750448012 -2.6184529162 0.2516997185 0 4.9880013541 -0.5223542895 0.7477858498 0 -0.9368824236 4.7579312937 0.4096226509 0 -2.0828554251 3.6661296108 2.3315302531 0 1.1389795913 -3.0525805807 -2.0026071057 0 1.9092168651 -3.8038823987 -0.5949557797 0 0.369035562 -2.9468228866 -0.4283459689 0 4.4859552065 2.5390131261 -0.753550501 0 3.5484463917 2.7461284987 0.7223548497 0 5.0943478383 1.8824721242 0.771852411 0 0.3805772043 -0.048004556 1.534583164 0 1.8176908553 -1.1380749923 2.9434033393 0 1.2905561614 -2.6213923195 2.1189207501 0 0.4631807693 -2.085335398 3.5954781484 0 -4.7820707065 -0.2290678732 -2.5949184249 0 -5.0506695445 -1.4885792242 -1.3538926898 0 -3.7757646155 -1.7070280553 -2.5980184149