Gaussian 16 GINC-BELVIS6 APULGAR Optimization dimethirimol CONF3 water EM64L-G16RevC.01 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 34 34 57 57 444 (5D, 7F) 6-311+G(d,p) 96 96 C1[X(C11H19N3O)] C1[X(C11H19N3O)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq 190.13719999999995 0 1 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7531,1.9759,-1.3097;1.1212,1.0359,-.4926;1.2924,-1.2031,.1025;3.105,.2138,.3536;-2.2371,-.5158,-1.1233;-3.185,-.5345,.08;-.79,-.3413,-.7613;-3.1132,.7113,.9525;.0025,-1.3536,-.2679;-.2053,.9547,-.8882;1.8333,-.0121,-.0077;-4.1246,.681,2.0887;-.5378,-2.7362,-.0777;3.9495,-.8452,.8663;3.7079,1.5238,.2071;-2.5368,.291,-1.7939;-2.3759,-1.4395,-1.6909;-2.9805,-1.4151,.6968;-4.2079,-.6579,-.2899;-2.1064,.8104,1.3685;-3.2772,1.6002,.337;1.5465,1.9498,-.5776;-5.1474,.635,1.7096;-4.0475,1.5688,2.7177;-3.9741,-.1895,2.7305;.2697,-3.4647,-.0572;-1.2414,-3.0192,-.8591;-1.0689,-2.8098,.8737;4.8035,-1.0051,.207;4.3238,-.5833,1.8564;3.393,-1.7713,.942;4.7327,1.4755,.5623;3.7404,1.8505,-.8346;3.1956,2.2821,.8025; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/apulgar/opt-b3lyp-pople.com-4013577/Gau-27159.inp" -scrdir="/temporal/apulgar/opt-b3lyp-pople.com-4013577/" chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/dimethirimol/w #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 dimethirimol CONF3 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 16 14 14 14 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 15.9949146 14.0030740 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 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 2 2 2 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 -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 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 10 10 11 22 9 11 11 14 15 6 7 16 17 8 18 19 9 10 12 20 21 13 23 24 25 26 27 28 29 30 31 32 33 34 1.2331 1.3866 1.3567 1.0116 1.3504 1.3127 1.3412 1.4483 1.4495 1.5319 1.5018 1.0912 1.0931 1.5226 1.0945 1.0947 1.377 1.4275 1.5214 1.0939 1.0936 1.4966 1.0918 1.0908 1.0919 1.0877 1.0889 1.0921 1.0906 1.0903 1.0832 1.0856 1.0922 1.0918 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 11 9 11 11 14 6 6 6 7 7 16 5 5 5 8 8 18 5 5 9 6 6 6 12 12 20 3 3 7 1 1 2 2 2 3 8 8 8 23 23 24 9 9 9 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 22 22 11 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 12 20 21 20 21 21 7 13 13 2 7 7 3 4 4 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 123.9777 115.5407 120.4791 118.1489 121.6765 121.2902 117.005 114.102 108.773 108.6032 109.0803 110.2281 105.7087 114.2626 109.6834 108.3149 109.0636 109.2632 105.9197 123.7467 118.6017 117.6145 112.3517 109.6014 109.602 109.2464 109.6842 106.1643 124.4761 114.3924 121.1224 118.2966 126.8898 114.8128 120.9659 117.6366 121.3976 111.3648 111.562 111.2958 107.5 107.4358 107.4661 110.6794 112.4665 110.3973 108.6154 107.423 107.0632 110.4734 110.2426 110.5057 108.3873 108.6116 108.5581 108.6194 112.281 112.1739 107.296 107.1803 109.0455 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 22 22 10 10 22 22 11 11 9 9 14 14 15 15 11 11 11 15 15 15 11 11 11 14 14 14 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 5 5 5 18 18 18 19 19 19 5 5 10 10 5 5 9 9 6 6 6 20 20 20 21 21 21 3 3 3 7 7 7 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 1 7 1 7 3 4 3 4 7 13 2 4 2 3 2 3 29 30 31 29 30 31 32 33 34 32 33 34 8 18 19 8 18 19 8 18 19 9 10 9 10 9 10 12 20 21 12 20 21 12 20 21 3 13 3 13 1 2 1 2 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 179.7472 -0.5495 0.3239 -179.9728 0.8295 -179.1481 -179.7743 0.2481 0.2637 -178.6452 -0.6438 179.3329 -179.2205 0.802 -1.217 178.8055 117.7442 -122.4834 -2.4777 -60.341 59.4315 179.4372 179.8354 -61.6691 61.5477 -2.0716 116.4239 -120.3593 57.559 -65.2427 179.5899 -64.4664 172.7319 57.5645 -179.0572 58.1412 -57.0263 77.7484 -99.9779 -160.3952 21.8784 -44.7515 137.5222 176.8483 -61.4995 54.6374 -60.0141 61.6381 177.7751 55.3383 176.9905 -66.8725 -177.7694 1.0698 -0.0222 178.817 -2.3099 178.0168 179.8236 0.1503 -61.1079 178.7747 58.7475 177.0377 56.9202 -63.107 61.0563 -59.0611 -179.0883 -22.8112 -144.5003 95.9924 158.2395 36.5505 -82.9569 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 459 A 444 A 692 459 1045.2688692899 34 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= 444 RedAO= T EigKep= 3.86D-06 NBF= 444 NBsUse= 443 1.00D-06 EigRej= 7.17D-07 NBFU= 443 Berny optimization. local minimum Step number 39 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00057 0.00097 0.00179 0.00353 0.00377 0.00427 0.00456 0.00964 0.01303 0.01538 0.01856 0.02119 0.02162 0.02452 0.02735 0.02903 0.03620 0.03641 0.04556 0.04854 0.04904 0.05314 0.05402 0.05534 0.05596 0.06792 0.07360 0.07425 0.07565 0.07740 0.07770 0.08452 0.08682 0.09595 0.12191 0.12334 0.13016 0.15225 0.15666 0.15816 0.15887 0.15986 0.16002 0.16016 0.16060 0.16070 0.16105 0.16180 0.16433 0.16751 0.21214 0.21549 0.22733 0.23070 0.23243 0.23946 0.24718 0.25096 0.26187 0.27152 0.30046 0.30401 0.31256 0.32664 0.33431 0.34098 0.34287 0.34312 0.34403 0.34439 0.34554 0.34583 0.34600 0.34614 0.34639 0.34725 0.34798 0.34852 0.34939 0.35022 0.35362 0.35618 0.36269 0.36735 0.37901 0.38414 0.40701 0.42368 0.45064 0.47249 0.49517 0.50488 0.53963 0.62032 0.66338 0.83767 -2.29697315e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.36265 2.63416 2.58471 1.91397 2.57934 2.49707 2.56930 2.77169 2.77139 2.91320 2.85618 2.06523 2.06604 2.89432 2.07201 2.07254 2.61732 2.70573 2.89136 2.07116 2.07160 2.84065 2.06961 2.06780 2.06970 2.06446 2.05629 2.06950 2.07074 2.05722 2.05413 2.05488 2.07112 2.06397 2.15926 2.01139 2.11236 2.06511 2.06259 2.09336 2.03052 1.98374 1.90085 1.90311 1.89565 1.91769 1.85859 1.98949 1.90622 1.89456 1.90482 1.90480 1.85952 2.16512 2.06665 2.05094 1.96468 1.90997 1.90543 1.90942 1.91527 1.85587 2.16859 1.98088 2.13360 2.05821 2.21116 2.01378 2.10780 2.06525 2.10998 1.93894 1.94605 1.93704 1.88050 1.87804 1.88041 1.91631 1.97541 1.90890 1.90332 1.87189 1.88499 1.94511 1.89003 1.92900 1.90245 1.89880 1.89775 1.89072 1.95355 1.94357 1.89497 1.87094 1.90755 3.12291 -0.02642 0.00140 3.13526 0.04927 -3.07365 -3.11353 0.04674 0.01408 -3.11100 -0.04097 3.08146 -2.91481 0.24548 -0.24794 2.91236 1.26677 -2.92400 -0.84694 -1.41702 0.67540 2.75245 3.11471 -1.07972 1.06142 -0.49320 1.59556 -2.54649 1.08940 -1.04608 -3.06696 -1.02642 3.12128 1.10040 -3.04795 1.09975 -0.92113 1.35130 -1.75620 -2.81317 0.36252 -0.78652 2.38917 -3.13168 -1.00451 1.02011 -0.99542 1.13174 -3.12682 1.03035 -3.12567 -1.10105 -3.10093 0.02277 0.00685 3.13055 -0.04123 3.10888 3.13221 -0.00086 -1.04209 -3.14000 1.04668 3.11362 1.01571 -1.08079 1.08374 -1.01417 -3.11067 -0.76094 -2.89216 1.28860 2.39679 0.26556 -1.83686 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00006 -0.00013 -0.00008 -0.00008 -0.00006 0.00007 0.00009 -0.00001 -0.00001 0.00005 0.00003 0.00014 0.00017 -0.00016 -0.00013 0.00023 0.00022 0.00022 0.00052 0.00051 0.00051 0.00020 0.00019 0.00019 -0.00007 -0.00009 -0.00009 0.00005 0.00004 0.00004 0.00004 0.00003 0.00003 0.00004 0.00004 0.00004 0.00001 -0.00005 0.00002 -0.00004 0.00001 -0.00006 0.00003 0.00003 0.00003 0.00004 0.00004 0.00004 0.00004 0.00004 0.00004 -0.00007 -0.00007 -0.00001 -0.00001 0.00010 0.00004 0.00004 -0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00002 0.00022 0.00022 0.00024 0.00021 0.00022 0.00024 2.36264 2.63420 2.58467 1.91397 2.57932 2.49708 2.56934 2.77171 2.77140 2.91318 2.85618 2.06524 2.06604 2.89432 2.07201 2.07254 2.61734 2.70570 2.89136 2.07116 2.07160 2.84065 2.06961 2.06780 2.06970 2.06445 2.05630 2.06949 2.07074 2.05722 2.05412 2.05489 2.07113 2.06396 2.15926 2.01138 2.11237 2.06511 2.06259 2.09330 2.03046 1.98376 1.90085 1.90311 1.89565 1.91768 1.85859 1.98949 1.90623 1.89455 1.90482 1.90479 1.85952 2.16512 2.06665 2.05094 1.96468 1.90997 1.90543 1.90943 1.91527 1.85587 2.16859 1.98090 2.13357 2.05820 2.21118 2.01377 2.10781 2.06524 2.10998 1.93894 1.94604 1.93704 1.88050 1.87804 1.88041 1.91632 1.97539 1.90890 1.90332 1.87190 1.88497 1.94510 1.89002 1.92899 1.90245 1.89881 1.89776 1.89072 1.95356 1.94356 1.89495 1.87095 1.90756 3.12292 -0.02635 0.00127 3.13518 0.04918 -3.07371 -3.11346 0.04684 0.01408 -3.11101 -0.04092 3.08149 -2.91467 0.24565 -0.24809 2.91223 1.26700 -2.92377 -0.84672 -1.41651 0.67591 2.75296 3.11491 -1.07953 1.06161 -0.49328 1.59547 -2.54658 1.08945 -1.04604 -3.06692 -1.02638 3.12131 1.10043 -3.04791 1.09979 -0.92109 1.35131 -1.75625 -2.81315 0.36248 -0.78651 2.38911 -3.13164 -1.00448 1.02014 -0.99538 1.13178 -3.12678 1.03039 -3.12564 -1.10101 -3.10100 0.02270 0.00684 3.13054 -0.04114 3.10892 3.13225 -0.00088 -1.04207 -3.13998 1.04670 3.11364 1.01573 -1.08077 1.08376 -1.01416 -3.11066 -0.76072 -2.89194 1.28884 2.39700 0.26578 -1.83662 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.000773 0.000184 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.168430e-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 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 10 10 11 22 9 11 11 14 15 6 7 16 17 8 18 19 9 10 12 20 21 13 23 24 25 26 27 28 29 30 31 32 33 34 1.2503 1.3939 1.3678 1.0128 1.3649 1.3214 1.3596 1.4667 1.4666 1.5416 1.5114 1.0929 1.0933 1.5316 1.0965 1.0967 1.385 1.4318 1.53 1.096 1.0962 1.5032 1.0952 1.0942 1.0952 1.0925 1.0881 1.0951 1.0958 1.0886 1.087 1.0874 1.096 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 9 11 11 14 6 6 6 7 7 16 5 5 5 8 8 18 5 5 9 6 6 6 12 12 20 3 3 7 1 1 2 2 2 3 8 8 8 23 23 24 9 9 9 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 22 22 11 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 12 20 21 20 21 21 7 13 13 2 7 7 3 4 4 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 123.7164 115.2443 121.0292 118.3223 118.1775 119.9407 116.3404 113.6596 108.9106 109.0403 108.6127 109.8757 106.4895 113.9894 109.2186 108.5501 109.1382 109.1368 106.5428 124.0524 118.4102 117.51 112.5681 109.4334 109.1733 109.4019 109.7369 106.3336 124.2509 113.496 122.2462 117.9267 126.6904 115.3813 120.7683 118.33 120.893 111.093 111.5002 110.9841 107.745 107.6039 107.7395 109.7965 113.1824 109.3719 109.0519 107.2512 108.0017 111.4466 108.2905 110.5236 109.0023 108.793 108.733 108.3302 111.9304 111.3583 108.5737 107.197 109.2948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 22 22 10 10 22 22 11 11 9 9 14 14 15 15 11 11 11 15 15 15 11 11 11 14 14 14 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 5 5 5 18 18 18 19 19 19 5 5 10 10 5 5 9 9 6 6 6 20 20 20 21 21 21 3 3 3 7 7 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 1 7 1 7 3 4 3 4 7 13 2 4 2 3 2 3 29 30 31 29 30 31 32 33 34 32 33 34 8 18 19 8 18 19 8 18 19 9 10 9 10 9 10 12 20 21 12 20 21 12 20 21 3 13 3 13 1 2 1 2 23 24 25 23 24 25 23 24 25 26 27 28 26 27 178.9296 -1.5136 0.0804 179.6372 2.8228 -176.1072 -178.392 2.6781 0.8069 -178.2473 -2.3476 176.5548 -167.0063 14.0652 -14.2056 166.8658 72.5806 -167.5326 -48.5261 -81.1895 38.6974 157.7039 178.4596 -61.8632 60.8148 -28.2583 91.4189 -145.9031 62.4181 -59.9362 -175.7241 -58.8094 178.8364 63.0485 -174.6346 63.0111 -52.7768 77.4237 -100.6228 -161.1826 20.7709 -45.0642 136.8893 -179.4318 -57.5544 58.4481 -57.0334 64.844 -179.1535 59.0346 -179.088 -63.0855 -177.6701 1.3044 0.3927 179.3671 -2.3625 178.1257 179.4623 -0.0494 -59.7073 -179.9089 59.9705 178.3974 58.1959 -61.9248 62.0937 -58.1079 -178.2285 -43.5986 -165.7086 73.8314 137.3257 15.2157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0312251599 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7531,1.9759,-1.3097;1.1212,1.0359,-.4926;1.2924,-1.2031,.1025;3.105,.2138,.3536;-2.2371,-.5158,-1.1233;-3.185,-.5345,.08;-.79,-.3413,-.7613;-3.1132,.7113,.9525;.0025,-1.3536,-.2679;-.2053,.9547,-.8882;1.8333,-.0121,-.0077;-4.1246,.681,2.0887;-.5378,-2.7362,-.0777;3.9496,-.8452,.8663;3.7079,1.5238,.2071;-2.5368,.291,-1.7939;-2.3759,-1.4395,-1.6909;-2.9805,-1.4152,.6968;-4.2079,-.6579,-.2899;-2.1064,.8104,1.3685;-3.2772,1.6002,.337;1.5465,1.9498,-.5776;-5.1474,.635,1.7096;-4.0475,1.5688,2.7177;-3.9741,-.1895,2.7305;.2697,-3.4647,-.0572;-1.2414,-3.0192,-.8592;-1.0689,-2.8098,.8737;4.8035,-1.0051,.207;4.3238,-.5833,1.8564;3.393,-1.7713,.942;4.7327,1.4755,.5623;3.7404,1.8505,-.8346;3.1956,2.2821,.8025; 0.000000 2.250403 0.000000 4.035333 2.323033 0.000000 4.555984 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1.088632 2.592749 8.045707 7.867105 7.838653 9.200496 7.205328 8.678249 4.561477 10.100792 9.359042 8.852987 5.705995 6.984547 6.022261 1.778399 0.000000 6.169890 4.004297 2.514054 2.109679 6.318923 6.860222 4.915429 7.088766 3.816571 5.013075 2.656295 7.983632 4.353605 1.087000 3.388535 7.039488 6.587492 6.412928 7.889900 6.215793 7.737835 4.519819 8.902904 8.366910 7.602846 4.096574 5.427316 4.340613 1.774756 1.768268 0.000000 5.864125 3.816613 4.408827 2.082373 7.492620 8.240098 6.004698 8.018693 5.613820 5.209340 3.327269 9.090012 6.806230 2.539941 1.087398 7.767265 8.048903 8.217084 9.298991 7.014182 8.271777 3.458294 10.076673 9.161729 9.059662 6.791038 7.723022 7.036186 3.028223 2.175482 3.489556 0.000000 4.703806 2.882003 3.971328 2.133681 6.508462 7.499529 5.089606 7.411243 4.945748 4.167167 2.795949 8.681394 6.263803 3.035069 1.095992 6.622943 7.011844 7.649298 8.484973 6.527569 7.509312 2.438922 9.568362 8.847809 8.807101 6.276600 7.025896 6.743134 3.114840 3.256138 4.011690 1.772810 0.000000 4.409092 2.670664 4.069773 2.123775 6.407162 7.083021 5.015962 6.666189 4.989754 3.968415 2.778567 7.759875 6.373146 3.361937 1.092204 6.543695 7.127719 7.224044 8.120437 5.666878 6.791483 2.043528 8.732794 7.747412 7.878056 6.624445 7.164607 6.617957 3.961140 3.426565 4.100097 1.754317 1.784709 0.000000 C11H19N3O 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6557,-2.1198,-1.2208;-1.1796,-1.0978,-.3689;-1.3065,1.1944,.0734;-3.1067,-.1902,.6041;2.1736,.3697,-1.2943;3.1836,.4757,-.1345;.7377,.2466,-.8388;3.2166,-.7549,.7769;-.0246,1.3086,-.3815;.1319,-1.0508,-.8388;-1.8588,-.0058,.0968;4.2189,-.6095,1.9237;.5095,2.7125,-.3222;-3.9434,.9927,.8322;-3.8149,-1.4519,.365;2.4228,-.5036,-1.9023;2.2839,1.242,-1.9441;2.9507,1.3623,.4671;4.1831,.6379,-.5559;2.216,-.9311,1.188;3.4642,-1.6394,.1786;-1.608,-2.0155,-.3752;5.2348,-.4603,1.5428;4.2293,-1.4981,2.5623;3.9717,.2514,2.5539;-.2495,3.4125,-.6793;1.4199,2.8492,-.9024;.7287,2.9741,.7183;-4.3028,1.4173,-.1119;-4.7992,.6947,1.4354;-3.3862,1.7557,1.3697;-4.775,-1.4069,.8737;-3.9932,-1.6254,-.7024;-3.268,-2.3003,.7821; 0.9931965 0.3360893 0.3004132 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= 459 459 459 459 459 MxSgAt= 34 MxSgA2= 34. 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= 444 RedAO= T EigKep= 3.87D-06 NBF= 444 NBsUse= 443 1.00D-06 EigRej= 7.58D-07 NBFU= 443 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= 458 458 458 458 458 MxSgAt= 34 MxSgA2= 34. 1 -2.63791632e+00 7.56811847e-01 1.12594797e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 8 7 7 7 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 -0.010278974 0.019520855 -0.007799898 0.001673012 0.008466238 -0.001473751 0.002461982 -0.010573525 0.003403214 0.003380647 0.000955638 0.001098100 -0.002318503 -0.001416173 -0.004347861 -0.002513472 -0.002698603 0.000628405 -0.002446550 0.003541134 -0.002631036 0.000963354 0.002047007 0.000672753 -0.003555096 -0.005408588 -0.000001449 0.003671557 -0.016643308 0.004908936 0.002916896 0.001984372 0.000506792 -0.001767274 0.000803204 0.002662762 -0.001516698 -0.004812170 -0.000054350 0.004237375 -0.006102997 0.002856946 0.005201345 0.006330163 0.000220128 0.000355169 0.001989129 -0.000282380 0.000571553 -0.000991958 -0.000248928 0.000715826 -0.000690289 0.000784450 -0.001636814 0.000195489 -0.000583098 0.001624798 0.000056641 0.000007325 -0.000452756 0.001219953 -0.001303207 -0.000407611 0.001554193 -0.000486924 -0.002043660 -0.000247208 -0.001126529 0.000175213 0.002028376 0.001359124 0.000605008 -0.002003479 0.001093734 0.002018423 -0.000636151 -0.000128393 -0.001227877 0.000051787 -0.001038134 -0.000865801 0.000546985 0.001754787 0.001704366 0.000128743 -0.001673800 0.000691305 0.001108294 0.001904443 -0.001042812 -0.000746262 -0.000155512 0.001453874 -0.000669417 0.000646255 -0.000727597 0.000128125 -0.002033194 -0.001620209 0.000983801 0.000860293 0.019520855 0.003765919 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -670.362700007167 -670.362700930333 -0.000000923166 -670.362700932489 -0.000000002156 -670.362700942344 -0.000000009856 -670.362700942618 -0.000000000274 -670.362700942748 -0.000000000130 -670.362700942664 0.000000000084 -670.362700943 7 6.673283479709e+02 -3.636514379066e+03 1.260551573601e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246295056 LenY= 4246083916 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) PT127129.500S 2022-07-19T15:41:49.000 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 O N N N 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 -0.560131 -0.346245 -0.301464 -0.122862 -0.622892 -0.183984 0.370432 -0.228663 0.027674 0.300189 0.206509 -0.644470 -0.608055 -0.249626 -0.360450 0.156061 0.158954 0.142554 0.139844 0.158060 0.150026 0.363985 0.142500 0.143875 0.141045 0.163245 0.171801 0.194282 0.174519 0.174358 0.186028 0.191449 0.187265 0.184187 -0.00000 -19.09548 -14.36893 -14.35300 -14.30122 -10.29423 -10.28159 -10.22623 -10.19933 -10.19306 -10.17166 -10.16265 -10.15981 -10.15581 -10.15401 -10.14844 -1.05156 -1.00977 -0.93418 -0.90613 -0.81451 -0.77788 -0.73940 -0.72612 -0.71433 -0.69141 -0.63230 -0.61696 -0.61172 -0.57541 -0.55637 -0.53440 -0.50233 -0.48793 -0.46458 -0.45533 -0.44804 -0.44437 -0.42653 -0.41719 -0.41555 -0.40900 -0.40674 -0.40455 -0.39495 -0.38557 -0.38129 -0.37195 -0.35912 -0.35183 -0.33435 -0.31951 -0.31813 -0.30168 -0.28175 -0.27816 -0.26933 -0.21595 -0.03409 -0.00085 0.00411 0.01855 0.02153 0.02322 0.03187 0.03691 0.04159 0.04601 0.05249 0.05703 0.05936 0.06042 0.06447 0.07390 0.07662 0.08377 0.08901 0.09016 0.09074 0.09417 0.09826 0.10880 0.11207 0.11566 0.11898 0.12095 0.13183 0.13453 0.13852 0.14465 0.15078 0.15195 0.15766 0.15940 0.16572 0.17222 0.17319 0.17433 0.17712 0.18350 0.18656 0.19178 0.19321 0.19496 0.19741 0.20437 0.20946 0.21255 0.21799 0.22040 0.22297 0.22686 0.22900 0.23088 0.23297 0.24190 0.24718 0.25283 0.25523 0.25632 0.26329 0.26625 0.26972 0.27047 0.27414 0.28017 0.28346 0.28664 0.29092 0.29253 0.29410 0.29928 0.30992 0.31597 0.31896 0.32549 0.33347 0.33449 0.34139 0.34342 0.34580 0.35739 0.36136 0.36868 0.37553 0.38743 0.39061 0.40405 0.40659 0.41910 0.42835 0.43710 0.43900 0.45292 0.45706 0.48045 0.48907 0.49442 0.49559 0.50387 0.51411 0.52173 0.53034 0.54186 0.54518 0.55548 0.56636 0.58151 0.59283 0.59982 0.61021 0.61376 0.62503 0.62676 0.63048 0.64622 0.64891 0.65120 0.65879 0.66485 0.68181 0.68374 0.68845 0.69112 0.69464 0.70206 0.70610 0.71405 0.71649 0.72084 0.72812 0.73303 0.75137 0.75564 0.75780 0.76324 0.76910 0.78126 0.78340 0.79393 0.80000 0.80371 0.82422 0.84852 0.85311 0.86626 0.87636 0.88283 0.90379 0.90912 0.91932 0.93239 0.94039 0.95856 0.97113 0.98278 0.99381 0.99892 1.01967 1.03260 1.05062 1.06678 1.07267 1.10148 1.10696 1.11255 1.12917 1.14680 1.15888 1.17148 1.17886 1.19304 1.20553 1.22264 1.22944 1.25034 1.28587 1.29238 1.29659 1.31931 1.32780 1.33812 1.36655 1.37545 1.40960 1.42509 1.44368 1.45045 1.46857 1.47254 1.48193 1.49897 1.51209 1.52405 1.53523 1.53909 1.55468 1.55695 1.56237 1.56930 1.57681 1.58056 1.58403 1.59329 1.60348 1.60611 1.61690 1.62564 1.63441 1.64340 1.65249 1.66630 1.67347 1.68735 1.69138 1.69617 1.70196 1.71359 1.72387 1.72539 1.74228 1.74840 1.76363 1.76713 1.78439 1.78795 1.80146 1.81311 1.81789 1.82848 1.83447 1.85069 1.85714 1.89729 1.90176 1.91145 1.92545 1.94146 1.94432 1.97775 1.98898 2.01624 2.03269 2.04815 2.07257 2.07796 2.10110 2.10348 2.11694 2.13082 2.15532 2.17204 2.18133 2.20649 2.21326 2.22813 2.23119 2.24966 2.27312 2.28360 2.28485 2.31015 2.31451 2.34953 2.35679 2.37716 2.38914 2.41581 2.42879 2.43384 2.45544 2.46555 2.47153 2.47726 2.51073 2.51597 2.52564 2.52989 2.53859 2.54030 2.55848 2.56858 2.58168 2.58764 2.59529 2.60936 2.61505 2.62274 2.62742 2.64204 2.64925 2.65560 2.66919 2.67793 2.68657 2.69621 2.71191 2.71772 2.72761 2.74201 2.75539 2.76902 2.79028 2.79919 2.80770 2.82852 2.83564 2.85589 2.88048 2.89017 2.89337 2.91705 2.92978 2.95579 2.96076 2.97915 2.99074 2.99667 3.01542 3.01985 3.05444 3.07789 3.09657 3.11650 3.17505 3.23433 3.25053 3.28418 3.33906 3.36726 3.40454 3.42914 3.49614 3.52665 3.55181 3.59054 3.68790 3.71585 3.74219 3.79031 3.79946 3.80385 3.81153 3.81800 3.82605 3.82983 3.84504 3.86181 3.87357 3.89034 3.90953 3.94626 3.98879 4.02253 4.03853 4.09841 4.22239 4.29536 4.35901 4.40802 4.46761 4.70684 4.86859 4.87343 5.09206 5.18815 5.23618 5.35777 5.80388 23.69468 23.87263 23.87961 23.90008 23.91866 23.92713 23.96108 23.96921 23.98110 23.99028 24.11609 35.53843 35.66630 35.72864 50.05097 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 O N N N 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 -0.572849 -0.305270 -0.288245 -0.081156 -0.605131 -0.232838 0.394589 -0.219007 0.001665 0.343267 0.137001 -0.642895 -0.589133 -0.281475 -0.361189 0.155193 0.163907 0.145994 0.142440 0.156774 0.150635 0.355327 0.142868 0.145215 0.142364 0.166745 0.169309 0.196162 0.171184 0.172261 0.174926 0.185329 0.188782 0.177253 -0.00000 -2.56990454e+00 8.60596570e-01 9.22931612e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.5320 2.1874 2.3459 7.2771 -68.5460 -98.1755 -97.2566 14.9179 -1.5387 -7.2720 19.4467 -10.1828 -9.2639 14.9179 -1.5387 -7.2720 -123.8280 17.0380 3.8603 -26.7951 -18.9935 8.5458 -12.4238 8.8467 15.8192 -6.9545 -3453.8785 -1095.8494 -607.4153 69.8897 -130.4655 75.3847 -42.6545 -15.8300 -6.2964 -787.6277 -744.5027 -290.0061 -2.8429 5.0301 12.4008 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -670.3627009 4.596E-9 6.329E-6 14.1439451,-6.6129891,-7.530956,11.5884612,-0.2088613,5.0855515 C01 [X(C11H19N3O1)] 2.6078559 -0.7682845 0.8975886 -0.000003223 -0.000006009 -0.000004340 0.000010886 -0.000007378 0.000013283 -0.000004531 -0.000002802 0.000002809 0.000000548 0.000006010 0.000007806 0.000002000 -0.000007127 0.000000842 0.000000960 -0.000006407 -0.000001697 0.000000310 0.000003217 0.000001635 -0.000002502 -0.000000513 -0.000006884 0.000012873 -0.000003160 0.000012565 -0.000008773 -0.000010788 -0.000018311 -0.000008292 0.000014463 -0.000007671 -0.000002680 0.000000044 -0.000006997 0.000004751 -0.000002865 0.000010158 0.000002822 0.000005599 0.000007020 -0.000002670 0.000008057 -0.000003700 0.000001167 -0.000009973 -0.000005135 0.000004298 -0.000010616 0.000003217 0.000000941 -0.000002443 0.000001515 0.000001984 -0.000007738 -0.000002081 -0.000002655 0.000000337 -0.000005954 -0.000002652 -0.000004481 -0.000009652 -0.000000449 0.000001348 -0.000008748 -0.000002408 -0.000002124 -0.000007419 -0.000004775 0.000002670 -0.000010617 -0.000002562 0.000003343 -0.000003499 0.000004983 -0.000001655 0.000011656 0.000002776 -0.000004738 0.000007216 0.000002661 0.000003092 0.000007610 0.000002337 0.000006103 0.000008937 -0.000000344 0.000011015 0.000007369 0.000001414 0.000009552 0.000008846 -0.000001972 0.000009028 -0.000001718 -0.000001523 0.000001903 -0.000002276 -0.000005701 0.000005033 -0.000005785 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7466,2.0242,-1.2575;1.1276,1.0802,-.4003;1.303,-1.18,.1714;3.0951,.2588,.5685;-2.2263,-.4866,-1.1419;-3.2019,-.5384,.0506;-.7805,-.3165,-.7358;-3.229,.743,.8891;.011,-1.3389,-.2392;-.1955,.9871,-.8289;1.8367,.0272,.1087;-4.1967,.6512,2.0707;-.499,-2.7442,-.0827;3.9564,-.8966,.8412;3.7764,1.5142,.2359;-2.5061,.3458,-1.7925;-2.3409,-1.3971,-1.7362;-2.9384,-1.3847,.696;-4.21,-.7392,-.3318;-2.2203,.9573,1.2603;-3.5072,1.5873,.2475;1.5411,2.002,-.4725;-5.2203,.4655,1.7284;-4.2034,1.5756,2.6563;-3.9185,-.1676,2.7428;.2607,-3.4532,-.4199;-1.4228,-2.9278,-.6276;-.6851,-2.9473,.9772;4.2962,-1.3708,-.0864;4.8239,-.5515,1.4012;3.4265,-1.6345,1.438;4.7508,1.5128,.7185;3.9222,1.6271,-.8445;3.2279,2.3779,.6182; Gaussian 16 GINC-BELVIS6 APULGAR Optimization dimethirimol CONF3 water EM64L-G16RevC.01 96 C1[X(C11H19N3O)] 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7466,2.0242,-1.2575;1.1276,1.0802,-.4003;1.303,-1.18,.1714;3.0951,.2588,.5685;-2.2263,-.4866,-1.1419;-3.2019,-.5384,.0506;-.7805,-.3165,-.7358;-3.229,.743,.8891;.011,-1.3389,-.2392;-.1955,.9871,-.8289;1.8367,.0272,.1087;-4.1967,.6512,2.0707;-.499,-2.7442,-.0827;3.9564,-.8966,.8412;3.7764,1.5142,.2359;-2.5061,.3458,-1.7925;-2.3409,-1.3971,-1.7362;-2.9384,-1.3847,.696;-4.21,-.7392,-.3318;-2.2203,.9573,1.2603;-3.5072,1.5873,.2475;1.5411,2.002,-.4725;-5.2203,.4655,1.7284;-4.2034,1.5756,2.6563;-3.9185,-.1676,2.7428;.2607,-3.4532,-.4199;-1.4228,-2.9278,-.6276;-.6851,-2.9473,.9772;4.2962,-1.3708,-.0864;4.8239,-.5515,1.4012;3.4265,-1.6345,1.438;4.7508,1.5128,.7185;3.9222,1.6271,-.8445;3.2279,2.3779,.6182; Optimization dimethirimol CONF3 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 16 14 14 14 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 15.9949146 14.0030740 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 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 2 2 2 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 5.6000000 4.5500000 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 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/group_A/A2/dimethirimol/water/CONF3/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 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 10 10 11 22 9 11 11 14 15 6 7 16 17 8 18 19 9 10 12 20 21 13 23 24 25 26 27 28 29 30 31 32 33 34 1.2503 1.3939 1.3678 1.0128 1.3649 1.3214 1.3596 1.4667 1.4666 1.5416 1.5114 1.0929 1.0933 1.5316 1.0965 1.0967 1.385 1.4318 1.53 1.096 1.0962 1.5032 1.0952 1.0942 1.0952 1.0925 1.0881 1.0951 1.0958 1.0886 1.087 1.0874 1.096 1.0922 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 10 11 9 11 11 14 6 6 6 7 7 16 5 5 5 8 8 18 5 5 9 6 6 6 12 12 20 3 3 7 1 1 2 2 2 3 8 8 8 23 23 24 9 9 9 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 22 22 11 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 12 20 21 20 21 21 7 13 13 2 7 7 3 4 4 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 123.7164 115.2443 121.0292 118.3223 118.1775 119.9407 116.3404 113.6596 108.9106 109.0403 108.6127 109.8757 106.4895 113.9894 109.2186 108.5501 109.1382 109.1368 106.5428 124.0524 118.4102 117.51 112.5681 109.4334 109.1733 109.4019 109.7369 106.3336 124.2509 113.496 122.2462 117.9267 126.6904 115.3813 120.7683 118.33 120.893 111.093 111.5002 110.9841 107.745 107.6039 107.7395 109.7965 113.1824 109.3719 109.0519 107.2512 108.0017 111.4466 108.2905 110.5236 109.0023 108.793 108.733 108.3302 111.9304 111.3583 108.5737 107.197 109.2948 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 11 11 22 22 10 10 22 22 11 11 9 9 14 14 15 15 11 11 11 15 15 15 11 11 11 14 14 14 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 5 5 5 18 18 18 19 19 19 5 5 10 10 5 5 9 9 6 6 6 20 20 20 21 21 21 3 3 3 7 7 7 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 1 7 1 7 3 4 3 4 7 13 2 4 2 3 2 3 29 30 31 29 30 31 32 33 34 32 33 34 8 18 19 8 18 19 8 18 19 9 10 9 10 9 10 12 20 21 12 20 21 12 20 21 3 13 3 13 1 2 1 2 23 24 25 23 24 25 23 24 25 26 27 28 26 27 28 178.9296 -1.5136 0.0804 179.6372 2.8228 -176.1072 -178.392 2.6781 0.8069 -178.2473 -2.3476 176.5548 -167.0063 14.0652 -14.2056 166.8658 72.5806 -167.5326 -48.5261 -81.1895 38.6974 157.7039 178.4596 -61.8632 60.8148 -28.2583 91.4189 -145.9031 62.4181 -59.9362 -175.7241 -58.8094 178.8364 63.0485 -174.6346 63.0111 -52.7768 77.4237 -100.6228 -161.1826 20.7709 -45.0642 136.8893 -179.4318 -57.5544 58.4481 -57.0334 64.844 -179.1535 59.0346 -179.088 -63.0855 -177.6701 1.3044 0.3927 179.3671 -2.3625 178.1257 179.4623 -0.0494 -59.7073 -179.9089 59.9705 178.3974 58.1959 -61.9248 62.0937 -58.1079 -178.2285 -43.5986 -165.7086 73.8314 137.3257 15.2157 -105.2442 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00053 0.00090 0.00163 0.00247 0.00315 0.00329 0.00371 0.00608 0.00725 0.00897 0.01101 0.01170 0.01283 0.01944 0.02879 0.03395 0.03788 0.03844 0.03911 0.03932 0.04304 0.04487 0.04530 0.04689 0.04844 0.05352 0.05686 0.05949 0.06083 0.06116 0.06207 0.06998 0.07245 0.07926 0.09982 0.11851 0.11953 0.12001 0.12061 0.12506 0.12822 0.12961 0.13632 0.13971 0.14814 0.15663 0.16539 0.16993 0.17395 0.17836 0.18428 0.18543 0.19516 0.20246 0.20893 0.21441 0.21945 0.22406 0.23111 0.23761 0.27012 0.27797 0.28456 0.29761 0.30390 0.31504 0.31693 0.32081 0.32285 0.32404 0.32718 0.32726 0.32915 0.32956 0.33098 0.33147 0.33363 0.33630 0.33897 0.33974 0.34062 0.34467 0.34776 0.35197 0.35335 0.35455 0.36536 0.38537 0.39475 0.42331 0.44222 0.45710 0.51419 0.52478 0.60348 0.66681 Angle between quadratic step and forces= 79.33 degrees. 1 2 0.00031744 0.00000006 0.00000004 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 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 2.36265 2.63416 2.58471 1.91397 2.57934 2.49707 2.56930 2.77169 2.77139 2.91320 2.85618 2.06523 2.06604 2.89432 2.07201 2.07254 2.61732 2.70573 2.89136 2.07116 2.07160 2.84065 2.06961 2.06780 2.06970 2.06446 2.05629 2.06950 2.07074 2.05722 2.05413 2.05488 2.07112 2.06397 2.15926 2.01139 2.11236 2.06511 2.06259 2.09336 2.03052 1.98374 1.90085 1.90311 1.89565 1.91769 1.85859 1.98949 1.90622 1.89456 1.90482 1.90480 1.85952 2.16512 2.06665 2.05094 1.96468 1.90997 1.90543 1.90942 1.91527 1.85587 2.16859 1.98088 2.13360 2.05821 2.21116 2.01378 2.10780 2.06525 2.10998 1.93894 1.94605 1.93704 1.88050 1.87804 1.88041 1.91631 1.97541 1.90890 1.90332 1.87189 1.88499 1.94511 1.89003 1.92900 1.90245 1.89880 1.89775 1.89072 1.95355 1.94357 1.89497 1.87094 1.90755 3.12291 -0.02642 0.00140 3.13526 0.04927 -3.07365 -3.11353 0.04674 0.01408 -3.11100 -0.04097 3.08146 -2.91481 0.24548 -0.24794 2.91236 1.26677 -2.92400 -0.84694 -1.41702 0.67540 2.75245 3.11471 -1.07972 1.06142 -0.49320 1.59556 -2.54649 1.08940 -1.04608 -3.06696 -1.02642 3.12128 1.10040 -3.04795 1.09975 -0.92113 1.35130 -1.75620 -2.81317 0.36252 -0.78652 2.38917 -3.13168 -1.00451 1.02011 -0.99542 1.13174 -3.12682 1.03035 -3.12567 -1.10105 -3.10093 0.02277 0.00685 3.13055 -0.04123 3.10888 3.13221 -0.00086 -1.04209 -3.14000 1.04668 3.11362 1.01571 -1.08079 1.08374 -1.01417 -3.11067 -0.76094 -2.89216 1.28860 2.39679 0.26556 -1.83686 -0.00000 0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 -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 0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00007 -0.00009 0.00003 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 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 0.00004 -0.00004 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00012 0.00020 -0.00022 -0.00014 -0.00024 -0.00020 0.00012 0.00016 0.00003 -0.00000 0.00012 0.00007 0.00014 0.00018 -0.00023 -0.00019 0.00042 0.00042 0.00042 0.00077 0.00077 0.00077 0.00021 0.00020 0.00020 -0.00012 -0.00014 -0.00013 0.00008 0.00006 0.00007 0.00006 0.00005 0.00005 0.00007 0.00005 0.00006 0.00009 -0.00002 0.00011 0.00000 0.00009 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 -0.00017 -0.00013 -0.00006 -0.00003 0.00014 0.00005 0.00004 -0.00005 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00035 0.00035 0.00039 0.00032 0.00032 0.00036 -0.00000 0.00004 -0.00004 0.00000 -0.00002 0.00001 0.00004 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00003 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00001 -0.00000 0.00001 -0.00007 -0.00009 0.00003 0.00000 -0.00001 -0.00000 -0.00002 -0.00000 -0.00000 0.00001 -0.00001 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 0.00004 -0.00004 -0.00000 0.00002 -0.00001 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00000 0.00002 -0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00012 0.00020 -0.00022 -0.00014 -0.00024 -0.00020 0.00012 0.00016 0.00003 -0.00000 0.00012 0.00007 0.00014 0.00018 -0.00023 -0.00019 0.00042 0.00042 0.00042 0.00077 0.00077 0.00077 0.00021 0.00020 0.00020 -0.00012 -0.00014 -0.00013 0.00008 0.00006 0.00007 0.00006 0.00005 0.00005 0.00007 0.00005 0.00006 0.00009 -0.00002 0.00011 0.00000 0.00009 -0.00001 0.00001 0.00001 0.00001 0.00003 0.00002 0.00003 0.00003 0.00002 0.00003 -0.00017 -0.00013 -0.00006 -0.00003 0.00014 0.00005 0.00004 -0.00005 0.00001 0.00001 0.00001 0.00002 0.00002 0.00002 0.00001 0.00001 0.00001 0.00035 0.00035 0.00039 0.00032 0.00032 0.00036 2.36264 2.63420 2.58466 1.91397 2.57932 2.49708 2.56934 2.77171 2.77140 2.91319 2.85618 2.06524 2.06604 2.89432 2.07201 2.07254 2.61734 2.70570 2.89136 2.07116 2.07160 2.84065 2.06961 2.06780 2.06970 2.06445 2.05630 2.06949 2.07074 2.05722 2.05412 2.05489 2.07113 2.06396 2.15927 2.01138 2.11237 2.06511 2.06260 2.09329 2.03043 1.98377 1.90085 1.90310 1.89565 1.91767 1.85859 1.98949 1.90623 1.89455 1.90483 1.90479 1.85952 2.16512 2.06665 2.05094 1.96468 1.90997 1.90544 1.90943 1.91527 1.85587 2.16859 1.98091 2.13356 2.05820 2.21118 2.01377 2.10781 2.06523 2.10999 1.93894 1.94604 1.93704 1.88051 1.87804 1.88041 1.91633 1.97538 1.90890 1.90332 1.87191 1.88497 1.94509 1.89003 1.92899 1.90245 1.89881 1.89776 1.89072 1.95355 1.94356 1.89496 1.87095 1.90757 3.12303 -0.02622 0.00118 3.13512 0.04903 -3.07385 -3.11341 0.04691 0.01412 -3.11100 -0.04086 3.08153 -2.91467 0.24566 -0.24817 2.91217 1.26719 -2.92358 -0.84652 -1.41625 0.67616 2.75322 3.11492 -1.07952 1.06162 -0.49332 1.59542 -2.54662 1.08948 -1.04602 -3.06690 -1.02636 3.12133 1.10045 -3.04788 1.09980 -0.92107 1.35139 -1.75622 -2.81306 0.36252 -0.78642 2.38915 -3.13166 -1.00450 1.02013 -0.99539 1.13177 -3.12679 1.03038 -3.12565 -1.10102 -3.10110 0.02263 0.00679 3.13052 -0.04110 3.10893 3.13224 -0.00091 -1.04208 -3.13999 1.04669 3.11364 1.01573 -1.08077 1.08375 -1.01416 -3.11066 -0.76058 -2.89181 1.28899 2.39711 0.26588 -1.83650 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000010 0.000002 0.001412 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.750887e-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 1 2 2 2 3 3 4 4 4 5 5 5 5 6 6 6 7 7 8 8 8 9 12 12 12 13 13 13 14 14 14 15 15 15 10 10 11 22 9 11 11 14 15 6 7 16 17 8 18 19 9 10 12 20 21 13 23 24 25 26 27 28 29 30 31 32 33 34 1.2503 1.3939 1.3678 1.0128 1.3649 1.3214 1.3596 1.4667 1.4666 1.5416 1.5114 1.0929 1.0933 1.5316 1.0965 1.0967 1.385 1.4318 1.53 1.096 1.0962 1.5032 1.0952 1.0942 1.0952 1.0925 1.0881 1.0951 1.0958 1.0886 1.087 1.0874 1.096 1.0922 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 10 11 9 11 11 14 6 6 6 7 7 16 5 5 5 8 8 18 5 5 9 6 6 6 12 12 20 3 3 7 1 1 2 2 2 3 8 8 8 23 23 24 9 9 9 26 26 27 4 4 4 29 29 30 4 4 4 32 32 33 2 2 2 3 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 11 22 22 11 14 15 15 7 16 17 16 17 17 8 18 19 18 19 19 9 10 10 12 20 21 20 21 21 7 13 13 2 7 7 3 4 4 23 24 25 24 25 25 26 27 28 27 28 28 29 30 31 30 31 31 32 33 34 33 34 34 123.7164 115.2443 121.0292 118.3223 118.1775 119.9407 116.3404 113.6596 108.9106 109.0403 108.6127 109.8757 106.4895 113.9894 109.2186 108.5501 109.1382 109.1368 106.5428 124.0524 118.4102 117.51 112.5681 109.4334 109.1733 109.4019 109.7369 106.3336 124.2509 113.496 122.2462 117.9267 126.6904 115.3813 120.7683 118.33 120.893 111.093 111.5002 110.9841 107.745 107.6039 107.7395 109.7965 113.1824 109.3719 109.0519 107.2512 108.0017 111.4466 108.2905 110.5236 109.0023 108.793 108.733 108.3302 111.9304 111.3583 108.5737 107.197 109.2948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 11 22 22 10 10 22 22 11 11 9 9 14 14 15 15 11 11 11 15 15 15 11 11 11 14 14 14 7 7 7 16 16 16 17 17 17 6 6 16 16 17 17 5 5 5 18 18 18 19 19 19 5 5 10 10 5 5 9 9 6 6 6 20 20 20 21 21 21 3 3 3 7 7 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 10 10 10 10 11 11 11 11 9 9 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 1 7 1 7 3 4 3 4 7 13 2 4 2 3 2 3 29 30 31 29 30 31 32 33 34 32 33 34 8 18 19 8 18 19 8 18 19 9 10 9 10 9 10 12 20 21 12 20 21 12 20 21 3 13 3 13 1 2 1 2 23 24 25 23 24 25 23 24 25 26 27 28 26 27 178.9296 -1.5136 0.0804 179.6372 2.8228 -176.1072 -178.392 2.6781 0.8069 -178.2473 -2.3476 176.5548 -167.0063 14.0652 -14.2056 166.8658 72.5806 -167.5326 -48.5261 -81.1895 38.6974 157.7039 178.4596 -61.8632 60.8148 -28.2583 91.4189 -145.9031 62.4181 -59.9362 -175.7241 -58.8094 178.8364 63.0485 -174.6346 63.0111 -52.7768 77.4237 -100.6228 -161.1826 20.7709 -45.0642 136.8893 -179.4318 -57.5544 58.4481 -57.0334 64.844 -179.1535 59.0346 -179.088 -63.0855 -177.6701 1.3044 0.3927 179.3671 -2.3625 178.1257 179.4623 -0.0494 -59.7073 -179.9089 59.9705 178.3974 58.1959 -61.9248 62.0937 -58.1079 -178.2285 -43.5986 -165.7086 73.8314 137.3257 15.2157 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 459 A 444 A 444 692 459 57 57 1038.2954234342 34 34 34 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 -0.0311512374 PCM SMD-Coulomb. Total charges None Matrix inversion Water 78.355300 1.777849 0.000000 2.266855 0.000000 4.063184 2.337954 0.000000 4.605403 2.341864 2.332273 0.000000 2.916698 3.775419 3.829060 5.639052 0.000000 3.782423 4.644130 4.551972 6.368384 1.541596 0.000000 2.398416 2.388334 2.430906 4.129433 1.511427 2.555584 0.000000 3.523032 4.555930 4.975182 6.350761 2.577256 1.531607 3.123817 0.000000 3.594650 2.669235 1.364930 3.566044 2.558724 3.323796 1.385026 4.013131 0.000000 1.250259 1.393935 2.818167 3.648465 2.528586 3.484084 1.431810 3.494732 2.408397 0.000000 3.539531 1.367768 1.321391 1.359617 4.282118 5.070604 2.771464 5.175237 2.306617 2.435254 0.000000 4.986504 5.885409 6.099793 7.455281 3.936719 2.546677 4.525858 1.530041 5.196234 4.952755 6.374998 0.000000 4.917299 4.168121 2.399725 4.728643 3.033593 3.491341 2.529751 4.534185 1.503206 3.817254 3.629489 5.462578 0.000000 5.920678 3.667619 2.751302 1.466718 6.505955 7.210773 5.026087 7.370326 4.114505 4.855525 2.425517 8.389342 4.911021 0.000000 4.790406 2.758482 3.657938 1.466554 6.475678 7.276293 5.006071 7.077966 4.748056 4.145830 2.447390 8.226887 6.042761 2.492162 0.000000 2.489844 3.960006 4.549078 6.079120 1.092875 2.159384 2.129131 2.805583 3.403950 2.584305 4.751476 4.227963 4.062045 7.088337 6.704460 0.000000 3.804735 4.466748 4.118700 6.132157 1.093299 2.161367 2.145533 3.501583 2.788513 3.333113 4.783786 4.704499 2.818055 6.822706 7.055890 1.751560 0.000000 4.499025 4.879595 4.278651 6.254694 2.165997 1.096459 2.801388 2.156195 3.094472 3.933711 5.014019 2.760129 2.899237 6.913642 7.328341 3.061710 2.504556 0.000000 4.526479 5.639626 5.553443 7.427757 2.157572 1.096741 3.479038 2.156387 4.264408 4.398108 6.111012 2.775887 4.225379 8.251758 8.317649 2.492838 2.428770 1.757800 0.000000 3.106403 3.739180 4.262358 5.405600 2.802791 2.159648 2.771326 1.096012 3.535519 2.909571 4.318653 2.157870 4.297498 6.462592 6.109049 3.126581 3.812739 2.513839 3.061380 0.000000 3.174420 4.707258 5.549920 6.742299 2.805701 2.156485 3.467900 1.096241 4.601862 3.533577 5.568712 2.162318 5.284002 7.888484 7.283996 2.589423 3.768529 3.059006 2.498447 1.754644 0.000000 2.418794 1.012827 3.255136 2.556746 4.564521 5.405870 3.291576 5.117919 3.681976 2.042815 2.079613 6.419865 5.180783 3.995132 2.395015 4.567909 5.312281 5.735972 6.372576 4.271109 5.116252 0.000000 5.599918 6.723463 6.905445 8.398459 4.255430 2.810074 5.137659 2.178660 5.873115 5.662149 7.253725 1.095188 5.989436 9.319587 9.179759 4.447204 4.874799 3.113855 2.591582 3.075833 2.527064 7.274694 0.000000 5.241070 6.165074 6.639939 7.704661 4.752645 3.501632 5.177134 2.183025 5.885516 5.343803 6.735781 1.094235 6.315552 8.717218 8.339074 4.917823 5.621377 3.769155 3.779812 2.502730 2.507411 6.555214 1.768413 0.000000 5.555820 6.074446 5.907710 7.355265 4.249232 2.810485 4.687179 2.177333 5.070003 5.286816 6.332315 1.095239 5.129905 8.133989 8.265844 4.777779 4.905316 2.575169 3.140834 2.519269 3.078163 6.697151 1.767632 1.768392 0.000000 5.631943 4.615624 2.569747 4.773877 3.937990 4.550553 3.320069 5.612531 2.136695 4.482347 3.857031 6.551209 1.092463 4.667423 6.120901 4.896112 3.567735 3.969686 5.230770 5.332137 6.328464 5.603684 7.071985 7.394631 6.185788 0.000000 5.037548 4.756137 3.335191 5.656604 2.621027 3.055214 2.691339 4.363216 2.175203 4.107677 4.460846 5.271093 1.088144 5.934618 6.892706 3.639642 2.101210 2.535702 3.556062 4.392533 5.049391 5.754302 5.611191 6.228628 5.020598 1.775842 0.000000 5.451021 4.626454 2.779422 4.973527 3.594600 3.604972 3.140753 4.483079 2.133313 4.356669 3.995151 5.145543 1.095131 5.076151 6.352894 4.672441 3.536585 2.756492 4.360510 4.205123 5.390657 5.617160 5.725338 5.971141 4.615094 1.761362 1.766330 0.000000 6.190965 4.018251 3.010327 2.127748 6.666296 7.545420 5.225502 7.877131 4.288026 5.127049 2.835804 8.992835 4.987972 1.095786 2.949190 7.220058 6.839081 7.276811 8.533154 7.049760 8.351960 4.372122 9.860478 9.404657 8.771142 4.553282 5.951839 5.331909 0.000000 6.688288 4.423821 3.782039 2.082929 7.495114 8.138616 6.002519 8.172333 5.145307 5.703914 3.305801 9.124965 5.944970 1.088632 2.592749 8.045707 7.867105 7.838653 9.200496 7.205328 8.678249 4.561477 10.100792 9.359042 8.852987 5.705995 6.984547 6.022261 1.778399 0.000000 6.169890 4.004297 2.514054 2.109679 6.318923 6.860222 4.915429 7.088766 3.816571 5.013075 2.656295 7.983632 4.353605 1.087000 3.388535 7.039488 6.587492 6.412928 7.889900 6.215793 7.737835 4.519819 8.902904 8.366910 7.602846 4.096574 5.427316 4.340613 1.774756 1.768268 0.000000 5.864125 3.816613 4.408827 2.082373 7.492620 8.240098 6.004698 8.018693 5.613820 5.209340 3.327269 9.090012 6.806230 2.539941 1.087398 7.767265 8.048903 8.217084 9.298991 7.014182 8.271777 3.458294 10.076673 9.161729 9.059662 6.791038 7.723022 7.036186 3.028223 2.175482 3.489556 0.000000 4.703806 2.882003 3.971328 2.133681 6.508462 7.499529 5.089606 7.411243 4.945748 4.167167 2.795949 8.681394 6.263803 3.035069 1.095992 6.622943 7.011844 7.649298 8.484973 6.527569 7.509312 2.438922 9.568362 8.847809 8.807101 6.276600 7.025896 6.743134 3.114840 3.256138 4.011690 1.772810 0.000000 4.409092 2.670664 4.069773 2.123775 6.407162 7.083021 5.015962 6.666189 4.989754 3.968415 2.778567 7.759875 6.373146 3.361937 1.092204 6.543695 7.127719 7.224044 8.120437 5.666878 6.791483 2.043528 8.732794 7.747412 7.878056 6.624445 7.164607 6.617957 3.961140 3.426565 4.100097 1.754317 1.784709 0.000000 C11H19N3O 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6557,-2.1198,-1.2208;-1.1796,-1.0978,-.3689;-1.3065,1.1944,.0734;-3.1067,-.1902,.6041;2.1736,.3697,-1.2943;3.1836,.4757,-.1345;.7377,.2466,-.8388;3.2166,-.7549,.7769;-.0246,1.3086,-.3815;.1319,-1.0508,-.8388;-1.8588,-.0058,.0968;4.2189,-.6095,1.9237;.5095,2.7125,-.3222;-3.9434,.9927,.8322;-3.8149,-1.4519,.365;2.4228,-.5036,-1.9023;2.2839,1.242,-1.9441;2.9507,1.3623,.4671;4.1831,.6379,-.5559;2.216,-.9311,1.188;3.4642,-1.6394,.1786;-1.608,-2.0155,-.3752;5.2348,-.4603,1.5428;4.2293,-1.4981,2.5623;3.9717,.2514,2.5539;-.2495,3.4125,-.6793;1.4199,2.8492,-.9024;.7287,2.9741,.7183;-4.3028,1.4173,-.1119;-4.7992,.6947,1.4354;-3.3862,1.7557,1.3697;-4.775,-1.4069,.8737;-3.9932,-1.6254,-.7024;-3.268,-2.3003,.7821; 0.9931965 0.3360893 0.3004132 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= 444 RedAO= T EigKep= 3.87D-06 NBF= 444 NBsUse= 443 1.00D-06 EigRej= 7.58D-07 NBFU= 443 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= 458 458 458 458 458 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -670.362700942706 -670.362700943 1 6.673283472972e+02 -3.636514375311e+03 1.260551570520e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246295056 LenY= 4246083916 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= 34. Will process 35 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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. 10532 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= 840000000 NMat= 102 IRICut= 255 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 102 vectors produced by pass 0 Test12= 2.20D-14 1.00D-09 XBig12= 1.75D+02 7.28D+00. AX will form 102 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 2.20D-14 1.00D-09 XBig12= 2.95D+01 9.38D-01. 102 vectors produced by pass 2 Test12= 2.20D-14 1.00D-09 XBig12= 2.41D-01 6.26D-02. 102 vectors produced by pass 3 Test12= 2.20D-14 1.00D-09 XBig12= 8.24D-04 2.19D-03. 102 vectors produced by pass 4 Test12= 2.20D-14 1.00D-09 XBig12= 1.36D-06 1.01D-04. 76 vectors produced by pass 5 Test12= 2.20D-14 1.00D-09 XBig12= 1.80D-09 3.09D-06. 23 vectors produced by pass 6 Test12= 2.20D-14 1.00D-09 XBig12= 2.35D-12 1.99D-07. 3 vectors produced by pass 7 Test12= 2.20D-14 1.00D-09 XBig12= 3.19D-15 8.14D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 612 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 270.700 -4.451 249.744 -29.375 15.605 181.412 258.001 -8.148 256.503 -31.433 18.420 184.258 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT36024.900S 2022-07-19T16:06:59.000 -19.09548 -14.36893 -14.35300 -14.30122 -10.29423 -10.28159 -10.22623 -10.19933 -10.19306 -10.17166 -10.16265 -10.15981 -10.15581 -10.15401 -10.14844 -1.05156 -1.00977 -0.93418 -0.90613 -0.81451 -0.77788 -0.73940 -0.72612 -0.71433 -0.69141 -0.63230 -0.61696 -0.61172 -0.57541 -0.55637 -0.53440 -0.50233 -0.48793 -0.46458 -0.45533 -0.44804 -0.44437 -0.42653 -0.41719 -0.41555 -0.40900 -0.40674 -0.40455 -0.39494 -0.38557 -0.38129 -0.37195 -0.35912 -0.35183 -0.33435 -0.31951 -0.31813 -0.30168 -0.28175 -0.27816 -0.26933 -0.21595 -0.03409 -0.00085 0.00411 0.01855 0.02153 0.02322 0.03187 0.03691 0.04159 0.04601 0.05249 0.05703 0.05936 0.06042 0.06447 0.07390 0.07662 0.08377 0.08901 0.09016 0.09074 0.09417 0.09826 0.10880 0.11207 0.11566 0.11898 0.12095 0.13183 0.13453 0.13852 0.14465 0.15078 0.15195 0.15766 0.15940 0.16572 0.17222 0.17319 0.17433 0.17712 0.18350 0.18656 0.19178 0.19321 0.19496 0.19741 0.20437 0.20946 0.21255 0.21799 0.22040 0.22297 0.22686 0.22900 0.23088 0.23297 0.24190 0.24718 0.25283 0.25523 0.25632 0.26329 0.26625 0.26972 0.27047 0.27414 0.28017 0.28346 0.28664 0.29092 0.29253 0.29410 0.29928 0.30992 0.31597 0.31896 0.32549 0.33347 0.33449 0.34139 0.34342 0.34580 0.35739 0.36136 0.36868 0.37553 0.38743 0.39061 0.40405 0.40659 0.41910 0.42835 0.43710 0.43900 0.45292 0.45706 0.48045 0.48907 0.49442 0.49559 0.50387 0.51411 0.52173 0.53034 0.54186 0.54518 0.55548 0.56636 0.58151 0.59283 0.59982 0.61021 0.61376 0.62503 0.62676 0.63048 0.64622 0.64891 0.65120 0.65879 0.66485 0.68181 0.68374 0.68845 0.69112 0.69464 0.70206 0.70610 0.71405 0.71649 0.72084 0.72812 0.73303 0.75137 0.75564 0.75780 0.76324 0.76910 0.78126 0.78340 0.79393 0.80000 0.80371 0.82422 0.84852 0.85311 0.86626 0.87636 0.88283 0.90379 0.90912 0.91932 0.93239 0.94039 0.95856 0.97113 0.98278 0.99381 0.99892 1.01967 1.03260 1.05062 1.06678 1.07267 1.10148 1.10696 1.11255 1.12917 1.14680 1.15888 1.17148 1.17886 1.19304 1.20553 1.22264 1.22944 1.25034 1.28587 1.29238 1.29659 1.31931 1.32780 1.33812 1.36655 1.37545 1.40960 1.42509 1.44368 1.45045 1.46857 1.47254 1.48193 1.49897 1.51209 1.52405 1.53523 1.53909 1.55468 1.55695 1.56237 1.56930 1.57681 1.58056 1.58403 1.59329 1.60348 1.60611 1.61690 1.62564 1.63441 1.64340 1.65249 1.66630 1.67347 1.68735 1.69138 1.69617 1.70196 1.71359 1.72387 1.72539 1.74228 1.74840 1.76363 1.76713 1.78439 1.78795 1.80146 1.81311 1.81789 1.82848 1.83447 1.85069 1.85714 1.89729 1.90176 1.91145 1.92545 1.94146 1.94432 1.97775 1.98898 2.01624 2.03269 2.04815 2.07257 2.07796 2.10110 2.10348 2.11694 2.13082 2.15532 2.17204 2.18133 2.20649 2.21326 2.22813 2.23119 2.24966 2.27312 2.28360 2.28485 2.31015 2.31451 2.34953 2.35679 2.37716 2.38914 2.41581 2.42879 2.43384 2.45544 2.46555 2.47153 2.47726 2.51073 2.51597 2.52564 2.52989 2.53859 2.54030 2.55848 2.56858 2.58168 2.58764 2.59529 2.60936 2.61505 2.62274 2.62742 2.64204 2.64925 2.65560 2.66919 2.67793 2.68657 2.69621 2.71191 2.71772 2.72761 2.74201 2.75539 2.76902 2.79028 2.79919 2.80770 2.82852 2.83564 2.85589 2.88048 2.89017 2.89337 2.91705 2.92978 2.95579 2.96076 2.97915 2.99074 2.99667 3.01542 3.01985 3.05444 3.07789 3.09657 3.11650 3.17505 3.23433 3.25053 3.28418 3.33906 3.36726 3.40454 3.42914 3.49614 3.52665 3.55181 3.59054 3.68790 3.71585 3.74219 3.79031 3.79946 3.80385 3.81153 3.81800 3.82605 3.82983 3.84504 3.86181 3.87357 3.89034 3.90953 3.94626 3.98879 4.02253 4.03853 4.09841 4.22239 4.29536 4.35901 4.40802 4.46761 4.70684 4.86859 4.87343 5.09206 5.18815 5.23618 5.35777 5.80388 23.69468 23.87263 23.87961 23.90008 23.91866 23.92713 23.96108 23.96921 23.98110 23.99028 24.11609 35.53843 35.66630 35.72864 50.05097 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 O N N N 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 -0.572849 -0.305270 -0.288246 -0.081156 -0.605131 -0.232838 0.394589 -0.219007 0.001666 0.343267 0.137001 -0.642896 -0.589133 -0.281475 -0.361189 0.155193 0.163907 0.145994 0.142440 0.156774 0.150635 0.355327 0.142868 0.145215 0.142364 0.166745 0.169309 0.196162 0.171184 0.172261 0.174926 0.185329 0.188782 0.177253 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O N N N C C C C C C C C C C C -0.572849 0.050056 -0.288246 -0.081156 -0.286031 0.055596 0.394589 0.088401 0.001666 0.343267 0.137001 -0.212449 -0.056917 0.236897 0.190175 -0.00000 -2.56990444e+00 8.60596385e-01 9.22931458e-01 2.70699511e+02 -4.45086185e+00 2.49743614e+02 -2.93752092e+01 1.56051253e+01 1.81411958e+02 -18.5597 -14.3488 -9.6096 -0.0004 -0.0002 0.0004 30.9998 44.9908 66.1688 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.9180 44.8643 65.9449 86.3212 93.5287 96.3102 108.9250 128.4067 151.4463 177.4718 194.3873 219.2754 243.8618 254.5612 265.4507 340.4165 348.6449 376.3703 401.3729 434.0482 489.2367 546.9270 560.2124 571.5822 608.4091 625.6038 648.5529 720.2720 738.9158 763.4575 792.6406 826.6952 889.5058 908.4845 937.4469 991.6464 999.0538 1027.8361 1047.3940 1054.6416 1076.8098 1085.2010 1118.6562 1123.2987 1150.3168 1151.7229 1168.0214 1221.9777 1237.2492 1251.0298 1262.6774 1282.1127 1321.2526 1335.5100 1357.5210 1371.4861 1389.7793 1395.2370 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C1[X(C11H19N3O)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 190.13719999999995 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oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/dimethirimo #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 dimethirimol CONF3 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 16 14 14 14 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 15.9949146 14.0030740 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 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 2 2 2 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 5.6000000 4.5500000 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 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 459 A 444 A 444 692 459 57 57 1038.2954234342 34 34 34 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 -0.0311512374 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.266855 0.000000 4.063184 2.337954 0.000000 4.605403 2.341864 2.332273 0.000000 2.916698 3.775419 3.829060 5.639052 0.000000 3.782423 4.644130 4.551972 6.368384 1.541596 0.000000 2.398416 2.388334 2.430906 4.129433 1.511427 2.555584 0.000000 3.523032 4.555930 4.975182 6.350761 2.577256 1.531607 3.123817 0.000000 3.594650 2.669235 1.364930 3.566044 2.558724 3.323796 1.385026 4.013131 0.000000 1.250259 1.393935 2.818167 3.648465 2.528586 3.484084 1.431810 3.494732 2.408397 0.000000 3.539531 1.367768 1.321391 1.359617 4.282118 5.070604 2.771464 5.175237 2.306617 2.435254 0.000000 4.986504 5.885409 6.099793 7.455281 3.936719 2.546677 4.525858 1.530041 5.196234 4.952755 6.374998 0.000000 4.917299 4.168121 2.399725 4.728643 3.033593 3.491341 2.529751 4.534185 1.503206 3.817254 3.629489 5.462578 0.000000 5.920678 3.667619 2.751302 1.466718 6.505955 7.210773 5.026087 7.370326 4.114505 4.855525 2.425517 8.389342 4.911021 0.000000 4.790406 2.758482 3.657938 1.466554 6.475678 7.276293 5.006071 7.077966 4.748056 4.145830 2.447390 8.226887 6.042761 2.492162 0.000000 2.489844 3.960006 4.549078 6.079120 1.092875 2.159384 2.129131 2.805583 3.403950 2.584305 4.751476 4.227963 4.062045 7.088337 6.704460 0.000000 3.804735 4.466748 4.118700 6.132157 1.093299 2.161367 2.145533 3.501583 2.788513 3.333113 4.783786 4.704499 2.818055 6.822706 7.055890 1.751560 0.000000 4.499025 4.879595 4.278651 6.254694 2.165997 1.096459 2.801388 2.156195 3.094472 3.933711 5.014019 2.760129 2.899237 6.913642 7.328341 3.061710 2.504556 0.000000 4.526479 5.639626 5.553443 7.427757 2.157572 1.096741 3.479038 2.156387 4.264408 4.398108 6.111012 2.775887 4.225379 8.251758 8.317649 2.492838 2.428770 1.757800 0.000000 3.106403 3.739180 4.262358 5.405600 2.802791 2.159648 2.771326 1.096012 3.535519 2.909571 4.318653 2.157870 4.297498 6.462592 6.109049 3.126581 3.812739 2.513839 3.061380 0.000000 3.174420 4.707258 5.549920 6.742299 2.805701 2.156485 3.467900 1.096241 4.601862 3.533577 5.568712 2.162318 5.284002 7.888484 7.283996 2.589423 3.768529 3.059006 2.498447 1.754644 0.000000 2.418794 1.012827 3.255136 2.556746 4.564521 5.405870 3.291576 5.117919 3.681976 2.042815 2.079613 6.419865 5.180783 3.995132 2.395015 4.567909 5.312281 5.735972 6.372576 4.271109 5.116252 0.000000 5.599918 6.723463 6.905445 8.398459 4.255430 2.810074 5.137659 2.178660 5.873115 5.662149 7.253725 1.095188 5.989436 9.319587 9.179759 4.447204 4.874799 3.113855 2.591582 3.075833 2.527064 7.274694 0.000000 5.241070 6.165074 6.639939 7.704661 4.752645 3.501632 5.177134 2.183025 5.885516 5.343803 6.735781 1.094235 6.315552 8.717218 8.339074 4.917823 5.621377 3.769155 3.779812 2.502730 2.507411 6.555214 1.768413 0.000000 5.555820 6.074446 5.907710 7.355265 4.249232 2.810485 4.687179 2.177333 5.070003 5.286816 6.332315 1.095239 5.129905 8.133989 8.265844 4.777779 4.905316 2.575169 3.140834 2.519269 3.078163 6.697151 1.767632 1.768392 0.000000 5.631943 4.615624 2.569747 4.773877 3.937990 4.550553 3.320069 5.612531 2.136695 4.482347 3.857031 6.551209 1.092463 4.667423 6.120901 4.896112 3.567735 3.969686 5.230770 5.332137 6.328464 5.603684 7.071985 7.394631 6.185788 0.000000 5.037548 4.756137 3.335191 5.656604 2.621027 3.055214 2.691339 4.363216 2.175203 4.107677 4.460846 5.271093 1.088144 5.934618 6.892706 3.639642 2.101210 2.535702 3.556062 4.392533 5.049391 5.754302 5.611191 6.228628 5.020598 1.775842 0.000000 5.451021 4.626454 2.779422 4.973527 3.594600 3.604972 3.140753 4.483079 2.133313 4.356669 3.995151 5.145543 1.095131 5.076151 6.352894 4.672441 3.536585 2.756492 4.360510 4.205123 5.390657 5.617160 5.725338 5.971141 4.615094 1.761362 1.766330 0.000000 6.190965 4.018251 3.010327 2.127748 6.666296 7.545420 5.225502 7.877131 4.288026 5.127049 2.835804 8.992835 4.987972 1.095786 2.949190 7.220058 6.839081 7.276811 8.533154 7.049760 8.351960 4.372122 9.860478 9.404657 8.771142 4.553282 5.951839 5.331909 0.000000 6.688288 4.423821 3.782039 2.082929 7.495114 8.138616 6.002519 8.172333 5.145307 5.703914 3.305801 9.124965 5.944970 1.088632 2.592749 8.045707 7.867105 7.838653 9.200496 7.205328 8.678249 4.561477 10.100792 9.359042 8.852987 5.705995 6.984547 6.022261 1.778399 0.000000 6.169890 4.004297 2.514054 2.109679 6.318923 6.860222 4.915429 7.088766 3.816571 5.013075 2.656295 7.983632 4.353605 1.087000 3.388535 7.039488 6.587492 6.412928 7.889900 6.215793 7.737835 4.519819 8.902904 8.366910 7.602846 4.096574 5.427316 4.340613 1.774756 1.768268 0.000000 5.864125 3.816613 4.408827 2.082373 7.492620 8.240098 6.004698 8.018693 5.613820 5.209340 3.327269 9.090012 6.806230 2.539941 1.087398 7.767265 8.048903 8.217084 9.298991 7.014182 8.271777 3.458294 10.076673 9.161729 9.059662 6.791038 7.723022 7.036186 3.028223 2.175482 3.489556 0.000000 4.703806 2.882003 3.971328 2.133681 6.508462 7.499529 5.089606 7.411243 4.945748 4.167167 2.795949 8.681394 6.263803 3.035069 1.095992 6.622943 7.011844 7.649298 8.484973 6.527569 7.509312 2.438922 9.568362 8.847809 8.807101 6.276600 7.025896 6.743134 3.114840 3.256138 4.011690 1.772810 0.000000 4.409092 2.670664 4.069773 2.123775 6.407162 7.083021 5.015962 6.666189 4.989754 3.968415 2.778567 7.759875 6.373146 3.361937 1.092204 6.543695 7.127719 7.224044 8.120437 5.666878 6.791483 2.043528 8.732794 7.747412 7.878056 6.624445 7.164607 6.617957 3.961140 3.426565 4.100097 1.754317 1.784709 0.000000 C11H19N3O 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6557,-2.1198,-1.2208;-1.1796,-1.0978,-.3689;-1.3065,1.1944,.0734;-3.1067,-.1902,.6041;2.1736,.3697,-1.2943;3.1836,.4757,-.1345;.7377,.2466,-.8388;3.2166,-.7549,.7769;-.0246,1.3086,-.3815;.1319,-1.0508,-.8388;-1.8588,-.0058,.0968;4.2189,-.6095,1.9237;.5095,2.7125,-.3222;-3.9434,.9927,.8322;-3.8149,-1.4519,.365;2.4228,-.5036,-1.9023;2.2839,1.242,-1.9441;2.9507,1.3623,.4671;4.1831,.6379,-.5559;2.216,-.9311,1.188;3.4642,-1.6394,.1786;-1.608,-2.0155,-.3752;5.2348,-.4603,1.5428;4.2293,-1.4981,2.5623;3.9717,.2514,2.5539;-.2495,3.4125,-.6793;1.4199,2.8492,-.9024;.7287,2.9741,.7183;-4.3028,1.4173,-.1119;-4.7992,.6947,1.4354;-3.3862,1.7557,1.3697;-4.775,-1.4069,.8737;-3.9932,-1.6254,-.7024;-3.268,-2.3003,.7821; 0.9931965 0.3360893 0.3004132 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= 444 RedAO= T EigKep= 3.87D-06 NBF= 444 NBsUse= 443 1.00D-06 EigRej= 7.58D-07 NBFU= 443 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= 458 458 458 458 458 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -670.362700942636 -670.362700943 1 6.673283469526e+02 -3.636514371389e+03 1.260551566943e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246295056 LenY= 4246083916 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. PT454.600S 2022-07-19T16:07:20.000 -19.09548 -14.36893 -14.35300 -14.30121 -10.29423 -10.28159 -10.22623 -10.19933 -10.19306 -10.17166 -10.16265 -10.15981 -10.15581 -10.15401 -10.14844 -1.05156 -1.00977 -0.93418 -0.90613 -0.81451 -0.77788 -0.73940 -0.72612 -0.71433 -0.69141 -0.63230 -0.61696 -0.61172 -0.57541 -0.55637 -0.53440 -0.50233 -0.48793 -0.46458 -0.45533 -0.44804 -0.44437 -0.42653 -0.41719 -0.41555 -0.40900 -0.40674 -0.40455 -0.39495 -0.38557 -0.38129 -0.37195 -0.35912 -0.35183 -0.33435 -0.31951 -0.31813 -0.30168 -0.28175 -0.27816 -0.26933 -0.21595 -0.03409 -0.00085 0.00411 0.01855 0.02153 0.02322 0.03187 0.03691 0.04159 0.04601 0.05249 0.05703 0.05936 0.06042 0.06447 0.07390 0.07662 0.08377 0.08901 0.09016 0.09074 0.09417 0.09826 0.10880 0.11207 0.11566 0.11898 0.12095 0.13183 0.13453 0.13852 0.14465 0.15078 0.15195 0.15766 0.15940 0.16572 0.17222 0.17319 0.17433 0.17712 0.18350 0.18656 0.19178 0.19321 0.19496 0.19741 0.20437 0.20946 0.21255 0.21799 0.22040 0.22297 0.22686 0.22900 0.23088 0.23297 0.24190 0.24718 0.25283 0.25523 0.25632 0.26329 0.26625 0.26972 0.27047 0.27414 0.28017 0.28346 0.28664 0.29092 0.29253 0.29410 0.29928 0.30992 0.31597 0.31896 0.32549 0.33347 0.33449 0.34139 0.34342 0.34580 0.35739 0.36136 0.36868 0.37553 0.38743 0.39061 0.40405 0.40659 0.41910 0.42835 0.43710 0.43900 0.45292 0.45706 0.48045 0.48907 0.49442 0.49559 0.50387 0.51411 0.52173 0.53034 0.54186 0.54518 0.55548 0.56636 0.58151 0.59283 0.59982 0.61021 0.61376 0.62503 0.62676 0.63048 0.64622 0.64891 0.65120 0.65879 0.66485 0.68181 0.68374 0.68845 0.69112 0.69464 0.70206 0.70610 0.71405 0.71649 0.72084 0.72812 0.73303 0.75137 0.75564 0.75780 0.76324 0.76910 0.78126 0.78340 0.79393 0.80000 0.80371 0.82422 0.84852 0.85311 0.86626 0.87636 0.88283 0.90379 0.90912 0.91932 0.93239 0.94039 0.95856 0.97113 0.98278 0.99381 0.99892 1.01967 1.03260 1.05062 1.06678 1.07267 1.10148 1.10696 1.11255 1.12917 1.14680 1.15888 1.17148 1.17886 1.19304 1.20553 1.22264 1.22944 1.25034 1.28587 1.29238 1.29659 1.31931 1.32780 1.33812 1.36655 1.37545 1.40960 1.42509 1.44368 1.45045 1.46857 1.47254 1.48193 1.49897 1.51209 1.52405 1.53523 1.53909 1.55468 1.55695 1.56237 1.56930 1.57681 1.58056 1.58403 1.59329 1.60348 1.60611 1.61690 1.62564 1.63441 1.64340 1.65249 1.66630 1.67347 1.68735 1.69138 1.69617 1.70196 1.71359 1.72387 1.72539 1.74228 1.74840 1.76363 1.76713 1.78439 1.78795 1.80146 1.81311 1.81789 1.82848 1.83447 1.85069 1.85714 1.89729 1.90176 1.91145 1.92545 1.94146 1.94432 1.97775 1.98898 2.01624 2.03269 2.04815 2.07257 2.07796 2.10110 2.10348 2.11694 2.13082 2.15532 2.17204 2.18133 2.20649 2.21326 2.22813 2.23119 2.24966 2.27312 2.28360 2.28485 2.31015 2.31451 2.34953 2.35679 2.37716 2.38914 2.41581 2.42879 2.43384 2.45544 2.46555 2.47153 2.47726 2.51073 2.51597 2.52564 2.52989 2.53859 2.54030 2.55848 2.56858 2.58168 2.58764 2.59529 2.60936 2.61505 2.62274 2.62742 2.64204 2.64925 2.65560 2.66919 2.67793 2.68657 2.69621 2.71191 2.71772 2.72761 2.74201 2.75539 2.76902 2.79028 2.79919 2.80770 2.82852 2.83564 2.85589 2.88048 2.89017 2.89337 2.91705 2.92978 2.95579 2.96076 2.97915 2.99074 2.99667 3.01542 3.01985 3.05444 3.07789 3.09657 3.11650 3.17505 3.23433 3.25053 3.28418 3.33906 3.36726 3.40454 3.42914 3.49614 3.52665 3.55181 3.59054 3.68790 3.71585 3.74219 3.79031 3.79946 3.80385 3.81153 3.81800 3.82605 3.82983 3.84504 3.86181 3.87357 3.89034 3.90953 3.94626 3.98879 4.02253 4.03853 4.09841 4.22239 4.29536 4.35901 4.40802 4.46761 4.70684 4.86859 4.87343 5.09206 5.18815 5.23618 5.35777 5.80388 23.69468 23.87263 23.87961 23.90008 23.91866 23.92713 23.96108 23.96921 23.98110 23.99028 24.11609 35.53843 35.66630 35.72864 50.05097 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 O N N N 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 -0.572849 -0.305270 -0.288245 -0.081156 -0.605131 -0.232838 0.394589 -0.219007 0.001665 0.343267 0.137001 -0.642895 -0.589133 -0.281475 -0.361189 0.155193 0.163907 0.145994 0.142440 0.156774 0.150635 0.355327 0.142868 0.145215 0.142364 0.166745 0.169309 0.196162 0.171184 0.172261 0.174926 0.185329 0.188782 0.177253 -0.00000 -6.5320 2.1874 2.3459 7.2771 -68.5460 -98.1755 -97.2566 14.9179 -1.5387 -7.2720 19.4467 -10.1828 -9.2639 14.9179 -1.5387 -7.2720 -123.8279 17.0380 3.8603 -26.7951 -18.9935 8.5458 -12.4238 8.8467 15.8192 -6.9545 -3453.8785 -1095.8494 -607.4153 69.8898 -130.4655 75.3847 -42.6545 -15.8300 -6.2964 -787.6277 -744.5027 -290.0061 -2.8429 5.0301 12.4008 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 APULGAR 2022-07-19T00:00:00.000 0 Wavefunction dimethirimol CONF3water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-670.3627009 RMSD=3.776e-09 Dipole=2.6078558,-0.7682849,0.8975887 Quadrupole=14.1439438,-6.6129873,-7.5309565,11.5884586,-0.2088614,5.0855508 PG=C01 [X(C11H19N3O1)] 0 -0.7466152926 2.0242406785 -1.2575128627 0 1.1276024741 1.0802390525 -0.4003070347 0 1.3030063432 -1.1799538871 0.1713504457 0 3.0951220153 0.2588399702 0.5684529333 0 -2.2263420958 -0.4865698245 -1.1418959722 0 -3.2019091227 -0.5383816399 0.0506240961 0 -0.7804706798 -0.3164933828 -0.7357669837 0 -3.2290301344 0.7430453352 0.8890916678 0 0.0110117754 -1.3388672645 -0.2391747442 0 -0.1955313163 0.9870604263 -0.8288984789 0 1.8367142612 0.0272380013 0.1087481997 0 -4.1966841935 0.6512412634 2.0707185462 0 -0.498972507 -2.7442402408 -0.0827415685 0 3.9564418086 -0.8965900683 0.8411614648 0 3.7764077198 1.514231881 0.2358542845 0 -2.5061337263 0.3457853319 -1.7924936245 0 -2.3408595584 -1.3970515862 -1.7362124694 0 -2.9384181265 -1.3847303084 0.6959828699 0 -4.2100138394 -0.7392483648 -0.3317616805 0 -2.2203196759 0.9573224963 1.2603476685 0 -3.5072130546 1.5872832785 0.2475145139 0 1.541123323 2.0019843558 -0.4724530101 0 -5.2202815541 0.4654870583 1.7284006635 0 -4.2034318421 1.5755780317 2.6563006546 0 -3.9184558617 -0.1675554434 2.7428118223 0 0.2607365398 -3.4532082433 -0.4199099033 0 -1.422845651 -2.9278050025 -0.6275526138 0 -0.6850570203 -2.9472710048 0.9771934464 0 4.2961962563 -1.3708476418 -0.0864129898 0 4.8238550952 -0.5514923011 1.4011808035 0 3.4265344517 -1.634501758 1.4380320902 0 4.7508068317 1.5128179404 0.7185328693 0 3.9221633249 1.6270839515 -0.8445242273 0 3.2279050746 2.3778765538 0.6181791609 Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C11H19N3O)] 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7466,2.0242,-1.2575;1.1276,1.0802,-.4003;1.303,-1.18,.1714;3.0951,.2588,.5685;-2.2263,-.4866,-1.1419;-3.2019,-.5384,.0506;-.7805,-.3165,-.7358;-3.229,.743,.8891;.011,-1.3389,-.2392;-.1955,.9871,-.8289;1.8367,.0272,.1087;-4.1967,.6512,2.0707;-.499,-2.7442,-.0827;3.9564,-.8966,.8412;3.7764,1.5142,.2359;-2.5061,.3458,-1.7925;-2.3409,-1.3971,-1.7362;-2.9384,-1.3847,.696;-4.21,-.7392,-.3318;-2.2203,.9573,1.2603;-3.5072,1.5873,.2475;1.5411,2.002,-.4725;-5.2203,.4655,1.7284;-4.2034,1.5756,2.6563;-3.9185,-.1676,2.7428;.2607,-3.4532,-.4199;-1.4228,-2.9278,-.6276;-.6851,-2.9473,.9772;4.2962,-1.3708,-.0864;4.8239,-.5515,1.4012;3.4265,-1.6345,1.438;4.7508,1.5128,.7185;3.9222,1.6271,-.8445;3.2279,2.3779,.6182; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/dimethirimo #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 dimethirimol CONF3 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 16 14 14 14 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 15.9949146 14.0030740 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 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 2 2 2 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 5.6000000 4.5500000 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 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 459 A 444 A 444 692 459 57 57 1038.2954234342 34 34 34 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 -0.0311512374 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.266855 0.000000 4.063184 2.337954 0.000000 4.605403 2.341864 2.332273 0.000000 2.916698 3.775419 3.829060 5.639052 0.000000 3.782423 4.644130 4.551972 6.368384 1.541596 0.000000 2.398416 2.388334 2.430906 4.129433 1.511427 2.555584 0.000000 3.523032 4.555930 4.975182 6.350761 2.577256 1.531607 3.123817 0.000000 3.594650 2.669235 1.364930 3.566044 2.558724 3.323796 1.385026 4.013131 0.000000 1.250259 1.393935 2.818167 3.648465 2.528586 3.484084 1.431810 3.494732 2.408397 0.000000 3.539531 1.367768 1.321391 1.359617 4.282118 5.070604 2.771464 5.175237 2.306617 2.435254 0.000000 4.986504 5.885409 6.099793 7.455281 3.936719 2.546677 4.525858 1.530041 5.196234 4.952755 6.374998 0.000000 4.917299 4.168121 2.399725 4.728643 3.033593 3.491341 2.529751 4.534185 1.503206 3.817254 3.629489 5.462578 0.000000 5.920678 3.667619 2.751302 1.466718 6.505955 7.210773 5.026087 7.370326 4.114505 4.855525 2.425517 8.389342 4.911021 0.000000 4.790406 2.758482 3.657938 1.466554 6.475678 7.276293 5.006071 7.077966 4.748056 4.145830 2.447390 8.226887 6.042761 2.492162 0.000000 2.489844 3.960006 4.549078 6.079120 1.092875 2.159384 2.129131 2.805583 3.403950 2.584305 4.751476 4.227963 4.062045 7.088337 6.704460 0.000000 3.804735 4.466748 4.118700 6.132157 1.093299 2.161367 2.145533 3.501583 2.788513 3.333113 4.783786 4.704499 2.818055 6.822706 7.055890 1.751560 0.000000 4.499025 4.879595 4.278651 6.254694 2.165997 1.096459 2.801388 2.156195 3.094472 3.933711 5.014019 2.760129 2.899237 6.913642 7.328341 3.061710 2.504556 0.000000 4.526479 5.639626 5.553443 7.427757 2.157572 1.096741 3.479038 2.156387 4.264408 4.398108 6.111012 2.775887 4.225379 8.251758 8.317649 2.492838 2.428770 1.757800 0.000000 3.106403 3.739180 4.262358 5.405600 2.802791 2.159648 2.771326 1.096012 3.535519 2.909571 4.318653 2.157870 4.297498 6.462592 6.109049 3.126581 3.812739 2.513839 3.061380 0.000000 3.174420 4.707258 5.549920 6.742299 2.805701 2.156485 3.467900 1.096241 4.601862 3.533577 5.568712 2.162318 5.284002 7.888484 7.283996 2.589423 3.768529 3.059006 2.498447 1.754644 0.000000 2.418794 1.012827 3.255136 2.556746 4.564521 5.405870 3.291576 5.117919 3.681976 2.042815 2.079613 6.419865 5.180783 3.995132 2.395015 4.567909 5.312281 5.735972 6.372576 4.271109 5.116252 0.000000 5.599918 6.723463 6.905445 8.398459 4.255430 2.810074 5.137659 2.178660 5.873115 5.662149 7.253725 1.095188 5.989436 9.319587 9.179759 4.447204 4.874799 3.113855 2.591582 3.075833 2.527064 7.274694 0.000000 5.241070 6.165074 6.639939 7.704661 4.752645 3.501632 5.177134 2.183025 5.885516 5.343803 6.735781 1.094235 6.315552 8.717218 8.339074 4.917823 5.621377 3.769155 3.779812 2.502730 2.507411 6.555214 1.768413 0.000000 5.555820 6.074446 5.907710 7.355265 4.249232 2.810485 4.687179 2.177333 5.070003 5.286816 6.332315 1.095239 5.129905 8.133989 8.265844 4.777779 4.905316 2.575169 3.140834 2.519269 3.078163 6.697151 1.767632 1.768392 0.000000 5.631943 4.615624 2.569747 4.773877 3.937990 4.550553 3.320069 5.612531 2.136695 4.482347 3.857031 6.551209 1.092463 4.667423 6.120901 4.896112 3.567735 3.969686 5.230770 5.332137 6.328464 5.603684 7.071985 7.394631 6.185788 0.000000 5.037548 4.756137 3.335191 5.656604 2.621027 3.055214 2.691339 4.363216 2.175203 4.107677 4.460846 5.271093 1.088144 5.934618 6.892706 3.639642 2.101210 2.535702 3.556062 4.392533 5.049391 5.754302 5.611191 6.228628 5.020598 1.775842 0.000000 5.451021 4.626454 2.779422 4.973527 3.594600 3.604972 3.140753 4.483079 2.133313 4.356669 3.995151 5.145543 1.095131 5.076151 6.352894 4.672441 3.536585 2.756492 4.360510 4.205123 5.390657 5.617160 5.725338 5.971141 4.615094 1.761362 1.766330 0.000000 6.190965 4.018251 3.010327 2.127748 6.666296 7.545420 5.225502 7.877131 4.288026 5.127049 2.835804 8.992835 4.987972 1.095786 2.949190 7.220058 6.839081 7.276811 8.533154 7.049760 8.351960 4.372122 9.860478 9.404657 8.771142 4.553282 5.951839 5.331909 0.000000 6.688288 4.423821 3.782039 2.082929 7.495114 8.138616 6.002519 8.172333 5.145307 5.703914 3.305801 9.124965 5.944970 1.088632 2.592749 8.045707 7.867105 7.838653 9.200496 7.205328 8.678249 4.561477 10.100792 9.359042 8.852987 5.705995 6.984547 6.022261 1.778399 0.000000 6.169890 4.004297 2.514054 2.109679 6.318923 6.860222 4.915429 7.088766 3.816571 5.013075 2.656295 7.983632 4.353605 1.087000 3.388535 7.039488 6.587492 6.412928 7.889900 6.215793 7.737835 4.519819 8.902904 8.366910 7.602846 4.096574 5.427316 4.340613 1.774756 1.768268 0.000000 5.864125 3.816613 4.408827 2.082373 7.492620 8.240098 6.004698 8.018693 5.613820 5.209340 3.327269 9.090012 6.806230 2.539941 1.087398 7.767265 8.048903 8.217084 9.298991 7.014182 8.271777 3.458294 10.076673 9.161729 9.059662 6.791038 7.723022 7.036186 3.028223 2.175482 3.489556 0.000000 4.703806 2.882003 3.971328 2.133681 6.508462 7.499529 5.089606 7.411243 4.945748 4.167167 2.795949 8.681394 6.263803 3.035069 1.095992 6.622943 7.011844 7.649298 8.484973 6.527569 7.509312 2.438922 9.568362 8.847809 8.807101 6.276600 7.025896 6.743134 3.114840 3.256138 4.011690 1.772810 0.000000 4.409092 2.670664 4.069773 2.123775 6.407162 7.083021 5.015962 6.666189 4.989754 3.968415 2.778567 7.759875 6.373146 3.361937 1.092204 6.543695 7.127719 7.224044 8.120437 5.666878 6.791483 2.043528 8.732794 7.747412 7.878056 6.624445 7.164607 6.617957 3.961140 3.426565 4.100097 1.754317 1.784709 0.000000 C11H19N3O 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6557,-2.1198,-1.2208;-1.1796,-1.0978,-.3689;-1.3065,1.1944,.0734;-3.1067,-.1902,.6041;2.1736,.3697,-1.2943;3.1836,.4757,-.1345;.7377,.2466,-.8388;3.2166,-.7549,.7769;-.0246,1.3086,-.3815;.1319,-1.0508,-.8388;-1.8588,-.0058,.0968;4.2189,-.6095,1.9237;.5095,2.7125,-.3222;-3.9434,.9927,.8322;-3.8149,-1.4519,.365;2.4228,-.5036,-1.9023;2.2839,1.242,-1.9441;2.9507,1.3623,.4671;4.1831,.6379,-.5559;2.216,-.9311,1.188;3.4642,-1.6394,.1786;-1.608,-2.0155,-.3752;5.2348,-.4603,1.5428;4.2293,-1.4981,2.5623;3.9717,.2514,2.5539;-.2495,3.4125,-.6793;1.4199,2.8492,-.9024;.7287,2.9741,.7183;-4.3028,1.4173,-.1119;-4.7992,.6947,1.4354;-3.3862,1.7557,1.3697;-4.775,-1.4069,.8737;-3.9932,-1.6254,-.7024;-3.268,-2.3003,.7821; 0.9931965 0.3360893 0.3004132 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= 444 RedAO= T EigKep= 3.87D-06 NBF= 444 NBsUse= 443 1.00D-06 EigRej= 7.58D-07 NBFU= 443 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= 458 458 458 458 458 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -670.362700942636 -670.362700943 1 6.673283469526e+02 -3.636514371389e+03 1.260551566943e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4246295056 LenY= 4246083916 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.3570 284.56 0.2756 0.000 57 58 0.69604 -670.202584500 2 Singlet-A 5.1527 240.62 0.0423 0.000 57 59 0.57753 57 60 0.38893 3 Singlet-A 5.3554 231.51 0.0848 0.000 54 58 -0.14687 55 58 0.46704 55 59 0.10547 56 58 -0.26915 57 59 0.20929 57 60 -0.34270 4 Singlet-A 5.3762 230.62 0.0633 0.000 54 58 0.33450 55 58 0.46898 56 58 0.15746 57 59 -0.19765 57 60 0.29117 5 Singlet-A 5.4065 229.33 0.1013 0.000 54 58 0.51632 55 58 -0.10119 56 58 0.17836 57 59 0.23812 57 60 -0.35144 6 Singlet-A 5.7405 215.98 0.0040 0.000 56 58 -0.12097 57 61 0.65733 57 62 -0.18137 7 Singlet-A 5.8059 213.55 0.0091 0.000 54 58 0.19498 56 58 -0.35534 57 62 0.43230 57 63 0.35678 8 Singlet-A 5.8515 211.88 0.0559 0.000 54 58 -0.20330 56 58 0.41290 57 63 0.49183 9 Singlet-A 5.9169 209.54 0.0580 0.000 54 58 -0.10090 56 58 0.20880 57 61 0.21709 57 62 0.50209 57 63 -0.31687 57 64 0.13581 57 66 0.11104 10 Singlet-A 6.1376 202.01 0.0030 0.000 57 64 0.66926 PT15464.400S 2022-07-19T16:18:09.000 -19.09548 -14.36893 -14.35300 -14.30121 -10.29423 -10.28159 -10.22623 -10.19933 -10.19306 -10.17166 -10.16265 -10.15981 -10.15581 -10.15401 -10.14844 -1.05156 -1.00977 -0.93418 -0.90613 -0.81451 -0.77788 -0.73940 -0.72612 -0.71433 -0.69141 -0.63230 -0.61696 -0.61172 -0.57541 -0.55637 -0.53440 -0.50233 -0.48793 -0.46458 -0.45533 -0.44804 -0.44437 -0.42653 -0.41719 -0.41555 -0.40900 -0.40674 -0.40455 -0.39495 -0.38557 -0.38129 -0.37195 -0.35912 -0.35183 -0.33435 -0.31951 -0.31813 -0.30168 -0.28175 -0.27816 -0.26933 -0.21595 -0.03409 -0.00085 0.00411 0.01855 0.02153 0.02322 0.03187 0.03691 0.04159 0.04601 0.05249 0.05703 0.05936 0.06042 0.06447 0.07390 0.07662 0.08377 0.08901 0.09016 0.09074 0.09417 0.09826 0.10880 0.11207 0.11566 0.11898 0.12095 0.13183 0.13453 0.13852 0.14465 0.15078 0.15195 0.15766 0.15940 0.16572 0.17222 0.17319 0.17433 0.17712 0.18350 0.18656 0.19178 0.19321 0.19496 0.19741 0.20437 0.20946 0.21255 0.21799 0.22040 0.22297 0.22686 0.22900 0.23088 0.23297 0.24190 0.24718 0.25283 0.25523 0.25632 0.26329 0.26625 0.26972 0.27047 0.27414 0.28017 0.28346 0.28664 0.29092 0.29253 0.29410 0.29928 0.30992 0.31597 0.31896 0.32549 0.33347 0.33449 0.34139 0.34342 0.34580 0.35739 0.36136 0.36868 0.37553 0.38743 0.39061 0.40405 0.40659 0.41910 0.42835 0.43710 0.43900 0.45292 0.45706 0.48045 0.48907 0.49442 0.49559 0.50387 0.51411 0.52173 0.53034 0.54186 0.54518 0.55548 0.56636 0.58151 0.59283 0.59982 0.61021 0.61376 0.62503 0.62676 0.63048 0.64622 0.64891 0.65120 0.65879 0.66485 0.68181 0.68374 0.68845 0.69112 0.69464 0.70206 0.70610 0.71405 0.71649 0.72084 0.72812 0.73303 0.75137 0.75564 0.75780 0.76324 0.76910 0.78126 0.78340 0.79393 0.80000 0.80371 0.82422 0.84852 0.85311 0.86626 0.87636 0.88283 0.90379 0.90912 0.91932 0.93239 0.94039 0.95856 0.97113 0.98278 0.99381 0.99892 1.01967 1.03260 1.05062 1.06678 1.07267 1.10148 1.10696 1.11255 1.12917 1.14680 1.15888 1.17148 1.17886 1.19304 1.20553 1.22264 1.22944 1.25034 1.28587 1.29238 1.29659 1.31931 1.32780 1.33812 1.36655 1.37545 1.40960 1.42509 1.44368 1.45045 1.46857 1.47254 1.48193 1.49897 1.51209 1.52405 1.53523 1.53909 1.55468 1.55695 1.56237 1.56930 1.57681 1.58056 1.58403 1.59329 1.60348 1.60611 1.61690 1.62564 1.63441 1.64340 1.65249 1.66630 1.67347 1.68735 1.69138 1.69617 1.70196 1.71359 1.72387 1.72539 1.74228 1.74840 1.76363 1.76713 1.78439 1.78795 1.80146 1.81311 1.81789 1.82848 1.83447 1.85069 1.85714 1.89729 1.90176 1.91145 1.92545 1.94146 1.94432 1.97775 1.98898 2.01624 2.03269 2.04815 2.07257 2.07796 2.10110 2.10348 2.11694 2.13082 2.15532 2.17204 2.18133 2.20649 2.21326 2.22813 2.23119 2.24966 2.27312 2.28360 2.28485 2.31015 2.31451 2.34953 2.35679 2.37716 2.38914 2.41581 2.42879 2.43384 2.45544 2.46555 2.47153 2.47726 2.51073 2.51597 2.52564 2.52989 2.53859 2.54030 2.55848 2.56858 2.58168 2.58764 2.59529 2.60936 2.61505 2.62274 2.62742 2.64204 2.64925 2.65560 2.66919 2.67793 2.68657 2.69621 2.71191 2.71772 2.72761 2.74201 2.75539 2.76902 2.79028 2.79919 2.80770 2.82852 2.83564 2.85589 2.88048 2.89017 2.89337 2.91705 2.92978 2.95579 2.96076 2.97915 2.99074 2.99667 3.01542 3.01985 3.05444 3.07789 3.09657 3.11650 3.17505 3.23433 3.25053 3.28418 3.33906 3.36726 3.40454 3.42914 3.49614 3.52665 3.55181 3.59054 3.68790 3.71585 3.74219 3.79031 3.79946 3.80385 3.81153 3.81800 3.82605 3.82983 3.84504 3.86181 3.87357 3.89034 3.90953 3.94626 3.98879 4.02253 4.03853 4.09841 4.22239 4.29536 4.35901 4.40802 4.46761 4.70684 4.86859 4.87343 5.09206 5.18815 5.23618 5.35777 5.80388 23.69468 23.87263 23.87961 23.90008 23.91866 23.92713 23.96108 23.96921 23.98110 23.99028 24.11609 35.53843 35.66630 35.72864 50.05097 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 O N N N 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 -0.572849 -0.305270 -0.288245 -0.081156 -0.605131 -0.232838 0.394589 -0.219007 0.001665 0.343267 0.137001 -0.642895 -0.589133 -0.281475 -0.361189 0.155193 0.163907 0.145994 0.142440 0.156774 0.150635 0.355327 0.142868 0.145215 0.142364 0.166745 0.169309 0.196162 0.171184 0.172261 0.174926 0.185329 0.188782 0.177253 -0.00000 -6.5320 2.1874 2.3459 7.2771 -68.5460 -98.1755 -97.2566 14.9179 -1.5387 -7.2720 19.4467 -10.1828 -9.2639 14.9179 -1.5387 -7.2720 -123.8279 17.0380 3.8603 -26.7951 -18.9935 8.5458 -12.4238 8.8467 15.8192 -6.9545 -3453.8785 -1095.8494 -607.4153 69.8898 -130.4655 75.3847 -42.6545 -15.8300 -6.2964 -787.6277 -744.5027 -290.0061 -2.8429 5.0301 12.4008 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 APULGAR 2022-07-19T00:00:00.000 0 Electronicspectrum dimethirimol CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-670.3627009 RMSD=3.752e-09 PG=C01 [X(C11H19N3O1)] 0 -0.7466152926 2.0242406785 -1.2575128627 0 1.1276024741 1.0802390525 -0.4003070347 0 1.3030063432 -1.1799538871 0.1713504457 0 3.0951220153 0.2588399702 0.5684529333 0 -2.2263420958 -0.4865698245 -1.1418959722 0 -3.2019091227 -0.5383816399 0.0506240961 0 -0.7804706798 -0.3164933828 -0.7357669837 0 -3.2290301344 0.7430453352 0.8890916678 0 0.0110117754 -1.3388672645 -0.2391747442 0 -0.1955313163 0.9870604263 -0.8288984789 0 1.8367142612 0.0272380013 0.1087481997 0 -4.1966841935 0.6512412634 2.0707185462 0 -0.498972507 -2.7442402408 -0.0827415685 0 3.9564418086 -0.8965900683 0.8411614648 0 3.7764077198 1.514231881 0.2358542845 0 -2.5061337263 0.3457853319 -1.7924936245 0 -2.3408595584 -1.3970515862 -1.7362124694 0 -2.9384181265 -1.3847303084 0.6959828699 0 -4.2100138394 -0.7392483648 -0.3317616805 0 -2.2203196759 0.9573224963 1.2603476685 0 -3.5072130546 1.5872832785 0.2475145139 0 1.541123323 2.0019843558 -0.4724530101 0 -5.2202815541 0.4654870583 1.7284006635 0 -4.2034318421 1.5755780317 2.6563006546 0 -3.9184558617 -0.1675554434 2.7428118223 0 0.2607365398 -3.4532082433 -0.4199099033 0 -1.422845651 -2.9278050025 -0.6275526138 0 -0.6850570203 -2.9472710048 0.9771934464 0 4.2961962563 -1.3708476418 -0.0864129898 0 4.8238550952 -0.5514923011 1.4011808035 0 3.4265344517 -1.634501758 1.4380320902 0 4.7508068317 1.5128179404 0.7185328693 0 3.9221633249 1.6270839515 -0.8445242273 0 3.2279050746 2.3778765538 0.6181791609 Gaussian 16 19-Jul-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 96 C1[X(C11H19N3O)] 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-.7466,2.0242,-1.2575;1.1276,1.0802,-.4003;1.303,-1.18,.1714;3.0951,.2588,.5685;-2.2263,-.4866,-1.1419;-3.2019,-.5384,.0506;-.7805,-.3165,-.7358;-3.229,.743,.8891;.011,-1.3389,-.2392;-.1955,.9871,-.8289;1.8367,.0272,.1087;-4.1967,.6512,2.0707;-.499,-2.7442,-.0827;3.9564,-.8966,.8412;3.7764,1.5142,.2359;-2.5061,.3458,-1.7925;-2.3409,-1.3971,-1.7362;-2.9384,-1.3847,.696;-4.21,-.7392,-.3318;-2.2203,.9573,1.2603;-3.5072,1.5873,.2475;1.5411,2.002,-.4725;-5.2203,.4655,1.7284;-4.2034,1.5756,2.6563;-3.9185,-.1676,2.7428;.2607,-3.4532,-.4199;-1.4228,-2.9278,-.6276;-.6851,-2.9473,.9772;4.2962,-1.3708,-.0864;4.8239,-.5515,1.4012;3.4265,-1.6345,1.438;4.7508,1.5128,.7185;3.9222,1.6271,-.8445;3.2279,2.3779,.6182; oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/dimethirimo #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 dimethirimol CONF3 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 16 14 14 14 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 15.9949146 14.0030740 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 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 2 2 2 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 5.6000000 4.5500000 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 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 846 A 756 A 756 1079 846 57 57 1038.2954234342 34 34 34 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 -0.0311512374 PCM SMD-Coulomb. Total charges None On-the-fly selection Water 78.355300 1.777849 0.000000 2.266855 0.000000 4.063184 2.337954 0.000000 4.605403 2.341864 2.332273 0.000000 2.916698 3.775419 3.829060 5.639052 0.000000 3.782423 4.644130 4.551972 6.368384 1.541596 0.000000 2.398416 2.388334 2.430906 4.129433 1.511427 2.555584 0.000000 3.523032 4.555930 4.975182 6.350761 2.577256 1.531607 3.123817 0.000000 3.594650 2.669235 1.364930 3.566044 2.558724 3.323796 1.385026 4.013131 0.000000 1.250259 1.393935 2.818167 3.648465 2.528586 3.484084 1.431810 3.494732 2.408397 0.000000 3.539531 1.367768 1.321391 1.359617 4.282118 5.070604 2.771464 5.175237 2.306617 2.435254 0.000000 4.986504 5.885409 6.099793 7.455281 3.936719 2.546677 4.525858 1.530041 5.196234 4.952755 6.374998 0.000000 4.917299 4.168121 2.399725 4.728643 3.033593 3.491341 2.529751 4.534185 1.503206 3.817254 3.629489 5.462578 0.000000 5.920678 3.667619 2.751302 1.466718 6.505955 7.210773 5.026087 7.370326 4.114505 4.855525 2.425517 8.389342 4.911021 0.000000 4.790406 2.758482 3.657938 1.466554 6.475678 7.276293 5.006071 7.077966 4.748056 4.145830 2.447390 8.226887 6.042761 2.492162 0.000000 2.489844 3.960006 4.549078 6.079120 1.092875 2.159384 2.129131 2.805583 3.403950 2.584305 4.751476 4.227963 4.062045 7.088337 6.704460 0.000000 3.804735 4.466748 4.118700 6.132157 1.093299 2.161367 2.145533 3.501583 2.788513 3.333113 4.783786 4.704499 2.818055 6.822706 7.055890 1.751560 0.000000 4.499025 4.879595 4.278651 6.254694 2.165997 1.096459 2.801388 2.156195 3.094472 3.933711 5.014019 2.760129 2.899237 6.913642 7.328341 3.061710 2.504556 0.000000 4.526479 5.639626 5.553443 7.427757 2.157572 1.096741 3.479038 2.156387 4.264408 4.398108 6.111012 2.775887 4.225379 8.251758 8.317649 2.492838 2.428770 1.757800 0.000000 3.106403 3.739180 4.262358 5.405600 2.802791 2.159648 2.771326 1.096012 3.535519 2.909571 4.318653 2.157870 4.297498 6.462592 6.109049 3.126581 3.812739 2.513839 3.061380 0.000000 3.174420 4.707258 5.549920 6.742299 2.805701 2.156485 3.467900 1.096241 4.601862 3.533577 5.568712 2.162318 5.284002 7.888484 7.283996 2.589423 3.768529 3.059006 2.498447 1.754644 0.000000 2.418794 1.012827 3.255136 2.556746 4.564521 5.405870 3.291576 5.117919 3.681976 2.042815 2.079613 6.419865 5.180783 3.995132 2.395015 4.567909 5.312281 5.735972 6.372576 4.271109 5.116252 0.000000 5.599918 6.723463 6.905445 8.398459 4.255430 2.810074 5.137659 2.178660 5.873115 5.662149 7.253725 1.095188 5.989436 9.319587 9.179759 4.447204 4.874799 3.113855 2.591582 3.075833 2.527064 7.274694 0.000000 5.241070 6.165074 6.639939 7.704661 4.752645 3.501632 5.177134 2.183025 5.885516 5.343803 6.735781 1.094235 6.315552 8.717218 8.339074 4.917823 5.621377 3.769155 3.779812 2.502730 2.507411 6.555214 1.768413 0.000000 5.555820 6.074446 5.907710 7.355265 4.249232 2.810485 4.687179 2.177333 5.070003 5.286816 6.332315 1.095239 5.129905 8.133989 8.265844 4.777779 4.905316 2.575169 3.140834 2.519269 3.078163 6.697151 1.767632 1.768392 0.000000 5.631943 4.615624 2.569747 4.773877 3.937990 4.550553 3.320069 5.612531 2.136695 4.482347 3.857031 6.551209 1.092463 4.667423 6.120901 4.896112 3.567735 3.969686 5.230770 5.332137 6.328464 5.603684 7.071985 7.394631 6.185788 0.000000 5.037548 4.756137 3.335191 5.656604 2.621027 3.055214 2.691339 4.363216 2.175203 4.107677 4.460846 5.271093 1.088144 5.934618 6.892706 3.639642 2.101210 2.535702 3.556062 4.392533 5.049391 5.754302 5.611191 6.228628 5.020598 1.775842 0.000000 5.451021 4.626454 2.779422 4.973527 3.594600 3.604972 3.140753 4.483079 2.133313 4.356669 3.995151 5.145543 1.095131 5.076151 6.352894 4.672441 3.536585 2.756492 4.360510 4.205123 5.390657 5.617160 5.725338 5.971141 4.615094 1.761362 1.766330 0.000000 6.190965 4.018251 3.010327 2.127748 6.666296 7.545420 5.225502 7.877131 4.288026 5.127049 2.835804 8.992835 4.987972 1.095786 2.949190 7.220058 6.839081 7.276811 8.533154 7.049760 8.351960 4.372122 9.860478 9.404657 8.771142 4.553282 5.951839 5.331909 0.000000 6.688288 4.423821 3.782039 2.082929 7.495114 8.138616 6.002519 8.172333 5.145307 5.703914 3.305801 9.124965 5.944970 1.088632 2.592749 8.045707 7.867105 7.838653 9.200496 7.205328 8.678249 4.561477 10.100792 9.359042 8.852987 5.705995 6.984547 6.022261 1.778399 0.000000 6.169890 4.004297 2.514054 2.109679 6.318923 6.860222 4.915429 7.088766 3.816571 5.013075 2.656295 7.983632 4.353605 1.087000 3.388535 7.039488 6.587492 6.412928 7.889900 6.215793 7.737835 4.519819 8.902904 8.366910 7.602846 4.096574 5.427316 4.340613 1.774756 1.768268 0.000000 5.864125 3.816613 4.408827 2.082373 7.492620 8.240098 6.004698 8.018693 5.613820 5.209340 3.327269 9.090012 6.806230 2.539941 1.087398 7.767265 8.048903 8.217084 9.298991 7.014182 8.271777 3.458294 10.076673 9.161729 9.059662 6.791038 7.723022 7.036186 3.028223 2.175482 3.489556 0.000000 4.703806 2.882003 3.971328 2.133681 6.508462 7.499529 5.089606 7.411243 4.945748 4.167167 2.795949 8.681394 6.263803 3.035069 1.095992 6.622943 7.011844 7.649298 8.484973 6.527569 7.509312 2.438922 9.568362 8.847809 8.807101 6.276600 7.025896 6.743134 3.114840 3.256138 4.011690 1.772810 0.000000 4.409092 2.670664 4.069773 2.123775 6.407162 7.083021 5.015962 6.666189 4.989754 3.968415 2.778567 7.759875 6.373146 3.361937 1.092204 6.543695 7.127719 7.224044 8.120437 5.666878 6.791483 2.043528 8.732794 7.747412 7.878056 6.624445 7.164607 6.617957 3.961140 3.426565 4.100097 1.754317 1.784709 0.000000 C11H19N3O 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 0 190.13719999999995 AuxInfo=1/0/N:5;6;7;8;9;10;11;12;13;14;15;2;3;4;1;16;17;18;19;20;21;22;23;24;25;26;27;28;29;30;31;32;33;34/rA:34nO0N0N0N0C0C0C0C0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:.6557,-2.1198,-1.2208;-1.1796,-1.0978,-.3689;-1.3065,1.1944,.0734;-3.1067,-.1902,.6041;2.1736,.3697,-1.2943;3.1836,.4757,-.1345;.7377,.2466,-.8388;3.2166,-.7549,.7769;-.0246,1.3086,-.3815;.1319,-1.0508,-.8388;-1.8588,-.0058,.0968;4.2189,-.6095,1.9237;.5095,2.7125,-.3222;-3.9434,.9927,.8322;-3.8149,-1.4519,.365;2.4228,-.5036,-1.9023;2.2839,1.242,-1.9441;2.9507,1.3623,.4671;4.1831,.6379,-.5559;2.216,-.9311,1.188;3.4642,-1.6394,.1786;-1.608,-2.0155,-.3752;5.2348,-.4603,1.5428;4.2293,-1.4981,2.5623;3.9717,.2514,2.5539;-.2495,3.4125,-.6793;1.4199,2.8492,-.9024;.7287,2.9741,.7183;-4.3028,1.4173,-.1119;-4.7992,.6947,1.4354;-3.3862,1.7557,1.3697;-4.775,-1.4069,.8737;-3.9932,-1.6254,-.7024;-3.268,-2.3003,.7821; 0.9931965 0.3360893 0.3004132 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= 756 RedAO= T EigKep= 2.51D-06 NBF= 756 NBsUse= 755 1.00D-06 EigRej= 4.78D-07 NBFU= 755 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= 835 835 835 835 835 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 1 1 -670.367799643262 -670.406969330165 -0.039169686903 -670.406988539405 -0.000019209240 -670.407128797957 -0.000140258551 -670.407141178466 -0.000012380510 -670.407143902670 -0.000002724204 -670.407143972121 -0.000000069451 -670.407143985776 -0.000000013655 -670.407143986711 -0.000000000935 -670.407143986782 -0.000000000071 -670.407143986792 -0.000000000011 -670.407143987 11 6.671639392697e+02 -3.636590875533e+03 1.260748035725e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 4246732800 LenX= 4245273000 LenY= 4244556438 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. PT13554.900S 2022-07-19T16:27:36.000 -19.09413 -14.36672 -14.35192 -14.29934 -10.29132 -10.27825 -10.22428 -10.19755 -10.19141 -10.16964 -10.16122 -10.15833 -10.15482 -10.15313 -10.14740 -1.04777 -1.00632 -0.93155 -0.90305 -0.81273 -0.77662 -0.73800 -0.72454 -0.71281 -0.68990 -0.63092 -0.61487 -0.60952 -0.57452 -0.55440 -0.53249 -0.50050 -0.48725 -0.46384 -0.45404 -0.44680 -0.44332 -0.42547 -0.41661 -0.41500 -0.40819 -0.40573 -0.40410 -0.39371 -0.38487 -0.38053 -0.37106 -0.35834 -0.35137 -0.33386 -0.31943 -0.31774 -0.30093 -0.28075 -0.27706 -0.26888 -0.21532 -0.03339 -0.00107 0.00357 0.01748 0.02045 0.02205 0.03046 0.03589 0.04001 0.04443 0.05093 0.05572 0.05771 0.05918 0.06280 0.07174 0.07463 0.08236 0.08637 0.08777 0.08837 0.09172 0.09631 0.10743 0.10939 0.11324 0.11676 0.11824 0.12771 0.13118 0.13679 0.14191 0.14725 0.14915 0.15301 0.15640 0.16249 0.16787 0.16889 0.17013 0.17289 0.17919 0.17968 0.18611 0.18783 0.19062 0.19275 0.19942 0.20497 0.20595 0.21226 0.21456 0.21715 0.21921 0.22102 0.22528 0.22725 0.23540 0.24050 0.24470 0.24691 0.24885 0.25430 0.25617 0.25944 0.26158 0.26542 0.27299 0.27355 0.27519 0.28044 0.28217 0.28436 0.28802 0.30078 0.30150 0.30335 0.30721 0.31660 0.32029 0.32178 0.32680 0.33092 0.33476 0.33764 0.34621 0.34894 0.35287 0.35572 0.36017 0.36105 0.37018 0.37268 0.38103 0.38282 0.38564 0.39505 0.39736 0.40488 0.40776 0.41224 0.41963 0.42941 0.43672 0.44030 0.44287 0.45255 0.45965 0.46772 0.47133 0.47525 0.48144 0.48811 0.49862 0.50064 0.50735 0.50986 0.51626 0.51933 0.52806 0.53195 0.53762 0.54100 0.55372 0.55735 0.56689 0.57444 0.57649 0.57807 0.58787 0.58988 0.59533 0.59620 0.60595 0.60827 0.62301 0.62693 0.63420 0.63701 0.64142 0.64442 0.64996 0.65373 0.65875 0.66450 0.66739 0.67152 0.67547 0.67743 0.68136 0.68565 0.68841 0.69692 0.70163 0.71111 0.71210 0.71334 0.72024 0.72642 0.72800 0.73163 0.73730 0.73956 0.74136 0.74861 0.75668 0.76044 0.76839 0.77553 0.78398 0.79109 0.79640 0.80357 0.81084 0.81571 0.82860 0.83185 0.83846 0.84501 0.85402 0.86597 0.87506 0.88070 0.89063 0.89477 0.89971 0.90143 0.90710 0.91113 0.92523 0.93179 0.94227 0.94695 0.95240 0.95679 0.96802 0.97313 0.98423 0.99017 1.00007 1.01118 1.02128 1.02820 1.03425 1.05023 1.05627 1.06550 1.06800 1.07733 1.07809 1.08472 1.09626 1.10789 1.11535 1.11762 1.12254 1.13267 1.14064 1.14587 1.14842 1.15203 1.15476 1.15827 1.16028 1.17393 1.18062 1.18758 1.19053 1.19451 1.20218 1.20625 1.21135 1.21250 1.22582 1.23193 1.23695 1.24679 1.25060 1.25969 1.26667 1.27090 1.28179 1.28405 1.29407 1.29701 1.30910 1.31170 1.32126 1.32998 1.33129 1.33516 1.34195 1.34850 1.35303 1.36657 1.37178 1.38089 1.38381 1.39143 1.39285 1.40395 1.41476 1.41832 1.42572 1.42937 1.43514 1.45076 1.45877 1.46251 1.47503 1.48008 1.48798 1.49857 1.50266 1.50654 1.51464 1.52542 1.52607 1.53047 1.53856 1.54718 1.55522 1.55992 1.56583 1.57778 1.58135 1.58522 1.59514 1.60473 1.61891 1.63056 1.63536 1.64839 1.65610 1.66124 1.67818 1.69450 1.70520 1.71221 1.71634 1.72862 1.74327 1.76105 1.77730 1.78218 1.80951 1.81469 1.83003 1.83864 1.85428 1.87021 1.87094 1.89814 1.90767 1.91481 1.92806 1.93317 1.94884 1.95660 1.97069 1.97672 1.98585 1.99182 1.99283 2.00540 2.02268 2.02956 2.03458 2.05421 2.05901 2.06953 2.07404 2.08900 2.09496 2.10213 2.11722 2.13135 2.13844 2.15477 2.16520 2.17981 2.19013 2.20590 2.21228 2.22225 2.23371 2.24761 2.28797 2.28997 2.31707 2.32974 2.35032 2.38079 2.38553 2.39549 2.41509 2.42933 2.44467 2.45173 2.46117 2.47699 2.50622 2.51076 2.53348 2.58067 2.58405 2.60012 2.62353 2.62869 2.69088 2.70604 2.73264 2.75224 2.75636 2.77470 2.78289 2.80075 2.80339 2.80821 2.81275 2.82556 2.84908 2.85299 2.86244 2.87570 2.88883 2.89259 2.91327 2.91806 2.92468 2.92951 2.94398 2.94814 2.95669 2.95888 2.96602 2.97330 2.98319 2.98678 2.99067 3.00233 3.01082 3.02029 3.03570 3.04644 3.06660 3.07114 3.08402 3.09703 3.11043 3.11862 3.13512 3.14066 3.15911 3.16139 3.17743 3.18336 3.20109 3.21028 3.21404 3.23221 3.23685 3.24419 3.26687 3.27431 3.27823 3.28380 3.29196 3.29226 3.30317 3.30733 3.31765 3.32992 3.33646 3.34672 3.35426 3.36450 3.36831 3.37256 3.39463 3.41771 3.43461 3.44015 3.44570 3.45284 3.46007 3.47258 3.50393 3.52021 3.53502 3.54278 3.55309 3.55730 3.58123 3.59666 3.60094 3.61480 3.62269 3.63698 3.64915 3.66083 3.66874 3.67139 3.68897 3.69790 3.70378 3.72426 3.74691 3.76175 3.76385 3.78864 3.81564 3.82210 3.83890 3.86881 3.87836 3.89064 3.90466 3.91244 3.92365 3.93141 3.94910 3.96056 3.99217 4.01150 4.01676 4.03196 4.05045 4.05386 4.07212 4.09336 4.11577 4.11779 4.13450 4.15158 4.16524 4.18081 4.19259 4.20011 4.21480 4.22429 4.24128 4.25080 4.27277 4.27739 4.29336 4.31526 4.32048 4.32627 4.33329 4.33388 4.34386 4.35024 4.35778 4.36688 4.37853 4.38674 4.39608 4.40400 4.40568 4.41733 4.43738 4.44750 4.45188 4.46304 4.46895 4.48776 4.49542 4.50887 4.51653 4.52222 4.53049 4.53727 4.55498 4.56632 4.57381 4.58041 4.59490 4.61286 4.61515 4.62124 4.62617 4.63682 4.64093 4.66171 4.68112 4.69795 4.71046 4.72902 4.74741 4.75039 4.77476 4.79939 4.81197 4.82398 4.83458 4.84902 4.87481 4.88008 4.90035 4.91875 4.94587 5.01832 5.06214 5.09654 5.10334 5.12911 5.13451 5.14946 5.20947 5.22446 5.28343 5.32657 5.35971 5.39820 5.43137 5.43575 5.51285 5.56438 5.57485 5.58309 5.59849 5.63736 5.67851 5.70079 5.75026 5.76434 5.78134 5.79432 5.80263 5.80729 5.81672 5.82728 5.83799 5.85629 5.88039 5.89120 5.91842 5.92820 6.00545 6.02693 6.23152 6.25960 6.40019 6.49452 6.68480 6.85882 7.05112 7.16475 7.18526 7.21558 7.24952 7.26449 7.27003 7.29001 7.29539 7.30218 7.32919 7.34209 7.35401 7.38111 7.38602 7.41405 7.41966 7.44946 7.48029 7.50165 7.52117 7.54556 7.59821 7.61454 7.62692 7.67314 7.71508 7.72956 7.77015 7.78563 7.80990 7.85782 7.89209 7.93656 7.96454 7.97257 8.00146 8.01684 8.05706 8.06748 8.08489 8.10090 8.11876 8.13581 8.17824 8.23135 8.25705 8.27255 8.30493 8.36558 8.46405 8.48814 8.54974 8.62779 8.66267 8.86543 10.34861 10.42395 10.54630 10.55282 10.56962 10.66925 10.75424 10.78563 10.87588 11.01347 11.17771 11.29165 11.43454 11.53223 11.70340 14.42399 14.46547 14.66381 14.81971 15.10213 24.27139 24.36288 24.36684 24.39597 24.44143 24.52131 24.53945 24.65039 25.17302 25.22518 25.52743 36.12079 36.18038 36.35853 50.44306 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 O N N N 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 -0.977533 -0.910123 -1.144406 -0.682172 -0.581030 -0.285351 0.277013 -0.258935 0.603169 0.849802 1.411525 -0.609259 -0.464939 -0.182670 -0.242866 0.155913 0.155407 0.167523 0.142804 0.183606 0.162219 0.278217 0.155061 0.145015 0.155256 0.157926 0.168694 0.179718 0.150290 0.159422 0.174674 0.165561 0.170315 0.170155 -0.00000 -6.5125 2.1756 2.3380 7.2535 -68.7352 -98.0209 -96.9387 14.7412 -1.6122 -7.2363 19.1631 -10.1227 -9.0404 14.7412 -1.6122 -7.2363 -123.1957 16.5734 3.5592 -26.2692 -19.1304 8.0600 -12.8542 8.7059 15.5477 -6.6671 -3461.7789 -1095.4816 -606.2452 69.7095 -130.2920 74.3502 -42.1729 -16.8214 -6.1221 -788.3713 -744.5829 -289.4875 -2.8728 4.9459 12.6481 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-BELVIS6 APULGAR 2022-07-19T00:00:00.000 0 Single Point dimethirimol CONF3 water 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-670.407144 RMSD=3.570e-09 Dipole=2.6000202,-0.7639422,0.8944708 Quadrupole=13.9406606,-6.574675,-7.3659856,11.4565057,-0.1356431,5.0709352 PG=C01 [X(C11H19N3O1)] 0 -0.7466152926 2.0242406785 -1.2575128627 0 1.1276024741 1.0802390525 -0.4003070347 0 1.3030063432 -1.1799538871 0.1713504457 0 3.0951220153 0.2588399702 0.5684529333 0 -2.2263420958 -0.4865698245 -1.1418959722 0 -3.2019091227 -0.5383816399 0.0506240961 0 -0.7804706798 -0.3164933828 -0.7357669837 0 -3.2290301344 0.7430453352 0.8890916678 0 0.0110117754 -1.3388672645 -0.2391747442 0 -0.1955313163 0.9870604263 -0.8288984789 0 1.8367142612 0.0272380013 0.1087481997 0 -4.1966841935 0.6512412634 2.0707185462 0 -0.498972507 -2.7442402408 -0.0827415685 0 3.9564418086 -0.8965900683 0.8411614648 0 3.7764077198 1.514231881 0.2358542845 0 -2.5061337263 0.3457853319 -1.7924936245 0 -2.3408595584 -1.3970515862 -1.7362124694 0 -2.9384181265 -1.3847303084 0.6959828699 0 -4.2100138394 -0.7392483648 -0.3317616805 0 -2.2203196759 0.9573224963 1.2603476685 0 -3.5072130546 1.5872832785 0.2475145139 0 1.541123323 2.0019843558 -0.4724530101 0 -5.2202815541 0.4654870583 1.7284006635 0 -4.2034318421 1.5755780317 2.6563006546 0 -3.9184558617 -0.1675554434 2.7428118223 0 0.2607365398 -3.4532082433 -0.4199099033 0 -1.422845651 -2.9278050025 -0.6275526138 0 -0.6850570203 -2.9472710048 0.9771934464 0 4.2961962563 -1.3708476418 -0.0864129898 0 4.8238550952 -0.5514923011 1.4011808035 0 3.4265344517 -1.634501758 1.4380320902 0 4.7508068317 1.5128179404 0.7185328693 0 3.9221633249 1.6270839515 -0.8445242273 0 3.2279050746 2.3778765538 0.6181791609