Gaussian 16 GINC-FUENLABRADA PAULAPLA Optimization benomyl CONF27 gas EM64L-G16RevC.01 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 570 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H18N4O3)] C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 272.17479999999983 0 1 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3266787/Gau-25471.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266787/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas/CO #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 1/18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4//1 5/5=2,38=5/2 6/7=2,8=2,9=2,10=2,28=1/1 7//1,2,3,16 1/18=20,19=15,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=4,6=6,7=111,11=2,25=1,30=1,71=1,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/18=20,19=15,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Optimization benomyl CONF27 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2083 1.3297 1.4163 1.2187 1.4033 1.3796 1.4344 1.4455 1.3334 1.0202 1.3782 1.346 1.0115 1.3025 1.3606 1.5231 1.5231 1.094 1.0957 1.0943 1.0895 1.3941 1.3859 1.5216 1.0941 1.0927 1.3812 1.3892 1.0764 1.3867 1.0815 1.09 1.0913 1.0913 1.3908 1.0813 1.0813 1.0908 1.0871 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 116.7427 108.7043 123.2489 128.0375 122.66 119.6776 117.6178 110.6892 129.4968 119.814 118.833 113.8318 107.8552 109.6439 109.7149 109.6746 105.7969 111.1763 109.8198 108.6945 109.8072 110.3939 106.8463 106.4602 133.2168 120.3229 112.5301 109.2836 109.6196 109.6813 109.4545 106.0652 106.9532 130.5414 122.5054 107.193 123.4288 129.3782 118.6167 126.5607 114.8225 117.3226 121.6617 121.0156 117.0905 121.4141 121.4955 111.425 111.289 111.4295 107.4865 107.5225 107.4776 121.9795 118.643 119.3774 120.779 119.4555 119.7655 122.578 109.6924 127.7295 111.9865 105.8693 111.9629 109.2311 108.4829 109.2362 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 35 0.0472 179.9991 60.7623 179.7135 -61.342 0.0144 -179.884 -178.955 1.1466 -0.0332 179.9368 178.8725 -1.1575 1.1402 -178.7798 -177.6204 2.4597 135.0572 -103.2139 13.3481 -42.456 79.2728 -164.1651 2.677 -177.4105 -179.7614 0.1511 -0.0311 179.9323 179.9131 -0.1235 0.04 -179.9276 -179.9104 0.1219 179.8731 -0.164 179.9679 -0.0833 -62.4339 175.8299 58.2795 175.5786 53.8424 -63.708 60.8285 -60.9078 -178.4581 -178.1342 -56.0323 59.8146 -57.1801 64.9217 -179.2313 58.6201 -179.278 -63.4311 0.0095 -179.9575 179.9238 -0.0433 179.8972 -0.2076 0.0101 179.9053 -179.8012 -59.8455 60.102 58.3222 178.278 -61.7746 -57.6566 62.2991 -177.7534 -179.9298 0.0639 0.0287 -179.9777 0.0358 179.9869 -179.8601 0.091 0.0175 -179.9869 -179.9762 0.0195 -0.0507 179.9536 179.9985 0.0028 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 591 A 570 A 900 591 1698.0141647381 39 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= 570 RedAO= T EigKep= 1.31D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 6.88D-07 NBFU= 568 Berny optimization. local minimum Step number 25 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00168 0.00277 0.00408 0.00455 0.00473 0.00732 0.01491 0.01584 0.01978 0.02093 0.02130 0.02167 0.02217 0.02221 0.02233 0.02240 0.02254 0.02284 0.02304 0.02315 0.02434 0.02620 0.03042 0.03510 0.03604 0.04226 0.04723 0.04906 0.05079 0.05542 0.05580 0.05634 0.05973 0.08471 0.08625 0.09674 0.10265 0.10736 0.12265 0.12416 0.12730 0.13043 0.13626 0.15868 0.15967 0.15990 0.16000 0.16003 0.16007 0.16021 0.16036 0.16086 0.16139 0.16464 0.20778 0.21976 0.22047 0.22070 0.22655 0.23280 0.24249 0.24519 0.24876 0.25028 0.25110 0.25361 0.25959 0.27973 0.28891 0.30063 0.30573 0.32143 0.34150 0.34250 0.34346 0.34405 0.34497 0.34662 0.34688 0.34716 0.34803 0.34908 0.35139 0.35383 0.35813 0.35833 0.35880 0.36072 0.36740 0.38380 0.39482 0.41131 0.43683 0.44365 0.44980 0.45701 0.46743 0.46999 0.47286 0.48174 0.48645 0.49295 0.52197 0.54614 0.59079 0.59878 0.61682 0.87803 0.92335 1.00369 1.07570 -2.80555308e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.29938 2.54762 2.71479 2.32307 2.67550 2.63372 2.74179 2.75832 2.53794 1.93281 2.62561 2.56711 1.91843 2.47910 2.58592 2.89844 2.89444 2.07324 2.07358 2.06698 2.06155 2.65108 2.62933 2.89308 2.07021 2.06921 2.62197 2.63920 2.03698 2.63525 2.04665 2.06619 2.06899 2.06896 2.64335 2.04750 2.04743 2.06288 2.05642 2.06291 2.01844 1.89319 2.15306 2.23683 2.12726 2.10407 2.04669 1.93176 2.27291 2.07851 2.06801 1.98654 1.88308 1.90507 1.91356 1.91390 1.85705 1.96742 1.88110 1.87961 1.92152 1.92810 1.88336 1.86204 2.31616 2.10499 1.96509 1.90591 1.90781 1.92021 1.91120 1.85003 1.86699 2.28230 2.13390 1.87080 2.15727 2.25511 2.07355 2.20779 2.00181 2.04647 2.10645 2.13026 2.04411 2.11446 2.12462 1.94393 1.93903 1.94057 1.88020 1.87992 1.87724 2.12689 2.07241 2.08389 2.11001 2.08379 2.08939 2.13081 1.91917 2.23320 1.93200 1.83846 1.93199 1.92936 1.90239 1.92934 0.00106 -3.14059 1.05475 3.14061 -1.05673 -0.00195 -3.14059 -3.12952 0.01503 0.00157 -3.13814 3.12827 -0.01144 0.03116 -3.10349 -3.09352 0.05502 1.79294 -2.36617 -0.33838 -1.23657 0.88751 2.91530 0.06384 -3.08533 3.09685 -0.05231 -0.00063 3.13987 3.13912 -0.00356 -0.00058 3.13899 -3.14057 -0.00100 3.13794 -0.00133 -3.13943 0.00210 -1.11101 3.07114 0.99273 3.04444 0.94341 -1.13500 1.03332 -1.06771 3.13707 -3.13973 -1.00141 1.01529 -1.02894 1.10937 3.12607 1.00396 -3.14091 -1.12421 0.00157 -3.13905 3.14064 0.00002 3.13847 -0.00502 0.00017 3.13986 -3.14045 -1.04428 1.04588 1.01249 3.10865 -1.08437 -1.01420 1.08197 -3.11105 -3.14067 0.00076 -0.00031 3.14112 -0.00006 3.14112 -3.13972 0.00145 0.00042 -3.14128 -3.14102 0.00047 -0.00024 3.14146 -3.14142 0.00028 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 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0.00004 -0.00013 -0.00015 -0.00017 -0.00016 -0.00019 -0.00021 0.00000 0.00002 0.00003 0.00004 -0.00006 -0.00002 -0.00015 -0.00011 0.00007 -0.00001 0.00015 0.00007 0.00012 0.00021 0.00022 0.00020 -0.00015 -0.00010 -0.00014 -0.00015 -0.00010 -0.00014 -0.00014 -0.00009 -0.00012 -0.00019 -0.00021 -0.00020 -0.00016 -0.00018 -0.00017 -0.00019 -0.00021 -0.00020 0.00003 -0.00001 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00001 0.00005 0.00005 0.00005 0.00006 0.00006 0.00006 0.00005 0.00005 0.00005 -0.00004 -0.00002 0.00001 0.00003 0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00005 -0.00001 -0.00001 0.00003 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00002 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00001 0.00006 -0.00000 0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00002 0.00005 0.00001 0.00001 -0.00001 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00001 0.00002 -0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00003 0.00003 0.00006 -0.00004 -0.00005 -0.00002 -0.00004 -0.00004 0.00033 0.00031 0.00032 0.00006 -0.00006 -0.00050 -0.00062 -0.00008 0.00000 0.00051 0.00060 0.00036 0.00034 -0.00031 -0.00033 0.00008 0.00003 0.00002 0.00031 0.00026 0.00025 0.00013 0.00015 -0.00009 -0.00007 -0.00003 0.00004 -0.00017 -0.00010 0.00007 -0.00002 0.00019 0.00010 0.00013 0.00023 0.00009 0.00009 -0.00026 -0.00022 -0.00025 -0.00029 -0.00024 -0.00027 -0.00028 -0.00024 -0.00026 -0.00015 -0.00017 -0.00016 -0.00013 -0.00015 -0.00013 -0.00012 -0.00014 -0.00012 -0.00002 -0.00008 0.00009 0.00003 0.00010 0.00014 -0.00004 -0.00000 0.00011 0.00011 0.00011 0.00013 0.00013 0.00013 0.00010 0.00010 0.00010 -0.00008 -0.00006 0.00000 0.00002 0.00003 0.00001 -0.00001 -0.00003 -0.00001 -0.00000 -0.00003 -0.00002 -0.00000 -0.00001 0.00002 0.00000 2.29938 2.54763 2.71473 2.32306 2.67549 2.63375 2.74179 2.75833 2.53796 1.93282 2.62562 2.56711 1.91843 2.47909 2.58594 2.89843 2.89443 2.07325 2.07358 2.06698 2.06156 2.65109 2.62932 2.89308 2.07021 2.06921 2.62195 2.63920 2.03698 2.63526 2.04665 2.06619 2.06900 2.06896 2.64334 2.04750 2.04743 2.06290 2.05643 2.06292 2.01850 1.89319 2.15307 2.23684 2.12726 2.10405 2.04668 1.93177 2.27291 2.07851 2.06799 1.98656 1.88309 1.90504 1.91356 1.91389 1.85706 1.96741 1.88109 1.87960 1.92150 1.92815 1.88337 1.86205 2.31615 2.10499 1.96508 1.90590 1.90781 1.92020 1.91121 1.85005 1.86698 2.28230 2.13391 1.87079 2.15726 2.25513 2.07356 2.20779 2.00181 2.04647 2.10644 2.13027 2.04410 2.11446 2.12462 1.94392 1.93902 1.94056 1.88021 1.87994 1.87725 2.12689 2.07240 2.08390 2.11001 2.08378 2.08939 2.13083 1.91916 2.23320 1.93204 1.83849 1.93205 1.92932 1.90234 1.92932 0.00102 -3.14064 1.05507 3.14092 -1.05641 -0.00189 -3.14065 -3.13002 0.01440 0.00149 -3.13814 3.12878 -0.01084 0.03152 -3.10315 -3.09383 0.05469 1.79301 -2.36614 -0.33835 -1.23626 0.88777 2.91556 0.06397 -3.08517 3.09676 -0.05238 -0.00066 3.13991 3.13895 -0.00367 -0.00051 3.13896 -3.14037 -0.00090 3.13807 -0.00110 -3.13934 0.00219 -1.11128 3.07092 0.99249 3.04415 0.94316 -1.13527 1.03304 -1.06795 3.13681 -3.13988 -1.00159 1.01513 -1.02907 1.10922 3.12594 1.00384 -3.14106 -1.12434 0.00155 -3.13913 3.14072 0.00005 3.13857 -0.00488 0.00013 3.13986 -3.14034 -1.04418 1.04599 1.01261 3.10878 -1.08424 -1.01409 1.08207 -3.11095 -3.14075 0.00070 -0.00031 3.14114 -0.00003 3.14113 -3.13973 0.00143 0.00041 -3.14128 -3.14105 0.00045 -0.00025 3.14144 -3.14140 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.001496 0.000341 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.400105e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2168 1.3481 1.4366 1.2293 1.4158 1.3937 1.4509 1.4596 1.343 1.0228 1.3894 1.3585 1.0152 1.3119 1.3684 1.5338 1.5317 1.0971 1.0973 1.0938 1.0909 1.4029 1.3914 1.5309 1.0955 1.095 1.3875 1.3966 1.0779 1.3945 1.083 1.0934 1.0949 1.0948 1.3988 1.0835 1.0835 1.0916 1.0882 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 115.648 108.4718 123.3613 128.1612 121.8831 120.5543 117.2665 110.6817 130.2283 119.0898 118.4881 113.8204 107.8926 109.1526 109.639 109.6581 106.4012 112.7251 107.7792 107.6935 110.0952 110.4719 107.9088 106.6869 132.706 120.6069 112.5916 109.2004 109.3096 110.0199 109.5036 105.9991 106.9704 130.7659 122.2637 107.189 123.6027 129.2082 118.8058 126.4973 114.6955 117.2543 120.6907 122.0548 117.1187 121.1495 121.7318 111.3788 111.0983 111.1867 107.7278 107.7117 107.5577 121.8616 118.7403 119.3981 120.8947 119.3923 119.713 122.0865 109.9603 127.9532 110.6956 105.3362 110.6951 110.5442 108.9987 110.5432 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 0.0606 -179.9427 60.4326 179.9438 -60.5463 -0.1116 -179.9424 -179.3083 0.8609 0.09 -179.8022 179.2366 -0.6555 1.7852 -177.8169 -177.2458 3.1522 102.7277 -135.5716 -19.3875 -70.8502 50.8505 167.0346 3.6575 -176.7763 177.4366 -2.9972 -0.0363 179.9012 179.8583 -0.2042 -0.0335 179.8506 -179.9413 -0.0572 179.7909 -0.0761 -179.8759 0.1205 -63.6563 175.9634 56.8794 174.4334 54.0531 -65.0309 59.2051 -61.1752 179.7408 -179.8931 -57.3768 58.1717 -58.9541 63.5623 179.1107 57.5226 -179.961 -64.4126 0.0897 -179.8543 179.9452 0.0012 179.8212 -0.2876 0.0095 179.9008 -179.9346 -59.8331 59.9246 58.0112 178.1126 -62.1297 -58.1092 61.9922 -178.2501 -179.9472 0.0438 -0.0179 179.9731 -0.0033 179.9728 -179.8929 0.0831 0.024 -179.9822 -179.9669 0.0269 -0.014 179.9922 -179.9899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0359650866 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 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1.531672 2.568291 5.512936 0.000000 4.169424 5.487950 4.033735 2.261260 4.592883 1.389413 3.541156 6.756962 5.993398 1.402893 6.528204 0.000000 3.615528 3.446913 2.756327 1.393703 2.876533 1.358456 1.311881 5.051627 4.330610 2.279763 5.188365 2.260328 0.000000 1.216779 5.060850 5.187206 1.450895 1.343022 3.631986 3.016622 3.411578 2.450532 2.523667 3.470597 3.657479 2.558581 0.000000 2.882646 7.082791 6.151984 2.571503 4.484445 3.566152 4.874744 6.371696 5.544021 1.391380 5.910965 2.427284 3.652668 3.163087 0.000000 5.243257 6.674421 4.946513 3.591807 5.942628 2.524511 4.863425 8.067984 7.314794 2.443637 7.724542 1.387485 3.618315 4.919421 2.852074 0.000000 5.021270 7.019117 8.004284 5.855171 4.482428 7.421790 6.096324 2.547837 3.928968 6.781546 1.530950 7.686867 6.347509 4.928229 7.182420 8.835266 0.000000 4.263054 8.026083 6.769490 3.762257 5.841617 4.111404 5.887684 7.736753 6.937773 2.380375 7.196797 2.745431 4.592280 4.538389 1.396603 2.429914 8.389092 0.000000 5.256710 7.858802 6.272476 4.158677 6.454107 3.721224 5.889674 8.482699 7.705864 2.772587 7.999818 2.373553 4.585909 5.255418 2.443276 1.394516 9.134674 1.398800 0.000000 5.579158 1.348142 1.229315 3.615437 4.007689 2.827304 1.368411 5.684155 5.218192 4.561512 6.157162 4.182768 2.303500 4.382475 5.946567 5.334943 7.035219 6.791440 6.544005 0.000000 7.691249 1.436603 2.635198 5.917209 5.777434 5.092489 3.549980 6.892494 6.667125 6.918731 7.592337 6.476674 4.653103 6.475281 8.302367 7.524545 8.190743 9.134160 8.803514 2.357524 0.000000 4.520961 6.418898 7.811390 5.586995 3.410070 7.406065 5.620092 1.097114 2.142464 6.778708 2.163153 7.797848 6.096781 4.333476 7.271315 9.103498 2.784231 8.647326 9.464761 6.645154 7.678178 0.000000 4.441906 4.832126 6.277121 4.752139 2.738291 6.216611 4.248785 1.097291 2.158911 6.053426 2.163529 6.833400 4.920502 3.831185 6.828314 8.176076 2.773433 8.161659 8.753535 5.118827 6.054838 1.757143 0.000000 3.709362 5.177774 6.489176 4.367758 2.074117 6.109169 4.260465 2.168345 1.093798 5.652959 3.504538 6.588080 4.773946 3.216647 6.310117 7.931289 4.712242 7.690671 8.399888 5.320988 6.503184 2.435891 2.500796 0.000000 2.441929 6.241178 7.107452 3.960584 2.070891 6.064181 4.774027 2.170957 1.090927 4.988269 2.804238 6.179461 4.837512 2.529323 5.299444 7.417587 4.231379 6.687229 7.615921 6.053502 7.653855 2.511385 3.068374 1.766458 0.000000 3.237083 7.126286 7.860530 4.744465 3.419504 6.719428 5.677564 2.156344 2.789459 5.549956 1.095506 6.716415 5.633512 3.538183 5.696920 7.839407 2.166167 6.970898 7.929956 6.892619 8.482814 2.509348 3.064108 3.768776 2.580503 0.000000 3.111965 5.743883 6.340773 3.718008 2.744524 5.377126 4.325108 2.157354 2.797051 4.627421 1.094980 5.561544 4.330369 2.891250 5.108037 6.733685 2.159201 6.347676 7.057184 5.439217 7.053844 3.064266 2.516737 3.808044 3.116018 1.749390 0.000000 3.160377 3.320005 4.172235 2.452801 1.022801 3.787621 1.861469 2.928383 2.166690 3.868422 3.621541 4.490061 2.429551 2.026930 4.910819 5.876581 4.847682 6.187965 6.593966 3.067516 4.755068 3.873899 2.775684 2.460668 2.996920 4.180875 3.188838 0.000000 2.294257 7.511599 6.860435 2.904035 4.305197 4.394687 5.288688 5.957294 5.127569 2.151482 5.454687 3.407208 4.197826 2.971697 1.077925 3.929979 6.762221 2.170342 3.427107 6.490345 8.814998 6.758225 6.566479 5.936658 4.698700 5.066229 4.794214 4.933631 0.000000 6.243932 6.820455 4.851227 4.414768 6.726652 2.857711 5.269012 8.861457 8.142339 3.425954 8.556659 2.157013 4.144860 5.812240 3.935068 1.083041 9.605155 3.419903 2.169409 5.475127 7.485228 9.918963 8.867994 8.706227 8.331396 8.754674 7.538072 6.529613 5.012950 0.000000 5.296230 7.696580 8.448820 6.160723 5.139167 7.667170 6.638526 3.500853 4.742429 6.900543 2.181666 7.795127 6.724185 5.340405 7.167932 8.831097 1.093379 8.270721 9.029290 7.580804 8.852152 3.788049 3.779831 5.625271 4.914660 2.509334 2.501812 5.544113 6.743735 9.604943 0.000000 5.565108 6.461323 7.560451 6.002570 4.649568 7.317309 5.838533 2.812289 4.246627 7.011087 2.179285 7.755411 6.254993 5.243304 7.590159 8.931101 1.094865 8.778087 9.381295 6.603757 7.520551 3.145988 2.590172 4.914110 4.784190 3.081404 2.523013 4.783826 7.305600 9.607480 1.767266 0.000000 5.643725 7.731176 8.890119 6.699912 5.087546 8.368768 6.915240 2.814331 4.247472 7.664046 2.180379 8.635539 7.233298 5.636333 8.009069 9.806051 1.094847 9.249906 10.067165 7.859930 8.889952 2.604183 3.130670 4.889306 4.457242 2.533164 3.077019 5.507182 7.495648 10.604097 1.767070 1.766533 0.000000 4.769705 9.065077 7.851751 4.683635 6.598929 5.193236 6.900185 8.354556 7.567935 3.362948 7.728991 3.828848 5.620658 5.263211 2.140015 3.403999 8.897745 1.083488 2.149072 7.849684 10.198456 9.201002 8.877051 8.348326 7.185148 7.368717 6.948214 7.050704 2.489942 4.308161 8.703277 9.383869 9.709125 0.000000 6.278950 8.800476 7.084203 5.240305 7.536982 4.643643 6.901183 9.545198 8.779922 3.855884 9.013344 3.360781 5.609709 6.330275 3.416139 2.145132 10.108959 2.152411 1.083451 7.467587 9.669587 10.523421 9.819766 9.475881 8.662288 8.915620 8.064378 7.670619 4.313935 2.495982 9.943599 10.360930 11.049282 2.467678 0.000000 8.070885 2.089001 2.630173 6.188530 6.256905 5.149295 3.913172 7.634488 7.224214 7.083256 8.371792 6.522499 4.882704 6.861560 8.465283 7.475765 9.086116 9.210398 8.786360 2.661477 1.091630 8.425625 6.872318 7.001922 8.153208 9.197908 7.805058 5.252281 9.041601 7.347480 9.745646 8.477502 9.790720 10.281364 9.602079 0.000000 8.197873 2.018658 3.694076 6.624620 6.123248 6.044945 4.242571 6.924724 6.807717 7.734080 7.757367 7.413404 5.454416 6.992704 9.098465 8.519697 8.252971 10.013073 9.766155 3.233544 1.088212 7.591154 6.007464 6.523330 7.842966 8.688945 7.353477 5.113834 9.525890 8.530737 8.995126 7.524874 8.848721 11.062016 10.663109 1.791540 0.000000 8.055571 2.089007 2.630938 6.187916 6.267287 5.149355 3.914242 7.296622 7.214480 7.081436 7.812098 6.521302 4.883113 6.856955 8.462990 7.474567 8.285810 9.208119 8.784523 2.662282 1.091646 8.133787 6.431983 7.184444 8.198444 8.739773 7.190477 5.264359 9.038706 7.346909 8.846692 7.550403 9.053829 10.278754 9.600226 1.777424 1.791543 0.000000 5.465046 3.909383 1.984838 3.169756 4.920853 1.015191 2.684434 7.003656 6.367956 3.241281 7.048758 2.187009 2.053531 4.537674 4.524212 2.963905 8.051900 4.921071 4.306520 2.573200 4.592311 8.064483 6.739805 6.746079 6.887715 7.538306 6.099170 4.358972 5.392246 2.922551 8.316946 7.828852 9.011481 6.002121 5.099427 4.547938 5.620223 4.548440 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2976885 0.2474169 0.1488072 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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 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= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.39D-07 NBFU= 568 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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 -1.00797497e-01 6.69441720e-01 1.50193452e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006660868 -0.015268533 0.000725915 0.013022558 -0.005328420 0.003147237 -0.009172081 0.014177121 -0.004176288 -0.000067462 -0.003628320 0.000583412 0.005044409 0.003054061 0.001242989 -0.003251963 0.010583013 -0.002513694 0.007295229 -0.003293642 0.001992556 0.002818961 0.000103775 0.001542607 0.002908787 -0.005749641 0.003218438 -0.003618699 -0.003333226 0.000057742 -0.001820729 -0.000235186 -0.001790065 -0.004561000 0.002206329 -0.001161779 0.003595729 0.000956843 0.000387952 0.002766886 0.003365108 0.000718597 0.000293772 -0.006055916 0.001197726 -0.001781922 0.005185279 -0.001245826 0.002297282 0.000254383 -0.002452967 -0.003878272 -0.003779198 0.000100685 -0.005343989 0.001487577 -0.001128345 -0.003585649 -0.007679616 0.000746553 0.007021278 0.011036963 -0.000939551 0.000981284 -0.001412350 0.000295685 0.000259893 0.001608598 0.000162982 -0.000025336 0.000297286 0.001738266 -0.001957360 -0.000397458 -0.000637388 -0.000916937 -0.001626337 -0.000014373 -0.001145575 0.001213268 0.000115248 -0.000224560 0.002463710 -0.000733045 0.001999342 -0.000405085 0.000385744 0.000285699 0.001267589 -0.000186219 -0.000366182 -0.000124857 -0.002396209 0.000906398 0.002076603 0.000704912 0.001377226 -0.001815513 0.000802943 -0.001137382 -0.001152479 0.000035808 -0.001514111 0.000369422 -0.000308758 -0.002398410 -0.000580557 0.001019079 0.001352658 -0.001143057 0.000428581 -0.001976629 -0.001032552 -0.001440670 0.001177726 0.002335013 -0.000226478 0.015268533 0.003760763 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.398790353489 -989.398792268529 -0.000001915040 -989.398792279086 -0.000000010557 -989.398792287457 -0.000000008372 -989.398792289491 -0.000000002034 -989.398792289755 -0.000000000264 -989.398792289730 0.000000000025 -989.398792290 7 9.853578680207e+02 -5.680232514670e+03 2.019146175707e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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) PT61466.800S Wed Mar 16 11:59:47 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.334165 -0.064496 -0.321628 -0.226222 -0.226913 -0.281537 -0.607613 -0.228054 -0.079307 1.073879 -0.055527 0.352260 0.427329 -0.097830 -0.574273 -0.681671 -0.611887 -0.426869 -0.184068 0.129310 -0.095582 0.142377 0.148633 0.155369 0.176839 0.141501 0.146819 0.410947 0.169605 0.118423 0.137838 0.133825 0.132255 0.129974 0.129039 0.155084 0.154716 0.155504 0.376116 -0.00000 -19.16873 -19.11166 -19.10074 -14.39801 -14.38413 -14.33843 -14.31444 -10.32643 -10.31963 -10.31906 -10.23791 -10.23623 -10.22645 -10.20850 -10.19618 -10.18940 -10.18882 -10.18544 -10.17064 -10.16367 -10.15741 -1.11769 -1.08477 -1.05212 -1.02236 -0.95012 -0.93413 -0.92408 -0.86613 -0.79909 -0.77092 -0.76723 -0.74077 -0.73073 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0.24544 0.25247 0.25546 0.26034 0.26275 0.26521 0.26696 0.27112 0.27431 0.27807 0.28225 0.28472 0.28679 0.29077 0.29757 0.30224 0.30775 0.30965 0.31141 0.31663 0.31707 0.32197 0.32371 0.33076 0.33359 0.34128 0.34483 0.34975 0.35111 0.35447 0.35986 0.36467 0.38030 0.38598 0.38932 0.39685 0.40347 0.40875 0.41840 0.42379 0.42799 0.43635 0.43914 0.44610 0.45063 0.45913 0.46986 0.47046 0.47318 0.48911 0.49290 0.50509 0.51240 0.51695 0.52182 0.52553 0.53129 0.53541 0.54210 0.54959 0.55514 0.56082 0.56847 0.57478 0.57646 0.57806 0.58877 0.59999 0.60343 0.60602 0.61422 0.61820 0.62644 0.63511 0.63992 0.64296 0.64384 0.65573 0.65945 0.66840 0.67075 0.67855 0.68661 0.68788 0.69620 0.69824 0.70466 0.71115 0.71387 0.71944 0.72424 0.73018 0.73429 0.73759 0.74258 0.74669 0.75299 0.75740 0.77278 0.77554 0.77920 0.78140 0.80240 0.81013 0.81591 0.83321 0.84363 0.85113 0.85685 0.86869 0.87773 0.88635 0.90201 0.90936 0.91679 0.92208 0.92402 0.94258 0.95088 0.96263 0.96736 0.97895 0.98223 0.99052 0.99917 1.00731 1.01327 1.01978 1.02300 1.02908 1.03407 1.04617 1.06246 1.06725 1.07154 1.08132 1.09013 1.09454 1.10607 1.11952 1.12264 1.12740 1.14195 1.14900 1.15351 1.16475 1.18004 1.18966 1.19224 1.19574 1.22051 1.23513 1.24096 1.25520 1.27737 1.29138 1.29879 1.31101 1.32220 1.33235 1.34852 1.35838 1.36586 1.38015 1.38915 1.39874 1.41303 1.42755 1.43392 1.45520 1.46453 1.46789 1.49455 1.50882 1.51385 1.52137 1.52876 1.54041 1.54371 1.54494 1.54737 1.55579 1.55801 1.56360 1.56732 1.57142 1.58987 1.60005 1.60302 1.61051 1.62268 1.62752 1.63778 1.64726 1.64859 1.65766 1.67491 1.68314 1.68641 1.68878 1.69205 1.70301 1.71780 1.72454 1.73582 1.73945 1.74332 1.74553 1.75015 1.75810 1.78842 1.79916 1.81299 1.82021 1.83527 1.84692 1.86491 1.86675 1.87108 1.87443 1.88492 1.89060 1.89504 1.90982 1.91274 1.92556 1.93985 1.94537 1.95244 1.97489 1.98383 2.00283 2.00857 2.02633 2.04102 2.05590 2.05945 2.08023 2.10012 2.10464 2.11355 2.13329 2.14019 2.14301 2.17191 2.17969 2.19715 2.20274 2.20546 2.21103 2.22682 2.25057 2.27361 2.28929 2.30409 2.31167 2.32733 2.33793 2.35093 2.38443 2.38956 2.41203 2.41892 2.42755 2.43214 2.43456 2.45994 2.47215 2.48237 2.49165 2.51256 2.51795 2.52709 2.53807 2.54051 2.54431 2.55000 2.56452 2.58062 2.59269 2.60511 2.61813 2.62298 2.63308 2.64731 2.65185 2.67058 2.67237 2.69217 2.70521 2.70812 2.71494 2.72078 2.72764 2.73247 2.74656 2.75239 2.76114 2.77054 2.78286 2.78763 2.80465 2.81283 2.81560 2.82048 2.82572 2.84067 2.84376 2.86416 2.86962 2.87690 2.88936 2.90154 2.90898 2.92006 2.92376 2.94273 2.95722 2.96050 2.96746 2.98443 3.00140 3.01001 3.03445 3.04348 3.05434 3.07074 3.08266 3.11970 3.14196 3.20407 3.21720 3.24967 3.26121 3.31003 3.32177 3.35800 3.36378 3.37239 3.39870 3.41456 3.43886 3.46509 3.49328 3.52647 3.54741 3.56861 3.61602 3.63816 3.65104 3.66858 3.71374 3.75023 3.76959 3.78544 3.81022 3.81986 3.82461 3.84089 3.86251 3.87420 3.89763 3.90004 3.92306 3.93795 3.96569 3.97092 4.03056 4.05028 4.06326 4.09816 4.11974 4.12855 4.21487 4.21937 4.34870 4.46725 4.70337 4.78088 4.83672 4.89082 4.95177 4.97849 5.04495 5.09290 5.10251 5.18181 5.27582 5.33985 5.35236 5.44351 5.71393 5.84049 5.89702 23.61688 23.82287 23.85614 23.87604 23.88540 23.90972 23.91291 23.93166 23.94577 23.96192 23.97956 24.05765 24.09301 24.18146 35.52160 35.64497 35.69816 35.72982 49.92596 50.01134 50.06743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.323800 -0.083242 -0.319310 -0.167328 -0.227088 -0.288469 -0.590838 -0.165623 -0.123064 1.042177 -0.104148 0.346870 0.430719 -0.175877 -0.542068 -0.673810 -0.581868 -0.450991 -0.177859 0.129326 -0.083070 0.140005 0.146092 0.153298 0.175289 0.152805 0.148491 0.407464 0.170790 0.120618 0.138767 0.132811 0.132391 0.132184 0.131033 0.156716 0.155960 0.156711 0.377937 -0.00000 1.33418880e-01 5.64576900e-01 1.84904801e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3391 1.4350 0.4700 1.5476 -109.8760 -123.1943 -127.0518 -4.1212 3.8956 -1.2211 10.1647 -3.1536 -7.0111 -4.1212 3.8956 -1.2211 28.9473 82.3368 -8.0845 -21.5912 -4.5789 2.7139 -13.8351 16.3110 1.1358 -4.4846 -5044.0520 -3700.8010 -640.3960 -20.6156 157.4336 -249.4715 -14.1423 13.6374 18.9162 -1466.1056 -1033.9621 -796.0872 28.5165 -12.1693 17.4533 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.3987923 9.22E-9 8.772E-6 8.0879446,-3.2422462,-4.8456984,-0.7294271,3.6336849,0.2257034 C01 [X(C14H18N4O3)] 0.0471919 0.5980338 -0.1042399 -0.000001960 -0.000015108 -0.000000576 0.000009313 0.000005485 0.000008041 0.000007093 -0.000016475 0.000007989 0.000014211 -0.000045556 -0.000015504 0.000004265 0.000001033 0.000009132 0.000007155 -0.000005671 0.000007937 -0.000000993 -0.000014253 0.000000591 -0.000007857 -0.000000379 -0.000000225 0.000008774 -0.000007565 -0.000008141 -0.000002398 0.000007052 0.000007294 -0.000000379 0.000004360 0.000001564 -0.000009905 0.000000404 -0.000000557 0.000002413 0.000028693 0.000005599 -0.000022915 0.000039836 -0.000000412 0.000001584 -0.000003728 -0.000003567 0.000006079 0.000004715 0.000002503 0.000004434 -0.000000458 -0.000003110 -0.000003076 0.000006076 -0.000001090 0.000000147 -0.000008718 0.000000243 -0.000023406 0.000019484 -0.000015106 0.000000542 -0.000012362 -0.000003844 0.000001630 0.000000048 -0.000000633 0.000001366 0.000002017 0.000000722 0.000000108 0.000001451 -0.000000047 -0.000003516 0.000001820 0.000003180 0.000001403 -0.000003830 0.000000662 0.000000651 -0.000001261 0.000001795 0.000002094 -0.000000260 -0.000002682 0.000001848 0.000000722 0.000000913 -0.000001376 -0.000001283 -0.000000814 -0.000000757 0.000000696 0.000000210 -0.000000483 0.000000348 0.000001315 -0.000001977 -0.000000565 0.000001375 0.000000467 -0.000000319 -0.000000323 0.000000166 0.000001810 -0.000000228 0.000002110 0.000003640 0.000002030 0.000000846 0.000002451 -0.000000410 0.000000308 0.000004286 0.000001224 0.000001989 0.000001364 -0.000007049 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-FUENLABRADA PAULAPLA Optimization benomyl CONF27 gas EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Optimization benomyl CONF27 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Structure from the checkpoint file: "/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas/CONF27/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2168 1.3481 1.4366 1.2293 1.4158 1.3937 1.4509 1.4596 1.343 1.0228 1.3894 1.3585 1.0152 1.3119 1.3684 1.5338 1.5317 1.0971 1.0973 1.0938 1.0909 1.4029 1.3914 1.5309 1.0955 1.095 1.3875 1.3966 1.0779 1.3945 1.083 1.0934 1.0949 1.0948 1.3988 1.0835 1.0835 1.0916 1.0882 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 115.648 108.4718 123.3613 128.1612 121.8831 120.5543 117.2665 110.6817 130.2283 119.0898 118.4881 113.8204 107.8926 109.1526 109.639 109.6581 106.4012 112.7251 107.7792 107.6935 110.0952 110.4719 107.9088 106.6869 132.706 120.6069 112.5916 109.2004 109.3096 110.0199 109.5036 105.9991 106.9704 130.7659 122.2637 107.189 123.6027 129.2082 118.8058 126.4973 114.6955 117.2543 120.6907 122.0548 117.1187 121.1495 121.7318 111.3788 111.0983 111.1867 107.7278 107.7117 107.5577 121.8616 118.7403 119.3981 120.8947 119.3923 119.713 122.0865 109.9603 127.9532 110.6956 105.3362 110.6951 110.5442 108.9987 110.5432 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 21 21 20 20 20 13 13 14 14 10 10 14 14 10 10 13 13 14 14 14 28 28 28 9 9 28 28 13 13 39 39 12 12 39 39 20 20 13 13 11 11 11 22 22 22 23 23 23 9 9 9 22 22 22 23 23 23 4 4 15 15 4 4 12 12 8 8 8 26 26 26 27 27 27 6 6 10 10 10 10 29 29 12 12 30 30 15 15 34 34 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 16 16 16 16 18 18 18 18 20 20 21 21 21 10 10 10 10 13 13 13 13 14 14 14 14 9 9 9 9 9 9 14 14 14 14 12 12 12 12 13 13 13 13 13 13 20 20 9 9 9 9 9 9 9 9 9 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 17 17 17 17 17 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 19 19 19 19 3 7 36 37 38 12 15 12 15 6 7 6 7 1 5 1 5 8 24 25 8 24 25 1 4 1 4 10 16 10 16 4 7 4 7 4 6 2 3 5 24 25 5 24 25 5 24 25 17 26 27 17 26 27 17 26 27 6 16 6 16 18 29 18 29 31 32 33 31 32 33 31 32 33 19 30 19 30 19 34 19 34 18 35 18 35 16 35 16 35 0.0606 -179.9427 60.4326 179.9438 -60.5463 -0.1116 -179.9424 -179.3083 0.8609 0.09 -179.8022 179.2366 -0.6555 1.7852 -177.8169 -177.2458 3.1522 102.7277 -135.5716 -19.3875 -70.8502 50.8505 167.0346 3.6575 -176.7763 177.4366 -2.9972 -0.0363 179.9012 179.8583 -0.2042 -0.0335 179.8506 -179.9413 -0.0572 179.7909 -0.0761 -179.8759 0.1205 -63.6563 175.9634 56.8794 174.4334 54.0531 -65.0309 59.2051 -61.1752 179.7408 -179.8931 -57.3768 58.1717 -58.9541 63.5623 179.1107 57.5226 -179.961 -64.4126 0.0897 -179.8543 179.9452 0.0012 179.8212 -0.2876 0.0095 179.9008 -179.9346 -59.8331 59.9246 58.0112 178.1126 -62.1297 -58.1092 61.9922 -178.2501 -179.9472 0.0438 -0.0179 179.9731 -0.0033 179.9728 -179.8929 0.0831 0.024 -179.9822 -179.9669 0.0269 -0.014 179.9922 -179.9899 0.0163 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00131 0.00211 0.00263 0.00315 0.00320 0.00355 0.00447 0.00504 0.01001 0.01231 0.01342 0.01576 0.01634 0.01705 0.01822 0.01928 0.02024 0.02407 0.02725 0.02958 0.02977 0.03367 0.03422 0.03747 0.03834 0.03952 0.04024 0.04358 0.04566 0.04591 0.04934 0.05009 0.05625 0.07114 0.07407 0.08334 0.08376 0.08462 0.09603 0.09994 0.10872 0.10983 0.11988 0.12009 0.12043 0.12123 0.12249 0.12657 0.12836 0.13775 0.13792 0.15961 0.16393 0.17419 0.18677 0.18758 0.18964 0.19335 0.19349 0.20240 0.21853 0.22319 0.22341 0.23285 0.23474 0.23899 0.24674 0.25082 0.27207 0.27655 0.28275 0.29057 0.31264 0.31299 0.32084 0.32456 0.32577 0.32829 0.32853 0.32962 0.33090 0.33503 0.33536 0.33624 0.34043 0.34079 0.34502 0.35518 0.35651 0.35932 0.35960 0.36375 0.36870 0.37517 0.39276 0.39455 0.40575 0.40973 0.42005 0.44923 0.46059 0.46548 0.48605 0.50459 0.50796 0.51555 0.54619 0.75520 0.81251 0.84075 0.90904 Angle between quadratic step and forces= 72.90 degrees. 1 2 0.00045431 0.00000018 0.00000016 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.29938 2.54762 2.71479 2.32307 2.67550 2.63372 2.74179 2.75832 2.53794 1.93281 2.62561 2.56711 1.91843 2.47910 2.58592 2.89844 2.89444 2.07324 2.07358 2.06698 2.06155 2.65108 2.62933 2.89308 2.07021 2.06921 2.62197 2.63920 2.03698 2.63525 2.04665 2.06619 2.06899 2.06896 2.64335 2.04750 2.04743 2.06288 2.05642 2.06291 2.01844 1.89319 2.15306 2.23683 2.12726 2.10407 2.04669 1.93176 2.27291 2.07851 2.06801 1.98654 1.88308 1.90507 1.91356 1.91390 1.85705 1.96742 1.88110 1.87961 1.92152 1.92810 1.88336 1.86204 2.31616 2.10499 1.96509 1.90591 1.90781 1.92021 1.91120 1.85003 1.86699 2.28230 2.13390 1.87080 2.15727 2.25511 2.07355 2.20779 2.00181 2.04647 2.10645 2.13026 2.04411 2.11446 2.12462 1.94393 1.93903 1.94057 1.88020 1.87992 1.87724 2.12689 2.07241 2.08389 2.11001 2.08379 2.08939 2.13081 1.91917 2.23320 1.93200 1.83846 1.93199 1.92936 1.90239 1.92934 0.00106 -3.14059 1.05475 3.14061 -1.05673 -0.00195 -3.14059 -3.12952 0.01503 0.00157 -3.13814 3.12827 -0.01144 0.03116 -3.10349 -3.09352 0.05502 1.79294 -2.36617 -0.33838 -1.23657 0.88751 2.91530 0.06384 -3.08533 3.09685 -0.05231 -0.00063 3.13987 3.13912 -0.00356 -0.00058 3.13899 -3.14057 -0.00100 3.13794 -0.00133 -3.13943 0.00210 -1.11101 3.07114 0.99273 3.04444 0.94341 -1.13500 1.03332 -1.06771 3.13707 -3.13973 -1.00141 1.01529 -1.02894 1.10937 3.12607 1.00396 -3.14091 -1.12421 0.00157 -3.13905 3.14064 0.00002 3.13847 -0.00502 0.00017 3.13986 -3.14045 -1.04428 1.04588 1.01249 3.10865 -1.08437 -1.01420 1.08197 -3.11105 -3.14067 0.00076 -0.00031 3.14112 -0.00006 3.14112 -3.13972 0.00145 0.00042 -3.14128 -3.14102 0.00047 -0.00024 3.14146 -3.14142 0.00028 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 -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 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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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2.07851 2.06798 1.98657 1.88311 1.90503 1.91355 1.91390 1.85703 1.96741 1.88107 1.87959 1.92151 1.92817 1.88336 1.86205 2.31613 2.10500 1.96508 1.90590 1.90782 1.92019 1.91122 1.85005 1.86698 2.28230 2.13390 1.87079 2.15726 2.25513 2.07358 2.20773 2.00186 2.04647 2.10643 2.13029 2.04410 2.11448 2.12460 1.94392 1.93902 1.94055 1.88021 1.87993 1.87725 2.12688 2.07240 2.08390 2.11002 2.08377 2.08940 2.13084 1.91914 2.23321 1.93201 1.83848 1.93205 1.92931 1.90236 1.92934 0.00099 -3.14065 1.05557 3.14139 -1.05592 -0.00189 -3.14069 -3.13024 0.01414 0.00153 -3.13811 3.12906 -0.01059 0.03159 -3.10308 -3.09403 0.05448 1.79281 -2.36635 -0.33858 -1.23643 0.88760 2.91537 0.06396 -3.08517 3.09672 -0.05242 -0.00059 3.13994 3.13881 -0.00385 -0.00058 3.13892 -3.14026 -0.00076 3.13796 -0.00123 -3.13946 0.00209 -1.11125 3.07096 0.99252 3.04417 0.94319 -1.13525 1.03308 -1.06789 3.13686 -3.13998 -1.00170 1.01501 -1.02914 1.10913 3.12585 1.00373 -3.14118 -1.12446 0.00150 -3.13914 3.14072 0.00008 3.13860 -0.00484 0.00011 3.13985 -3.14032 -1.04415 1.04602 1.01265 3.10882 -1.08420 -1.01405 1.08212 -3.11090 -3.14073 0.00074 -0.00033 3.14113 -0.00002 3.14113 -3.13974 0.00142 0.00041 -3.14128 -3.14105 0.00044 -0.00025 3.14145 -3.14140 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000026 0.000004 0.001957 0.000454 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.220798e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1686.3659322655 39 39 39 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 -0.0362536130 0.000000 6.275850 0.000000 6.326059 2.255971 0.000000 2.299339 4.608582 4.149792 0.000000 2.286528 4.341872 5.041399 2.353089 0.000000 4.490778 4.156850 2.658712 2.215138 4.186849 0.000000 4.218944 2.224760 2.335153 2.384784 2.707360 2.412374 0.000000 3.755926 5.582365 6.818298 4.577772 2.492547 6.345585 4.619292 0.000000 2.850577 5.273992 6.337604 3.733034 1.459642 5.644319 4.019655 1.533788 0.000000 2.818389 5.724256 4.772928 1.415813 3.682153 2.244199 3.539500 5.789857 4.964761 0.000000 3.546906 6.284391 7.155809 4.540867 3.078923 6.325508 5.045039 1.531672 2.568291 5.512936 0.000000 4.169424 5.487950 4.033735 2.261260 4.592883 1.389413 3.541156 6.756962 5.993398 1.402893 6.528204 0.000000 3.615528 3.446913 2.756327 1.393703 2.876533 1.358456 1.311881 5.051627 4.330610 2.279763 5.188365 2.260328 0.000000 1.216779 5.060850 5.187206 1.450895 1.343022 3.631986 3.016622 3.411578 2.450532 2.523667 3.470597 3.657479 2.558581 0.000000 2.882646 7.082791 6.151984 2.571503 4.484445 3.566152 4.874744 6.371696 5.544021 1.391380 5.910965 2.427284 3.652668 3.163087 0.000000 5.243257 6.674421 4.946513 3.591807 5.942628 2.524511 4.863425 8.067984 7.314794 2.443637 7.724542 1.387485 3.618315 4.919421 2.852074 0.000000 5.021270 7.019117 8.004284 5.855171 4.482428 7.421790 6.096324 2.547837 3.928968 6.781546 1.530950 7.686867 6.347509 4.928229 7.182420 8.835266 0.000000 4.263054 8.026083 6.769490 3.762257 5.841617 4.111404 5.887684 7.736753 6.937773 2.380375 7.196797 2.745431 4.592280 4.538389 1.396603 2.429914 8.389092 0.000000 5.256710 7.858802 6.272476 4.158677 6.454107 3.721224 5.889674 8.482699 7.705864 2.772587 7.999818 2.373553 4.585909 5.255418 2.443276 1.394516 9.134674 1.398800 0.000000 5.579158 1.348142 1.229315 3.615437 4.007689 2.827304 1.368411 5.684155 5.218192 4.561512 6.157162 4.182768 2.303500 4.382475 5.946567 5.334943 7.035219 6.791440 6.544005 0.000000 7.691249 1.436603 2.635198 5.917209 5.777434 5.092489 3.549980 6.892494 6.667125 6.918731 7.592337 6.476674 4.653103 6.475281 8.302367 7.524545 8.190743 9.134160 8.803514 2.357524 0.000000 4.520961 6.418898 7.811390 5.586995 3.410070 7.406065 5.620092 1.097114 2.142464 6.778708 2.163153 7.797848 6.096781 4.333476 7.271315 9.103498 2.784231 8.647326 9.464761 6.645154 7.678178 0.000000 4.441906 4.832126 6.277121 4.752139 2.738291 6.216611 4.248785 1.097291 2.158911 6.053426 2.163529 6.833400 4.920502 3.831185 6.828314 8.176076 2.773433 8.161659 8.753535 5.118827 6.054838 1.757143 0.000000 3.709362 5.177774 6.489176 4.367758 2.074117 6.109169 4.260465 2.168345 1.093798 5.652959 3.504538 6.588080 4.773946 3.216647 6.310117 7.931289 4.712242 7.690671 8.399888 5.320988 6.503184 2.435891 2.500796 0.000000 2.441929 6.241178 7.107452 3.960584 2.070891 6.064181 4.774027 2.170957 1.090927 4.988269 2.804238 6.179461 4.837512 2.529323 5.299444 7.417587 4.231379 6.687229 7.615921 6.053502 7.653855 2.511385 3.068374 1.766458 0.000000 3.237083 7.126286 7.860530 4.744465 3.419504 6.719428 5.677564 2.156344 2.789459 5.549956 1.095506 6.716415 5.633512 3.538183 5.696920 7.839407 2.166167 6.970898 7.929956 6.892619 8.482814 2.509348 3.064108 3.768776 2.580503 0.000000 3.111965 5.743883 6.340773 3.718008 2.744524 5.377126 4.325108 2.157354 2.797051 4.627421 1.094980 5.561544 4.330369 2.891250 5.108037 6.733685 2.159201 6.347676 7.057184 5.439217 7.053844 3.064266 2.516737 3.808044 3.116018 1.749390 0.000000 3.160377 3.320005 4.172235 2.452801 1.022801 3.787621 1.861469 2.928383 2.166690 3.868422 3.621541 4.490061 2.429551 2.026930 4.910819 5.876581 4.847682 6.187965 6.593966 3.067516 4.755068 3.873899 2.775684 2.460668 2.996920 4.180875 3.188838 0.000000 2.294257 7.511599 6.860435 2.904035 4.305197 4.394687 5.288688 5.957294 5.127569 2.151482 5.454687 3.407208 4.197826 2.971697 1.077925 3.929979 6.762221 2.170342 3.427107 6.490345 8.814998 6.758225 6.566479 5.936658 4.698700 5.066229 4.794214 4.933631 0.000000 6.243932 6.820455 4.851227 4.414768 6.726652 2.857711 5.269012 8.861457 8.142339 3.425954 8.556659 2.157013 4.144860 5.812240 3.935068 1.083041 9.605155 3.419903 2.169409 5.475127 7.485228 9.918963 8.867994 8.706227 8.331396 8.754674 7.538072 6.529613 5.012950 0.000000 5.296230 7.696580 8.448820 6.160723 5.139167 7.667170 6.638526 3.500853 4.742429 6.900543 2.181666 7.795127 6.724185 5.340405 7.167932 8.831097 1.093379 8.270721 9.029290 7.580804 8.852152 3.788049 3.779831 5.625271 4.914660 2.509334 2.501812 5.544113 6.743735 9.604943 0.000000 5.565108 6.461323 7.560451 6.002570 4.649568 7.317309 5.838533 2.812289 4.246627 7.011087 2.179285 7.755411 6.254993 5.243304 7.590159 8.931101 1.094865 8.778087 9.381295 6.603757 7.520551 3.145988 2.590172 4.914110 4.784190 3.081404 2.523013 4.783826 7.305600 9.607480 1.767266 0.000000 5.643725 7.731176 8.890119 6.699912 5.087546 8.368768 6.915240 2.814331 4.247472 7.664046 2.180379 8.635539 7.233298 5.636333 8.009069 9.806051 1.094847 9.249906 10.067165 7.859930 8.889952 2.604183 3.130670 4.889306 4.457242 2.533164 3.077019 5.507182 7.495648 10.604097 1.767070 1.766533 0.000000 4.769705 9.065077 7.851751 4.683635 6.598929 5.193236 6.900185 8.354556 7.567935 3.362948 7.728991 3.828848 5.620658 5.263211 2.140015 3.403999 8.897745 1.083488 2.149072 7.849684 10.198456 9.201002 8.877051 8.348326 7.185148 7.368717 6.948214 7.050704 2.489942 4.308161 8.703277 9.383869 9.709125 0.000000 6.278950 8.800476 7.084203 5.240305 7.536982 4.643643 6.901183 9.545198 8.779922 3.855884 9.013344 3.360781 5.609709 6.330275 3.416139 2.145132 10.108959 2.152411 1.083451 7.467587 9.669587 10.523421 9.819766 9.475881 8.662288 8.915620 8.064378 7.670619 4.313935 2.495982 9.943599 10.360930 11.049282 2.467678 0.000000 8.070885 2.089001 2.630173 6.188530 6.256905 5.149295 3.913172 7.634488 7.224214 7.083256 8.371792 6.522499 4.882704 6.861560 8.465283 7.475765 9.086116 9.210398 8.786360 2.661477 1.091630 8.425625 6.872318 7.001922 8.153208 9.197908 7.805058 5.252281 9.041601 7.347480 9.745646 8.477502 9.790720 10.281364 9.602079 0.000000 8.197873 2.018658 3.694076 6.624620 6.123248 6.044945 4.242571 6.924724 6.807717 7.734080 7.757367 7.413404 5.454416 6.992704 9.098465 8.519697 8.252971 10.013073 9.766155 3.233544 1.088212 7.591154 6.007464 6.523330 7.842966 8.688945 7.353477 5.113834 9.525890 8.530737 8.995126 7.524874 8.848721 11.062016 10.663109 1.791540 0.000000 8.055571 2.089007 2.630938 6.187916 6.267287 5.149355 3.914242 7.296622 7.214480 7.081436 7.812098 6.521302 4.883113 6.856955 8.462990 7.474567 8.285810 9.208119 8.784523 2.662282 1.091646 8.133787 6.431983 7.184444 8.198444 8.739773 7.190477 5.264359 9.038706 7.346909 8.846692 7.550403 9.053829 10.278754 9.600226 1.777424 1.791543 0.000000 5.465046 3.909383 1.984838 3.169756 4.920853 1.015191 2.684434 7.003656 6.367956 3.241281 7.048758 2.187009 2.053531 4.537674 4.524212 2.963905 8.051900 4.921071 4.306520 2.573200 4.592311 8.064483 6.739805 6.746079 6.887715 7.538306 6.099170 4.358972 5.392246 2.922551 8.316946 7.828852 9.011481 6.002121 5.099427 4.547938 5.620223 4.548440 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2976885 0.2474169 0.1488072 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= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.39D-07 NBFU= 568 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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.398792289793 -989.398792290 1 9.853578669217e+02 -5.680232527993e+03 2.019146190129e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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. 12071 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.02% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 2.57D+02 8.23D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 6.91D+01 1.68D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 6.32D-01 8.01D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 2.89D-03 4.21D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 6.51D-06 2.22D-04. 103 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 1.05D-08 6.88D-06. 37 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 1.26D-11 5.66D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 1.59D-14 2.52D-08. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 728 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.796 -33.881 247.501 17.466 6.454 137.962 357.165 -44.061 369.033 36.585 18.250 205.452 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT28789.900S Wed Mar 16 13:00:03 2022 -19.16873 -19.11166 -19.10074 -14.39801 -14.38413 -14.33843 -14.31444 -10.32643 -10.31963 -10.31906 -10.23791 -10.23623 -10.22645 -10.20850 -10.19619 -10.18940 -10.18882 -10.18544 -10.17064 -10.16367 -10.15741 -1.11769 -1.08477 -1.05212 -1.02236 -0.95012 -0.93413 -0.92408 -0.86613 -0.79909 -0.77092 -0.76723 -0.74077 -0.73073 -0.69720 -0.65918 -0.64919 -0.63428 -0.59887 -0.59498 -0.58660 -0.55623 -0.55030 -0.54774 -0.52666 -0.50972 -0.49200 -0.48679 -0.48272 -0.47040 -0.46360 -0.45907 -0.45598 -0.44958 -0.43980 -0.43783 -0.42295 -0.42229 -0.41410 -0.39056 -0.38812 -0.37554 -0.37461 -0.37146 -0.36926 -0.35241 -0.34190 -0.33505 -0.33233 -0.32963 -0.31233 -0.30801 -0.29030 -0.27955 -0.26928 -0.25593 -0.23388 -0.04682 -0.02427 -0.00772 -0.00363 0.00524 0.01059 0.01608 0.01767 0.02208 0.02678 0.03691 0.03821 0.04283 0.04368 0.04648 0.05123 0.05227 0.05791 0.06151 0.06276 0.06822 0.07359 0.07557 0.07782 0.08053 0.08418 0.08703 0.09411 0.09957 0.10033 0.10855 0.11210 0.11648 0.12078 0.12396 0.12726 0.12830 0.13255 0.13912 0.14125 0.14461 0.14560 0.14961 0.15121 0.15388 0.15648 0.15937 0.16422 0.16606 0.17189 0.17285 0.17488 0.17728 0.18294 0.18471 0.18792 0.18982 0.19320 0.19481 0.19780 0.19922 0.20087 0.20561 0.20965 0.21131 0.21476 0.21866 0.21985 0.22342 0.22608 0.22927 0.23203 0.23412 0.24061 0.24375 0.24475 0.24544 0.25247 0.25546 0.26034 0.26275 0.26521 0.26696 0.27112 0.27431 0.27807 0.28225 0.28472 0.28679 0.29077 0.29757 0.30224 0.30775 0.30965 0.31141 0.31663 0.31707 0.32197 0.32371 0.33076 0.33359 0.34128 0.34483 0.34975 0.35111 0.35447 0.35986 0.36467 0.38030 0.38598 0.38932 0.39685 0.40347 0.40875 0.41840 0.42379 0.42799 0.43635 0.43914 0.44610 0.45063 0.45913 0.46986 0.47046 0.47318 0.48911 0.49290 0.50509 0.51240 0.51695 0.52182 0.52553 0.53129 0.53541 0.54210 0.54959 0.55514 0.56082 0.56847 0.57478 0.57646 0.57806 0.58877 0.59999 0.60343 0.60602 0.61422 0.61820 0.62644 0.63511 0.63992 0.64296 0.64384 0.65573 0.65945 0.66840 0.67075 0.67855 0.68661 0.68788 0.69620 0.69824 0.70466 0.71115 0.71387 0.71944 0.72424 0.73018 0.73429 0.73759 0.74258 0.74669 0.75299 0.75740 0.77278 0.77554 0.77920 0.78140 0.80240 0.81013 0.81591 0.83321 0.84363 0.85113 0.85685 0.86869 0.87773 0.88635 0.90201 0.90936 0.91679 0.92208 0.92402 0.94258 0.95088 0.96263 0.96736 0.97895 0.98223 0.99052 0.99917 1.00731 1.01327 1.01978 1.02300 1.02908 1.03407 1.04617 1.06246 1.06725 1.07154 1.08132 1.09013 1.09454 1.10607 1.11952 1.12264 1.12740 1.14195 1.14900 1.15351 1.16475 1.18004 1.18966 1.19224 1.19574 1.22051 1.23513 1.24096 1.25520 1.27737 1.29138 1.29879 1.31101 1.32220 1.33235 1.34852 1.35838 1.36586 1.38015 1.38915 1.39874 1.41303 1.42755 1.43392 1.45520 1.46453 1.46789 1.49455 1.50882 1.51385 1.52137 1.52876 1.54041 1.54371 1.54494 1.54737 1.55579 1.55801 1.56360 1.56732 1.57142 1.58987 1.60005 1.60302 1.61051 1.62268 1.62752 1.63778 1.64726 1.64859 1.65766 1.67491 1.68314 1.68642 1.68878 1.69205 1.70301 1.71780 1.72454 1.73582 1.73945 1.74332 1.74553 1.75015 1.75810 1.78842 1.79916 1.81299 1.82021 1.83527 1.84692 1.86491 1.86675 1.87108 1.87443 1.88492 1.89060 1.89504 1.90982 1.91274 1.92556 1.93985 1.94537 1.95244 1.97489 1.98383 2.00283 2.00857 2.02633 2.04102 2.05590 2.05945 2.08023 2.10012 2.10464 2.11355 2.13329 2.14019 2.14301 2.17191 2.17969 2.19715 2.20274 2.20546 2.21103 2.22682 2.25057 2.27361 2.28929 2.30409 2.31167 2.32733 2.33793 2.35093 2.38443 2.38956 2.41203 2.41892 2.42755 2.43214 2.43456 2.45994 2.47215 2.48237 2.49165 2.51256 2.51795 2.52709 2.53807 2.54051 2.54431 2.55000 2.56452 2.58062 2.59269 2.60511 2.61813 2.62298 2.63308 2.64731 2.65185 2.67058 2.67237 2.69217 2.70521 2.70812 2.71494 2.72078 2.72764 2.73247 2.74656 2.75239 2.76114 2.77054 2.78286 2.78763 2.80465 2.81283 2.81560 2.82048 2.82572 2.84067 2.84376 2.86416 2.86962 2.87690 2.88936 2.90154 2.90898 2.92006 2.92376 2.94273 2.95722 2.96050 2.96746 2.98443 3.00140 3.01001 3.03445 3.04348 3.05434 3.07074 3.08266 3.11970 3.14196 3.20407 3.21720 3.24967 3.26121 3.31003 3.32177 3.35800 3.36378 3.37239 3.39870 3.41456 3.43886 3.46509 3.49328 3.52647 3.54741 3.56861 3.61602 3.63816 3.65104 3.66858 3.71374 3.75023 3.76959 3.78544 3.81022 3.81986 3.82461 3.84089 3.86251 3.87420 3.89763 3.90004 3.92306 3.93795 3.96569 3.97092 4.03056 4.05028 4.06326 4.09816 4.11974 4.12855 4.21487 4.21937 4.34870 4.46725 4.70337 4.78088 4.83672 4.89082 4.95177 4.97849 5.04495 5.09290 5.10251 5.18181 5.27582 5.33985 5.35236 5.44351 5.71393 5.84049 5.89702 23.61688 23.82287 23.85614 23.87604 23.88540 23.90972 23.91291 23.93166 23.94577 23.96192 23.97956 24.05765 24.09301 24.18146 35.52160 35.64497 35.69816 35.72982 49.92596 50.01134 50.06743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.323800 -0.083242 -0.319311 -0.167327 -0.227088 -0.288469 -0.590838 -0.165623 -0.123064 1.042177 -0.104148 0.346870 0.430720 -0.175877 -0.542068 -0.673811 -0.581868 -0.450990 -0.177859 0.129325 -0.083070 0.140005 0.146092 0.153298 0.175289 0.152805 0.148491 0.407464 0.170790 0.120618 0.138767 0.132811 0.132391 0.132184 0.131033 0.156716 0.155960 0.156711 0.377937 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O O N N N N C C C C C C C C C C C C C C -0.323800 -0.083242 -0.319311 -0.167327 0.180376 0.089468 -0.590838 0.120473 0.205523 1.042177 0.197148 0.346870 0.430720 -0.175877 -0.371277 -0.553193 -0.177900 -0.318806 -0.046826 0.129325 0.386318 -0.00000 1.33413046e-01 5.64573496e-01 1.84903265e-01 2.58796202e+02 -3.38811725e+01 2.47500631e+02 1.74661835e+01 6.45433646e+00 1.37961952e+02 -1.9962 -0.9414 -0.0009 -0.0008 -0.0004 2.8825 13.9803 28.6897 52.0653 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.9488 28.6860 52.0649 62.2682 74.3367 79.3223 92.1000 92.8445 127.5213 133.1471 158.7123 173.1918 219.1853 240.2917 252.4960 259.0311 270.3327 292.0027 314.1581 346.7714 351.7551 389.7881 408.1242 416.3217 432.1912 529.9769 556.2494 574.7298 634.0531 652.7473 667.9484 707.9194 736.3014 743.0551 751.7061 756.9846 760.4184 767.2101 778.1695 804.1893 805.7448 840.7753 866.4325 876.2085 894.0146 942.8901 952.0696 963.9187 991.2159 991.5082 998.0349 1036.4224 1046.2662 1070.0653 1106.5647 1130.1197 1135.1742 1158.5574 1175.0345 1175.6930 1188.2387 1209.0641 1215.7173 1238.5928 1269.0454 1270.9292 1291.8220 1298.9150 1329.6279 1339.2507 1352.3771 1358.4013 1397.5568 1400.3042 1409.5404 1414.7630 1416.4229 1474.8193 1484.1371 1484.3069 1493.4657 1494.7933 1498.8802 1499.0908 1501.5577 1508.1646 1511.1599 1612.6407 1638.1510 1645.8517 1664.5159 1686.2642 1779.2933 3001.6998 3014.2042 3023.0824 3029.4621 3040.7424 3043.2254 3053.6766 3079.4149 3083.6267 3105.5114 3111.2717 3147.7836 3172.5367 3185.4680 3196.3286 3253.8438 3357.0560 3535.3960 3.9681 4.5189 4.8243 6.2872 5.2054 1.6444 4.9519 3.9806 2.9537 2.8993 1.4530 3.6333 5.5105 3.8481 1.2773 2.7297 6.1980 4.5369 5.4607 4.0389 4.5376 4.1353 5.8633 6.8268 3.3014 2.5121 6.5286 4.0385 6.4102 6.5858 1.1270 3.3565 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.3987923 7.702E-9 8.761E-6 0.3181938 0.338132 -989.0606602 -989.0597161 -989.1314881 8.0879335,-3.242253,-4.8456805,-0.7293899,3.6336839,0.2257078 C01 [X(C14H18N4O3)] 0.0471964 0.5980286 -0.1042388 -0.8641381 -0.077762 -0.0450433 -0.220379 -1.2096898 0.0281364 -0.0758312 0.0464803 -0.3790197 -1.6440067 -0.9701882 -0.2506091 -0.6428039 -1.0996916 -0.0916928 -0.2658997 -0.1552048 -0.3464798 -0.7881843 0.2424618 -0.1278267 -0.1269669 -1.3707305 0.0488186 -0.0913326 0.1780496 -0.4000018 -1.1161707 0.3101582 -0.2250241 0.1524855 -1.538885 0.1126431 -0.26759 0.2290133 -0.1556042 -1.3516865 0.2829537 -0.0991302 0.2058679 -0.7151778 0.0190856 -0.2636348 0.0333189 -0.4629925 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AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benomyl CONF27 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1686.3659322655 39 39 39 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 -0.0362536130 0.000000 6.275850 0.000000 6.326059 2.255971 0.000000 2.299339 4.608582 4.149792 0.000000 2.286528 4.341872 5.041399 2.353089 0.000000 4.490778 4.156850 2.658712 2.215138 4.186849 0.000000 4.218944 2.224760 2.335153 2.384784 2.707360 2.412374 0.000000 3.755926 5.582365 6.818298 4.577772 2.492547 6.345585 4.619292 0.000000 2.850577 5.273992 6.337604 3.733034 1.459642 5.644319 4.019655 1.533788 0.000000 2.818389 5.724256 4.772928 1.415813 3.682153 2.244199 3.539500 5.789857 4.964761 0.000000 3.546906 6.284391 7.155809 4.540867 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1.091646 8.133787 6.431983 7.184444 8.198444 8.739773 7.190477 5.264359 9.038706 7.346909 8.846692 7.550403 9.053829 10.278754 9.600226 1.777424 1.791543 0.000000 5.465046 3.909383 1.984838 3.169756 4.920853 1.015191 2.684434 7.003656 6.367956 3.241281 7.048758 2.187009 2.053531 4.537674 4.524212 2.963905 8.051900 4.921071 4.306520 2.573200 4.592311 8.064483 6.739805 6.746079 6.887715 7.538306 6.099170 4.358972 5.392246 2.922551 8.316946 7.828852 9.011481 6.002121 5.099427 4.547938 5.620223 4.548440 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2976885 0.2474169 0.1488072 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= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.39D-07 NBFU= 568 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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.398792289748 -989.398792289687 0.000000000060 -989.398792290 2 9.853578679830e+02 -5.680232535609e+03 2.019146196684e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.323800 -0.083242 -0.319310 -0.167328 -0.227088 -0.288469 -0.590838 -0.165623 -0.123064 1.042177 -0.104148 0.346870 0.430719 -0.175877 -0.542068 -0.673811 -0.581868 -0.450991 -0.177859 0.129326 -0.083070 0.140005 0.146092 0.153298 0.175289 0.152805 0.148491 0.407464 0.170790 0.120618 0.138767 0.132811 0.132391 0.132184 0.131033 0.156716 0.155960 0.156711 0.377937 -0.00000 0.3391 1.4350 0.4700 1.5476 -109.8760 -123.1943 -127.0518 -4.1212 3.8956 -1.2211 10.1647 -3.1536 -7.0111 -4.1212 3.8956 -1.2211 28.9472 82.3367 -8.0845 -21.5912 -4.5789 2.7139 -13.8351 16.3110 1.1358 -4.4846 -5044.0524 -3700.8011 -640.3960 -20.6157 157.4336 -249.4716 -14.1423 13.6374 18.9162 -1466.1056 -1033.9621 -796.0872 28.5165 -12.1693 17.4533 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA PAULAPLA 16-Mar-2022 0 Wavefunction benomyl CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.3987923 RMSD=7.813e-09 Dipole=0.0471936,0.5980321,-0.1042395 Quadrupole=8.0879413,-3.2422503,-4.845691,-0.7294142,3.6336851,0.2257049 PG=C01 [X(C14H18N4O3)] 0 -0.3192298477 -2.5510625369 0.5832614176 0 2.4238459197 3.0924936389 0.6932893212 0 0.3414425887 3.7214633128 0.0954594827 0 -0.6742939489 -0.2968022414 0.3018405916 0 1.4253316202 -1.1240390412 0.9683826201 0 -1.422966078 1.7444907169 -0.1217749199 0 0.8949465957 1.4884421615 0.4956954609 0 3.4013386407 -2.3716626079 0.1014216033 0 2.4207921869 -2.1509600796 1.260008548 0 -2.0444245499 -0.410254727 -0.0363850697 0 2.7409271466 -2.8990780421 -1.1759616888 0 -2.5031731196 0.8890226556 -0.3000854598 0 -0.3141212044 1.0481411735 0.2401131641 0 0.1635866219 -1.4351260792 0.6293645523 0 -2.9059693619 -1.498662995 -0.1314968795 0 -3.8164138555 1.1514309695 -0.6629275353 0 3.7445748531 -3.1115252497 -2.3123438275 0 -4.2284227296 -1.2375280061 -0.4967713856 0 -4.6796184497 0.060371245 -0.7585367886 0 1.1342083828 2.8322975002 0.3989770644 0 2.8093411419 4.4749708282 0.630221592 0 4.1684249568 -3.0795533198 0.4392502319 0 3.9219773358 -1.4300588665 -0.1139058377 0 2.9637527262 -1.8441756647 2.1586026893 0 1.8871435569 -3.0743921275 1.4893844249 0 2.2230911529 -3.838243274 -0.9524726192 0 1.965761171 -2.196594107 -1.499404472 0 1.6937957475 -0.1382419242 0.9209078482 0 -2.5545344081 -2.4977167756 0.0692719188 0 -4.1513844177 2.1619403378 -0.8620336511 0 3.2524867223 -3.486679891 -3.2137787742 0 4.2489002428 -2.175314972 -2.5729109725 0 4.5162632692 -3.8345290516 -2.0287016827 0 -4.9199501203 -2.0676200658 -0.5785229994 0 -5.7132722873 0.223141352 -1.039485388 0 2.2277239943 5.0702667299 1.3366207867 0 3.8647525541 4.4918294946 0.894847824 0 2.6602883318 4.8715221629 -0.3758702184 0 -1.36163651 2.7528434985 -0.2221557128 Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=9,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6/2 8/6=1,10=2,108=10/1 9/41=10,42=1,48=1,70=2/14 6/7=2,8=2,9=2,10=2/1 99/5=1,9=1/99 Electronic spectrum benomyl CONF27 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1686.3659322655 39 39 39 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 -0.0362536130 0.000000 6.275850 0.000000 6.326059 2.255971 0.000000 2.299339 4.608582 4.149792 0.000000 2.286528 4.341872 5.041399 2.353089 0.000000 4.490778 4.156850 2.658712 2.215138 4.186849 0.000000 4.218944 2.224760 2.335153 2.384784 2.707360 2.412374 0.000000 3.755926 5.582365 6.818298 4.577772 2.492547 6.345585 4.619292 0.000000 2.850577 5.273992 6.337604 3.733034 1.459642 5.644319 4.019655 1.533788 0.000000 2.818389 5.724256 4.772928 1.415813 3.682153 2.244199 3.539500 5.789857 4.964761 0.000000 3.546906 6.284391 7.155809 4.540867 3.078923 6.325508 5.045039 1.531672 2.568291 5.512936 0.000000 4.169424 5.487950 4.033735 2.261260 4.592883 1.389413 3.541156 6.756962 5.993398 1.402893 6.528204 0.000000 3.615528 3.446913 2.756327 1.393703 2.876533 1.358456 1.311881 5.051627 4.330610 2.279763 5.188365 2.260328 0.000000 1.216779 5.060850 5.187206 1.450895 1.343022 3.631986 3.016622 3.411578 2.450532 2.523667 3.470597 3.657479 2.558581 0.000000 2.882646 7.082791 6.151984 2.571503 4.484445 3.566152 4.874744 6.371696 5.544021 1.391380 5.910965 2.427284 3.652668 3.163087 0.000000 5.243257 6.674421 4.946513 3.591807 5.942628 2.524511 4.863425 8.067984 7.314794 2.443637 7.724542 1.387485 3.618315 4.919421 2.852074 0.000000 5.021270 7.019117 8.004284 5.855171 4.482428 7.421790 6.096324 2.547837 3.928968 6.781546 1.530950 7.686867 6.347509 4.928229 7.182420 8.835266 0.000000 4.263054 8.026083 6.769490 3.762257 5.841617 4.111404 5.887684 7.736753 6.937773 2.380375 7.196797 2.745431 4.592280 4.538389 1.396603 2.429914 8.389092 0.000000 5.256710 7.858802 6.272476 4.158677 6.454107 3.721224 5.889674 8.482699 7.705864 2.772587 7.999818 2.373553 4.585909 5.255418 2.443276 1.394516 9.134674 1.398800 0.000000 5.579158 1.348142 1.229315 3.615437 4.007689 2.827304 1.368411 5.684155 5.218192 4.561512 6.157162 4.182768 2.303500 4.382475 5.946567 5.334943 7.035219 6.791440 6.544005 0.000000 7.691249 1.436603 2.635198 5.917209 5.777434 5.092489 3.549980 6.892494 6.667125 6.918731 7.592337 6.476674 4.653103 6.475281 8.302367 7.524545 8.190743 9.134160 8.803514 2.357524 0.000000 4.520961 6.418898 7.811390 5.586995 3.410070 7.406065 5.620092 1.097114 2.142464 6.778708 2.163153 7.797848 6.096781 4.333476 7.271315 9.103498 2.784231 8.647326 9.464761 6.645154 7.678178 0.000000 4.441906 4.832126 6.277121 4.752139 2.738291 6.216611 4.248785 1.097291 2.158911 6.053426 2.163529 6.833400 4.920502 3.831185 6.828314 8.176076 2.773433 8.161659 8.753535 5.118827 6.054838 1.757143 0.000000 3.709362 5.177774 6.489176 4.367758 2.074117 6.109169 4.260465 2.168345 1.093798 5.652959 3.504538 6.588080 4.773946 3.216647 6.310117 7.931289 4.712242 7.690671 8.399888 5.320988 6.503184 2.435891 2.500796 0.000000 2.441929 6.241178 7.107452 3.960584 2.070891 6.064181 4.774027 2.170957 1.090927 4.988269 2.804238 6.179461 4.837512 2.529323 5.299444 7.417587 4.231379 6.687229 7.615921 6.053502 7.653855 2.511385 3.068374 1.766458 0.000000 3.237083 7.126286 7.860530 4.744465 3.419504 6.719428 5.677564 2.156344 2.789459 5.549956 1.095506 6.716415 5.633512 3.538183 5.696920 7.839407 2.166167 6.970898 7.929956 6.892619 8.482814 2.509348 3.064108 3.768776 2.580503 0.000000 3.111965 5.743883 6.340773 3.718008 2.744524 5.377126 4.325108 2.157354 2.797051 4.627421 1.094980 5.561544 4.330369 2.891250 5.108037 6.733685 2.159201 6.347676 7.057184 5.439217 7.053844 3.064266 2.516737 3.808044 3.116018 1.749390 0.000000 3.160377 3.320005 4.172235 2.452801 1.022801 3.787621 1.861469 2.928383 2.166690 3.868422 3.621541 4.490061 2.429551 2.026930 4.910819 5.876581 4.847682 6.187965 6.593966 3.067516 4.755068 3.873899 2.775684 2.460668 2.996920 4.180875 3.188838 0.000000 2.294257 7.511599 6.860435 2.904035 4.305197 4.394687 5.288688 5.957294 5.127569 2.151482 5.454687 3.407208 4.197826 2.971697 1.077925 3.929979 6.762221 2.170342 3.427107 6.490345 8.814998 6.758225 6.566479 5.936658 4.698700 5.066229 4.794214 4.933631 0.000000 6.243932 6.820455 4.851227 4.414768 6.726652 2.857711 5.269012 8.861457 8.142339 3.425954 8.556659 2.157013 4.144860 5.812240 3.935068 1.083041 9.605155 3.419903 2.169409 5.475127 7.485228 9.918963 8.867994 8.706227 8.331396 8.754674 7.538072 6.529613 5.012950 0.000000 5.296230 7.696580 8.448820 6.160723 5.139167 7.667170 6.638526 3.500853 4.742429 6.900543 2.181666 7.795127 6.724185 5.340405 7.167932 8.831097 1.093379 8.270721 9.029290 7.580804 8.852152 3.788049 3.779831 5.625271 4.914660 2.509334 2.501812 5.544113 6.743735 9.604943 0.000000 5.565108 6.461323 7.560451 6.002570 4.649568 7.317309 5.838533 2.812289 4.246627 7.011087 2.179285 7.755411 6.254993 5.243304 7.590159 8.931101 1.094865 8.778087 9.381295 6.603757 7.520551 3.145988 2.590172 4.914110 4.784190 3.081404 2.523013 4.783826 7.305600 9.607480 1.767266 0.000000 5.643725 7.731176 8.890119 6.699912 5.087546 8.368768 6.915240 2.814331 4.247472 7.664046 2.180379 8.635539 7.233298 5.636333 8.009069 9.806051 1.094847 9.249906 10.067165 7.859930 8.889952 2.604183 3.130670 4.889306 4.457242 2.533164 3.077019 5.507182 7.495648 10.604097 1.767070 1.766533 0.000000 4.769705 9.065077 7.851751 4.683635 6.598929 5.193236 6.900185 8.354556 7.567935 3.362948 7.728991 3.828848 5.620658 5.263211 2.140015 3.403999 8.897745 1.083488 2.149072 7.849684 10.198456 9.201002 8.877051 8.348326 7.185148 7.368717 6.948214 7.050704 2.489942 4.308161 8.703277 9.383869 9.709125 0.000000 6.278950 8.800476 7.084203 5.240305 7.536982 4.643643 6.901183 9.545198 8.779922 3.855884 9.013344 3.360781 5.609709 6.330275 3.416139 2.145132 10.108959 2.152411 1.083451 7.467587 9.669587 10.523421 9.819766 9.475881 8.662288 8.915620 8.064378 7.670619 4.313935 2.495982 9.943599 10.360930 11.049282 2.467678 0.000000 8.070885 2.089001 2.630173 6.188530 6.256905 5.149295 3.913172 7.634488 7.224214 7.083256 8.371792 6.522499 4.882704 6.861560 8.465283 7.475765 9.086116 9.210398 8.786360 2.661477 1.091630 8.425625 6.872318 7.001922 8.153208 9.197908 7.805058 5.252281 9.041601 7.347480 9.745646 8.477502 9.790720 10.281364 9.602079 0.000000 8.197873 2.018658 3.694076 6.624620 6.123248 6.044945 4.242571 6.924724 6.807717 7.734080 7.757367 7.413404 5.454416 6.992704 9.098465 8.519697 8.252971 10.013073 9.766155 3.233544 1.088212 7.591154 6.007464 6.523330 7.842966 8.688945 7.353477 5.113834 9.525890 8.530737 8.995126 7.524874 8.848721 11.062016 10.663109 1.791540 0.000000 8.055571 2.089007 2.630938 6.187916 6.267287 5.149355 3.914242 7.296622 7.214480 7.081436 7.812098 6.521302 4.883113 6.856955 8.462990 7.474567 8.285810 9.208119 8.784523 2.662282 1.091646 8.133787 6.431983 7.184444 8.198444 8.739773 7.190477 5.264359 9.038706 7.346909 8.846692 7.550403 9.053829 10.278754 9.600226 1.777424 1.791543 0.000000 5.465046 3.909383 1.984838 3.169756 4.920853 1.015191 2.684434 7.003656 6.367956 3.241281 7.048758 2.187009 2.053531 4.537674 4.524212 2.963905 8.051900 4.921071 4.306520 2.573200 4.592311 8.064483 6.739805 6.746079 6.887715 7.538306 6.099170 4.358972 5.392246 2.922551 8.316946 7.828852 9.011481 6.002121 5.099427 4.547938 5.620223 4.548440 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2976885 0.2474169 0.1488072 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= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.39D-07 NBFU= 568 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= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.398792289749 -989.398792289634 0.000000000116 -989.398792290 2 9.853578679830e+02 -5.680232535609e+03 2.019146196684e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 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 4.5713 271.22 0.3719 0.000 76 79 -0.13825 77 78 0.67548 -989.230799593 2 Singlet-A 4.9462 250.67 0.0300 0.000 76 78 0.42215 77 78 -0.11515 77 79 0.53138 3 Singlet-A 5.1109 242.59 0.0041 0.000 74 78 0.65803 74 80 -0.14647 4 Singlet-A 5.1743 239.61 0.1018 0.000 74 78 0.15055 75 78 -0.17948 76 78 0.48906 76 80 -0.15789 77 79 -0.31462 77 80 -0.26094 5 Singlet-A 5.4454 227.68 0.0416 0.000 75 78 0.61659 76 80 -0.10123 77 80 -0.30007 6 Singlet-A 5.5283 224.27 0.0002 0.000 77 81 0.68857 7 Singlet-A 5.6024 221.31 0.2607 0.000 75 78 0.18648 76 78 0.16096 76 79 -0.40949 77 79 -0.25145 77 80 0.41951 8 Singlet-A 5.6937 217.76 0.0001 0.000 73 78 0.63840 73 79 -0.24839 73 90 0.10711 9 Singlet-A 5.8723 211.13 0.0074 0.000 77 82 0.66897 77 83 0.10291 77 84 -0.13090 77 85 -0.11719 10 Singlet-A 5.9937 206.86 0.1749 0.000 72 78 0.10783 75 78 0.13636 75 79 -0.34759 76 78 0.11610 76 79 0.47445 77 80 0.27045 PT14326.500S Wed Mar 16 13:30:44 2022 -19.16873 -19.11166 -19.10074 -14.39801 -14.38413 -14.33843 -14.31444 -10.32643 -10.31963 -10.31906 -10.23791 -10.23623 -10.22645 -10.20850 -10.19618 -10.18940 -10.18882 -10.18544 -10.17064 -10.16367 -10.15741 -1.11769 -1.08477 -1.05212 -1.02236 -0.95012 -0.93413 -0.92408 -0.86613 -0.79909 -0.77092 -0.76723 -0.74077 -0.73073 -0.69720 -0.65918 -0.64919 -0.63428 -0.59887 -0.59498 -0.58660 -0.55623 -0.55030 -0.54774 -0.52666 -0.50972 -0.49200 -0.48679 -0.48272 -0.47040 -0.46360 -0.45907 -0.45598 -0.44958 -0.43980 -0.43783 -0.42295 -0.42229 -0.41410 -0.39056 -0.38812 -0.37554 -0.37461 -0.37146 -0.36926 -0.35241 -0.34190 -0.33505 -0.33233 -0.32963 -0.31233 -0.30801 -0.29030 -0.27955 -0.26928 -0.25593 -0.23388 -0.04682 -0.02427 -0.00772 -0.00363 0.00524 0.01059 0.01608 0.01767 0.02208 0.02678 0.03691 0.03821 0.04283 0.04368 0.04648 0.05123 0.05227 0.05791 0.06151 0.06276 0.06822 0.07359 0.07557 0.07782 0.08053 0.08418 0.08703 0.09411 0.09957 0.10033 0.10855 0.11210 0.11648 0.12078 0.12396 0.12726 0.12830 0.13255 0.13912 0.14125 0.14461 0.14560 0.14961 0.15121 0.15388 0.15648 0.15937 0.16422 0.16606 0.17189 0.17285 0.17488 0.17728 0.18294 0.18471 0.18792 0.18982 0.19320 0.19481 0.19780 0.19922 0.20087 0.20561 0.20965 0.21131 0.21476 0.21866 0.21985 0.22342 0.22608 0.22927 0.23203 0.23412 0.24061 0.24375 0.24475 0.24544 0.25247 0.25546 0.26034 0.26275 0.26521 0.26696 0.27112 0.27431 0.27807 0.28225 0.28472 0.28679 0.29077 0.29757 0.30224 0.30775 0.30965 0.31141 0.31663 0.31707 0.32197 0.32371 0.33076 0.33359 0.34128 0.34483 0.34975 0.35111 0.35447 0.35986 0.36467 0.38030 0.38598 0.38932 0.39685 0.40347 0.40875 0.41840 0.42379 0.42799 0.43635 0.43914 0.44610 0.45063 0.45913 0.46986 0.47046 0.47318 0.48911 0.49290 0.50509 0.51240 0.51695 0.52182 0.52553 0.53129 0.53541 0.54210 0.54959 0.55514 0.56082 0.56847 0.57478 0.57646 0.57806 0.58877 0.59999 0.60343 0.60602 0.61422 0.61820 0.62644 0.63511 0.63992 0.64296 0.64384 0.65573 0.65945 0.66840 0.67075 0.67855 0.68661 0.68788 0.69620 0.69824 0.70466 0.71115 0.71387 0.71944 0.72424 0.73018 0.73429 0.73759 0.74258 0.74669 0.75299 0.75740 0.77278 0.77554 0.77920 0.78140 0.80240 0.81013 0.81591 0.83321 0.84363 0.85113 0.85685 0.86869 0.87773 0.88635 0.90201 0.90936 0.91679 0.92208 0.92402 0.94258 0.95088 0.96263 0.96736 0.97895 0.98223 0.99052 0.99917 1.00731 1.01327 1.01978 1.02300 1.02908 1.03407 1.04617 1.06246 1.06725 1.07154 1.08132 1.09013 1.09454 1.10607 1.11952 1.12264 1.12740 1.14195 1.14900 1.15351 1.16475 1.18004 1.18966 1.19224 1.19574 1.22051 1.23513 1.24096 1.25520 1.27737 1.29138 1.29879 1.31101 1.32220 1.33235 1.34852 1.35838 1.36586 1.38015 1.38915 1.39874 1.41303 1.42755 1.43392 1.45520 1.46453 1.46789 1.49455 1.50882 1.51385 1.52137 1.52876 1.54041 1.54371 1.54494 1.54737 1.55579 1.55801 1.56360 1.56732 1.57142 1.58987 1.60005 1.60302 1.61051 1.62268 1.62752 1.63778 1.64726 1.64859 1.65766 1.67491 1.68314 1.68642 1.68878 1.69205 1.70301 1.71780 1.72454 1.73582 1.73945 1.74332 1.74553 1.75015 1.75810 1.78842 1.79916 1.81299 1.82021 1.83527 1.84692 1.86491 1.86675 1.87108 1.87443 1.88492 1.89060 1.89504 1.90982 1.91274 1.92556 1.93985 1.94537 1.95244 1.97489 1.98383 2.00283 2.00857 2.02633 2.04102 2.05590 2.05945 2.08023 2.10012 2.10464 2.11355 2.13329 2.14019 2.14301 2.17191 2.17969 2.19715 2.20274 2.20546 2.21103 2.22682 2.25057 2.27361 2.28929 2.30409 2.31167 2.32733 2.33793 2.35093 2.38443 2.38956 2.41203 2.41892 2.42755 2.43214 2.43456 2.45994 2.47215 2.48237 2.49165 2.51256 2.51795 2.52709 2.53807 2.54051 2.54431 2.55000 2.56452 2.58062 2.59269 2.60511 2.61813 2.62298 2.63308 2.64731 2.65185 2.67058 2.67237 2.69217 2.70521 2.70812 2.71494 2.72078 2.72764 2.73247 2.74656 2.75239 2.76114 2.77054 2.78286 2.78763 2.80465 2.81283 2.81560 2.82048 2.82572 2.84067 2.84376 2.86416 2.86962 2.87690 2.88936 2.90154 2.90898 2.92006 2.92376 2.94273 2.95722 2.96050 2.96746 2.98443 3.00140 3.01001 3.03445 3.04348 3.05434 3.07074 3.08266 3.11970 3.14196 3.20407 3.21720 3.24967 3.26121 3.31003 3.32177 3.35800 3.36378 3.37239 3.39870 3.41456 3.43886 3.46509 3.49328 3.52647 3.54741 3.56861 3.61602 3.63816 3.65104 3.66858 3.71374 3.75023 3.76959 3.78544 3.81022 3.81986 3.82461 3.84089 3.86251 3.87420 3.89763 3.90004 3.92306 3.93795 3.96569 3.97092 4.03056 4.05028 4.06326 4.09816 4.11974 4.12855 4.21487 4.21937 4.34870 4.46725 4.70337 4.78088 4.83672 4.89082 4.95177 4.97849 5.04495 5.09290 5.10251 5.18181 5.27582 5.33985 5.35236 5.44351 5.71393 5.84049 5.89702 23.61688 23.82287 23.85614 23.87604 23.88540 23.90972 23.91291 23.93166 23.94577 23.96192 23.97956 24.05765 24.09301 24.18146 35.52160 35.64497 35.69816 35.72982 49.92596 50.01134 50.06743 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.323800 -0.083242 -0.319310 -0.167328 -0.227088 -0.288469 -0.590838 -0.165623 -0.123064 1.042177 -0.104148 0.346870 0.430719 -0.175877 -0.542068 -0.673811 -0.581868 -0.450991 -0.177859 0.129326 -0.083070 0.140005 0.146092 0.153298 0.175289 0.152805 0.148491 0.407464 0.170790 0.120618 0.138767 0.132811 0.132391 0.132184 0.131033 0.156716 0.155960 0.156711 0.377937 -0.00000 0.3391 1.4350 0.4700 1.5476 -109.8760 -123.1943 -127.0518 -4.1212 3.8956 -1.2211 10.1647 -3.1536 -7.0111 -4.1212 3.8956 -1.2211 28.9472 82.3367 -8.0845 -21.5912 -4.5789 2.7139 -13.8351 16.3110 1.1358 -4.4846 -5044.0524 -3700.8011 -640.3960 -20.6157 157.4336 -249.4716 -14.1423 13.6374 18.9162 -1466.1056 -1033.9621 -796.0872 28.5165 -12.1693 17.4533 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA PAULAPLA 16-Mar-2022 0 Electronic spectrum benomyl CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.3987923 RMSD=7.819e-09 PG=C01 [X(C14H18N4O3)] 0 -0.3192298477 -2.5510625369 0.5832614176 0 2.4238459197 3.0924936389 0.6932893212 0 0.3414425887 3.7214633128 0.0954594827 0 -0.6742939489 -0.2968022414 0.3018405916 0 1.4253316202 -1.1240390412 0.9683826201 0 -1.422966078 1.7444907169 -0.1217749199 0 0.8949465957 1.4884421615 0.4956954609 0 3.4013386407 -2.3716626079 0.1014216033 0 2.4207921869 -2.1509600796 1.260008548 0 -2.0444245499 -0.410254727 -0.0363850697 0 2.7409271466 -2.8990780421 -1.1759616888 0 -2.5031731196 0.8890226556 -0.3000854598 0 -0.3141212044 1.0481411735 0.2401131641 0 0.1635866219 -1.4351260792 0.6293645523 0 -2.9059693619 -1.498662995 -0.1314968795 0 -3.8164138555 1.1514309695 -0.6629275353 0 3.7445748531 -3.1115252497 -2.3123438275 0 -4.2284227296 -1.2375280061 -0.4967713856 0 -4.6796184497 0.060371245 -0.7585367886 0 1.1342083828 2.8322975002 0.3989770644 0 2.8093411419 4.4749708282 0.630221592 0 4.1684249568 -3.0795533198 0.4392502319 0 3.9219773358 -1.4300588665 -0.1139058377 0 2.9637527262 -1.8441756647 2.1586026893 0 1.8871435569 -3.0743921275 1.4893844249 0 2.2230911529 -3.838243274 -0.9524726192 0 1.965761171 -2.196594107 -1.499404472 0 1.6937957475 -0.1382419242 0.9209078482 0 -2.5545344081 -2.4977167756 0.0692719188 0 -4.1513844177 2.1619403378 -0.8620336511 0 3.2524867223 -3.486679891 -3.2137787742 0 4.2489002428 -2.175314972 -2.5729109725 0 4.5162632692 -3.8345290516 -2.0287016827 0 -4.9199501203 -2.0676200658 -0.5785229994 0 -5.7132722873 0.223141352 -1.039485388 0 2.2277239943 5.0702667299 1.3366207867 0 3.8647525541 4.4918294946 0.894847824 0 2.6602883318 4.8715221629 -0.3758702184 0 -1.36163651 2.7528434985 -0.2221557128 Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(3df,2p) SP #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=216,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benomyl CONF27 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 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 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 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 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 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 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1107 A 981 A 981 1416 1107 77 77 1686.3659322655 39 39 39 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 -0.0362536130 0.000000 6.275850 0.000000 6.326059 2.255971 0.000000 2.299339 4.608582 4.149792 0.000000 2.286528 4.341872 5.041399 2.353089 0.000000 4.490778 4.156850 2.658712 2.215138 4.186849 0.000000 4.218944 2.224760 2.335153 2.384784 2.707360 2.412374 0.000000 3.755926 5.582365 6.818298 4.577772 2.492547 6.345585 4.619292 0.000000 2.850577 5.273992 6.337604 3.733034 1.459642 5.644319 4.019655 1.533788 0.000000 2.818389 5.724256 4.772928 1.415813 3.682153 2.244199 3.539500 5.789857 4.964761 0.000000 3.546906 6.284391 7.155809 4.540867 3.078923 6.325508 5.045039 1.531672 2.568291 5.512936 0.000000 4.169424 5.487950 4.033735 2.261260 4.592883 1.389413 3.541156 6.756962 5.993398 1.402893 6.528204 0.000000 3.615528 3.446913 2.756327 1.393703 2.876533 1.358456 1.311881 5.051627 4.330610 2.279763 5.188365 2.260328 0.000000 1.216779 5.060850 5.187206 1.450895 1.343022 3.631986 3.016622 3.411578 2.450532 2.523667 3.470597 3.657479 2.558581 0.000000 2.882646 7.082791 6.151984 2.571503 4.484445 3.566152 4.874744 6.371696 5.544021 1.391380 5.910965 2.427284 3.652668 3.163087 0.000000 5.243257 6.674421 4.946513 3.591807 5.942628 2.524511 4.863425 8.067984 7.314794 2.443637 7.724542 1.387485 3.618315 4.919421 2.852074 0.000000 5.021270 7.019117 8.004284 5.855171 4.482428 7.421790 6.096324 2.547837 3.928968 6.781546 1.530950 7.686867 6.347509 4.928229 7.182420 8.835266 0.000000 4.263054 8.026083 6.769490 3.762257 5.841617 4.111404 5.887684 7.736753 6.937773 2.380375 7.196797 2.745431 4.592280 4.538389 1.396603 2.429914 8.389092 0.000000 5.256710 7.858802 6.272476 4.158677 6.454107 3.721224 5.889674 8.482699 7.705864 2.772587 7.999818 2.373553 4.585909 5.255418 2.443276 1.394516 9.134674 1.398800 0.000000 5.579158 1.348142 1.229315 3.615437 4.007689 2.827304 1.368411 5.684155 5.218192 4.561512 6.157162 4.182768 2.303500 4.382475 5.946567 5.334943 7.035219 6.791440 6.544005 0.000000 7.691249 1.436603 2.635198 5.917209 5.777434 5.092489 3.549980 6.892494 6.667125 6.918731 7.592337 6.476674 4.653103 6.475281 8.302367 7.524545 8.190743 9.134160 8.803514 2.357524 0.000000 4.520961 6.418898 7.811390 5.586995 3.410070 7.406065 5.620092 1.097114 2.142464 6.778708 2.163153 7.797848 6.096781 4.333476 7.271315 9.103498 2.784231 8.647326 9.464761 6.645154 7.678178 0.000000 4.441906 4.832126 6.277121 4.752139 2.738291 6.216611 4.248785 1.097291 2.158911 6.053426 2.163529 6.833400 4.920502 3.831185 6.828314 8.176076 2.773433 8.161659 8.753535 5.118827 6.054838 1.757143 0.000000 3.709362 5.177774 6.489176 4.367758 2.074117 6.109169 4.260465 2.168345 1.093798 5.652959 3.504538 6.588080 4.773946 3.216647 6.310117 7.931289 4.712242 7.690671 8.399888 5.320988 6.503184 2.435891 2.500796 0.000000 2.441929 6.241178 7.107452 3.960584 2.070891 6.064181 4.774027 2.170957 1.090927 4.988269 2.804238 6.179461 4.837512 2.529323 5.299444 7.417587 4.231379 6.687229 7.615921 6.053502 7.653855 2.511385 3.068374 1.766458 0.000000 3.237083 7.126286 7.860530 4.744465 3.419504 6.719428 5.677564 2.156344 2.789459 5.549956 1.095506 6.716415 5.633512 3.538183 5.696920 7.839407 2.166167 6.970898 7.929956 6.892619 8.482814 2.509348 3.064108 3.768776 2.580503 0.000000 3.111965 5.743883 6.340773 3.718008 2.744524 5.377126 4.325108 2.157354 2.797051 4.627421 1.094980 5.561544 4.330369 2.891250 5.108037 6.733685 2.159201 6.347676 7.057184 5.439217 7.053844 3.064266 2.516737 3.808044 3.116018 1.749390 0.000000 3.160377 3.320005 4.172235 2.452801 1.022801 3.787621 1.861469 2.928383 2.166690 3.868422 3.621541 4.490061 2.429551 2.026930 4.910819 5.876581 4.847682 6.187965 6.593966 3.067516 4.755068 3.873899 2.775684 2.460668 2.996920 4.180875 3.188838 0.000000 2.294257 7.511599 6.860435 2.904035 4.305197 4.394687 5.288688 5.957294 5.127569 2.151482 5.454687 3.407208 4.197826 2.971697 1.077925 3.929979 6.762221 2.170342 3.427107 6.490345 8.814998 6.758225 6.566479 5.936658 4.698700 5.066229 4.794214 4.933631 0.000000 6.243932 6.820455 4.851227 4.414768 6.726652 2.857711 5.269012 8.861457 8.142339 3.425954 8.556659 2.157013 4.144860 5.812240 3.935068 1.083041 9.605155 3.419903 2.169409 5.475127 7.485228 9.918963 8.867994 8.706227 8.331396 8.754674 7.538072 6.529613 5.012950 0.000000 5.296230 7.696580 8.448820 6.160723 5.139167 7.667170 6.638526 3.500853 4.742429 6.900543 2.181666 7.795127 6.724185 5.340405 7.167932 8.831097 1.093379 8.270721 9.029290 7.580804 8.852152 3.788049 3.779831 5.625271 4.914660 2.509334 2.501812 5.544113 6.743735 9.604943 0.000000 5.565108 6.461323 7.560451 6.002570 4.649568 7.317309 5.838533 2.812289 4.246627 7.011087 2.179285 7.755411 6.254993 5.243304 7.590159 8.931101 1.094865 8.778087 9.381295 6.603757 7.520551 3.145988 2.590172 4.914110 4.784190 3.081404 2.523013 4.783826 7.305600 9.607480 1.767266 0.000000 5.643725 7.731176 8.890119 6.699912 5.087546 8.368768 6.915240 2.814331 4.247472 7.664046 2.180379 8.635539 7.233298 5.636333 8.009069 9.806051 1.094847 9.249906 10.067165 7.859930 8.889952 2.604183 3.130670 4.889306 4.457242 2.533164 3.077019 5.507182 7.495648 10.604097 1.767070 1.766533 0.000000 4.769705 9.065077 7.851751 4.683635 6.598929 5.193236 6.900185 8.354556 7.567935 3.362948 7.728991 3.828848 5.620658 5.263211 2.140015 3.403999 8.897745 1.083488 2.149072 7.849684 10.198456 9.201002 8.877051 8.348326 7.185148 7.368717 6.948214 7.050704 2.489942 4.308161 8.703277 9.383869 9.709125 0.000000 6.278950 8.800476 7.084203 5.240305 7.536982 4.643643 6.901183 9.545198 8.779922 3.855884 9.013344 3.360781 5.609709 6.330275 3.416139 2.145132 10.108959 2.152411 1.083451 7.467587 9.669587 10.523421 9.819766 9.475881 8.662288 8.915620 8.064378 7.670619 4.313935 2.495982 9.943599 10.360930 11.049282 2.467678 0.000000 8.070885 2.089001 2.630173 6.188530 6.256905 5.149295 3.913172 7.634488 7.224214 7.083256 8.371792 6.522499 4.882704 6.861560 8.465283 7.475765 9.086116 9.210398 8.786360 2.661477 1.091630 8.425625 6.872318 7.001922 8.153208 9.197908 7.805058 5.252281 9.041601 7.347480 9.745646 8.477502 9.790720 10.281364 9.602079 0.000000 8.197873 2.018658 3.694076 6.624620 6.123248 6.044945 4.242571 6.924724 6.807717 7.734080 7.757367 7.413404 5.454416 6.992704 9.098465 8.519697 8.252971 10.013073 9.766155 3.233544 1.088212 7.591154 6.007464 6.523330 7.842966 8.688945 7.353477 5.113834 9.525890 8.530737 8.995126 7.524874 8.848721 11.062016 10.663109 1.791540 0.000000 8.055571 2.089007 2.630938 6.187916 6.267287 5.149355 3.914242 7.296622 7.214480 7.081436 7.812098 6.521302 4.883113 6.856955 8.462990 7.474567 8.285810 9.208119 8.784523 2.662282 1.091646 8.133787 6.431983 7.184444 8.198444 8.739773 7.190477 5.264359 9.038706 7.346909 8.846692 7.550403 9.053829 10.278754 9.600226 1.777424 1.791543 0.000000 5.465046 3.909383 1.984838 3.169756 4.920853 1.015191 2.684434 7.003656 6.367956 3.241281 7.048758 2.187009 2.053531 4.537674 4.524212 2.963905 8.051900 4.921071 4.306520 2.573200 4.592311 8.064483 6.739805 6.746079 6.887715 7.538306 6.099170 4.358972 5.392246 2.922551 8.316946 7.828852 9.011481 6.002121 5.099427 4.547938 5.620223 4.548440 0.000000 C14H18N4O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2976885 0.2474169 0.1488072 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= 981 RedAO= T EigKep= 1.04D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.97D-07 NBFU= 978 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= 1090 1090 1090 1090 1090 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.403981392925 -989.468376296615 -0.064394903690 -989.468311501282 0.000064795333 -989.468688849968 -0.000377348686 -989.468741988581 -0.000053138613 -989.468749309955 -0.000007321374 -989.468749822614 -0.000000512660 -989.468749870099 -0.000000047485 -989.468749877850 -0.000000007751 -989.468749878399 -0.000000000549 -989.468749878446 -0.000000000047 -989.468749878 11 9.850540010046e+02 -5.680322293345e+03 2.019469863810e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11322150872 LenY= 11320924316 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. PT10497.600S Wed Mar 16 13:52:53 2022 -19.16851 -19.10934 -19.09967 -14.39616 -14.38168 -14.33755 -14.31232 -10.32251 -10.31658 -10.31598 -10.23549 -10.23384 -10.22409 -10.20721 -10.19418 -10.18753 -10.18694 -10.18355 -10.16989 -10.16315 -10.15658 -1.11359 -1.08099 -1.04819 -1.01814 -0.94745 -0.93066 -0.92152 -0.86355 -0.79838 -0.76857 -0.76474 -0.73906 -0.72871 -0.69478 -0.65696 -0.64707 -0.63239 -0.59664 -0.59343 -0.58602 -0.55416 -0.54784 -0.54482 -0.52428 -0.50884 -0.49092 -0.48568 -0.48118 -0.46823 -0.46205 -0.45763 -0.45506 -0.44851 -0.43868 -0.43628 -0.42242 -0.42130 -0.41311 -0.38981 -0.38672 -0.37424 -0.37367 -0.37032 -0.36898 -0.35227 -0.34135 -0.33436 -0.33229 -0.32916 -0.31186 -0.30732 -0.28945 -0.27814 -0.26934 -0.25548 -0.23311 -0.04569 -0.02460 -0.00753 -0.00492 0.00405 0.00956 0.01461 0.01652 0.02064 0.02531 0.03573 0.03697 0.04206 0.04321 0.04529 0.04954 0.05063 0.05672 0.06038 0.06148 0.06676 0.07195 0.07417 0.07635 0.07939 0.08253 0.08568 0.09202 0.09700 0.09759 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0.54086 0.54718 0.54975 0.55539 0.56059 0.56526 0.57079 0.57405 0.57778 0.57852 0.58502 0.58918 0.59407 0.60045 0.60494 0.60662 0.61096 0.61363 0.61557 0.61739 0.62494 0.62779 0.63294 0.63690 0.64046 0.64329 0.64480 0.64994 0.65503 0.65696 0.65961 0.66293 0.66799 0.67116 0.67817 0.68269 0.68489 0.68960 0.69842 0.69973 0.70432 0.71467 0.71574 0.72020 0.72155 0.72536 0.72712 0.73087 0.73684 0.73849 0.74656 0.74968 0.75299 0.75662 0.76241 0.76614 0.77194 0.77459 0.78303 0.79105 0.79484 0.80189 0.80585 0.80884 0.81818 0.82068 0.82435 0.83954 0.84106 0.84846 0.85023 0.85417 0.86271 0.86684 0.87079 0.87892 0.88141 0.88636 0.89123 0.90260 0.90821 0.91482 0.91900 0.91964 0.93096 0.93441 0.95250 0.95629 0.96638 0.96948 0.97886 0.98535 0.98665 0.99215 1.00286 1.00377 1.01131 1.01802 1.02412 1.02723 1.02891 1.03791 1.04116 1.05005 1.05336 1.05924 1.06405 1.06545 1.07100 1.08058 1.08360 1.09024 1.09447 1.09799 1.10117 1.10337 1.10640 1.11163 1.11821 1.12793 1.13432 1.13732 1.14052 1.14904 1.15227 1.15926 1.16080 1.16786 1.16898 1.17427 1.17782 1.18363 1.19121 1.19723 1.20074 1.20531 1.21104 1.21392 1.21763 1.22228 1.22682 1.23010 1.23762 1.23911 1.24325 1.24661 1.25318 1.25995 1.26117 1.26969 1.27426 1.27757 1.28886 1.29238 1.29550 1.29931 1.30481 1.31281 1.31619 1.31985 1.33090 1.33381 1.33546 1.33932 1.35177 1.35552 1.36075 1.36336 1.36600 1.36894 1.37432 1.38157 1.38236 1.38714 1.39333 1.40021 1.40726 1.41196 1.42219 1.42757 1.43459 1.43759 1.44024 1.44328 1.44868 1.45173 1.45884 1.46373 1.47128 1.47668 1.48172 1.48449 1.48641 1.49198 1.49419 1.50450 1.51073 1.51825 1.52259 1.52675 1.53719 1.54490 1.55730 1.56116 1.56853 1.58237 1.58868 1.59635 1.60810 1.62171 1.62753 1.62864 1.64279 1.64636 1.66104 1.66594 1.66968 1.67587 1.69347 1.70828 1.71443 1.71808 1.74330 1.74853 1.76424 1.76750 1.77763 1.77958 1.79072 1.79691 1.80938 1.81676 1.83409 1.84044 1.85004 1.86782 1.87189 1.88003 1.88913 1.89621 1.90163 1.91516 1.91826 1.93549 1.94397 1.95087 1.95511 1.95951 1.96291 1.96980 1.98048 1.98301 1.99298 2.01181 2.01351 2.01415 2.02039 2.02645 2.02889 2.04206 2.04916 2.05568 2.06669 2.07583 2.08544 2.09474 2.10365 2.11069 2.12102 2.13031 2.13645 2.14152 2.16015 2.16934 2.18751 2.20467 2.20633 2.22072 2.23321 2.24746 2.27403 2.28657 2.30169 2.31050 2.31582 2.33209 2.34947 2.36453 2.37010 2.38247 2.39357 2.40372 2.41684 2.42189 2.42692 2.43917 2.46266 2.46991 2.47362 2.49425 2.51726 2.54130 2.54425 2.54823 2.57517 2.58964 2.59322 2.60126 2.61420 2.62409 2.63738 2.67173 2.68337 2.69526 2.71381 2.71789 2.73516 2.74074 2.74971 2.75602 2.76676 2.77323 2.78449 2.79244 2.79496 2.80755 2.81052 2.82497 2.82890 2.84286 2.84399 2.85576 2.85959 2.86728 2.86976 2.88917 2.89156 2.89608 2.89725 2.90014 2.91563 2.91837 2.92272 2.92899 2.93198 2.93714 2.95138 2.95877 2.96356 2.96662 2.97968 2.98082 3.00216 3.01516 3.02843 3.03647 3.04078 3.04651 3.05216 3.06189 3.07602 3.08546 3.08730 3.09353 3.09982 3.12763 3.13580 3.14495 3.15296 3.16906 3.18011 3.18556 3.19265 3.19902 3.20617 3.21240 3.22038 3.23956 3.24235 3.24824 3.25279 3.25508 3.27259 3.27610 3.27804 3.28514 3.29474 3.30887 3.31534 3.32014 3.32837 3.33699 3.34785 3.34894 3.35601 3.36740 3.37080 3.37803 3.39089 3.40182 3.41854 3.43806 3.44920 3.45197 3.46282 3.47225 3.48839 3.49882 3.50453 3.51488 3.52866 3.53290 3.54110 3.56020 3.56633 3.57987 3.58210 3.59126 3.59951 3.60823 3.61583 3.62747 3.63435 3.63708 3.65324 3.65409 3.66948 3.67764 3.68119 3.69066 3.69906 3.70894 3.71519 3.72545 3.73533 3.75244 3.76455 3.77002 3.79126 3.79183 3.80429 3.81438 3.82516 3.83487 3.83917 3.85343 3.85998 3.87358 3.88268 3.88710 3.89271 3.90577 3.90825 3.92110 3.94445 3.96160 3.98073 3.98340 4.00777 4.01729 4.03573 4.04111 4.04711 4.05635 4.09376 4.11222 4.11915 4.12072 4.12589 4.13649 4.14858 4.15616 4.16070 4.16537 4.19982 4.21183 4.22360 4.22607 4.23176 4.23754 4.24205 4.25140 4.27607 4.27888 4.29390 4.29570 4.29840 4.30453 4.31259 4.32046 4.32997 4.33684 4.33977 4.35375 4.35865 4.37173 4.37637 4.38236 4.40281 4.40599 4.41000 4.41284 4.41882 4.44329 4.45281 4.45374 4.46654 4.46919 4.47224 4.48089 4.49635 4.49965 4.50658 4.50917 4.53646 4.55231 4.55712 4.56502 4.56956 4.58618 4.60212 4.61234 4.62241 4.62567 4.63405 4.65108 4.65402 4.67153 4.69550 4.69748 4.71006 4.72067 4.73701 4.75872 4.76265 4.77037 4.78847 4.80428 4.81857 4.81947 4.83696 4.86326 4.87030 4.87850 4.90180 4.95486 4.96514 4.98426 4.99464 5.02329 5.06363 5.08196 5.08656 5.08914 5.11441 5.13921 5.14462 5.15200 5.16707 5.17815 5.22060 5.22254 5.24338 5.26985 5.28968 5.31347 5.32774 5.35418 5.37907 5.38559 5.39552 5.46003 5.47561 5.48599 5.53477 5.54661 5.55816 5.58315 5.59409 5.59700 5.63045 5.66050 5.66945 5.68821 5.70689 5.72329 5.75022 5.75384 5.75893 5.78543 5.79605 5.79874 5.82596 5.83904 5.85488 5.87738 5.88095 5.93929 5.96989 5.98313 6.00101 6.04192 6.08728 6.12663 6.16387 6.25267 6.30036 6.31981 6.34082 6.36987 6.43935 6.48877 6.55378 6.66937 6.73535 6.79961 6.92327 7.01658 7.07127 7.10103 7.10402 7.11938 7.15721 7.16437 7.19533 7.19724 7.21554 7.24071 7.24281 7.25565 7.27356 7.29075 7.31204 7.31368 7.33681 7.35264 7.36419 7.36723 7.37147 7.38261 7.38385 7.40366 7.42145 7.42707 7.47199 7.48805 7.49888 7.50371 7.52696 7.55096 7.57585 7.60641 7.62951 7.64324 7.66895 7.69290 7.71926 7.76949 7.81990 7.84680 7.87632 7.91553 7.93779 7.93927 7.95125 7.95907 7.96866 7.99831 8.02638 8.04336 8.08061 8.09329 8.15621 8.16830 8.18897 8.21685 8.22476 8.24406 8.27256 8.29425 8.35044 8.37195 8.38365 8.40875 8.52565 8.52957 8.56626 8.66138 8.67465 9.37420 10.36695 10.37699 10.42088 10.46636 10.52201 10.59920 10.61965 10.67626 10.73810 10.78124 10.87016 10.96287 11.06091 11.17021 11.19487 11.34046 11.35483 11.53141 11.54389 11.87397 14.38061 14.41119 14.42953 14.46577 14.52504 14.52743 14.55115 14.66432 14.70134 14.80186 14.91736 14.98805 15.07987 15.12642 15.21550 24.10882 24.24069 24.30664 24.37519 24.48519 24.53004 24.93363 25.03114 25.14445 25.19219 25.27038 25.39216 25.42474 25.80120 36.06799 36.18309 36.23336 36.38305 50.22346 50.47454 50.50998 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.746981 -0.502314 -0.704186 -0.999003 -0.673228 -1.006676 -1.080768 -0.174851 -0.006745 0.385114 -0.277853 0.168382 1.471851 0.944916 0.063851 0.165792 -0.497017 -0.436106 -0.240812 1.064757 0.013901 0.140319 0.160568 0.128214 0.174534 0.164223 0.181967 0.343899 0.185403 0.145954 0.138568 0.145934 0.143780 0.134215 0.134087 0.151386 0.143229 0.151444 0.300248 -0.00000 0.2001 1.3712 0.4194 1.4478 -110.0230 -123.5407 -126.5580 -3.9758 3.8079 -1.3232 10.0176 -3.5001 -6.5175 -3.9758 3.8079 -1.3232 25.9587 78.5461 -8.4105 -21.9407 -2.9811 2.0967 -13.3936 16.2116 0.7543 -4.1864 -5056.7697 -3724.2711 -638.6031 -17.0496 152.3556 -238.1375 -14.8650 14.1485 19.1161 -1467.4285 -1032.0343 -794.7115 28.0318 -10.8314 16.8137 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) GINC-FUENLABRADA PAULAPLA 16-Mar-2022 0 Single Point benomyl CONF27 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4687499 RMSD=5.707e-09 Dipole=0.0910727,0.5554021,-0.087649 Quadrupole=7.9105776,-3.4392811,-4.4712966,-0.8547329,3.5490617,0.2358497 PG=C01 [X(C14H18N4O3)] 0 -0.3192298477 -2.5510625369 0.5832614176 0 2.4238459197 3.0924936389 0.6932893212 0 0.3414425887 3.7214633128 0.0954594827 0 -0.6742939489 -0.2968022414 0.3018405916 0 1.4253316202 -1.1240390412 0.9683826201 0 -1.422966078 1.7444907169 -0.1217749199 0 0.8949465957 1.4884421615 0.4956954609 0 3.4013386407 -2.3716626079 0.1014216033 0 2.4207921869 -2.1509600796 1.260008548 0 -2.0444245499 -0.410254727 -0.0363850697 0 2.7409271466 -2.8990780421 -1.1759616888 0 -2.5031731196 0.8890226556 -0.3000854598 0 -0.3141212044 1.0481411735 0.2401131641 0 0.1635866219 -1.4351260792 0.6293645523 0 -2.9059693619 -1.498662995 -0.1314968795 0 -3.8164138555 1.1514309695 -0.6629275353 0 3.7445748531 -3.1115252497 -2.3123438275 0 -4.2284227296 -1.2375280061 -0.4967713856 0 -4.6796184497 0.060371245 -0.7585367886 0 1.1342083828 2.8322975002 0.3989770644 0 2.8093411419 4.4749708282 0.630221592 0 4.1684249568 -3.0795533198 0.4392502319 0 3.9219773358 -1.4300588665 -0.1139058377 0 2.9637527262 -1.8441756647 2.1586026893 0 1.8871435569 -3.0743921275 1.4893844249 0 2.2230911529 -3.838243274 -0.9524726192 0 1.965761171 -2.196594107 -1.499404472 0 1.6937957475 -0.1382419242 0.9209078482 0 -2.5545344081 -2.4977167756 0.0692719188 0 -4.1513844177 2.1619403378 -0.8620336511 0 3.2524867223 -3.486679891 -3.2137787742 0 4.2489002428 -2.175314972 -2.5729109725 0 4.5162632692 -3.8345290516 -2.0287016827 0 -4.9199501203 -2.0676200658 -0.5785229994 0 -5.7132722873 0.223141352 -1.039485388 0 2.2277239943 5.0702667299 1.3366207867 0 3.8647525541 4.4918294946 0.894847824 0 2.6602883318 4.8715221629 -0.3758702184 0 -1.36163651 2.7528434985 -0.2221557128