Gaussian 16 GINC-FRESNEDILLAS PAULAPLA Optimization benomyl CONF44 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-3266786/Gau-19142.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266786/" 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 CONF44 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 1.2081 1.3301 1.4169 1.2184 1.4025 1.3794 1.4341 1.4453 1.3344 1.0192 1.3785 1.3462 1.0112 1.3022 1.3605 1.5263 1.527 1.0929 1.0947 1.0913 1.089 1.3939 1.3855 1.5232 1.0927 1.0935 1.3811 1.3893 1.0766 1.3868 1.0815 1.0911 1.0918 1.0897 1.3909 1.0813 1.0813 1.087 1.0905 1.0907 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 116.6936 108.751 123.4145 127.7645 121.8783 119.3892 117.1192 110.6785 129.343 119.9785 118.9474 114.5216 108.7468 107.9023 109.4047 109.6389 106.2983 112.9268 107.3549 109.058 110.4995 110.0817 106.6925 106.4641 133.1011 120.4292 114.2997 108.2537 109.7581 109.2407 109.2659 105.6617 106.9458 130.6059 122.4475 107.1595 123.3544 129.4858 118.7918 126.5251 114.6682 117.2737 121.6567 121.069 117.0738 121.4123 121.5139 112.2926 111.5323 110.8952 107.6786 106.559 107.6252 121.9543 118.6859 119.3597 120.8214 119.4411 119.7375 122.6176 109.6613 127.7211 105.8738 111.9809 111.9309 109.2677 109.2339 108.4836 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.1279 179.8093 -178.9981 -60.0028 62.075 -0.249 -179.3595 -177.4163 3.4732 0.0496 -179.7671 177.0585 -2.7582 6.8452 -171.8378 -169.7611 11.5558 89.9471 -148.0099 -32.7738 -75.1526 46.8904 162.1265 8.6535 -172.7828 174.0741 -7.3622 -0.3321 179.341 179.6491 -0.6778 0.1761 179.9777 -179.8071 -0.0055 178.7779 -0.9952 -179.0541 0.879 53.6157 -66.6431 175.7639 -69.0992 170.6421 53.0491 175.9983 55.7395 -61.8535 57.6774 179.659 -65.474 -179.9644 -57.9828 56.8842 -63.7573 58.2243 173.0913 0.3474 -179.3585 179.5941 -0.1117 179.0421 -1.253 0.0315 179.7363 -67.0869 53.8833 173.8205 171.4737 -67.5561 52.3811 56.3302 177.3004 -62.7625 -179.5468 0.3681 0.0826 179.9975 0.0723 179.9666 -179.6344 0.2599 0.0222 179.9827 -179.8926 0.0678 -0.1014 179.9383 -179.995 0.0446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1720.3719277101 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= 1.35D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.09D-07 NBFU= 568 Berny optimization. local minimum Step number 14 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00291 0.00432 0.00471 0.00693 0.01346 0.01561 0.01790 0.01991 0.02104 0.02140 0.02173 0.02218 0.02220 0.02237 0.02241 0.02257 0.02285 0.02303 0.02389 0.02453 0.02618 0.02908 0.03275 0.03448 0.03819 0.04312 0.04812 0.04853 0.05384 0.05477 0.05491 0.05576 0.08639 0.08696 0.09678 0.10251 0.10706 0.11946 0.12400 0.12425 0.12867 0.13704 0.15695 0.15902 0.15991 0.16000 0.16000 0.16002 0.16005 0.16022 0.16080 0.16103 0.16244 0.21737 0.21829 0.21994 0.22217 0.22642 0.22803 0.23537 0.24335 0.24656 0.24923 0.24983 0.25002 0.25071 0.26332 0.28415 0.29903 0.30108 0.30813 0.33897 0.34329 0.34440 0.34482 0.34554 0.34604 0.34659 0.34721 0.34792 0.34898 0.35062 0.35121 0.35812 0.35835 0.35883 0.36150 0.36546 0.38436 0.38558 0.40292 0.43553 0.43853 0.44408 0.45686 0.46430 0.46853 0.47235 0.47995 0.48172 0.49428 0.51046 0.53974 0.57389 0.58953 0.60016 0.85128 0.89253 0.97536 1.01347 -2.50404704e-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 2.29903 2.54806 2.71453 2.32260 2.67352 2.63288 2.74190 2.75852 2.53817 1.93213 2.62659 2.56713 1.91814 2.47913 2.58525 2.90291 2.90283 2.06855 2.07303 2.06375 2.06111 2.65111 2.62873 2.89637 2.06957 2.07036 2.62189 2.63916 2.03740 2.63552 2.04664 2.06671 2.06969 2.06550 2.64353 2.04746 2.04741 2.05643 2.06294 2.06290 2.01890 1.89377 2.15649 2.23208 2.11323 2.09934 2.03887 1.93118 2.27245 2.07952 2.07015 1.99720 1.89010 1.88158 1.91065 1.91525 1.86426 1.96766 1.86753 1.88977 1.93488 1.92045 1.88051 1.86233 2.31436 2.10647 1.99485 1.88937 1.90766 1.90903 1.90652 1.85091 1.86659 2.28367 2.13292 1.87089 2.15539 2.25689 2.07770 2.20590 1.99944 2.04590 2.10636 2.13092 2.04396 2.11486 2.12437 1.95330 1.94053 1.93618 1.88229 1.86579 1.88236 2.12647 2.07283 2.08388 2.11065 2.08345 2.08908 2.13227 1.91774 2.23318 1.83850 1.93201 1.93217 1.92916 1.92939 1.90232 0.00085 -3.14104 3.13918 -1.05836 1.05316 -0.00505 -3.13845 -3.10572 0.04407 0.00396 -3.13334 3.10233 -0.03496 0.09442 -3.03011 -2.99799 0.16067 1.47065 -2.68090 -0.65826 -1.39439 0.73724 2.75988 0.15624 -3.00388 3.03046 -0.12966 -0.00183 3.13633 3.13107 -0.01395 -0.00132 3.13564 -3.13531 0.00165 3.12755 -0.00873 -3.13481 0.00647 0.94613 -1.14710 3.05763 -1.19014 2.99981 0.92136 3.08197 0.98874 -1.08971 1.03260 -3.11854 -1.10994 -3.12554 -0.99349 1.01511 -1.08483 1.04722 3.05582 0.00417 -3.13436 3.13875 0.00022 3.13204 -0.01507 -0.00043 3.13565 -1.15371 0.95253 3.04723 3.00821 -1.16874 0.92597 0.98945 3.09568 -1.09280 -3.13810 0.00304 -0.00038 3.14076 0.00083 3.14040 -3.13516 0.00440 0.00077 -3.14077 -3.14036 0.00128 -0.00104 3.14051 -3.14059 0.00096 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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0.00002 0.00003 0.00003 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00005 0.00001 -0.00002 0.00001 0.00003 -0.00001 -0.00003 0.00000 0.00000 -0.00000 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 -0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00002 0.00000 0.00001 -0.00001 0.00002 -0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00003 -0.00001 -0.00004 0.00003 -0.00000 0.00005 -0.00004 -0.00003 0.00057 0.00058 0.00061 0.00000 0.00008 0.00030 0.00038 -0.00004 -0.00003 -0.00036 -0.00035 -0.00016 -0.00017 0.00020 0.00019 -0.00004 -0.00001 -0.00005 -0.00042 -0.00038 -0.00042 -0.00026 -0.00025 0.00010 0.00011 -0.00007 -0.00007 -0.00003 -0.00003 0.00007 0.00006 0.00003 0.00002 0.00007 0.00008 0.00013 0.00014 -0.00004 -0.00005 -0.00003 -0.00006 -0.00007 -0.00005 -0.00002 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00004 -0.00004 -0.00005 0.00004 0.00004 -0.00003 -0.00003 -0.00006 -0.00008 0.00002 0.00000 0.00020 0.00019 0.00019 0.00017 0.00017 0.00017 0.00021 0.00020 0.00020 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 0.00000 -0.00000 2.29905 2.54806 2.71459 2.32259 2.67351 2.63286 2.74186 2.75850 2.53816 1.93214 2.62659 2.56712 1.91815 2.47914 2.58523 2.90289 2.90279 2.06856 2.07304 2.06376 2.06112 2.65112 2.62875 2.89636 2.06958 2.07037 2.62191 2.63914 2.03741 2.63552 2.04664 2.06672 2.06969 2.06550 2.64355 2.04747 2.04742 2.05643 2.06293 2.06290 2.01888 1.89377 2.15649 2.23208 2.11326 2.09937 2.03890 1.93119 2.27244 2.07953 2.07015 1.99721 1.89009 1.88160 1.91067 1.91525 1.86421 1.96767 1.86752 1.88978 1.93491 1.92044 1.88048 1.86233 2.31436 2.10647 1.99486 1.88939 1.90767 1.90902 1.90652 1.85089 1.86658 2.28368 2.13292 1.87090 2.15540 2.25688 2.07771 2.20589 1.99944 2.04590 2.10637 2.13090 2.04396 2.11487 2.12436 1.95332 1.94053 1.93619 1.88228 1.86578 1.88236 2.12647 2.07283 2.08388 2.11065 2.08345 2.08908 2.13227 1.91773 2.23318 1.83847 1.93200 1.93213 1.92918 1.92939 1.90237 0.00081 -3.14106 3.13975 -1.05778 1.05377 -0.00505 -3.13837 -3.10542 0.04445 0.00391 -3.13337 3.10198 -0.03531 0.09426 -3.03028 -2.99779 0.16085 1.47061 -2.68091 -0.65830 -1.39481 0.73686 2.75946 0.15598 -3.00413 3.03056 -0.12955 -0.00190 3.13626 3.13104 -0.01398 -0.00125 3.13570 -3.13528 0.00167 3.12762 -0.00865 -3.13468 0.00661 0.94608 -1.14716 3.05760 -1.19020 2.99974 0.92131 3.08196 0.98872 -1.08971 1.03260 -3.11854 -1.10995 -3.12553 -0.99348 1.01511 -1.08487 1.04718 3.05577 0.00421 -3.13431 3.13872 0.00019 3.13197 -0.01516 -0.00040 3.13565 -1.15352 0.95272 3.04742 3.00839 -1.16856 0.92614 0.98965 3.09589 -1.09260 -3.13808 0.00305 -0.00037 3.14077 0.00082 3.14038 -3.13515 0.00441 0.00077 -3.14077 -3.14036 0.00129 -0.00104 3.14050 -3.14058 0.00096 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.001215 0.000251 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.238585e-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 1.2166 1.3484 1.4365 1.2291 1.4148 1.3933 1.4509 1.4597 1.3431 1.0224 1.3899 1.3585 1.015 1.3119 1.3681 1.5362 1.5361 1.0946 1.097 1.0921 1.0907 1.4029 1.3911 1.5327 1.0952 1.0956 1.3874 1.3966 1.0781 1.3947 1.083 1.0937 1.0952 1.093 1.3989 1.0835 1.0834 1.0882 1.0917 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 38 115.6747 108.505 123.558 127.889 121.0793 120.2831 116.8185 110.6486 130.2017 119.148 118.6109 114.4312 108.2945 107.8063 109.4723 109.7355 106.8142 112.7387 107.0018 108.276 110.8604 110.0338 107.7454 106.7037 132.6031 120.6917 114.2967 108.2527 109.3009 109.3795 109.2356 106.0493 106.9478 130.8445 122.2074 107.1942 123.4949 129.3103 119.0434 126.3889 114.5595 117.2213 120.6853 122.0926 117.1103 121.1725 121.7173 111.9161 111.1843 110.935 107.8472 106.9017 107.8512 121.8378 118.7646 119.3975 120.9316 119.3729 119.6956 122.1702 109.8782 127.9517 105.3386 110.6961 110.7052 110.5325 110.5461 108.9949 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.0487 -179.9681 179.8616 -60.6394 60.3417 -0.2895 -179.8199 -177.9446 2.525 0.2266 -179.5272 177.7506 -2.0033 5.4099 -173.6124 -171.7721 9.2056 84.2621 -153.6044 -37.7154 -79.8929 42.2407 158.1296 8.952 -172.1098 173.6328 -7.429 -0.1051 179.6986 179.397 -0.7993 -0.0756 179.659 -179.6402 0.0945 179.1957 -0.5004 -179.6112 0.3707 54.209 -65.7243 175.1893 -68.1902 171.8765 52.7901 176.584 56.6507 -62.4357 59.1634 -178.6792 -63.5951 -179.0801 -56.9227 58.1614 -62.1559 60.0015 175.0856 0.2391 -179.5853 179.8371 0.0126 179.4525 -0.8637 -0.0244 179.6594 -66.1028 54.5757 174.5933 172.3579 -66.9636 53.054 56.6911 177.3696 -62.6128 -179.7998 0.1742 -0.0218 179.9522 0.0476 179.9314 -179.6314 0.2524 0.0443 -179.953 -179.9296 0.0732 -0.0593 179.9379 -179.9424 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0382322635 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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4.156563 6.448980 3.722116 5.889490 8.276984 7.696776 2.771260 8.569352 2.373536 4.585321 5.255704 2.443057 1.394660 9.535045 1.398895 0.000000 5.567395 1.348377 1.229067 3.614980 4.000833 2.831610 1.368055 5.688344 5.192763 4.562657 4.999336 4.186900 2.304673 4.374553 5.946964 5.341140 4.941442 6.794137 6.548735 0.000000 7.672285 1.436468 2.637429 5.915633 5.766364 5.098967 3.549110 6.964886 6.633218 6.920097 5.949949 6.483134 4.654320 6.463159 8.302692 7.534986 5.338879 9.138489 8.811896 2.357951 0.000000 3.041546 6.214527 7.063861 4.267170 2.797514 6.150002 4.889453 1.094631 2.147942 5.243859 2.163076 6.315373 4.992308 3.086450 5.612242 7.521724 3.508379 6.927723 7.769103 6.055107 7.556603 0.000000 4.294650 6.474265 7.794639 5.469436 3.412333 7.310716 5.603201 1.097000 2.143322 6.621389 2.168203 7.658996 6.023007 4.200837 7.076431 8.946177 2.847373 8.442998 9.276705 6.649596 7.744309 1.759643 0.000000 3.798036 5.060640 6.426936 4.400873 2.062957 6.112763 4.208096 2.178809 1.092090 5.706602 2.894715 6.622620 4.767203 3.267895 6.387722 7.974437 2.863261 7.769466 8.463155 5.245112 6.377605 3.060765 2.463794 0.000000 2.547201 6.201409 7.104880 4.013372 2.078229 6.101357 4.772855 2.167332 1.090692 5.056508 3.512805 6.236356 4.865611 2.595522 5.381817 7.480061 4.137158 6.769499 7.689602 6.040461 7.608743 2.433091 2.488288 1.763053 0.000000 5.133001 5.558735 6.837248 5.497503 4.001177 6.789949 5.074275 2.147756 3.502707 6.639866 1.095170 7.352190 5.641773 4.710470 7.347793 8.606062 2.159284 8.592802 9.152314 5.807371 6.635182 2.451697 2.476805 3.868726 4.301891 0.000000 4.132118 4.096585 5.168353 3.935552 2.718860 5.078222 3.341041 2.161591 2.856236 5.147188 1.095589 5.739328 3.917038 3.405411 6.044536 7.034389 2.157752 7.272995 7.702203 4.142504 5.309870 2.475911 3.067531 3.308147 3.811576 1.750185 0.000000 3.154309 3.310456 4.161819 2.445833 1.022440 3.778094 1.853160 2.991324 2.163677 3.859656 2.999644 4.480518 2.420917 2.022020 4.901099 5.866530 3.301009 6.177672 6.583064 3.057970 4.744926 3.442774 3.926063 2.402170 2.986568 4.040179 2.527420 0.000000 2.311049 7.505327 6.862641 2.901230 4.299854 4.394536 5.284217 5.725758 5.122813 2.151325 6.517203 3.407869 4.195512 2.972457 1.078147 3.930618 7.628356 2.170895 3.427423 6.488265 8.811323 5.114763 6.547972 6.027794 4.788864 7.106259 5.980140 4.924193 0.000000 6.250590 6.830037 4.864485 4.414508 6.723426 2.859797 5.272275 8.701662 8.131276 3.425619 8.644721 2.157212 4.146321 5.812714 3.935499 1.083035 9.384631 3.420324 2.169384 5.484072 7.500359 8.382572 9.774696 8.739312 8.388379 9.263567 7.651136 6.520457 5.013587 0.000000 5.293469 3.623090 5.509515 5.059544 3.140478 6.107385 3.771131 2.908396 2.881382 6.465828 2.190099 7.004998 4.816085 4.416088 7.469424 8.385533 1.093657 8.768755 9.171280 4.295505 4.710855 3.888188 3.307393 2.392205 3.922819 3.079677 2.499048 2.678876 7.376211 8.940414 0.000000 6.041539 5.273273 7.151453 6.330406 4.238055 7.608194 5.383339 2.811028 3.415500 7.689805 2.182179 8.381642 6.305440 5.435517 8.527169 9.749297 1.095232 9.868137 10.413328 5.960764 6.239768 3.809067 2.642284 2.990359 4.278390 2.556799 3.076506 4.103386 8.267739 10.373759 1.769131 0.000000 6.331664 4.139934 6.011626 6.042855 4.416806 6.862920 4.648837 3.518182 4.145988 7.374225 2.177382 7.805339 5.692310 5.514789 8.390485 9.134170 1.093016 9.631937 9.963364 4.920836 4.936510 4.324551 3.811636 3.908811 5.185213 2.463811 2.521537 3.950412 8.339738 9.615981 1.756655 1.768659 0.000000 4.784412 9.064587 7.859034 4.681615 6.593954 5.194216 6.898504 8.117138 7.563117 3.362484 8.748928 3.829594 5.619793 5.264726 2.140244 3.404496 9.874197 1.083471 2.149137 7.852035 10.202181 7.450972 8.979692 8.439225 7.273269 9.271906 8.065779 7.040716 2.491038 4.308305 9.601753 10.604380 10.472160 0.000000 6.289389 8.805258 7.094858 5.238204 7.531699 4.644630 6.901414 9.333752 8.771004 3.854551 9.619120 3.360643 5.609276 6.330576 3.415869 2.145048 10.598891 2.152305 1.083445 7.473227 9.679979 8.792508 10.327799 9.541957 8.737423 10.171143 8.738834 7.659562 4.314303 2.495567 10.241633 11.485399 11.003652 2.467465 0.000000 8.174277 2.018575 3.696167 6.621209 6.110230 6.050413 4.241223 7.033702 6.770735 7.733348 5.951136 7.418321 5.454634 6.977754 9.096003 8.528560 5.090148 10.014747 9.772448 3.233906 1.088214 7.739984 7.691849 6.375752 7.781670 6.596576 5.481870 5.104127 9.518879 8.544721 4.485791 5.872573 4.590426 11.062799 10.671513 0.000000 8.021356 2.088915 2.634702 6.185534 6.264203 5.157347 3.914073 7.335336 7.172889 7.081896 6.205180 6.528347 4.884763 6.839598 8.462266 7.486636 5.745394 9.212320 8.793938 2.663431 1.091663 7.824185 8.157780 7.040694 8.167037 6.758601 5.468248 5.266478 9.032927 7.364988 5.285312 6.703176 5.216708 10.282066 9.612158 1.791442 0.000000 8.072643 2.089009 2.631447 6.190807 6.240178 5.156742 3.912615 7.710558 7.201146 7.089500 6.824086 6.532119 4.885406 6.858491 8.471714 7.489289 6.222039 9.220436 8.799216 2.661449 1.091641 8.294586 8.507008 6.914457 8.107615 7.580092 6.168855 5.230017 9.045348 7.364410 5.483531 7.094990 5.914441 10.291471 9.616846 1.791571 1.777405 0.000000 5.464029 3.917212 1.994191 3.169570 4.917717 1.015038 2.687050 6.915691 6.352249 3.241149 6.546269 2.187134 2.054011 4.535441 4.524559 2.965266 6.966041 4.922181 4.307700 2.580228 4.603195 6.908572 7.988427 6.734066 6.916132 7.267522 5.543071 4.350279 5.392016 2.925163 6.429981 7.997597 7.076993 6.003219 5.100838 5.630468 4.561561 4.558518 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3799304 0.2339715 0.1513238 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= 589 589 589 589 589 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= 7.48D-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= 589 589 589 589 589 MxSgAt= 39 MxSgA2= 39. 1 -1.37493013e-01 7.00958358e-01 5.51848751e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 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 -0.006411219 -0.014516394 -0.004143105 0.012647071 -0.006029660 0.002111026 -0.008900594 0.015025639 -0.001493850 -0.000146583 -0.003666870 0.000112387 0.004783589 0.002757770 0.003743672 -0.003114396 0.010968378 -0.000299612 0.007346958 -0.003995548 0.001386690 0.000044864 -0.003061246 -0.003086273 0.003312093 -0.006501020 0.004048587 -0.003509338 -0.003263273 -0.000625942 0.000192226 0.001662649 -0.003091577 -0.004559434 0.002499490 -0.000926283 0.003570184 0.000937455 0.000832658 0.002194636 0.002872812 0.001572355 0.000130049 -0.006143115 -0.000060135 -0.001616653 0.005360856 -0.000177520 0.002133672 0.002085723 0.002243184 -0.003934669 -0.003691148 -0.000758405 -0.005305925 0.001804840 -0.000922478 -0.003622121 -0.007610129 -0.000563594 0.007240718 0.010395089 0.001355947 -0.001478076 -0.000142683 -0.000852321 0.001239407 -0.001160295 0.000549032 0.001038518 0.000791008 0.000785079 -0.001924695 -0.000440381 -0.000430398 0.000858951 -0.000476784 -0.001634422 -0.001352578 0.000892123 0.000274054 -0.000188201 0.002587458 -0.000424413 0.001978447 -0.000534671 0.000262337 0.000252326 0.001266368 0.000099066 -0.001147382 0.000330251 0.001334836 0.001318078 -0.002005190 0.000372855 0.001161365 0.001871641 -0.000804940 -0.001127638 -0.001120877 -0.000242202 -0.001509934 0.000466410 -0.000283032 0.001335443 -0.001298136 0.000224462 -0.001989138 -0.000643422 -0.001716754 -0.002417876 -0.000626608 0.000958730 0.001477855 0.002351491 0.000270296 0.015025639 0.003783536 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.398863734035 -989.398865933531 -0.000002199496 -989.398865925461 0.000000008069 -989.398865957356 -0.000000031895 -989.398865958249 -0.000000000893 -989.398865958640 -0.000000000391 -989.398865958763 -0.000000000123 -989.398865958684 0.000000000080 -989.398865959 8 9.853630932119e+02 -5.720422360513e+03 2.039221005380e+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) PT29765.800S Wed Mar 16 10:35:01 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 -0.342862 -0.058082 -0.323801 -0.221710 -0.218260 -0.278614 -0.620521 -0.138067 -0.208317 1.073475 -0.215205 0.396600 0.375628 -0.013181 -0.554875 -0.677542 -0.486678 -0.447709 -0.191468 0.133654 -0.103661 0.158150 0.137028 0.160473 0.175310 0.134984 0.157417 0.398715 0.166618 0.118548 0.138355 0.133435 0.140844 0.130361 0.129261 0.155777 0.156742 0.155095 0.374084 -0.00000 -19.16907 -19.11199 -19.10172 -14.39801 -14.38482 -14.33732 -14.31486 -10.32676 -10.31949 -10.31922 -10.23835 -10.23652 -10.22677 -10.20717 -10.19660 -10.18974 -10.18932 -10.18588 -10.16831 -10.16609 -10.15826 -1.11796 -1.08515 -1.05255 -1.02280 -0.95062 -0.93461 -0.92420 -0.86654 -0.79857 -0.77098 -0.76768 -0.73919 -0.72959 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0.25324 0.25521 0.26043 0.26187 0.26446 0.26542 0.27014 0.27347 0.27641 0.28318 0.28877 0.29331 0.29518 0.29804 0.30270 0.30707 0.30795 0.31110 0.31642 0.31788 0.32183 0.32371 0.32424 0.33619 0.33896 0.34098 0.34402 0.34756 0.35423 0.35864 0.35928 0.36949 0.37452 0.38137 0.38752 0.39769 0.40242 0.40678 0.41579 0.42131 0.42871 0.43499 0.44025 0.44962 0.45632 0.45953 0.46256 0.47145 0.48603 0.49043 0.49910 0.50282 0.51059 0.51694 0.52002 0.52479 0.53322 0.53594 0.53690 0.54099 0.55178 0.56611 0.56958 0.57475 0.57634 0.57958 0.59301 0.59646 0.60337 0.61080 0.61317 0.61756 0.62506 0.62713 0.64037 0.64769 0.65267 0.65796 0.66265 0.66618 0.67369 0.68014 0.68362 0.68958 0.69540 0.70388 0.70564 0.71358 0.71828 0.72025 0.72615 0.73080 0.73216 0.74312 0.74781 0.74956 0.75832 0.76645 0.76972 0.77831 0.78100 0.79358 0.81103 0.81412 0.81618 0.82960 0.84224 0.85011 0.85860 0.87053 0.87202 0.88904 0.89794 0.90400 0.91395 0.91735 0.92317 0.93523 0.94787 0.95832 0.96862 0.97424 0.98893 0.99339 1.00443 1.00642 1.01153 1.02175 1.02812 1.03581 1.04509 1.05593 1.06891 1.07417 1.07804 1.08190 1.08948 1.09439 1.10882 1.11393 1.12407 1.12884 1.13969 1.14509 1.14943 1.15675 1.16490 1.17858 1.18598 1.19896 1.21784 1.22744 1.24738 1.26004 1.27139 1.29418 1.30207 1.30987 1.31299 1.35081 1.36028 1.36532 1.37225 1.38920 1.39980 1.40248 1.41372 1.42641 1.43458 1.45368 1.45953 1.48421 1.49973 1.50572 1.51681 1.52127 1.53448 1.54362 1.54842 1.54958 1.55618 1.55779 1.56171 1.57045 1.58203 1.58833 1.59307 1.59467 1.61240 1.61787 1.62951 1.63134 1.64565 1.65478 1.65789 1.66090 1.67790 1.68338 1.69299 1.69695 1.70176 1.71485 1.71899 1.72681 1.73672 1.73853 1.74248 1.74811 1.75402 1.77540 1.78915 1.79312 1.81071 1.81228 1.82606 1.84471 1.84651 1.86501 1.87057 1.87245 1.88516 1.88742 1.89371 1.89880 1.90221 1.91886 1.93571 1.94819 1.97201 1.97662 1.98844 1.99458 2.00577 2.01834 2.02785 2.05185 2.05872 2.09144 2.09455 2.10548 2.11821 2.12755 2.12826 2.14874 2.17187 2.18012 2.19209 2.19814 2.20425 2.21387 2.24352 2.26206 2.27549 2.29164 2.30488 2.31685 2.32594 2.34587 2.35450 2.36949 2.38561 2.40233 2.41710 2.42457 2.43371 2.45841 2.46658 2.48058 2.49099 2.49583 2.51728 2.52136 2.52735 2.53395 2.54028 2.54531 2.55988 2.56611 2.57629 2.59104 2.60954 2.61568 2.62263 2.63074 2.65288 2.66294 2.67223 2.67851 2.69187 2.70265 2.71040 2.71284 2.72499 2.72711 2.73408 2.75276 2.76663 2.77362 2.79402 2.80240 2.80923 2.81379 2.81889 2.82203 2.82586 2.84264 2.85511 2.85599 2.86580 2.87063 2.87251 2.88717 2.90136 2.90800 2.92047 2.92505 2.93499 2.95075 2.96275 2.97606 2.98968 3.00677 3.01724 3.03490 3.04399 3.05960 3.07139 3.09123 3.11619 3.14186 3.20172 3.21920 3.25567 3.27054 3.31013 3.32062 3.35835 3.35978 3.37024 3.38096 3.42251 3.44038 3.46630 3.49874 3.52766 3.54728 3.57062 3.61228 3.63634 3.65097 3.67187 3.71232 3.75546 3.76999 3.79005 3.79277 3.82658 3.83746 3.84313 3.87602 3.87772 3.89524 3.89884 3.92424 3.95105 3.96558 3.98383 4.03002 4.03815 4.06729 4.09328 4.12205 4.12981 4.21256 4.21538 4.34973 4.46910 4.70300 4.78369 4.83602 4.89508 4.95079 4.98591 5.04948 5.09089 5.09488 5.17248 5.27550 5.33743 5.34585 5.44836 5.71358 5.83115 5.89775 23.61608 23.82349 23.84548 23.86969 23.88485 23.91279 23.91621 23.93950 23.94887 23.96263 23.98884 24.05739 24.09272 24.18091 35.52063 35.63906 35.69783 35.72926 49.92605 50.01202 50.05680 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 -0.339112 -0.077703 -0.321592 -0.202825 -0.236379 -0.287491 -0.594935 -0.146405 -0.193365 1.040325 -0.196125 0.399170 0.334778 -0.012946 -0.524846 -0.662710 -0.503161 -0.449752 -0.187849 0.116077 -0.092447 0.161242 0.136601 0.159762 0.174312 0.136209 0.151782 0.404048 0.170320 0.120682 0.137878 0.134502 0.141580 0.132497 0.131210 0.156752 0.157576 0.156470 0.375869 -0.00000 -9.91347737e-02 6.62782761e-01 1.22705559e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2520 1.6846 0.3119 1.7317 -107.7901 -125.8770 -126.8932 2.6052 1.9361 0.2021 12.3966 -5.6902 -6.7064 2.6052 1.9361 0.2021 21.0781 43.8975 -5.3662 -36.9244 24.9253 8.1103 -20.6779 6.9400 -3.1192 1.6930 -5477.2978 -3386.6867 -363.4380 -102.9064 65.7111 -110.3590 -11.3193 -9.2301 3.0943 -1313.2139 -1095.6331 -613.0407 23.9943 24.2148 -7.6190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.398866 4.121E-9 7.732E-6 8.8982743,-4.1225242,-4.7757501,-2.3594756,2.1424686,-0.2231503 C01 [X(C14H18N4O3)] 0.1124464 0.6718133 -0.0137108 -0.000007823 -0.000005916 -0.000006556 -0.000010555 -0.000023292 0.000006667 -0.000005174 0.000008463 0.000000943 0.000001996 0.000021342 0.000009696 0.000001657 -0.000010619 -0.000015189 0.000003206 -0.000000793 -0.000003914 0.000017333 0.000016254 0.000004697 -0.000000327 0.000015528 0.000007881 -0.000002855 0.000013380 -0.000010388 0.000008685 -0.000006022 -0.000002720 -0.000002541 -0.000011122 0.000008959 0.000004074 0.000007762 0.000006132 -0.000019119 -0.000023578 -0.000005255 0.000007117 0.000001275 0.000004840 -0.000004398 0.000000381 0.000000064 -0.000008430 -0.000000829 -0.000001429 -0.000006795 -0.000002686 -0.000005019 0.000006292 -0.000013691 0.000001852 -0.000002142 0.000012981 0.000000140 0.000007446 -0.000014186 -0.000002169 0.000005407 0.000034508 -0.000005881 -0.000001696 -0.000004606 -0.000003094 0.000000695 -0.000004517 -0.000003978 0.000001940 -0.000001036 0.000003912 0.000000150 -0.000004531 0.000003761 0.000002133 0.000001724 -0.000003492 -0.000000544 0.000002646 -0.000002654 0.000002922 0.000003526 0.000005982 -0.000001785 -0.000002830 -0.000001279 -0.000000618 0.000000674 0.000000465 0.000000733 0.000001608 0.000002235 0.000002133 -0.000000909 0.000000555 0.000001477 0.000002789 0.000000281 -0.000000846 -0.000000516 -0.000000153 -0.000000819 0.000000207 0.000000018 0.000000927 -0.000003789 -0.000000402 -0.000001869 -0.000005372 0.000001730 0.000000985 -0.000007091 0.000004234 0.000001026 0.000002879 -0.000001473 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-FRESNEDILLAS PAULAPLA Optimization benomyl CONF44 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 CONF44 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/CONF44/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 1.2166 1.3484 1.4365 1.2291 1.4148 1.3933 1.4509 1.4597 1.3431 1.0224 1.3899 1.3585 1.015 1.3119 1.3681 1.5362 1.5361 1.0946 1.097 1.0921 1.0907 1.4029 1.3911 1.5327 1.0952 1.0956 1.3874 1.3966 1.0781 1.3947 1.083 1.0937 1.0952 1.093 1.3989 1.0835 1.0834 1.0882 1.0917 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 38 115.6747 108.505 123.558 127.889 121.0793 120.2831 116.8185 110.6486 130.2017 119.148 118.6109 114.4312 108.2945 107.8063 109.4723 109.7355 106.8142 112.7387 107.0018 108.276 110.8604 110.0338 107.7454 106.7037 132.6031 120.6917 114.2967 108.2527 109.3009 109.3795 109.2356 106.0493 106.9478 130.8445 122.2074 107.1942 123.4949 129.3103 119.0434 126.3889 114.5595 117.2213 120.6853 122.0926 117.1103 121.1725 121.7173 111.9161 111.1843 110.935 107.8472 106.9017 107.8512 121.8378 118.7646 119.3975 120.9316 119.3729 119.6956 122.1702 109.8782 127.9517 105.3386 110.6961 110.7052 110.5325 110.5461 108.9949 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.0487 -179.9681 179.8616 -60.6394 60.3417 -0.2895 -179.8199 -177.9446 2.525 0.2266 -179.5272 177.7506 -2.0033 5.4099 -173.6124 -171.7721 9.2056 84.2621 -153.6044 -37.7154 -79.8929 42.2407 158.1296 8.952 -172.1098 173.6328 -7.429 -0.1051 179.6986 179.397 -0.7993 -0.0756 179.659 -179.6402 0.0945 179.1957 -0.5004 -179.6112 0.3707 54.209 -65.7243 175.1893 -68.1902 171.8765 52.7901 176.584 56.6507 -62.4357 59.1634 -178.6792 -63.5951 -179.0801 -56.9227 58.1614 -62.1559 60.0015 175.0856 0.2391 -179.5853 179.8371 0.0126 179.4525 -0.8637 -0.0244 179.6594 -66.1028 54.5757 174.5933 172.3579 -66.9636 53.054 56.6911 177.3696 -62.6128 -179.7998 0.1742 -0.0218 179.9522 0.0476 179.9314 -179.6314 0.2524 0.0443 -179.953 -179.9296 0.0732 -0.0593 179.9379 -179.9424 0.0549 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00137 0.00190 0.00238 0.00307 0.00310 0.00398 0.00451 0.00506 0.01109 0.01225 0.01333 0.01580 0.01651 0.01709 0.01812 0.01931 0.02025 0.02408 0.02734 0.02964 0.02982 0.03388 0.03449 0.03731 0.03820 0.03884 0.04076 0.04370 0.04541 0.04574 0.04832 0.04928 0.05624 0.07139 0.07347 0.08319 0.08334 0.08462 0.09607 0.10324 0.10882 0.10997 0.11561 0.12015 0.12029 0.12087 0.12247 0.12337 0.12834 0.13685 0.14235 0.15961 0.16340 0.17118 0.18668 0.18747 0.19222 0.19344 0.19349 0.21665 0.21928 0.22317 0.22698 0.23328 0.23439 0.23896 0.24635 0.25086 0.27031 0.27517 0.28222 0.29087 0.31051 0.31960 0.32346 0.32510 0.32744 0.32937 0.33076 0.33165 0.33355 0.33498 0.33550 0.33805 0.34081 0.34358 0.34495 0.35490 0.35650 0.35881 0.35934 0.36153 0.36797 0.37496 0.39198 0.39432 0.40314 0.40912 0.41945 0.44929 0.46067 0.46479 0.48182 0.50369 0.50773 0.51247 0.54309 0.75449 0.81196 0.83396 0.88669 Angle between quadratic step and forces= 73.83 degrees. 1 2 0.00046709 0.00000023 0.00000021 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 2.29903 2.54806 2.71453 2.32260 2.67352 2.63288 2.74190 2.75852 2.53817 1.93213 2.62659 2.56713 1.91814 2.47913 2.58525 2.90291 2.90283 2.06855 2.07303 2.06375 2.06111 2.65111 2.62873 2.89637 2.06957 2.07036 2.62189 2.63916 2.03740 2.63552 2.04664 2.06671 2.06969 2.06550 2.64353 2.04746 2.04741 2.05643 2.06294 2.06290 2.01890 1.89377 2.15649 2.23208 2.11323 2.09934 2.03887 1.93118 2.27245 2.07952 2.07015 1.99720 1.89010 1.88158 1.91065 1.91525 1.86426 1.96766 1.86753 1.88977 1.93488 1.92045 1.88051 1.86233 2.31436 2.10647 1.99485 1.88937 1.90766 1.90903 1.90652 1.85091 1.86659 2.28367 2.13292 1.87089 2.15539 2.25689 2.07770 2.20590 1.99944 2.04590 2.10636 2.13092 2.04396 2.11486 2.12437 1.95330 1.94053 1.93618 1.88229 1.86579 1.88236 2.12647 2.07283 2.08388 2.11065 2.08345 2.08908 2.13227 1.91774 2.23318 1.83850 1.93201 1.93217 1.92916 1.92939 1.90232 0.00085 -3.14104 3.13918 -1.05836 1.05316 -0.00505 -3.13845 -3.10572 0.04407 0.00396 -3.13334 3.10233 -0.03496 0.09442 -3.03011 -2.99799 0.16067 1.47065 -2.68090 -0.65826 -1.39439 0.73724 2.75988 0.15624 -3.00388 3.03046 -0.12966 -0.00183 3.13633 3.13107 -0.01395 -0.00132 3.13564 -3.13531 0.00165 3.12755 -0.00873 -3.13481 0.00647 0.94613 -1.14710 3.05763 -1.19014 2.99981 0.92136 3.08197 0.98874 -1.08971 1.03260 -3.11854 -1.10994 -3.12554 -0.99349 1.01511 -1.08483 1.04722 3.05582 0.00417 -3.13436 3.13875 0.00022 3.13204 -0.01507 -0.00043 3.13565 -1.15371 0.95253 3.04723 3.00821 -1.16874 0.92597 0.98945 3.09568 -1.09280 -3.13810 0.00304 -0.00038 3.14076 0.00083 3.14040 -3.13516 0.00440 0.00077 -3.14077 -3.14036 0.00128 -0.00104 3.14051 -3.14059 0.00096 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 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 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00067 -0.00071 -0.00054 -0.00050 0.00026 0.00030 -0.00009 -0.00008 0.00010 0.00012 0.00009 0.00012 -0.00008 -0.00005 0.00008 0.00005 0.00008 0.00008 -0.00009 -0.00008 -0.00003 -0.00011 -0.00011 -0.00005 -0.00007 -0.00006 -0.00001 -0.00025 -0.00023 -0.00024 -0.00022 -0.00020 -0.00021 -0.00026 -0.00025 -0.00026 0.00006 0.00004 -0.00000 -0.00002 -0.00007 -0.00008 0.00001 0.00000 -0.00003 -0.00001 -0.00002 -0.00007 -0.00005 -0.00005 -0.00003 -0.00002 -0.00002 -0.00000 -0.00001 0.00002 0.00001 -0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 2.29904 2.54805 2.71463 2.32262 2.67351 2.63282 2.74193 2.75847 2.53813 1.93214 2.62660 2.56713 1.91815 2.47917 2.58522 2.90288 2.90279 2.06857 2.07304 2.06377 2.06113 2.65112 2.62875 2.89636 2.06958 2.07037 2.62192 2.63914 2.03741 2.63552 2.04664 2.06672 2.06970 2.06551 2.64356 2.04747 2.04742 2.05643 2.06292 2.06290 2.01886 1.89378 2.15646 2.23209 2.11331 2.09939 2.03892 1.93117 2.27247 2.07952 2.07016 1.99719 1.89011 1.88159 1.91067 1.91526 1.86421 1.96768 1.86752 1.88980 1.93488 1.92046 1.88047 1.86232 2.31436 2.10647 1.99487 1.88939 1.90766 1.90902 1.90651 1.85089 1.86658 2.28369 2.13291 1.87091 2.15541 2.25686 2.07769 2.20593 1.99942 2.04590 2.10637 2.13089 2.04397 2.11486 2.12436 1.95333 1.94055 1.93619 1.88228 1.86576 1.88235 2.12647 2.07284 2.08387 2.11065 2.08345 2.08908 2.13227 1.91774 2.23318 1.83846 1.93200 1.93209 1.92922 1.92939 1.90240 0.00074 -3.14115 3.14051 -1.05698 1.05458 -0.00506 -3.13838 -3.10547 0.04439 0.00390 -3.13342 3.10201 -0.03531 0.09419 -3.03037 -2.99791 0.16070 1.47081 -2.68075 -0.65815 -1.39506 0.73657 2.75917 0.15570 -3.00438 3.03072 -0.12936 -0.00193 3.13626 3.13117 -0.01383 -0.00123 3.13576 -3.13539 0.00160 3.12764 -0.00868 -3.13473 0.00655 0.94604 -1.14719 3.05760 -1.19026 2.99970 0.92131 3.08190 0.98868 -1.08972 1.03235 -3.11877 -1.11018 -3.12576 -0.99369 1.01490 -1.08509 1.04698 3.05556 0.00423 -3.13431 3.13875 0.00020 3.13197 -0.01516 -0.00041 3.13565 -1.15374 0.95251 3.04721 3.00815 -1.16879 0.92591 0.98942 3.09567 -1.09282 -3.13810 0.00303 -0.00036 3.14077 0.00083 3.14040 -3.13515 0.00442 0.00077 -3.14078 -3.14036 0.00128 -0.00104 3.14051 -3.14059 0.00095 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000019 0.000004 0.002595 0.000467 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.190699e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1706.4772343827 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 -0.0378384207 0.000000 6.256423 0.000000 6.318862 2.256874 0.000000 2.302019 4.605533 4.151247 0.000000 2.285385 4.331244 5.035391 2.351445 0.000000 4.491585 4.160739 2.664997 2.214859 4.183428 0.000000 4.208090 2.223541 2.334594 2.383202 2.702257 2.413419 0.000000 3.494171 5.644749 6.798156 4.436880 2.494821 6.234927 4.598294 0.000000 2.836701 5.241827 6.313822 3.723145 1.459745 5.629928 3.998369 1.536155 0.000000 2.827958 5.723023 4.777144 1.414765 3.679144 2.244299 3.538090 5.609215 4.956325 0.000000 4.451164 4.765101 6.100031 4.695203 3.008380 6.048198 4.183723 1.536111 2.582897 5.941328 0.000000 4.175695 5.491045 4.041021 2.260673 4.589576 1.389934 3.541653 6.598883 5.982376 1.402905 6.664173 0.000000 3.612357 3.446864 2.758198 1.393258 2.873482 1.358466 1.311899 4.963231 4.315324 2.279025 4.815317 2.260315 0.000000 1.216596 5.048070 5.182005 1.450950 1.343140 3.630336 3.009011 3.248066 2.441135 2.525125 3.880729 3.657795 2.555273 0.000000 2.896787 7.080009 6.156518 2.569243 4.479710 3.566565 4.872103 6.154794 5.537553 1.391066 6.730263 2.428045 3.651273 3.164262 0.000000 5.250982 6.680140 4.956899 3.590738 5.938638 2.525744 4.864716 7.893047 7.304201 2.442952 7.977337 1.387446 3.618603 4.919739 2.852506 0.000000 5.505734 4.315412 6.113723 5.490241 3.597670 6.615094 4.396077 2.578034 3.123520 6.850810 1.532691 7.444083 5.345730 4.762642 7.779618 8.804522 0.000000 4.276194 8.026288 6.776879 3.760156 5.836595 4.112399 5.886307 7.513781 6.931046 2.379670 8.022162 2.746200 4.591466 4.539427 1.396581 2.430565 9.082050 0.000000 5.266957 7.862259 6.281950 4.156563 6.448980 3.722116 5.889490 8.276984 7.696776 2.771260 8.569352 2.373536 4.585321 5.255704 2.443057 1.394660 9.535045 1.398895 0.000000 5.567395 1.348377 1.229067 3.614980 4.000833 2.831610 1.368055 5.688344 5.192763 4.562657 4.999336 4.186900 2.304673 4.374553 5.946964 5.341140 4.941442 6.794137 6.548735 0.000000 7.672285 1.436468 2.637429 5.915633 5.766364 5.098967 3.549110 6.964886 6.633218 6.920097 5.949949 6.483134 4.654320 6.463159 8.302692 7.534986 5.338879 9.138489 8.811896 2.357951 0.000000 3.041546 6.214527 7.063861 4.267170 2.797514 6.150002 4.889453 1.094631 2.147942 5.243859 2.163076 6.315373 4.992308 3.086450 5.612242 7.521724 3.508379 6.927723 7.769103 6.055107 7.556603 0.000000 4.294650 6.474265 7.794639 5.469436 3.412333 7.310716 5.603201 1.097000 2.143322 6.621389 2.168203 7.658996 6.023007 4.200837 7.076431 8.946177 2.847373 8.442998 9.276705 6.649596 7.744309 1.759643 0.000000 3.798036 5.060640 6.426936 4.400873 2.062957 6.112763 4.208096 2.178809 1.092090 5.706602 2.894715 6.622620 4.767203 3.267895 6.387722 7.974437 2.863261 7.769466 8.463155 5.245112 6.377605 3.060765 2.463794 0.000000 2.547201 6.201409 7.104880 4.013372 2.078229 6.101357 4.772855 2.167332 1.090692 5.056508 3.512805 6.236356 4.865611 2.595522 5.381817 7.480061 4.137158 6.769499 7.689602 6.040461 7.608743 2.433091 2.488288 1.763053 0.000000 5.133001 5.558735 6.837248 5.497503 4.001177 6.789949 5.074275 2.147756 3.502707 6.639866 1.095170 7.352190 5.641773 4.710470 7.347793 8.606062 2.159284 8.592802 9.152314 5.807371 6.635182 2.451697 2.476805 3.868726 4.301891 0.000000 4.132118 4.096585 5.168353 3.935552 2.718860 5.078222 3.341041 2.161591 2.856236 5.147188 1.095589 5.739328 3.917038 3.405411 6.044536 7.034389 2.157752 7.272995 7.702203 4.142504 5.309870 2.475911 3.067531 3.308147 3.811576 1.750185 0.000000 3.154309 3.310456 4.161819 2.445833 1.022440 3.778094 1.853160 2.991324 2.163677 3.859656 2.999644 4.480518 2.420917 2.022020 4.901099 5.866530 3.301009 6.177672 6.583064 3.057970 4.744926 3.442774 3.926063 2.402170 2.986568 4.040179 2.527420 0.000000 2.311049 7.505327 6.862641 2.901230 4.299854 4.394536 5.284217 5.725758 5.122813 2.151325 6.517203 3.407869 4.195512 2.972457 1.078147 3.930618 7.628356 2.170895 3.427423 6.488265 8.811323 5.114763 6.547972 6.027794 4.788864 7.106259 5.980140 4.924193 0.000000 6.250590 6.830037 4.864485 4.414508 6.723426 2.859797 5.272275 8.701662 8.131276 3.425619 8.644721 2.157212 4.146321 5.812714 3.935499 1.083035 9.384631 3.420324 2.169384 5.484072 7.500359 8.382572 9.774696 8.739312 8.388379 9.263567 7.651136 6.520457 5.013587 0.000000 5.293469 3.623090 5.509515 5.059544 3.140478 6.107385 3.771131 2.908396 2.881382 6.465828 2.190099 7.004998 4.816085 4.416088 7.469424 8.385533 1.093657 8.768755 9.171280 4.295505 4.710855 3.888188 3.307393 2.392205 3.922819 3.079677 2.499048 2.678876 7.376211 8.940414 0.000000 6.041539 5.273273 7.151453 6.330406 4.238055 7.608194 5.383339 2.811028 3.415500 7.689805 2.182179 8.381642 6.305440 5.435517 8.527169 9.749297 1.095232 9.868137 10.413328 5.960764 6.239768 3.809067 2.642284 2.990359 4.278390 2.556799 3.076506 4.103386 8.267739 10.373759 1.769131 0.000000 6.331664 4.139934 6.011626 6.042855 4.416806 6.862920 4.648837 3.518182 4.145988 7.374225 2.177382 7.805339 5.692310 5.514789 8.390485 9.134170 1.093016 9.631937 9.963364 4.920836 4.936510 4.324551 3.811636 3.908811 5.185213 2.463811 2.521537 3.950412 8.339738 9.615981 1.756655 1.768659 0.000000 4.784412 9.064587 7.859034 4.681615 6.593954 5.194216 6.898504 8.117138 7.563117 3.362484 8.748928 3.829594 5.619793 5.264726 2.140244 3.404496 9.874197 1.083471 2.149137 7.852035 10.202181 7.450972 8.979692 8.439225 7.273269 9.271906 8.065779 7.040716 2.491038 4.308305 9.601753 10.604380 10.472160 0.000000 6.289389 8.805258 7.094858 5.238204 7.531699 4.644630 6.901414 9.333752 8.771004 3.854551 9.619120 3.360643 5.609276 6.330576 3.415869 2.145048 10.598891 2.152305 1.083445 7.473227 9.679979 8.792508 10.327799 9.541957 8.737423 10.171143 8.738834 7.659562 4.314303 2.495567 10.241633 11.485399 11.003652 2.467465 0.000000 8.174277 2.018575 3.696167 6.621209 6.110230 6.050413 4.241223 7.033702 6.770735 7.733348 5.951136 7.418321 5.454634 6.977754 9.096003 8.528560 5.090148 10.014747 9.772448 3.233906 1.088214 7.739984 7.691849 6.375752 7.781670 6.596576 5.481870 5.104127 9.518879 8.544721 4.485791 5.872573 4.590426 11.062799 10.671513 0.000000 8.021356 2.088915 2.634702 6.185534 6.264203 5.157347 3.914073 7.335336 7.172889 7.081896 6.205180 6.528347 4.884763 6.839598 8.462266 7.486636 5.745394 9.212320 8.793938 2.663431 1.091663 7.824185 8.157780 7.040694 8.167037 6.758601 5.468248 5.266478 9.032927 7.364988 5.285312 6.703176 5.216708 10.282066 9.612158 1.791442 0.000000 8.072643 2.089009 2.631447 6.190807 6.240178 5.156742 3.912615 7.710558 7.201146 7.089500 6.824086 6.532119 4.885406 6.858491 8.471714 7.489289 6.222039 9.220436 8.799216 2.661449 1.091641 8.294586 8.507008 6.914457 8.107615 7.580092 6.168855 5.230017 9.045348 7.364410 5.483531 7.094990 5.914441 10.291471 9.616846 1.791571 1.777405 0.000000 5.464029 3.917212 1.994191 3.169570 4.917717 1.015038 2.687050 6.915691 6.352249 3.241149 6.546269 2.187134 2.054011 4.535441 4.524559 2.965266 6.966041 4.922181 4.307700 2.580228 4.603195 6.908572 7.988427 6.734066 6.916132 7.267522 5.543071 4.350279 5.392016 2.925163 6.429981 7.997597 7.076993 6.003219 5.100838 5.630468 4.561561 4.558518 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3799304 0.2339715 0.1513238 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= 7.48D-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= 589 589 589 589 589 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.398865958696 -989.398865959 1 9.853630940041e+02 -5.720422356390e+03 2.039221000465e+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. 12085 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= 780000000 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 75.31% of shell-pairs survive, threshold= 0.20 IRatSp=75. 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= 3.02D+02 1.02D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 7.00D+01 1.79D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 6.80D-01 9.15D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 3.39D-03 3.77D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 8.54D-06 2.20D-04. 100 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 1.35D-08 7.91D-06. 36 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 1.63D-11 4.66D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 2.05D-14 2.39D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 724 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.06 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 289.457 -21.793 224.858 11.378 6.930 127.860 390.920 -30.753 342.553 24.778 13.505 197.843 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26859.300S Wed Mar 16 11:31:10 2022 -19.16907 -19.11199 -19.10172 -14.39801 -14.38482 -14.33732 -14.31486 -10.32676 -10.31949 -10.31922 -10.23835 -10.23652 -10.22677 -10.20717 -10.19660 -10.18974 -10.18932 -10.18588 -10.16831 -10.16609 -10.15826 -1.11796 -1.08515 -1.05255 -1.02280 -0.95062 -0.93461 -0.92420 -0.86654 -0.79857 -0.77098 -0.76768 -0.73919 -0.72959 -0.69715 -0.66229 -0.65183 -0.63786 -0.60200 -0.59799 -0.57133 -0.55862 -0.54971 -0.54912 -0.52692 -0.51053 -0.49020 -0.48616 -0.48025 -0.47094 -0.46670 -0.46127 -0.45651 -0.45288 -0.43917 -0.43429 -0.43371 -0.41725 -0.39840 -0.39497 -0.38937 -0.38646 -0.37504 -0.37475 -0.37127 -0.34584 -0.33846 -0.33740 -0.33283 -0.32920 -0.31266 -0.30841 -0.29126 -0.28020 -0.26903 -0.25627 -0.23425 -0.04715 -0.02476 -0.00820 -0.00465 0.00368 0.00968 0.01507 0.01964 0.02249 0.02489 0.03699 0.04050 0.04192 0.04329 0.04728 0.04860 0.05287 0.06200 0.06436 0.06623 0.06871 0.07444 0.07757 0.07800 0.08643 0.08836 0.09107 0.09561 0.09936 0.10535 0.11134 0.11603 0.11802 0.12055 0.12319 0.12708 0.12849 0.13237 0.13557 0.13991 0.14111 0.14544 0.15132 0.15278 0.15536 0.15685 0.16014 0.16084 0.16572 0.17361 0.17454 0.17536 0.17992 0.18157 0.18638 0.18919 0.19038 0.19506 0.19668 0.19770 0.20020 0.20397 0.20844 0.21109 0.21162 0.21360 0.21959 0.22116 0.22270 0.22627 0.22818 0.23177 0.23427 0.23990 0.24301 0.25018 0.25324 0.25521 0.26043 0.26187 0.26446 0.26542 0.27014 0.27347 0.27641 0.28318 0.28877 0.29331 0.29518 0.29804 0.30270 0.30707 0.30795 0.31110 0.31642 0.31788 0.32183 0.32371 0.32424 0.33619 0.33896 0.34098 0.34402 0.34756 0.35423 0.35864 0.35928 0.36949 0.37452 0.38137 0.38752 0.39769 0.40242 0.40678 0.41579 0.42131 0.42871 0.43499 0.44025 0.44962 0.45632 0.45953 0.46256 0.47145 0.48603 0.49043 0.49910 0.50282 0.51059 0.51694 0.52002 0.52479 0.53322 0.53594 0.53690 0.54099 0.55178 0.56611 0.56958 0.57475 0.57634 0.57958 0.59301 0.59646 0.60337 0.61080 0.61317 0.61756 0.62506 0.62713 0.64037 0.64769 0.65267 0.65796 0.66265 0.66618 0.67369 0.68014 0.68362 0.68958 0.69540 0.70388 0.70564 0.71358 0.71828 0.72025 0.72615 0.73080 0.73216 0.74312 0.74781 0.74956 0.75832 0.76645 0.76972 0.77831 0.78100 0.79358 0.81103 0.81412 0.81618 0.82960 0.84224 0.85011 0.85860 0.87053 0.87202 0.88904 0.89794 0.90400 0.91395 0.91735 0.92317 0.93523 0.94787 0.95832 0.96862 0.97424 0.98893 0.99339 1.00443 1.00642 1.01153 1.02175 1.02812 1.03581 1.04509 1.05593 1.06891 1.07417 1.07804 1.08190 1.08948 1.09439 1.10882 1.11393 1.12407 1.12884 1.13969 1.14509 1.14943 1.15675 1.16490 1.17858 1.18598 1.19896 1.21784 1.22744 1.24738 1.26004 1.27139 1.29418 1.30207 1.30987 1.31299 1.35081 1.36028 1.36532 1.37225 1.38920 1.39980 1.40248 1.41372 1.42641 1.43458 1.45368 1.45953 1.48421 1.49973 1.50572 1.51681 1.52127 1.53448 1.54362 1.54842 1.54958 1.55618 1.55779 1.56171 1.57045 1.58203 1.58833 1.59307 1.59467 1.61240 1.61787 1.62951 1.63134 1.64565 1.65478 1.65789 1.66090 1.67790 1.68338 1.69299 1.69695 1.70176 1.71485 1.71899 1.72681 1.73672 1.73853 1.74248 1.74811 1.75402 1.77540 1.78915 1.79312 1.81071 1.81228 1.82606 1.84471 1.84651 1.86501 1.87057 1.87245 1.88516 1.88742 1.89371 1.89880 1.90221 1.91886 1.93571 1.94819 1.97201 1.97662 1.98844 1.99458 2.00577 2.01834 2.02785 2.05185 2.05872 2.09144 2.09455 2.10548 2.11821 2.12755 2.12826 2.14874 2.17187 2.18012 2.19209 2.19814 2.20425 2.21387 2.24352 2.26206 2.27549 2.29164 2.30488 2.31685 2.32594 2.34587 2.35450 2.36949 2.38561 2.40233 2.41710 2.42457 2.43371 2.45841 2.46658 2.48058 2.49099 2.49583 2.51728 2.52136 2.52735 2.53395 2.54028 2.54531 2.55988 2.56611 2.57629 2.59104 2.60954 2.61568 2.62263 2.63074 2.65288 2.66294 2.67223 2.67851 2.69187 2.70265 2.71040 2.71284 2.72499 2.72711 2.73408 2.75276 2.76663 2.77362 2.79402 2.80240 2.80923 2.81379 2.81889 2.82203 2.82586 2.84264 2.85511 2.85599 2.86580 2.87063 2.87251 2.88717 2.90136 2.90800 2.92047 2.92505 2.93499 2.95075 2.96275 2.97606 2.98968 3.00677 3.01724 3.03490 3.04399 3.05960 3.07139 3.09123 3.11619 3.14186 3.20172 3.21920 3.25567 3.27054 3.31013 3.32062 3.35835 3.35978 3.37024 3.38096 3.42251 3.44038 3.46630 3.49874 3.52766 3.54728 3.57062 3.61228 3.63634 3.65097 3.67187 3.71232 3.75546 3.76999 3.79005 3.79277 3.82658 3.83746 3.84313 3.87602 3.87772 3.89524 3.89884 3.92424 3.95105 3.96558 3.98383 4.03002 4.03815 4.06729 4.09328 4.12205 4.12981 4.21256 4.21538 4.34973 4.46910 4.70300 4.78369 4.83602 4.89508 4.95079 4.98591 5.04948 5.09089 5.09488 5.17248 5.27550 5.33743 5.34585 5.44836 5.71358 5.83115 5.89775 23.61608 23.82349 23.84548 23.86969 23.88485 23.91279 23.91621 23.93950 23.94887 23.96263 23.98884 24.05739 24.09272 24.18091 35.52063 35.63906 35.69783 35.72926 49.92605 50.01202 50.05680 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 -0.339112 -0.077703 -0.321591 -0.202825 -0.236379 -0.287491 -0.594935 -0.146405 -0.193365 1.040325 -0.196125 0.399170 0.334778 -0.012946 -0.524846 -0.662711 -0.503161 -0.449751 -0.187849 0.116077 -0.092447 0.161242 0.136601 0.159762 0.174312 0.136209 0.151782 0.404048 0.170320 0.120682 0.137878 0.134502 0.141580 0.132497 0.131211 0.156752 0.157576 0.156470 0.375869 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 -0.339112 -0.077703 -0.321591 -0.202825 0.167669 0.088377 -0.594935 0.151438 0.140709 1.040325 0.091866 0.399170 0.334778 -0.012946 -0.354526 -0.542029 -0.089201 -0.317255 -0.056638 0.116077 0.378351 -0.00000 -9.91335931e-02 6.62780399e-01 1.22705943e-01 2.89456854e+02 -2.17925628e+01 2.24858497e+02 1.13783778e+01 6.92963333e+00 1.27859681e+02 -0.0003 0.0003 0.0006 1.2326 2.9815 3.3114 16.2975 25.6332 47.3818 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 16.0968 25.6094 47.3777 52.1486 62.5126 78.4988 91.3474 99.8041 123.1938 132.3602 157.8169 176.8510 217.9944 245.3571 258.2762 271.4430 286.7948 304.6069 321.5765 349.8857 364.7005 401.5512 414.5025 419.4702 432.5753 538.1732 556.5864 575.1793 634.9182 652.9456 665.3953 712.2746 735.0417 741.0697 748.2745 752.6567 760.1106 764.9096 789.0959 801.2943 806.2723 841.8588 866.5427 869.2045 893.7515 946.9274 951.9086 959.4085 969.4266 991.2769 998.7418 1038.0108 1051.1072 1077.0049 1106.7135 1130.7872 1139.6087 1147.3745 1160.2923 1174.8410 1188.2854 1209.1429 1216.0043 1238.9804 1264.8710 1272.4358 1288.1172 1294.7704 1327.7702 1338.7863 1357.8067 1372.0877 1387.2239 1398.2966 1404.7088 1414.7473 1420.6566 1474.7034 1483.6412 1484.1045 1492.1196 1496.8932 1499.0017 1499.4716 1505.5940 1511.2511 1512.4455 1612.7578 1638.6217 1646.1621 1664.5268 1687.2147 1780.3151 3011.8212 3016.7703 3019.8576 3040.6050 3046.8830 3052.9692 3067.7944 3081.0482 3087.5487 3108.7066 3111.0265 3147.7308 3172.7124 3185.6436 3196.4262 3251.5478 3358.2276 3538.6539 3.8632 3.9794 3.2765 4.8189 5.1494 4.6198 4.1085 4.6566 3.2447 2.4546 1.4966 1.7034 5.5289 2.6058 4.9655 4.3888 2.5862 3.4222 5.1921 6.1664 2.9604 5.2849 5.9409 2.4867 3.3028 2.6691 6.2969 4.0379 6.4443 6.4041 1.1258 3.9506 3.8896 1.9437 2.1857 2.5096 1.7026 3.3043 2.9223 3.6012 4.1452 2.9549 1.3604 1.5307 3.9967 3.0687 1.3515 2.1102 4.1504 1.2740 2.3120 2.1348 2.1862 2.9685 3.5347 2.0484 2.2305 2.1653 2.7854 1.2769 1.1385 1.5759 2.0481 2.4039 1.3434 2.3629 1.3694 3.5333 2.0922 1.3100 3.4151 1.3546 1.4010 3.5536 1.3547 6.1920 1.2475 1.2286 1.0712 1.0476 1.0814 1.1000 1.0571 2.4513 1.0767 2.8247 1.0635 1.5712 6.8931 7.5293 6.5573 8.5384 10.1723 1.0638 1.0415 1.0590 1.0301 1.0983 1.0813 1.0793 1.1007 1.1003 1.1050 1.1069 1.1059 1.0868 1.0914 1.0966 1.0934 1.0831 1.0818 0.0006 0.0015 0.0043 0.0077 0.0119 0.0168 0.0202 0.0273 0.0290 0.0253 0.0220 0.0314 0.1548 0.0924 0.1952 0.1905 0.1253 0.1871 0.3163 0.4448 0.2320 0.5021 0.6014 0.2578 0.3641 0.4555 1.1493 0.7871 1.5306 1.6087 0.2937 1.1809 1.2382 0.6289 0.7211 0.8376 0.5796 1.1391 1.0721 1.3623 1.5877 1.2339 0.6019 0.6814 1.8810 1.6212 0.7215 1.1444 2.2981 0.7376 1.3588 1.3552 1.4231 2.0287 2.5508 1.5432 1.7067 1.6795 2.2094 1.0384 0.9472 1.3575 1.7843 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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 -989.398866 2.911E-9 7.728E-6 0.3184442 0.3383183 -989.0605477 -989.0596035 -989.1313986 8.8982704,-4.1225147,-4.7757557,-2.3594606,2.1424687,-0.223147 C01 [X(C14H18N4O3)] 0.1124453 0.6718111 -0.0137116 -0.8950783 -0.1131695 -0.0922896 -0.2640275 -1.1668675 -0.119559 -0.1638713 -0.1116965 -0.3865931 -1.8021454 -0.8183103 -0.3327539 -0.5135565 -0.9052463 -0.1340381 -0.3145869 -0.1852335 -0.3578702 -0.7884668 0.2196156 -0.0765502 -0.1545503 -1.3857457 -0.0767804 -0.0879993 0.0401815 -0.3772046 -1.1100902 0.2824668 -0.1627325 0.1357045 -1.5499789 -0.0745466 -0.194254 0.0049205 -0.1236721 -1.309047 0.2929425 -0.0780369 0.275114 -0.7508387 -0.0404169 -0.3146875 0.0191757 -0.4740275 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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 CONF44 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 1706.4772343827 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 -0.0378384207 0.000000 6.256423 0.000000 6.318862 2.256874 0.000000 2.302019 4.605533 4.151247 0.000000 2.285385 4.331244 5.035391 2.351445 0.000000 4.491585 4.160739 2.664997 2.214859 4.183428 0.000000 4.208090 2.223541 2.334594 2.383202 2.702257 2.413419 0.000000 3.494171 5.644749 6.798156 4.436880 2.494821 6.234927 4.598294 0.000000 2.836701 5.241827 6.313822 3.723145 1.459745 5.629928 3.998369 1.536155 0.000000 2.827958 5.723023 4.777144 1.414765 3.679144 2.244299 3.538090 5.609215 4.956325 0.000000 4.451164 4.765101 6.100031 4.695203 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1.091641 8.294586 8.507008 6.914457 8.107615 7.580092 6.168855 5.230017 9.045348 7.364410 5.483531 7.094990 5.914441 10.291471 9.616846 1.791571 1.777405 0.000000 5.464029 3.917212 1.994191 3.169570 4.917717 1.015038 2.687050 6.915691 6.352249 3.241149 6.546269 2.187134 2.054011 4.535441 4.524559 2.965266 6.966041 4.922181 4.307700 2.580228 4.603195 6.908572 7.988427 6.734066 6.916132 7.267522 5.543071 4.350279 5.392016 2.925163 6.429981 7.997597 7.076993 6.003219 5.100838 5.630468 4.561561 4.558518 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3799304 0.2339715 0.1513238 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= 7.48D-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= 589 589 589 589 589 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.398865958745 -989.398865959 1 9.853630934408e+02 -5.720422358920e+03 2.039221003559e+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. PT179.600S Wed Mar 16 11:31:33 2022 -19.16907 -19.11199 -19.10172 -14.39801 -14.38482 -14.33732 -14.31486 -10.32676 -10.31949 -10.31922 -10.23835 -10.23652 -10.22677 -10.20717 -10.19660 -10.18974 -10.18932 -10.18588 -10.16831 -10.16609 -10.15826 -1.11796 -1.08515 -1.05255 -1.02280 -0.95062 -0.93461 -0.92420 -0.86654 -0.79857 -0.77098 -0.76768 -0.73919 -0.72959 -0.69715 -0.66229 -0.65183 -0.63786 -0.60200 -0.59799 -0.57133 -0.55862 -0.54971 -0.54912 -0.52692 -0.51053 -0.49020 -0.48616 -0.48025 -0.47094 -0.46670 -0.46127 -0.45651 -0.45288 -0.43917 -0.43429 -0.43371 -0.41725 -0.39840 -0.39497 -0.38937 -0.38646 -0.37504 -0.37475 -0.37127 -0.34584 -0.33846 -0.33740 -0.33283 -0.32920 -0.31266 -0.30841 -0.29126 -0.28020 -0.26903 -0.25627 -0.23425 -0.04715 -0.02476 -0.00820 -0.00465 0.00368 0.00968 0.01507 0.01964 0.02249 0.02489 0.03699 0.04050 0.04192 0.04329 0.04728 0.04860 0.05287 0.06200 0.06436 0.06623 0.06871 0.07444 0.07757 0.07800 0.08643 0.08836 0.09107 0.09561 0.09936 0.10535 0.11134 0.11603 0.11802 0.12055 0.12319 0.12708 0.12849 0.13237 0.13557 0.13991 0.14111 0.14544 0.15132 0.15278 0.15536 0.15685 0.16014 0.16084 0.16572 0.17361 0.17454 0.17536 0.17992 0.18157 0.18638 0.18919 0.19038 0.19506 0.19668 0.19770 0.20020 0.20397 0.20844 0.21109 0.21162 0.21360 0.21959 0.22116 0.22270 0.22627 0.22818 0.23177 0.23427 0.23990 0.24301 0.25018 0.25324 0.25521 0.26043 0.26187 0.26446 0.26542 0.27014 0.27347 0.27641 0.28318 0.28877 0.29331 0.29518 0.29804 0.30270 0.30707 0.30795 0.31110 0.31642 0.31788 0.32183 0.32371 0.32424 0.33619 0.33896 0.34098 0.34402 0.34756 0.35423 0.35864 0.35928 0.36949 0.37452 0.38137 0.38752 0.39769 0.40242 0.40678 0.41579 0.42131 0.42871 0.43499 0.44025 0.44962 0.45632 0.45953 0.46256 0.47145 0.48603 0.49043 0.49910 0.50282 0.51059 0.51694 0.52002 0.52479 0.53322 0.53594 0.53690 0.54099 0.55178 0.56611 0.56958 0.57475 0.57634 0.57958 0.59301 0.59646 0.60337 0.61080 0.61317 0.61756 0.62506 0.62713 0.64037 0.64769 0.65267 0.65796 0.66265 0.66618 0.67369 0.68014 0.68362 0.68958 0.69540 0.70388 0.70564 0.71358 0.71828 0.72025 0.72615 0.73080 0.73216 0.74312 0.74781 0.74956 0.75832 0.76645 0.76972 0.77831 0.78100 0.79358 0.81103 0.81412 0.81618 0.82960 0.84224 0.85011 0.85860 0.87053 0.87202 0.88904 0.89794 0.90400 0.91395 0.91735 0.92317 0.93523 0.94787 0.95832 0.96862 0.97424 0.98893 0.99339 1.00443 1.00642 1.01153 1.02175 1.02812 1.03581 1.04509 1.05593 1.06891 1.07417 1.07804 1.08190 1.08948 1.09439 1.10882 1.11393 1.12407 1.12884 1.13969 1.14509 1.14943 1.15675 1.16490 1.17858 1.18598 1.19896 1.21784 1.22744 1.24738 1.26004 1.27139 1.29418 1.30207 1.30987 1.31299 1.35081 1.36028 1.36532 1.37225 1.38920 1.39980 1.40248 1.41372 1.42641 1.43458 1.45368 1.45953 1.48421 1.49973 1.50572 1.51681 1.52127 1.53448 1.54362 1.54842 1.54958 1.55618 1.55779 1.56171 1.57045 1.58203 1.58833 1.59307 1.59467 1.61240 1.61787 1.62951 1.63134 1.64565 1.65478 1.65789 1.66090 1.67790 1.68338 1.69299 1.69695 1.70176 1.71485 1.71899 1.72681 1.73672 1.73853 1.74248 1.74811 1.75402 1.77540 1.78915 1.79312 1.81071 1.81228 1.82606 1.84471 1.84651 1.86501 1.87057 1.87245 1.88516 1.88742 1.89371 1.89880 1.90221 1.91886 1.93571 1.94819 1.97201 1.97662 1.98844 1.99458 2.00577 2.01834 2.02785 2.05185 2.05872 2.09144 2.09455 2.10548 2.11821 2.12755 2.12826 2.14874 2.17187 2.18012 2.19209 2.19814 2.20425 2.21387 2.24352 2.26206 2.27549 2.29164 2.30488 2.31685 2.32594 2.34587 2.35450 2.36949 2.38561 2.40233 2.41710 2.42457 2.43371 2.45841 2.46658 2.48058 2.49099 2.49583 2.51728 2.52136 2.52735 2.53395 2.54028 2.54531 2.55988 2.56611 2.57629 2.59104 2.60954 2.61568 2.62263 2.63074 2.65288 2.66294 2.67223 2.67851 2.69187 2.70265 2.71040 2.71284 2.72499 2.72711 2.73408 2.75276 2.76663 2.77362 2.79402 2.80240 2.80923 2.81379 2.81889 2.82203 2.82586 2.84264 2.85511 2.85599 2.86580 2.87063 2.87251 2.88717 2.90136 2.90800 2.92047 2.92505 2.93499 2.95075 2.96275 2.97606 2.98968 3.00677 3.01724 3.03490 3.04399 3.05960 3.07139 3.09123 3.11619 3.14186 3.20172 3.21920 3.25567 3.27054 3.31013 3.32062 3.35835 3.35978 3.37024 3.38096 3.42251 3.44038 3.46630 3.49874 3.52766 3.54728 3.57062 3.61228 3.63634 3.65097 3.67187 3.71232 3.75546 3.76999 3.79005 3.79277 3.82658 3.83746 3.84313 3.87602 3.87772 3.89524 3.89884 3.92424 3.95105 3.96558 3.98383 4.03002 4.03815 4.06729 4.09328 4.12205 4.12981 4.21256 4.21538 4.34973 4.46910 4.70300 4.78369 4.83602 4.89508 4.95079 4.98591 5.04948 5.09089 5.09488 5.17248 5.27550 5.33743 5.34585 5.44836 5.71358 5.83115 5.89775 23.61608 23.82349 23.84548 23.86969 23.88485 23.91279 23.91621 23.93950 23.94887 23.96263 23.98884 24.05739 24.09272 24.18091 35.52063 35.63906 35.69783 35.72926 49.92605 50.01202 50.05680 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 -0.339112 -0.077703 -0.321592 -0.202825 -0.236378 -0.287491 -0.594935 -0.146405 -0.193365 1.040325 -0.196125 0.399170 0.334778 -0.012946 -0.524847 -0.662710 -0.503161 -0.449752 -0.187849 0.116077 -0.092447 0.161242 0.136601 0.159762 0.174312 0.136209 0.151782 0.404048 0.170320 0.120682 0.137878 0.134502 0.141579 0.132497 0.131210 0.156752 0.157576 0.156470 0.375869 -0.00000 -0.2520 1.6846 0.3119 1.7317 -107.7902 -125.8770 -126.8932 2.6052 1.9361 0.2021 12.3966 -5.6902 -6.7064 2.6052 1.9361 0.2021 21.0780 43.8975 -5.3662 -36.9244 24.9253 8.1103 -20.6779 6.9400 -3.1192 1.6930 -5477.2981 -3386.6871 -363.4380 -102.9062 65.7111 -110.3589 -11.3194 -9.2301 3.0944 -1313.2140 -1095.6332 -613.0407 23.9943 24.2148 -7.6190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS PAULAPLA 16-Mar-2022 0 Wavefunction benomyl CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.398866 RMSD=5.874e-09 Dipole=0.112448,0.6718159,-0.0137101 Quadrupole=8.8982776,-4.1225339,-4.7757437,-2.3594927,2.1424693,-0.2231543 PG=C01 [X(C14H18N4O3)] 0 -0.6515548465 -2.7993722639 -0.0274203043 0 2.5939272356 2.4670029658 0.9079733653 0 0.5712736184 3.3781525457 0.4930519657 0 -0.8374378362 -0.512575261 0.1604561402 0 1.1715173962 -1.6177652488 0.6819436895 0 -1.3949436096 1.629149492 0.0721127943 0 0.9026667042 1.0679601737 0.5523700489 0 2.7750509583 -2.941971455 -0.6962034205 0 2.0979038249 -2.7458104127 0.6686281822 0 -2.2183069398 -0.4478084124 -0.1404866206 0 3.486506865 -1.6929274927 -1.2378279188 0 -2.5569138896 0.9127342573 -0.1895957546 0 -0.350366228 0.7869068657 0.2840477372 0 -0.0947510597 -1.7553913917 0.2557402253 0 -3.1810509604 -1.4274877795 -0.3605257292 0 -3.8484613073 1.3442118261 -0.4555645347 0 4.5936315936 -1.1525648121 -0.3260023427 0 -4.4820376086 -0.995963271 -0.6282161644 0 -4.8138060814 0.3621658115 -0.6764056776 0 1.276233504 2.3814227305 0.6350638329 0 3.1204601352 3.7985231645 1.0231176883 0 2.0150486747 -3.2686823276 -1.4130529037 0 3.4939762703 -3.7648164143 -0.598825532 0 2.8400545651 -2.5587552571 1.4476551541 0 1.5458023983 -3.6450808857 0.9445015075 0 3.9098188654 -1.9371854337 -2.2179006191 0 2.747664989 -0.9036442992 -1.4151946064 0 1.5231463323 -0.6629876874 0.7826433748 0 -2.9195837438 -2.4729481315 -0.3281540056 0 -4.0914340973 2.3991192124 -0.488713937 0 4.1947961153 -0.7702531195 0.6178477653 0 5.3269301013 -1.9310230454 -0.0897610533 0 5.124945274 -0.3258940618 -0.804546221 0 -5.2515705919 -1.7380069996 -0.8045656844 0 -5.8342943352 0.658205673 -0.8881058902 0 4.1784542678 3.6716044892 1.2439095382 0 2.9874395343 4.3480916732 0.0893037745 0 2.6233818623 4.3417763525 1.8290142203 0 -1.2385970556 2.6311717592 0.1146513781 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 CONF44 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 1706.4772343827 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 -0.0378384207 0.000000 6.256423 0.000000 6.318862 2.256874 0.000000 2.302019 4.605533 4.151247 0.000000 2.285385 4.331244 5.035391 2.351445 0.000000 4.491585 4.160739 2.664997 2.214859 4.183428 0.000000 4.208090 2.223541 2.334594 2.383202 2.702257 2.413419 0.000000 3.494171 5.644749 6.798156 4.436880 2.494821 6.234927 4.598294 0.000000 2.836701 5.241827 6.313822 3.723145 1.459745 5.629928 3.998369 1.536155 0.000000 2.827958 5.723023 4.777144 1.414765 3.679144 2.244299 3.538090 5.609215 4.956325 0.000000 4.451164 4.765101 6.100031 4.695203 3.008380 6.048198 4.183723 1.536111 2.582897 5.941328 0.000000 4.175695 5.491045 4.041021 2.260673 4.589576 1.389934 3.541653 6.598883 5.982376 1.402905 6.664173 0.000000 3.612357 3.446864 2.758198 1.393258 2.873482 1.358466 1.311899 4.963231 4.315324 2.279025 4.815317 2.260315 0.000000 1.216596 5.048070 5.182005 1.450950 1.343140 3.630336 3.009011 3.248066 2.441135 2.525125 3.880729 3.657795 2.555273 0.000000 2.896787 7.080009 6.156518 2.569243 4.479710 3.566565 4.872103 6.154794 5.537553 1.391066 6.730263 2.428045 3.651273 3.164262 0.000000 5.250982 6.680140 4.956899 3.590738 5.938638 2.525744 4.864716 7.893047 7.304201 2.442952 7.977337 1.387446 3.618603 4.919739 2.852506 0.000000 5.505734 4.315412 6.113723 5.490241 3.597670 6.615094 4.396077 2.578034 3.123520 6.850810 1.532691 7.444083 5.345730 4.762642 7.779618 8.804522 0.000000 4.276194 8.026288 6.776879 3.760156 5.836595 4.112399 5.886307 7.513781 6.931046 2.379670 8.022162 2.746200 4.591466 4.539427 1.396581 2.430565 9.082050 0.000000 5.266957 7.862259 6.281950 4.156563 6.448980 3.722116 5.889490 8.276984 7.696776 2.771260 8.569352 2.373536 4.585321 5.255704 2.443057 1.394660 9.535045 1.398895 0.000000 5.567395 1.348377 1.229067 3.614980 4.000833 2.831610 1.368055 5.688344 5.192763 4.562657 4.999336 4.186900 2.304673 4.374553 5.946964 5.341140 4.941442 6.794137 6.548735 0.000000 7.672285 1.436468 2.637429 5.915633 5.766364 5.098967 3.549110 6.964886 6.633218 6.920097 5.949949 6.483134 4.654320 6.463159 8.302692 7.534986 5.338879 9.138489 8.811896 2.357951 0.000000 3.041546 6.214527 7.063861 4.267170 2.797514 6.150002 4.889453 1.094631 2.147942 5.243859 2.163076 6.315373 4.992308 3.086450 5.612242 7.521724 3.508379 6.927723 7.769103 6.055107 7.556603 0.000000 4.294650 6.474265 7.794639 5.469436 3.412333 7.310716 5.603201 1.097000 2.143322 6.621389 2.168203 7.658996 6.023007 4.200837 7.076431 8.946177 2.847373 8.442998 9.276705 6.649596 7.744309 1.759643 0.000000 3.798036 5.060640 6.426936 4.400873 2.062957 6.112763 4.208096 2.178809 1.092090 5.706602 2.894715 6.622620 4.767203 3.267895 6.387722 7.974437 2.863261 7.769466 8.463155 5.245112 6.377605 3.060765 2.463794 0.000000 2.547201 6.201409 7.104880 4.013372 2.078229 6.101357 4.772855 2.167332 1.090692 5.056508 3.512805 6.236356 4.865611 2.595522 5.381817 7.480061 4.137158 6.769499 7.689602 6.040461 7.608743 2.433091 2.488288 1.763053 0.000000 5.133001 5.558735 6.837248 5.497503 4.001177 6.789949 5.074275 2.147756 3.502707 6.639866 1.095170 7.352190 5.641773 4.710470 7.347793 8.606062 2.159284 8.592802 9.152314 5.807371 6.635182 2.451697 2.476805 3.868726 4.301891 0.000000 4.132118 4.096585 5.168353 3.935552 2.718860 5.078222 3.341041 2.161591 2.856236 5.147188 1.095589 5.739328 3.917038 3.405411 6.044536 7.034389 2.157752 7.272995 7.702203 4.142504 5.309870 2.475911 3.067531 3.308147 3.811576 1.750185 0.000000 3.154309 3.310456 4.161819 2.445833 1.022440 3.778094 1.853160 2.991324 2.163677 3.859656 2.999644 4.480518 2.420917 2.022020 4.901099 5.866530 3.301009 6.177672 6.583064 3.057970 4.744926 3.442774 3.926063 2.402170 2.986568 4.040179 2.527420 0.000000 2.311049 7.505327 6.862641 2.901230 4.299854 4.394536 5.284217 5.725758 5.122813 2.151325 6.517203 3.407869 4.195512 2.972457 1.078147 3.930618 7.628356 2.170895 3.427423 6.488265 8.811323 5.114763 6.547972 6.027794 4.788864 7.106259 5.980140 4.924193 0.000000 6.250590 6.830037 4.864485 4.414508 6.723426 2.859797 5.272275 8.701662 8.131276 3.425619 8.644721 2.157212 4.146321 5.812714 3.935499 1.083035 9.384631 3.420324 2.169384 5.484072 7.500359 8.382572 9.774696 8.739312 8.388379 9.263567 7.651136 6.520457 5.013587 0.000000 5.293469 3.623090 5.509515 5.059544 3.140478 6.107385 3.771131 2.908396 2.881382 6.465828 2.190099 7.004998 4.816085 4.416088 7.469424 8.385533 1.093657 8.768755 9.171280 4.295505 4.710855 3.888188 3.307393 2.392205 3.922819 3.079677 2.499048 2.678876 7.376211 8.940414 0.000000 6.041539 5.273273 7.151453 6.330406 4.238055 7.608194 5.383339 2.811028 3.415500 7.689805 2.182179 8.381642 6.305440 5.435517 8.527169 9.749297 1.095232 9.868137 10.413328 5.960764 6.239768 3.809067 2.642284 2.990359 4.278390 2.556799 3.076506 4.103386 8.267739 10.373759 1.769131 0.000000 6.331664 4.139934 6.011626 6.042855 4.416806 6.862920 4.648837 3.518182 4.145988 7.374225 2.177382 7.805339 5.692310 5.514789 8.390485 9.134170 1.093016 9.631937 9.963364 4.920836 4.936510 4.324551 3.811636 3.908811 5.185213 2.463811 2.521537 3.950412 8.339738 9.615981 1.756655 1.768659 0.000000 4.784412 9.064587 7.859034 4.681615 6.593954 5.194216 6.898504 8.117138 7.563117 3.362484 8.748928 3.829594 5.619793 5.264726 2.140244 3.404496 9.874197 1.083471 2.149137 7.852035 10.202181 7.450972 8.979692 8.439225 7.273269 9.271906 8.065779 7.040716 2.491038 4.308305 9.601753 10.604380 10.472160 0.000000 6.289389 8.805258 7.094858 5.238204 7.531699 4.644630 6.901414 9.333752 8.771004 3.854551 9.619120 3.360643 5.609276 6.330576 3.415869 2.145048 10.598891 2.152305 1.083445 7.473227 9.679979 8.792508 10.327799 9.541957 8.737423 10.171143 8.738834 7.659562 4.314303 2.495567 10.241633 11.485399 11.003652 2.467465 0.000000 8.174277 2.018575 3.696167 6.621209 6.110230 6.050413 4.241223 7.033702 6.770735 7.733348 5.951136 7.418321 5.454634 6.977754 9.096003 8.528560 5.090148 10.014747 9.772448 3.233906 1.088214 7.739984 7.691849 6.375752 7.781670 6.596576 5.481870 5.104127 9.518879 8.544721 4.485791 5.872573 4.590426 11.062799 10.671513 0.000000 8.021356 2.088915 2.634702 6.185534 6.264203 5.157347 3.914073 7.335336 7.172889 7.081896 6.205180 6.528347 4.884763 6.839598 8.462266 7.486636 5.745394 9.212320 8.793938 2.663431 1.091663 7.824185 8.157780 7.040694 8.167037 6.758601 5.468248 5.266478 9.032927 7.364988 5.285312 6.703176 5.216708 10.282066 9.612158 1.791442 0.000000 8.072643 2.089009 2.631447 6.190807 6.240178 5.156742 3.912615 7.710558 7.201146 7.089500 6.824086 6.532119 4.885406 6.858491 8.471714 7.489289 6.222039 9.220436 8.799216 2.661449 1.091641 8.294586 8.507008 6.914457 8.107615 7.580092 6.168855 5.230017 9.045348 7.364410 5.483531 7.094990 5.914441 10.291471 9.616846 1.791571 1.777405 0.000000 5.464029 3.917212 1.994191 3.169570 4.917717 1.015038 2.687050 6.915691 6.352249 3.241149 6.546269 2.187134 2.054011 4.535441 4.524559 2.965266 6.966041 4.922181 4.307700 2.580228 4.603195 6.908572 7.988427 6.734066 6.916132 7.267522 5.543071 4.350279 5.392016 2.925163 6.429981 7.997597 7.076993 6.003219 5.100838 5.630468 4.561561 4.558518 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3799304 0.2339715 0.1513238 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= 7.48D-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= 589 589 589 589 589 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.398865958746 -989.398865959 1 9.853630934408e+02 -5.720422358920e+03 2.039221003559e+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 4.5688 271.37 0.3659 0.000 76 79 0.13862 77 78 0.67566 -989.230967296 2 Singlet-A 4.9439 250.78 0.0281 0.000 76 78 -0.42396 77 78 0.11216 77 79 0.53012 3 Singlet-A 5.0895 243.61 0.0218 0.000 74 78 0.54171 74 80 0.12592 75 78 -0.25617 76 78 -0.23577 77 79 -0.18675 4 Singlet-A 5.1869 239.03 0.0806 0.000 74 78 0.36043 76 78 0.43697 76 80 0.13678 77 79 0.26831 77 80 0.24784 5 Singlet-A 5.4347 228.13 0.0365 0.000 74 78 0.17949 75 78 0.59253 76 80 -0.10075 77 80 -0.29089 6 Singlet-A 5.5273 224.31 0.0015 0.000 77 81 0.66662 77 82 -0.15037 77 84 -0.11751 7 Singlet-A 5.5979 221.48 0.2724 0.000 75 78 0.17377 76 78 -0.16030 76 79 -0.40883 77 79 -0.24892 77 80 0.41626 8 Singlet-A 5.6995 217.54 0.0005 0.000 73 78 0.61488 73 79 0.25461 75 79 0.12242 9 Singlet-A 5.8643 211.42 0.0069 0.000 77 82 0.64805 77 83 0.15012 77 84 -0.19038 10 Singlet-A 5.9794 207.35 0.1536 0.000 73 78 -0.18254 75 78 0.12968 75 79 0.36799 76 78 -0.10861 76 79 0.45174 77 80 0.24935 PT12249S Wed Mar 16 11:57:06 2022 -19.16907 -19.11199 -19.10172 -14.39801 -14.38482 -14.33732 -14.31486 -10.32676 -10.31949 -10.31922 -10.23835 -10.23652 -10.22677 -10.20717 -10.19660 -10.18974 -10.18932 -10.18588 -10.16831 -10.16609 -10.15826 -1.11796 -1.08515 -1.05255 -1.02280 -0.95062 -0.93461 -0.92420 -0.86654 -0.79857 -0.77098 -0.76768 -0.73919 -0.72959 -0.69715 -0.66229 -0.65183 -0.63786 -0.60200 -0.59799 -0.57133 -0.55862 -0.54971 -0.54912 -0.52692 -0.51053 -0.49020 -0.48616 -0.48025 -0.47094 -0.46670 -0.46127 -0.45651 -0.45288 -0.43917 -0.43429 -0.43371 -0.41725 -0.39840 -0.39497 -0.38937 -0.38646 -0.37504 -0.37475 -0.37127 -0.34584 -0.33846 -0.33740 -0.33283 -0.32920 -0.31266 -0.30841 -0.29126 -0.28020 -0.26903 -0.25627 -0.23425 -0.04715 -0.02476 -0.00820 -0.00465 0.00368 0.00968 0.01507 0.01964 0.02249 0.02489 0.03699 0.04050 0.04192 0.04329 0.04728 0.04860 0.05287 0.06200 0.06436 0.06623 0.06871 0.07444 0.07757 0.07800 0.08643 0.08836 0.09107 0.09561 0.09936 0.10535 0.11134 0.11603 0.11802 0.12055 0.12319 0.12708 0.12849 0.13237 0.13557 0.13991 0.14111 0.14544 0.15132 0.15278 0.15536 0.15685 0.16014 0.16084 0.16572 0.17361 0.17454 0.17536 0.17992 0.18157 0.18638 0.18919 0.19038 0.19506 0.19668 0.19770 0.20020 0.20397 0.20844 0.21109 0.21162 0.21360 0.21959 0.22116 0.22270 0.22627 0.22818 0.23177 0.23427 0.23990 0.24301 0.25018 0.25324 0.25521 0.26043 0.26187 0.26446 0.26542 0.27014 0.27347 0.27641 0.28318 0.28877 0.29331 0.29518 0.29804 0.30270 0.30707 0.30795 0.31110 0.31642 0.31788 0.32183 0.32371 0.32424 0.33619 0.33896 0.34098 0.34402 0.34756 0.35423 0.35864 0.35928 0.36949 0.37452 0.38137 0.38752 0.39769 0.40242 0.40678 0.41579 0.42131 0.42871 0.43499 0.44025 0.44962 0.45632 0.45953 0.46256 0.47145 0.48603 0.49043 0.49910 0.50282 0.51059 0.51694 0.52002 0.52479 0.53322 0.53594 0.53690 0.54099 0.55178 0.56611 0.56958 0.57475 0.57634 0.57958 0.59301 0.59646 0.60337 0.61080 0.61317 0.61756 0.62506 0.62713 0.64037 0.64769 0.65267 0.65796 0.66265 0.66618 0.67369 0.68014 0.68362 0.68958 0.69540 0.70388 0.70564 0.71358 0.71828 0.72025 0.72615 0.73080 0.73216 0.74312 0.74781 0.74956 0.75832 0.76645 0.76972 0.77831 0.78100 0.79358 0.81103 0.81412 0.81618 0.82960 0.84224 0.85011 0.85860 0.87053 0.87202 0.88904 0.89794 0.90400 0.91395 0.91735 0.92317 0.93523 0.94787 0.95832 0.96862 0.97424 0.98893 0.99339 1.00443 1.00642 1.01153 1.02175 1.02812 1.03581 1.04509 1.05593 1.06891 1.07417 1.07804 1.08190 1.08948 1.09439 1.10882 1.11393 1.12407 1.12884 1.13969 1.14509 1.14943 1.15675 1.16490 1.17858 1.18598 1.19896 1.21784 1.22744 1.24738 1.26004 1.27139 1.29418 1.30207 1.30987 1.31299 1.35081 1.36028 1.36532 1.37225 1.38920 1.39980 1.40248 1.41372 1.42641 1.43458 1.45368 1.45953 1.48421 1.49973 1.50572 1.51681 1.52127 1.53448 1.54362 1.54842 1.54958 1.55618 1.55779 1.56171 1.57045 1.58203 1.58833 1.59307 1.59467 1.61240 1.61787 1.62951 1.63134 1.64565 1.65478 1.65789 1.66090 1.67790 1.68338 1.69299 1.69695 1.70176 1.71485 1.71899 1.72681 1.73672 1.73853 1.74248 1.74811 1.75402 1.77540 1.78915 1.79312 1.81071 1.81228 1.82606 1.84471 1.84651 1.86501 1.87057 1.87245 1.88516 1.88742 1.89371 1.89880 1.90221 1.91886 1.93571 1.94819 1.97201 1.97662 1.98844 1.99458 2.00577 2.01834 2.02785 2.05185 2.05872 2.09144 2.09455 2.10548 2.11821 2.12755 2.12826 2.14874 2.17187 2.18012 2.19209 2.19814 2.20425 2.21387 2.24352 2.26206 2.27549 2.29164 2.30488 2.31685 2.32594 2.34587 2.35450 2.36949 2.38561 2.40233 2.41710 2.42457 2.43371 2.45841 2.46658 2.48058 2.49099 2.49583 2.51728 2.52136 2.52735 2.53395 2.54028 2.54531 2.55988 2.56611 2.57629 2.59104 2.60954 2.61568 2.62263 2.63074 2.65288 2.66294 2.67223 2.67851 2.69187 2.70265 2.71040 2.71284 2.72499 2.72711 2.73408 2.75276 2.76663 2.77362 2.79402 2.80240 2.80923 2.81379 2.81889 2.82203 2.82586 2.84264 2.85511 2.85599 2.86580 2.87063 2.87251 2.88717 2.90136 2.90800 2.92047 2.92505 2.93499 2.95075 2.96275 2.97606 2.98968 3.00677 3.01724 3.03490 3.04399 3.05960 3.07139 3.09123 3.11619 3.14186 3.20172 3.21920 3.25567 3.27054 3.31013 3.32062 3.35835 3.35978 3.37024 3.38096 3.42251 3.44038 3.46630 3.49874 3.52766 3.54728 3.57062 3.61228 3.63634 3.65097 3.67187 3.71232 3.75546 3.76999 3.79005 3.79277 3.82658 3.83746 3.84313 3.87602 3.87772 3.89524 3.89884 3.92424 3.95105 3.96558 3.98383 4.03002 4.03815 4.06729 4.09328 4.12205 4.12981 4.21256 4.21538 4.34973 4.46910 4.70300 4.78369 4.83602 4.89508 4.95079 4.98591 5.04948 5.09089 5.09488 5.17248 5.27550 5.33743 5.34585 5.44836 5.71358 5.83115 5.89775 23.61608 23.82349 23.84548 23.86969 23.88485 23.91279 23.91621 23.93950 23.94887 23.96263 23.98884 24.05739 24.09272 24.18091 35.52063 35.63906 35.69783 35.72926 49.92605 50.01202 50.05680 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 -0.339112 -0.077703 -0.321592 -0.202825 -0.236378 -0.287491 -0.594935 -0.146405 -0.193365 1.040325 -0.196125 0.399170 0.334778 -0.012946 -0.524847 -0.662710 -0.503161 -0.449752 -0.187849 0.116077 -0.092447 0.161242 0.136601 0.159762 0.174312 0.136209 0.151782 0.404048 0.170320 0.120682 0.137878 0.134502 0.141579 0.132497 0.131210 0.156752 0.157576 0.156470 0.375869 0.00000 -0.2520 1.6846 0.3119 1.7317 -107.7902 -125.8770 -126.8932 2.6052 1.9361 0.2021 12.3966 -5.6902 -6.7064 2.6052 1.9361 0.2021 21.0780 43.8975 -5.3662 -36.9244 24.9253 8.1103 -20.6779 6.9400 -3.1192 1.6930 -5477.2981 -3386.6871 -363.4380 -102.9062 65.7111 -110.3589 -11.3194 -9.2301 3.0944 -1313.2140 -1095.6332 -613.0407 23.9943 24.2148 -7.6190 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS PAULAPLA 16-Mar-2022 0 Electronic spectrum benomyl CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.398866 RMSD=5.980e-09 PG=C01 [X(C14H18N4O3)] 0 -0.6515548465 -2.7993722639 -0.0274203043 0 2.5939272356 2.4670029658 0.9079733653 0 0.5712736184 3.3781525457 0.4930519657 0 -0.8374378362 -0.512575261 0.1604561402 0 1.1715173962 -1.6177652488 0.6819436895 0 -1.3949436096 1.629149492 0.0721127943 0 0.9026667042 1.0679601737 0.5523700489 0 2.7750509583 -2.941971455 -0.6962034205 0 2.0979038249 -2.7458104127 0.6686281822 0 -2.2183069398 -0.4478084124 -0.1404866206 0 3.486506865 -1.6929274927 -1.2378279188 0 -2.5569138896 0.9127342573 -0.1895957546 0 -0.350366228 0.7869068657 0.2840477372 0 -0.0947510597 -1.7553913917 0.2557402253 0 -3.1810509604 -1.4274877795 -0.3605257292 0 -3.8484613073 1.3442118261 -0.4555645347 0 4.5936315936 -1.1525648121 -0.3260023427 0 -4.4820376086 -0.995963271 -0.6282161644 0 -4.8138060814 0.3621658115 -0.6764056776 0 1.276233504 2.3814227305 0.6350638329 0 3.1204601352 3.7985231645 1.0231176883 0 2.0150486747 -3.2686823276 -1.4130529037 0 3.4939762703 -3.7648164143 -0.598825532 0 2.8400545651 -2.5587552571 1.4476551541 0 1.5458023983 -3.6450808857 0.9445015075 0 3.9098188654 -1.9371854337 -2.2179006191 0 2.747664989 -0.9036442992 -1.4151946064 0 1.5231463323 -0.6629876874 0.7826433748 0 -2.9195837438 -2.4729481315 -0.3281540056 0 -4.0914340973 2.3991192124 -0.488713937 0 4.1947961153 -0.7702531195 0.6178477653 0 5.3269301013 -1.9310230454 -0.0897610533 0 5.124945274 -0.3258940618 -0.804546221 0 -5.2515705919 -1.7380069996 -0.8045656844 0 -5.8342943352 0.658205673 -0.8881058902 0 4.1784542678 3.6716044892 1.2439095382 0 2.9874395343 4.3480916732 0.0893037745 0 2.6233818623 4.3417763525 1.8290142203 0 -1.2385970556 2.6311717592 0.1146513781 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 CONF44 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 1706.4772343827 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 -0.0378384207 0.000000 6.256423 0.000000 6.318862 2.256874 0.000000 2.302019 4.605533 4.151247 0.000000 2.285385 4.331244 5.035391 2.351445 0.000000 4.491585 4.160739 2.664997 2.214859 4.183428 0.000000 4.208090 2.223541 2.334594 2.383202 2.702257 2.413419 0.000000 3.494171 5.644749 6.798156 4.436880 2.494821 6.234927 4.598294 0.000000 2.836701 5.241827 6.313822 3.723145 1.459745 5.629928 3.998369 1.536155 0.000000 2.827958 5.723023 4.777144 1.414765 3.679144 2.244299 3.538090 5.609215 4.956325 0.000000 4.451164 4.765101 6.100031 4.695203 3.008380 6.048198 4.183723 1.536111 2.582897 5.941328 0.000000 4.175695 5.491045 4.041021 2.260673 4.589576 1.389934 3.541653 6.598883 5.982376 1.402905 6.664173 0.000000 3.612357 3.446864 2.758198 1.393258 2.873482 1.358466 1.311899 4.963231 4.315324 2.279025 4.815317 2.260315 0.000000 1.216596 5.048070 5.182005 1.450950 1.343140 3.630336 3.009011 3.248066 2.441135 2.525125 3.880729 3.657795 2.555273 0.000000 2.896787 7.080009 6.156518 2.569243 4.479710 3.566565 4.872103 6.154794 5.537553 1.391066 6.730263 2.428045 3.651273 3.164262 0.000000 5.250982 6.680140 4.956899 3.590738 5.938638 2.525744 4.864716 7.893047 7.304201 2.442952 7.977337 1.387446 3.618603 4.919739 2.852506 0.000000 5.505734 4.315412 6.113723 5.490241 3.597670 6.615094 4.396077 2.578034 3.123520 6.850810 1.532691 7.444083 5.345730 4.762642 7.779618 8.804522 0.000000 4.276194 8.026288 6.776879 3.760156 5.836595 4.112399 5.886307 7.513781 6.931046 2.379670 8.022162 2.746200 4.591466 4.539427 1.396581 2.430565 9.082050 0.000000 5.266957 7.862259 6.281950 4.156563 6.448980 3.722116 5.889490 8.276984 7.696776 2.771260 8.569352 2.373536 4.585321 5.255704 2.443057 1.394660 9.535045 1.398895 0.000000 5.567395 1.348377 1.229067 3.614980 4.000833 2.831610 1.368055 5.688344 5.192763 4.562657 4.999336 4.186900 2.304673 4.374553 5.946964 5.341140 4.941442 6.794137 6.548735 0.000000 7.672285 1.436468 2.637429 5.915633 5.766364 5.098967 3.549110 6.964886 6.633218 6.920097 5.949949 6.483134 4.654320 6.463159 8.302692 7.534986 5.338879 9.138489 8.811896 2.357951 0.000000 3.041546 6.214527 7.063861 4.267170 2.797514 6.150002 4.889453 1.094631 2.147942 5.243859 2.163076 6.315373 4.992308 3.086450 5.612242 7.521724 3.508379 6.927723 7.769103 6.055107 7.556603 0.000000 4.294650 6.474265 7.794639 5.469436 3.412333 7.310716 5.603201 1.097000 2.143322 6.621389 2.168203 7.658996 6.023007 4.200837 7.076431 8.946177 2.847373 8.442998 9.276705 6.649596 7.744309 1.759643 0.000000 3.798036 5.060640 6.426936 4.400873 2.062957 6.112763 4.208096 2.178809 1.092090 5.706602 2.894715 6.622620 4.767203 3.267895 6.387722 7.974437 2.863261 7.769466 8.463155 5.245112 6.377605 3.060765 2.463794 0.000000 2.547201 6.201409 7.104880 4.013372 2.078229 6.101357 4.772855 2.167332 1.090692 5.056508 3.512805 6.236356 4.865611 2.595522 5.381817 7.480061 4.137158 6.769499 7.689602 6.040461 7.608743 2.433091 2.488288 1.763053 0.000000 5.133001 5.558735 6.837248 5.497503 4.001177 6.789949 5.074275 2.147756 3.502707 6.639866 1.095170 7.352190 5.641773 4.710470 7.347793 8.606062 2.159284 8.592802 9.152314 5.807371 6.635182 2.451697 2.476805 3.868726 4.301891 0.000000 4.132118 4.096585 5.168353 3.935552 2.718860 5.078222 3.341041 2.161591 2.856236 5.147188 1.095589 5.739328 3.917038 3.405411 6.044536 7.034389 2.157752 7.272995 7.702203 4.142504 5.309870 2.475911 3.067531 3.308147 3.811576 1.750185 0.000000 3.154309 3.310456 4.161819 2.445833 1.022440 3.778094 1.853160 2.991324 2.163677 3.859656 2.999644 4.480518 2.420917 2.022020 4.901099 5.866530 3.301009 6.177672 6.583064 3.057970 4.744926 3.442774 3.926063 2.402170 2.986568 4.040179 2.527420 0.000000 2.311049 7.505327 6.862641 2.901230 4.299854 4.394536 5.284217 5.725758 5.122813 2.151325 6.517203 3.407869 4.195512 2.972457 1.078147 3.930618 7.628356 2.170895 3.427423 6.488265 8.811323 5.114763 6.547972 6.027794 4.788864 7.106259 5.980140 4.924193 0.000000 6.250590 6.830037 4.864485 4.414508 6.723426 2.859797 5.272275 8.701662 8.131276 3.425619 8.644721 2.157212 4.146321 5.812714 3.935499 1.083035 9.384631 3.420324 2.169384 5.484072 7.500359 8.382572 9.774696 8.739312 8.388379 9.263567 7.651136 6.520457 5.013587 0.000000 5.293469 3.623090 5.509515 5.059544 3.140478 6.107385 3.771131 2.908396 2.881382 6.465828 2.190099 7.004998 4.816085 4.416088 7.469424 8.385533 1.093657 8.768755 9.171280 4.295505 4.710855 3.888188 3.307393 2.392205 3.922819 3.079677 2.499048 2.678876 7.376211 8.940414 0.000000 6.041539 5.273273 7.151453 6.330406 4.238055 7.608194 5.383339 2.811028 3.415500 7.689805 2.182179 8.381642 6.305440 5.435517 8.527169 9.749297 1.095232 9.868137 10.413328 5.960764 6.239768 3.809067 2.642284 2.990359 4.278390 2.556799 3.076506 4.103386 8.267739 10.373759 1.769131 0.000000 6.331664 4.139934 6.011626 6.042855 4.416806 6.862920 4.648837 3.518182 4.145988 7.374225 2.177382 7.805339 5.692310 5.514789 8.390485 9.134170 1.093016 9.631937 9.963364 4.920836 4.936510 4.324551 3.811636 3.908811 5.185213 2.463811 2.521537 3.950412 8.339738 9.615981 1.756655 1.768659 0.000000 4.784412 9.064587 7.859034 4.681615 6.593954 5.194216 6.898504 8.117138 7.563117 3.362484 8.748928 3.829594 5.619793 5.264726 2.140244 3.404496 9.874197 1.083471 2.149137 7.852035 10.202181 7.450972 8.979692 8.439225 7.273269 9.271906 8.065779 7.040716 2.491038 4.308305 9.601753 10.604380 10.472160 0.000000 6.289389 8.805258 7.094858 5.238204 7.531699 4.644630 6.901414 9.333752 8.771004 3.854551 9.619120 3.360643 5.609276 6.330576 3.415869 2.145048 10.598891 2.152305 1.083445 7.473227 9.679979 8.792508 10.327799 9.541957 8.737423 10.171143 8.738834 7.659562 4.314303 2.495567 10.241633 11.485399 11.003652 2.467465 0.000000 8.174277 2.018575 3.696167 6.621209 6.110230 6.050413 4.241223 7.033702 6.770735 7.733348 5.951136 7.418321 5.454634 6.977754 9.096003 8.528560 5.090148 10.014747 9.772448 3.233906 1.088214 7.739984 7.691849 6.375752 7.781670 6.596576 5.481870 5.104127 9.518879 8.544721 4.485791 5.872573 4.590426 11.062799 10.671513 0.000000 8.021356 2.088915 2.634702 6.185534 6.264203 5.157347 3.914073 7.335336 7.172889 7.081896 6.205180 6.528347 4.884763 6.839598 8.462266 7.486636 5.745394 9.212320 8.793938 2.663431 1.091663 7.824185 8.157780 7.040694 8.167037 6.758601 5.468248 5.266478 9.032927 7.364988 5.285312 6.703176 5.216708 10.282066 9.612158 1.791442 0.000000 8.072643 2.089009 2.631447 6.190807 6.240178 5.156742 3.912615 7.710558 7.201146 7.089500 6.824086 6.532119 4.885406 6.858491 8.471714 7.489289 6.222039 9.220436 8.799216 2.661449 1.091641 8.294586 8.507008 6.914457 8.107615 7.580092 6.168855 5.230017 9.045348 7.364410 5.483531 7.094990 5.914441 10.291471 9.616846 1.791571 1.777405 0.000000 5.464029 3.917212 1.994191 3.169570 4.917717 1.015038 2.687050 6.915691 6.352249 3.241149 6.546269 2.187134 2.054011 4.535441 4.524559 2.965266 6.966041 4.922181 4.307700 2.580228 4.603195 6.908572 7.988427 6.734066 6.916132 7.267522 5.543071 4.350279 5.392016 2.925163 6.429981 7.997597 7.076993 6.003219 5.100838 5.630468 4.561561 4.558518 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3799304 0.2339715 0.1513238 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= 1.05D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.98D-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= 1093 1093 1093 1093 1093 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.404007119462 -989.468352515984 -0.064345396522 -989.468289238583 0.000063277401 -989.468661124247 -0.000371885664 -989.468714421371 -0.000053297124 -989.468721731634 -0.000007310263 -989.468722241993 -0.000000510359 -989.468722289555 -0.000000047562 -989.468722297547 -0.000000007992 -989.468722298055 -0.000000000508 -989.468722298193 -0.000000000138 -989.468722298 11 9.850604975522e+02 -5.720508655908e+03 2.039540040095e+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. PT10370S Wed Mar 16 12:18:44 2022 -19.16886 -19.10969 -19.10066 -14.39616 -14.38239 -14.33643 -14.31276 -10.32285 -10.31641 -10.31618 -10.23594 -10.23413 -10.22440 -10.20589 -10.19461 -10.18788 -10.18745 -10.18399 -10.16756 -10.16557 -10.15770 -1.11390 -1.08138 -1.04862 -1.01859 -0.94793 -0.93116 -0.92166 -0.86397 -0.79791 -0.76862 -0.76521 -0.73730 -0.72783 -0.69493 -0.66055 -0.64967 -0.63572 -0.60058 -0.59570 -0.57064 -0.55647 -0.54687 -0.54673 -0.52453 -0.50968 -0.48918 -0.48457 -0.47915 -0.46882 -0.46573 -0.46023 -0.45514 -0.45130 -0.43766 -0.43363 -0.43259 -0.41594 -0.39829 -0.39475 -0.38793 -0.38592 -0.37404 -0.37319 -0.37038 -0.34549 -0.33836 -0.33698 -0.33274 -0.32863 -0.31220 -0.30774 -0.29043 -0.27884 -0.26900 -0.25583 -0.23349 -0.04604 -0.02510 -0.00804 -0.00594 0.00250 0.00855 0.01375 0.01776 0.02100 0.02403 0.03622 0.03975 0.04111 0.04188 0.04560 0.04741 0.05149 0.06112 0.06283 0.06453 0.06722 0.07282 0.07553 0.07803 0.08436 0.08658 0.08952 0.09358 0.09710 0.10329 0.10887 0.11336 0.11601 0.11881 0.12077 0.12551 0.12665 0.12964 0.13309 0.13668 0.13859 0.14281 0.14822 0.14971 0.15288 0.15374 0.15642 0.15737 0.16268 0.16962 0.17015 0.17115 0.17532 0.17691 0.18190 0.18474 0.18684 0.18995 0.19187 0.19373 0.19397 0.20094 0.20193 0.20392 0.20424 0.20793 0.21334 0.21630 0.21732 0.21820 0.22067 0.22578 0.22841 0.23384 0.23968 0.24115 0.24412 0.24695 0.25197 0.25329 0.25535 0.26138 0.26153 0.26333 0.26928 0.27138 0.27568 0.28258 0.28313 0.28492 0.29296 0.29491 0.29787 0.30039 0.30132 0.30658 0.30824 0.31036 0.31511 0.31725 0.32208 0.32595 0.33083 0.33555 0.33713 0.34005 0.34125 0.34252 0.34637 0.34904 0.35035 0.35427 0.36274 0.36749 0.37080 0.37740 0.37778 0.38853 0.39310 0.39688 0.40110 0.40347 0.40639 0.41101 0.41652 0.42283 0.42397 0.42913 0.43285 0.43599 0.43830 0.44183 0.44912 0.45118 0.45453 0.45736 0.46311 0.46573 0.47335 0.47887 0.48012 0.48600 0.49014 0.49643 0.50238 0.50700 0.50929 0.51422 0.51527 0.52133 0.52498 0.53012 0.53372 0.53556 0.53877 0.54985 0.55097 0.55613 0.55852 0.56737 0.56976 0.57505 0.57750 0.57935 0.58291 0.58386 0.58913 0.59234 0.59532 0.59880 0.60360 0.60783 0.61380 0.61580 0.62141 0.62481 0.62690 0.63422 0.63793 0.64068 0.64407 0.64878 0.65335 0.65571 0.65962 0.66256 0.66843 0.67567 0.67905 0.68653 0.68811 0.69342 0.69543 0.69829 0.70458 0.70663 0.71172 0.71481 0.72053 0.72591 0.72630 0.73219 0.73422 0.73754 0.74169 0.74952 0.75295 0.76000 0.76231 0.76515 0.76801 0.77337 0.78409 0.78937 0.79407 0.79960 0.80185 0.80496 0.81059 0.81900 0.82179 0.83273 0.84088 0.84377 0.84696 0.85585 0.86015 0.86163 0.86698 0.87170 0.87689 0.88492 0.89506 0.89989 0.90199 0.91109 0.91739 0.92475 0.92716 0.93374 0.93746 0.96020 0.96617 0.96826 0.97498 0.98204 0.98334 0.98553 0.99530 0.99876 1.00583 1.00937 1.01382 1.02451 1.02596 1.03113 1.03397 1.03436 1.04443 1.05384 1.05623 1.05741 1.07056 1.07677 1.07788 1.08675 1.09225 1.09753 1.09923 1.10262 1.10478 1.11017 1.11954 1.12748 1.12890 1.13434 1.14120 1.14746 1.14982 1.15398 1.16004 1.16552 1.17237 1.17462 1.18452 1.18815 1.19251 1.19682 1.19803 1.20641 1.21005 1.21213 1.21584 1.22051 1.22570 1.23019 1.23319 1.23755 1.24276 1.24462 1.24766 1.25552 1.26212 1.26449 1.27102 1.27840 1.28475 1.29023 1.29543 1.29872 1.30127 1.30976 1.31388 1.32034 1.32958 1.33296 1.33991 1.34165 1.34723 1.34965 1.35903 1.35983 1.36378 1.36766 1.37918 1.38256 1.38530 1.38718 1.39590 1.40088 1.40198 1.40834 1.41618 1.42242 1.42975 1.43399 1.44188 1.44331 1.44423 1.45341 1.45567 1.45580 1.46627 1.46927 1.47559 1.47966 1.48558 1.49317 1.49545 1.49876 1.50913 1.51345 1.52397 1.53022 1.53704 1.53967 1.55069 1.55290 1.57152 1.57594 1.58234 1.58781 1.59359 1.60958 1.61007 1.61722 1.63096 1.63432 1.64677 1.65602 1.66978 1.67415 1.67844 1.69360 1.70020 1.70492 1.71953 1.72180 1.72865 1.75364 1.76037 1.77565 1.78322 1.78848 1.79383 1.80168 1.80980 1.83189 1.83604 1.84838 1.86928 1.87627 1.88136 1.89174 1.89886 1.91202 1.92190 1.92278 1.93316 1.95175 1.95324 1.95667 1.96373 1.97440 1.97842 1.98540 1.99299 2.00382 2.01049 2.01457 2.01713 2.02414 2.02540 2.03771 2.04257 2.04703 2.05500 2.05985 2.08103 2.09219 2.10608 2.10886 2.11770 2.13047 2.13640 2.14299 2.14629 2.16162 2.18214 2.19325 2.19812 2.20883 2.21870 2.23158 2.26049 2.27794 2.29462 2.30088 2.31525 2.33003 2.34148 2.34675 2.35551 2.36683 2.37852 2.37944 2.39828 2.41336 2.41991 2.42508 2.44128 2.46605 2.47025 2.48824 2.50314 2.53195 2.54015 2.54428 2.57310 2.57535 2.58821 2.60138 2.60237 2.61309 2.62620 2.64146 2.68620 2.70681 2.71289 2.71688 2.72133 2.73931 2.74756 2.75499 2.76015 2.76770 2.77247 2.78571 2.79172 2.80333 2.80624 2.81961 2.82518 2.82899 2.83653 2.84203 2.85516 2.85930 2.86806 2.87765 2.88528 2.89392 2.89535 2.89913 2.90251 2.90995 2.91877 2.92073 2.93131 2.93972 2.94702 2.94908 2.96284 2.96715 2.97232 2.97767 2.98636 2.99975 3.00118 3.00784 3.01951 3.03706 3.04389 3.05024 3.05253 3.07459 3.07760 3.08407 3.08978 3.09712 3.10240 3.13822 3.14498 3.16061 3.17003 3.17522 3.19188 3.19479 3.20711 3.21513 3.22057 3.22760 3.24029 3.24517 3.24695 3.25166 3.25888 3.26113 3.27123 3.27629 3.28213 3.29685 3.31211 3.32102 3.33117 3.33683 3.34359 3.35070 3.35612 3.36141 3.36879 3.37741 3.38544 3.40817 3.41372 3.43332 3.43817 3.44414 3.45354 3.46346 3.47048 3.47646 3.48411 3.50656 3.51116 3.52396 3.53119 3.53842 3.54962 3.56632 3.57543 3.58017 3.59175 3.60028 3.61765 3.62033 3.62986 3.63298 3.64368 3.65681 3.66257 3.66601 3.67779 3.68688 3.70221 3.70532 3.70991 3.72416 3.73457 3.74463 3.76186 3.77616 3.78811 3.79337 3.80023 3.80786 3.81851 3.83664 3.84825 3.85102 3.86437 3.86947 3.87567 3.88441 3.89320 3.89895 3.90369 3.91109 3.91872 3.92766 3.95757 3.97229 3.98784 4.00805 4.01796 4.03201 4.03898 4.04916 4.05982 4.06446 4.09663 4.11222 4.12070 4.12688 4.13352 4.14643 4.15277 4.15661 4.17294 4.19073 4.20361 4.22448 4.23046 4.23449 4.23843 4.24737 4.27682 4.27787 4.28085 4.28635 4.28947 4.29505 4.29611 4.31782 4.32058 4.32800 4.33754 4.34765 4.35620 4.36302 4.37354 4.37827 4.38906 4.39922 4.41106 4.41448 4.41931 4.42870 4.44465 4.45143 4.45889 4.46289 4.46709 4.47270 4.48191 4.49639 4.51301 4.52252 4.53265 4.53876 4.54738 4.55614 4.56265 4.58755 4.59029 4.60649 4.61973 4.62469 4.63180 4.63666 4.66010 4.66727 4.67538 4.69009 4.69660 4.70415 4.71965 4.72874 4.73684 4.74810 4.77124 4.77655 4.79376 4.80074 4.81775 4.82952 4.85603 4.87166 4.87815 4.90959 4.96620 4.98135 4.98981 4.99450 5.02766 5.06540 5.08082 5.08635 5.08909 5.11621 5.12771 5.14661 5.15573 5.16788 5.17358 5.20778 5.22055 5.23878 5.27217 5.28969 5.30738 5.32317 5.35622 5.37820 5.38763 5.39890 5.45913 5.47400 5.48738 5.52275 5.54415 5.56176 5.58160 5.59711 5.59877 5.63340 5.66012 5.66896 5.69372 5.70068 5.72364 5.73387 5.74901 5.76648 5.79911 5.81395 5.82383 5.83504 5.83973 5.84956 5.86401 5.89720 5.93837 5.96948 5.98548 6.00160 6.04008 6.08708 6.11823 6.16177 6.25848 6.29973 6.32158 6.33775 6.37240 6.44121 6.48349 6.55223 6.66999 6.73138 6.80045 6.91990 7.01931 7.07038 7.09309 7.10042 7.11915 7.15614 7.16707 7.19729 7.19922 7.21738 7.24289 7.25544 7.25982 7.28470 7.30439 7.31257 7.31709 7.33873 7.35832 7.36305 7.36669 7.38308 7.38572 7.40738 7.41916 7.42740 7.44811 7.47057 7.47334 7.48780 7.50309 7.52663 7.53667 7.57522 7.60642 7.62882 7.64345 7.66095 7.69968 7.71444 7.74760 7.76220 7.84639 7.90444 7.93750 7.94238 7.94635 7.95013 7.95746 7.96805 7.99785 8.00520 8.02042 8.05811 8.08739 8.15819 8.16888 8.18863 8.22852 8.24437 8.26512 8.27530 8.31687 8.36395 8.38266 8.39209 8.42292 8.47367 8.53036 8.56493 8.61990 8.67100 9.37363 10.37592 10.39715 10.43158 10.47117 10.52471 10.59779 10.62136 10.67879 10.73870 10.78151 10.87032 10.96272 11.06146 11.17825 11.19560 11.34049 11.35733 11.53125 11.54297 11.87472 14.38039 14.41456 14.42247 14.47050 14.52502 14.52709 14.55008 14.66479 14.69701 14.80225 14.91300 14.98814 15.08263 15.12299 15.21519 24.10880 24.26962 24.30755 24.37362 24.47263 24.52399 24.93295 25.03149 25.14871 25.19014 25.26138 25.39197 25.42423 25.80105 36.06871 36.18362 36.23248 36.38498 50.22489 50.47621 50.50359 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 -0.762790 -0.470815 -0.707215 -1.060106 -0.692304 -1.001624 -1.091405 -0.081816 0.048024 0.330348 -0.238270 0.188657 1.465642 0.962757 0.090103 0.181539 -0.551407 -0.455329 -0.243710 1.054599 0.007924 0.149740 0.133895 0.153664 0.143272 0.124541 0.169062 0.367129 0.183477 0.146026 0.161604 0.142917 0.136240 0.134486 0.134220 0.144292 0.152777 0.151317 0.298541 -0.00000 -0.3581 1.5698 0.2808 1.6344 -108.0961 -126.0789 -126.3678 2.8065 1.8918 0.1407 12.0848 -5.8979 -6.1869 2.8065 1.8918 0.1407 16.9503 41.6081 -5.5969 -35.5150 24.3586 7.4933 -20.1595 6.8170 -2.9950 1.7341 -5496.6625 -3389.2421 -361.8300 -98.6469 62.8395 -101.7734 -10.9748 -8.6882 3.3164 -1321.6994 -1092.6310 -612.1282 22.4687 23.4477 -7.5179 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FRESNEDILLAS PAULAPLA 16-Mar-2022 0 Single Point benomyl CONF44 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4687223 RMSD=5.476e-09 Dipole=0.152865,0.624562,-0.0054436 Quadrupole=8.6727001,-4.2732374,-4.3994627,-2.4980457,2.0422167,-0.2690085 PG=C01[X(C14H18N4O3)] 0 -0.6515548465 -2.7993722639 -0.0274203043 0 2.5939272356 2.4670029658 0.9079733653 0 0.5712736184 3.3781525457 0.4930519657 0 -0.8374378362 -0.512575261 0.1604561402 0 1.1715173962 -1.6177652488 0.6819436895 0 -1.3949436096 1.629149492 0.0721127943 0 0.9026667042 1.0679601737 0.5523700489 0 2.7750509583 -2.941971455 -0.6962034205 0 2.0979038249 -2.7458104127 0.6686281822 0 -2.2183069398 -0.4478084124 -0.1404866206 0 3.486506865 -1.6929274927 -1.2378279188 0 -2.5569138896 0.9127342573 -0.1895957546 0 -0.350366228 0.7869068657 0.2840477372 0 -0.0947510597 -1.7553913917 0.2557402253 0 -3.1810509604 -1.4274877795 -0.3605257292 0 -3.8484613073 1.3442118261 -0.4555645347 0 4.5936315936 -1.1525648121 -0.3260023427 0 -4.4820376086 -0.995963271 -0.6282161644 0 -4.8138060814 0.3621658115 -0.6764056776 0 1.276233504 2.3814227305 0.6350638329 0 3.1204601352 3.7985231645 1.0231176883 0 2.0150486747 -3.2686823276 -1.4130529037 0 3.4939762703 -3.7648164143 -0.598825532 0 2.8400545651 -2.5587552571 1.4476551541 0 1.5458023983 -3.6450808857 0.9445015075 0 3.9098188654 -1.9371854337 -2.2179006191 0 2.747664989 -0.9036442992 -1.4151946064 0 1.5231463323 -0.6629876874 0.7826433748 0 -2.9195837438 -2.4729481315 -0.3281540056 0 -4.0914340973 2.3991192124 -0.488713937 0 4.1947961153 -0.7702531195 0.6178477653 0 5.3269301013 -1.9310230454 -0.0897610533 0 5.124945274 -0.3258940618 -0.804546221 0 -5.2515705919 -1.7380069996 -0.8045656844 0 -5.8342943352 0.658205673 -0.8881058902 0 4.1784542678 3.6716044892 1.2439095382 0 2.9874395343 4.3480916732 0.0893037745 0 2.6233818623 4.3417763525 1.8290142203 0 -1.2385970556 2.6311717592 0.1146513781