Gaussian 16 GINC-GARGANTILLA PAULAPLA Optimization benomyl CONF5 gas EM64L-G16RevC.01 15-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-3266749/Gau-39324.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266749/" 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 CONF5 gas 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2083 1.3298 1.4165 1.2186 1.4028 1.3792 1.4334 1.4459 1.335 1.0188 1.3785 1.3463 1.0113 1.3021 1.3607 1.5246 1.5243 1.0946 1.094 1.0887 1.0929 1.394 1.3856 1.5218 1.095 1.0937 1.3812 1.3893 1.0766 1.3868 1.0815 1.0901 1.0913 1.0913 1.3909 1.0814 1.0814 1.0908 1.0908 1.087 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 116.7368 108.7517 123.3416 127.8548 121.6788 119.7831 117.3397 110.6851 129.4248 119.8896 118.8799 113.6313 108.0948 109.0732 109.4055 110.1284 106.2238 113.0227 108.754 107.5742 110.4098 109.8737 106.9887 106.461 133.1225 120.4116 112.6425 109.2361 110.0387 109.4339 109.2763 105.9945 106.9397 130.6147 122.445 107.1612 123.3572 129.4812 118.7057 126.4534 114.8276 117.2863 121.6705 121.0425 117.088 121.403 121.509 111.4705 111.2481 111.3469 107.5294 107.5862 107.4542 121.9579 118.6689 119.3732 120.8111 119.449 119.7399 122.6235 109.6599 127.7165 111.9897 111.9546 105.8566 108.49 109.2434 109.2346 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.2394 -179.7236 -61.3361 60.7737 179.7039 0.3039 179.4739 177.8681 -2.9619 -0.1296 179.6844 -177.5523 2.2617 -6.7113 172.0441 170.3671 -10.8775 -94.3011 28.6853 144.2297 72.8558 -164.1577 -48.6134 -7.175 174.1822 -174.6316 6.7256 0.2909 -179.4007 -179.4757 0.8327 -0.1008 -179.8995 179.6912 -0.1075 -178.6305 1.1392 178.9446 -1.016 -61.9978 175.9395 58.1646 176.3677 54.305 -63.4699 61.2818 -60.7809 -178.5557 -178.597 -56.7686 59.2024 -57.6952 64.1332 -179.8958 58.7022 -179.4694 -63.4983 -0.3566 179.366 -179.6542 0.0684 -179.0913 1.1956 -0.0143 -179.7274 179.7621 -60.2247 59.6097 58.0458 178.0589 -62.1067 -57.6084 62.4048 -177.7608 179.6093 -0.3092 -0.0411 -179.9596 -0.0644 -179.9646 179.6506 -0.2497 -0.0379 -179.9887 179.8805 -0.0703 0.0928 -179.9565 179.9923 -0.057 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1701.8302458599 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 16 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00112 0.00296 0.00431 0.00444 0.00477 0.01389 0.01496 0.01633 0.01979 0.02101 0.02137 0.02176 0.02218 0.02220 0.02238 0.02241 0.02255 0.02285 0.02303 0.02405 0.02499 0.02613 0.03446 0.03561 0.03612 0.03853 0.04327 0.04850 0.04917 0.05366 0.05406 0.05536 0.05594 0.08489 0.08567 0.09726 0.10256 0.10732 0.11994 0.12281 0.12456 0.12908 0.13598 0.15684 0.15917 0.15998 0.16000 0.16001 0.16002 0.16008 0.16054 0.16100 0.16168 0.16194 0.21608 0.21900 0.22006 0.22206 0.22606 0.22718 0.23443 0.24378 0.24578 0.24847 0.24988 0.25018 0.25082 0.25706 0.29141 0.29966 0.30232 0.30398 0.34113 0.34261 0.34316 0.34367 0.34437 0.34495 0.34658 0.34671 0.34718 0.34802 0.35051 0.35140 0.35810 0.35830 0.35863 0.35943 0.36701 0.38519 0.39739 0.41184 0.43579 0.43802 0.44663 0.45664 0.46050 0.46742 0.47094 0.48015 0.48198 0.49302 0.51424 0.53830 0.57062 0.58812 0.59900 0.83317 0.89767 0.98325 1.01612 -5.54239212e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 2.29978 2.54749 2.71475 2.32291 2.67450 2.63324 2.73970 2.76013 2.53810 1.93110 2.62609 2.56726 1.91833 2.47898 2.58605 2.89780 2.89484 2.07288 2.07025 2.06183 2.06664 2.65107 2.62900 2.89327 2.07380 2.07033 2.62192 2.63924 2.03724 2.63545 2.04664 2.06630 2.06846 2.06875 2.64342 2.04747 2.04742 2.06290 2.06291 2.05642 2.01856 1.89381 2.15521 2.23383 2.10631 2.11390 2.04675 1.93159 2.27281 2.07877 2.06804 1.98321 1.88755 1.89351 1.91372 1.92101 1.86054 1.97123 1.88706 1.86738 1.92357 1.92659 1.88507 1.86199 2.31525 2.10593 1.96738 1.90620 1.90993 1.91337 1.91014 1.85332 1.86684 2.28308 2.13326 1.87054 2.15623 2.25640 2.07744 2.20138 2.00428 2.04610 2.10653 2.13055 2.04406 2.11467 2.12445 1.94516 1.93670 1.94016 1.88085 1.88101 1.87710 2.12663 2.07263 2.08392 2.11039 2.08357 2.08922 2.13133 1.91889 2.23297 1.93202 1.93205 1.83847 1.90240 1.92935 1.92927 -0.00117 3.14045 -1.05502 1.05652 -3.14088 0.00383 3.13903 3.11935 -0.02863 -0.00292 3.13527 -3.11693 0.02127 -0.06813 3.05986 3.04209 -0.11310 -1.45534 0.67794 2.70447 1.48839 -2.66152 -0.63500 -0.10754 3.04877 -3.05865 0.09767 0.00151 -3.13752 -3.13573 0.00843 0.00088 -3.13705 3.13867 0.00073 -3.13493 0.00247 3.13805 -0.00350 -1.08387 3.08663 1.00576 3.07035 0.95766 -1.12320 1.05877 -1.05391 -3.13478 3.13324 -1.01861 1.00337 -1.03556 1.09578 3.11776 1.00579 3.13713 -1.12407 -0.00323 3.13607 -3.13936 -0.00006 -3.13431 0.01078 0.00017 -3.13793 3.14137 -1.04558 1.04259 1.01407 3.11031 -1.08471 -1.01207 1.08417 -3.11085 3.13898 -0.00224 0.00029 -3.14092 -0.00052 -3.14079 3.13753 -0.00275 -0.00063 3.14104 3.14058 -0.00093 0.00077 -3.14090 3.14104 -0.00063 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 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0.00005 0.00006 0.00005 0.00004 0.00004 -0.00002 -0.00002 -0.00006 -0.00005 0.00002 0.00003 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 2.29977 2.54748 2.71477 2.32293 2.67449 2.63320 2.73975 2.76012 2.53809 1.93110 2.62609 2.56727 1.91833 2.47900 2.58604 2.89778 2.89484 2.07288 2.07025 2.06184 2.06664 2.65108 2.62900 2.89326 2.07380 2.07033 2.62192 2.63923 2.03724 2.63545 2.04664 2.06630 2.06846 2.06875 2.64343 2.04747 2.04742 2.06290 2.06291 2.05642 2.01857 1.89381 2.15519 2.23384 2.10634 2.11389 2.04673 1.93159 2.27283 2.07876 2.06804 1.98321 1.88756 1.89351 1.91373 1.92100 1.86053 1.97123 1.88707 1.86739 1.92357 1.92659 1.88506 1.86198 2.31526 2.10593 1.96739 1.90621 1.90993 1.91337 1.91014 1.85331 1.86684 2.28309 2.13326 1.87055 2.15625 2.25638 2.07742 2.20141 2.00426 2.04610 2.10653 2.13055 2.04406 2.11467 2.12445 1.94516 1.93670 1.94016 1.88085 1.88100 1.87710 2.12663 2.07263 2.08392 2.11039 2.08358 2.08922 2.13133 1.91890 2.23296 1.93201 1.93204 1.83846 1.90241 1.92935 1.92928 -0.00115 3.14046 -1.05504 1.05650 -3.14090 0.00377 3.13904 3.11948 -0.02844 -0.00288 3.13537 -3.11708 0.02117 -0.06815 3.05989 3.04229 -0.11285 -1.45554 0.67775 2.70426 1.48821 -2.66169 -0.63517 -0.10741 3.04885 -3.05854 0.09773 0.00149 -3.13753 -3.13578 0.00838 0.00087 -3.13713 3.13868 0.00069 -3.13494 0.00253 3.13811 -0.00345 -1.08384 3.08665 1.00580 3.07036 0.95767 -1.12318 1.05879 -1.05391 -3.13475 3.13328 -1.01855 1.00342 -1.03550 1.09585 3.11782 1.00585 3.13719 -1.12402 -0.00319 3.13611 -3.13937 -0.00008 -3.13436 0.01074 0.00018 -3.13790 3.14137 -1.04558 1.04259 1.01406 3.11030 -1.08471 -1.01207 1.08417 -3.11085 3.13898 -0.00223 0.00029 -3.14092 -0.00053 -3.14080 3.13751 -0.00276 -0.00062 3.14105 3.14058 -0.00093 0.00077 -3.14090 3.14103 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.000859 0.000160 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.442887e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 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 1.217 1.3481 1.4366 1.2292 1.4153 1.3934 1.4498 1.4606 1.3431 1.0219 1.3897 1.3585 1.0151 1.3118 1.3685 1.5334 1.5319 1.0969 1.0955 1.0911 1.0936 1.4029 1.3912 1.5311 1.0974 1.0956 1.3875 1.3966 1.0781 1.3946 1.083 1.0934 1.0946 1.0947 1.3988 1.0835 1.0834 1.0916 1.0916 1.0882 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 38 115.6552 108.5071 123.4844 127.9889 120.6825 121.1175 117.27 110.6722 130.2224 119.105 118.4902 113.6295 108.1489 108.4903 109.648 110.0656 106.601 112.9432 108.1209 106.9931 110.2122 110.3856 108.0067 106.6841 132.6542 120.6607 112.7228 109.2173 109.4307 109.6282 109.4428 106.1877 106.9619 130.8111 122.2268 107.1743 123.5432 129.2822 119.0285 126.1296 114.8367 117.2329 120.695 122.0718 117.1161 121.1619 121.722 111.4494 110.9646 111.1628 107.7651 107.7737 107.55 121.847 118.7529 119.4001 120.9164 119.3799 119.7037 122.1163 109.944 127.9397 110.6965 110.6982 105.3365 108.9993 110.5435 110.5391 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0672 179.9347 -60.4481 60.5341 -179.9592 0.2192 179.853 178.7256 -1.6406 -0.1676 179.6378 -178.5869 1.2185 -3.9037 175.317 174.2991 -6.4802 -83.3846 38.8431 154.9545 85.2782 -152.4941 -36.3827 -6.1617 174.6819 -175.2475 5.5961 0.0863 -179.7665 -179.6641 0.483 0.0505 -179.7399 179.8325 0.0421 -179.6181 0.1416 179.7972 -0.2008 -62.1012 176.8511 57.6261 175.9179 54.8701 -64.3549 60.663 -60.3847 -179.6097 179.5212 -58.362 57.4889 -59.3333 62.7835 178.6344 57.6277 179.7445 -64.4046 -0.185 179.6833 -179.8719 -0.0035 -179.5826 0.6178 0.0095 -179.7901 179.9871 -59.9072 59.736 58.1021 178.2078 -62.149 -57.9874 62.1183 -178.2385 179.8501 -0.1281 0.0164 -179.9617 -0.0297 -179.9542 179.767 -0.1576 -0.0361 179.9685 179.942 -0.0535 0.0442 -179.9604 179.9683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0364411789 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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2.565392 6.088450 0.000000 4.173949 5.489020 4.035724 2.260788 4.592968 1.389669 3.541561 6.625588 5.985126 1.402887 6.857141 0.000000 3.614214 3.446691 2.756117 1.393450 2.877128 1.358536 1.311820 5.028242 4.328703 2.279632 5.032096 2.260475 0.000000 1.216989 5.054224 5.182532 1.449789 1.343106 3.629775 3.011170 3.237367 2.437077 2.523684 3.971119 3.656566 2.555485 0.000000 2.891386 7.081565 6.152891 2.570349 4.482802 3.566432 4.873417 6.115891 5.526578 1.391208 6.832849 2.427779 3.652161 3.163423 0.000000 5.248766 6.676621 4.950015 3.591073 5.942239 2.525178 4.864287 7.911706 7.304891 2.443176 8.168657 1.387459 3.618619 4.918609 2.852326 0.000000 5.525449 6.152444 7.424964 5.993900 4.471007 7.327842 5.663123 2.550042 3.928375 7.096564 1.531052 7.843097 6.194966 5.171898 7.737041 9.073871 0.000000 4.271507 8.026120 6.771695 3.761163 5.839986 4.112014 5.887100 7.477946 6.920619 2.379974 8.138040 2.745946 4.592107 4.538609 1.396623 2.430300 8.973424 0.000000 5.263671 7.860078 6.275574 4.157453 6.452769 3.721737 5.889734 8.267507 7.691710 2.771780 8.725952 2.373589 4.585792 5.254883 2.443153 1.394623 9.572429 1.398837 0.000000 5.573084 1.348075 1.229229 3.614834 4.006474 2.828786 1.368481 5.817282 5.223331 4.561709 5.276319 4.184212 2.303532 4.377128 5.946377 5.337409 6.405523 6.792345 6.545792 0.000000 7.682267 1.436584 2.635809 5.916330 5.774967 5.094324 3.549881 7.132404 6.676050 6.918904 6.235602 6.478592 4.653103 6.468832 8.302068 7.528083 7.207301 9.135448 8.806271 2.357545 0.000000 4.178379 6.698506 7.955767 5.459320 3.415861 7.362500 5.728266 1.096921 2.145363 6.574014 2.163311 7.654242 6.085086 4.155296 6.969773 8.925392 2.789984 8.335676 9.209213 6.820607 7.994242 0.000000 2.958043 6.280333 7.090723 4.204595 2.742810 6.117432 4.900387 1.095527 2.148767 5.162245 2.167586 6.254219 4.967381 3.016495 5.504881 7.452985 2.782607 6.821764 7.680109 6.089787 7.635050 1.757862 0.000000 2.545976 6.204423 7.095554 4.003124 2.077280 6.087634 4.766957 2.167492 1.091076 5.043718 3.501474 6.221467 4.854992 2.592380 5.370633 7.464069 4.713509 6.756650 7.674628 6.035305 7.611839 2.445094 2.484815 0.000000 3.799598 5.059154 6.424002 4.402847 2.064704 6.112465 4.204759 2.171586 1.093618 5.710505 2.805830 6.624674 4.766163 3.270483 6.394816 7.977445 4.235199 7.776674 8.468674 5.242043 6.376995 2.510441 3.062081 1.767531 0.000000 5.182816 4.822747 6.488043 5.407072 3.409633 6.724738 4.611488 2.158158 2.794449 6.739249 1.097406 7.443338 5.433683 4.546917 7.571171 8.797036 2.162688 8.897098 9.439052 5.313508 5.927691 2.505621 3.068158 3.774204 2.588655 0.000000 4.262155 4.195002 5.371053 4.128173 2.722737 5.320098 3.508783 2.159530 2.790326 5.366679 1.095571 5.986766 4.128925 3.531331 6.249203 7.293103 2.158953 7.498153 7.952278 4.311671 5.406865 3.065893 2.524026 3.798343 3.114295 1.753549 0.000000 3.156886 3.319150 4.173602 2.456646 1.021892 3.791558 1.864271 3.040715 2.172628 3.871352 3.121101 4.493648 2.433828 2.026307 4.911962 5.879886 4.562113 6.189483 6.596175 3.068730 4.753836 3.997182 3.419152 2.978216 2.390461 3.293517 2.540313 0.000000 2.304203 7.508929 6.860352 2.902731 4.302742 4.394712 5.286397 5.659319 5.106575 2.151483 6.575544 3.407684 4.196876 2.972357 1.078060 3.930360 7.448398 2.170647 3.427269 6.489043 8.813138 6.400622 4.991972 4.781319 6.036850 7.338310 6.151361 4.933399 0.000000 6.248895 6.824377 4.856228 4.414467 6.726861 2.858863 5.270996 8.735365 8.134845 3.425702 8.857810 2.157114 4.145789 5.811432 3.935318 1.083036 9.746290 3.420141 2.169400 5.478996 7.490747 9.777707 8.324721 8.371320 8.740949 9.439758 7.917723 6.533713 5.013329 0.000000 6.366979 5.989163 7.341393 6.520183 5.122145 7.578178 5.848497 3.503128 4.740976 7.638240 2.182682 8.225962 6.506384 5.875440 8.394917 9.444375 1.093437 9.584062 10.056339 6.374412 6.872918 3.792727 3.789597 5.625219 4.918091 2.506051 2.501598 5.013004 8.215507 10.020543 0.000000 5.271053 6.596563 7.571556 5.827808 4.639195 7.177999 5.832293 2.813400 4.242627 6.767898 2.177486 7.540493 6.152071 5.064159 7.286836 8.684169 1.094582 8.454331 9.082851 6.646704 7.687898 3.153056 2.600073 4.910658 4.785093 3.078191 2.521193 4.838408 6.984654 9.382566 1.767504 0.000000 6.048780 7.019566 8.410566 6.804579 5.080601 8.284348 6.564451 2.815149 4.249954 7.912074 2.180085 8.753775 7.104564 5.827371 8.459267 9.992979 1.094735 9.728404 10.421728 7.345235 8.069153 2.609263 3.136119 4.896392 4.463531 2.528100 3.076747 5.280747 8.060211 10.710663 1.767725 1.766128 0.000000 4.778957 9.064836 7.853908 4.682608 6.597049 5.193835 6.899419 8.062249 7.548765 3.362682 8.839312 3.829349 5.620454 5.263907 2.140161 3.404313 9.610473 1.083477 2.149118 7.850429 10.199517 8.840356 7.333932 7.261353 8.447638 9.637109 8.280042 7.051772 2.490508 4.308258 10.282488 9.031396 10.301467 0.000000 6.286096 8.802283 7.087844 5.239085 7.535553 4.644186 6.901465 9.322174 8.765398 3.855076 9.777061 3.360730 5.609657 6.329785 3.416000 2.145092 10.579527 2.152343 1.083449 7.469789 9.673109 10.254666 8.701915 8.721920 9.547755 10.505495 8.994786 7.672820 4.314130 2.495723 11.047950 10.049109 11.433769 2.467589 0.000000 8.071263 2.089004 2.631124 6.188766 6.248830 5.151881 3.913230 7.861834 7.233911 7.085244 7.099634 6.525881 4.883237 6.858068 8.467155 7.480826 8.163662 9.213797 8.790990 2.661665 1.091641 8.732157 8.354916 8.089916 6.912727 6.788591 6.269884 5.243049 9.042294 7.354234 7.893279 8.625992 9.017062 10.284715 9.607492 0.000000 8.039506 2.089027 2.631463 6.186636 6.271016 5.150981 3.914292 7.512790 7.221346 7.080855 6.512396 6.522725 4.882986 6.848600 8.462042 7.477931 7.312551 9.209005 8.787080 2.662300 1.091645 8.417365 7.911295 8.185277 7.040189 6.322554 5.606466 5.272029 9.035946 7.352556 6.879611 7.697613 8.240677 10.279380 9.603687 1.777439 0.000000 8.187021 2.018644 3.694638 6.623350 6.120225 6.046569 4.242326 7.210945 6.818179 7.733715 6.217905 7.414934 5.454241 6.985593 9.097347 8.522791 7.139744 10.013563 9.768287 3.233527 1.088211 7.969327 7.834941 7.790467 6.376594 5.739968 5.524502 5.111573 9.523018 8.535928 6.731275 7.751218 7.911010 11.062178 10.666026 1.791542 1.791496 0.000000 5.465349 3.912043 1.987591 3.169441 4.921343 1.015136 2.685950 6.995745 6.367246 3.241283 6.798898 2.187149 2.053714 4.535110 4.524533 2.964791 7.820168 4.921853 4.307331 2.575805 4.595605 8.071935 6.892170 6.901957 6.731974 7.163144 5.786466 4.363018 5.392287 2.924153 7.943247 7.724508 8.814389 6.002897 5.100347 4.551863 4.551460 5.623392 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317759 0.2313153 0.1487254 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.43D-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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 7.83453115e-02 6.94886539e-01 3.26864324e-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 -0.006278863 -0.015164240 -0.000288584 0.013003934 -0.005143796 -0.002578298 -0.009335390 0.014028092 0.004483579 -0.000097689 -0.003589592 -0.001017197 0.004950303 0.003502384 -0.002237904 -0.003358857 0.010437992 0.002761883 0.007576022 -0.003465304 -0.001722696 0.000333121 -0.002581914 0.001223903 0.003382188 -0.005379643 -0.004764687 -0.003540348 -0.003347254 -0.000458241 0.000316236 0.002578347 -0.000298986 -0.004604739 0.002043768 0.001137133 0.003572958 0.001247212 -0.000285694 0.002364697 0.003177066 -0.000464376 0.000323882 -0.005928591 -0.001460506 -0.001760631 0.005161020 0.001384629 0.001791518 -0.000173948 0.002641060 -0.003850942 -0.003825870 -0.000470918 -0.005422853 0.001472264 0.000888986 -0.003582702 -0.007567137 -0.001778023 0.007006280 0.010728282 0.002012939 0.001081027 -0.001315030 -0.000501380 -0.001384445 0.000050666 0.000929926 -0.002016678 -0.000527304 0.000188622 0.001238621 0.000940962 -0.000783208 0.000927201 0.000421785 -0.001474455 -0.001172291 0.000820548 0.000015214 -0.000348440 0.002439677 0.000996711 0.002008995 -0.000398574 -0.000236356 0.000224669 0.001251998 0.000251617 0.001326154 0.001798631 0.000841756 -0.001652500 -0.000710858 0.001504781 0.001329712 -0.001901523 -0.000588083 -0.001115721 -0.001141660 -0.000122193 -0.001503071 0.000366877 0.000268790 -0.002341235 -0.000471705 -0.001234334 -0.002083541 -0.001075275 0.001231967 0.001406236 -0.001125695 -0.000436979 0.001287180 0.002367341 0.000439603 0.015164240 0.003757928 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.399113853934 -989.399116019882 -0.000002165948 -989.399116012767 0.000000007115 -989.399116044351 -0.000000031584 -989.399116044972 -0.000000000622 -989.399116045332 -0.000000000360 -989.399116045300 0.000000000032 -989.399116045205 0.000000000095 -989.399116045 8 9.853593189760e+02 -5.683176699940e+03 2.020598091317e+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) PT34128S Tue Mar 15 22:43:57 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 -0.342171 -0.068005 -0.323797 -0.218856 -0.203305 -0.277217 -0.607063 -0.020414 -0.311397 1.093357 -0.155746 0.371576 0.423343 -0.014232 -0.567450 -0.688402 -0.571821 -0.447369 -0.192745 0.121088 -0.097155 0.133952 0.155428 0.181534 0.151950 0.135491 0.159770 0.390656 0.166766 0.118502 0.137259 0.135115 0.130996 0.130198 0.129235 0.155364 0.155558 0.155124 0.374881 -0.00000 -19.16883 -19.11179 -19.10165 -14.39814 -14.38445 -14.33805 -14.31470 -10.32656 -10.31933 -10.31928 -10.23821 -10.23648 -10.22655 -10.20862 -10.19646 -10.18965 -10.18919 -10.18575 -10.16800 -10.16641 -10.15867 -1.11781 -1.08517 -1.05253 -1.02255 -0.95021 -0.93444 -0.92425 -0.86641 -0.79923 -0.77124 -0.76752 -0.74078 -0.73082 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0.25074 0.25420 0.25692 0.25847 0.26233 0.26481 0.26570 0.26769 0.27711 0.27987 0.28390 0.28819 0.29137 0.29252 0.29837 0.30093 0.30476 0.30926 0.31287 0.31346 0.31905 0.32261 0.32679 0.32934 0.33299 0.33990 0.34208 0.34721 0.35138 0.35677 0.35830 0.36331 0.37396 0.38569 0.39743 0.39985 0.40374 0.41133 0.41932 0.42608 0.42712 0.43464 0.44038 0.44537 0.44924 0.45609 0.46430 0.46932 0.47853 0.48913 0.49711 0.50583 0.51496 0.51817 0.51878 0.52930 0.53162 0.53648 0.53724 0.54570 0.55541 0.56331 0.56838 0.57233 0.57298 0.57765 0.58667 0.59115 0.60083 0.60460 0.60952 0.61513 0.63187 0.63284 0.64149 0.64196 0.64810 0.65437 0.65988 0.66433 0.66745 0.67907 0.68650 0.69075 0.69656 0.69963 0.70279 0.70839 0.71081 0.71777 0.72479 0.72791 0.73681 0.73988 0.74696 0.75128 0.75273 0.76267 0.76728 0.77255 0.77616 0.79203 0.79599 0.81402 0.82484 0.83252 0.84218 0.85644 0.85862 0.86654 0.88395 0.88979 0.89948 0.90382 0.91925 0.91994 0.92776 0.93399 0.95102 0.95622 0.96815 0.97635 0.98535 0.99024 0.99831 0.99969 1.00719 1.01509 1.01589 1.02516 1.03452 1.05296 1.06064 1.06884 1.07484 1.07819 1.08424 1.09094 1.10634 1.11693 1.12400 1.12415 1.13873 1.14538 1.15401 1.16225 1.16749 1.17498 1.18372 1.20685 1.21798 1.23087 1.25513 1.25747 1.27995 1.28631 1.29430 1.30526 1.31475 1.33349 1.34887 1.36759 1.37088 1.37573 1.38704 1.40245 1.41702 1.42623 1.43414 1.45105 1.46561 1.46684 1.49280 1.50472 1.50798 1.52053 1.52990 1.53693 1.54356 1.54779 1.54834 1.55601 1.55957 1.56717 1.56871 1.57224 1.58522 1.58765 1.60447 1.61314 1.62287 1.62638 1.63570 1.64919 1.65372 1.66186 1.67043 1.67907 1.68301 1.69305 1.70177 1.70561 1.71303 1.72422 1.73266 1.73757 1.73969 1.74807 1.75962 1.76715 1.78351 1.79750 1.80603 1.81765 1.83217 1.84278 1.86127 1.86830 1.87097 1.87444 1.88567 1.89172 1.89393 1.89761 1.91487 1.91728 1.93525 1.94512 1.95112 1.97886 1.98542 2.00578 2.01302 2.02618 2.03892 2.05406 2.06855 2.08826 2.09983 2.10496 2.10799 2.12259 2.12691 2.14995 2.17226 2.18002 2.19350 2.19955 2.20337 2.21780 2.22727 2.23867 2.26920 2.27646 2.30939 2.31832 2.32657 2.33945 2.36063 2.38765 2.39392 2.40459 2.41847 2.42248 2.43218 2.44180 2.46085 2.46906 2.48272 2.49359 2.51473 2.52071 2.52839 2.53237 2.53711 2.54277 2.54466 2.56065 2.58067 2.59044 2.60669 2.61107 2.62180 2.63185 2.63884 2.65778 2.67047 2.67489 2.69190 2.70323 2.71290 2.71754 2.72177 2.72694 2.73410 2.74140 2.75938 2.76297 2.77427 2.78736 2.79279 2.80811 2.81104 2.81454 2.82077 2.82686 2.84504 2.85408 2.85814 2.86515 2.87385 2.88516 2.89166 2.90995 2.91683 2.92754 2.93438 2.95084 2.95729 2.98444 2.99878 3.00370 3.00642 3.03454 3.04288 3.04810 3.06278 3.07167 3.11619 3.14161 3.20247 3.21803 3.24778 3.26062 3.31236 3.32132 3.35803 3.36131 3.36871 3.40500 3.41853 3.43972 3.46515 3.49456 3.52715 3.54629 3.56757 3.61408 3.63637 3.64372 3.67161 3.71361 3.75417 3.76980 3.78532 3.81160 3.82330 3.82430 3.84656 3.85964 3.87430 3.89359 3.89530 3.92339 3.94423 3.96478 3.97038 4.03013 4.04072 4.06412 4.09627 4.12093 4.12895 4.21359 4.21814 4.34871 4.46831 4.70387 4.78092 4.83627 4.89450 4.95112 4.98188 5.04536 5.08888 5.09311 5.17479 5.27521 5.33739 5.34757 5.44522 5.71353 5.83295 5.89757 23.61635 23.82336 23.85726 23.87473 23.88668 23.90729 23.91205 23.92898 23.94564 23.96222 23.97654 24.05756 24.09270 24.18106 35.52119 35.64039 35.69783 35.72886 49.92571 50.01186 50.06034 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 -0.335073 -0.082816 -0.320837 -0.194542 -0.237550 -0.289272 -0.587582 -0.043260 -0.268232 1.075792 -0.152093 0.381079 0.360779 -0.023632 -0.546679 -0.673818 -0.580944 -0.442812 -0.187468 0.108284 -0.083867 0.133518 0.160302 0.178493 0.152095 0.134051 0.155578 0.402689 0.170903 0.120637 0.137779 0.135666 0.132239 0.132366 0.131161 0.156518 0.157070 0.156240 0.377238 -0.00000 1.04771342e-03 6.41153773e-01 1.41402231e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0027 1.6297 0.3594 1.6688 -107.9609 -125.7246 -126.7836 0.7565 -4.1803 -0.1779 12.1955 -5.5682 -6.6272 0.7565 -4.1803 -0.1779 -25.6057 65.0028 -10.3153 33.2282 12.2041 6.1533 16.2677 11.5620 -4.1130 2.8028 -5401.7682 -3557.6716 -600.0527 66.1086 -138.5519 219.1280 -28.8558 -3.1149 18.4903 -1379.3917 -1105.6567 -707.0156 41.7912 -26.2209 -4.0621 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.399116 4.331E-9 6.102E-6 9.2328728,-4.0717495,-5.1611233,-1.1123791,-2.5068002,0.23173 C01 [X(C14H18N4O3)] 0.0770137 0.633879 0.1527747 -0.000000925 0.000011237 0.000005223 -0.000008527 0.000003286 0.000002083 -0.000013876 0.000013235 0.000007418 -0.000003528 0.000022441 0.000022035 -0.000003255 -0.000000617 0.000002269 -0.000008072 0.000006002 0.000003247 0.000003375 0.000004520 -0.000001849 -0.000001011 0.000000240 -0.000001949 -0.000001443 0.000004328 0.000001382 -0.000003571 -0.000002002 -0.000010308 -0.000000098 -0.000001046 0.000002661 0.000003588 0.000001218 -0.000000818 0.000000362 -0.000015270 -0.000002593 0.000009763 -0.000023624 -0.000020631 0.000003665 0.000002179 0.000002352 -0.000002713 -0.000003090 0.000001464 -0.000000460 0.000000844 -0.000003556 -0.000000027 -0.000002410 -0.000000155 0.000000821 0.000003591 0.000001614 0.000021200 -0.000017325 -0.000009707 0.000000613 -0.000004161 -0.000001066 -0.000000292 0.000000393 -0.000002140 0.000000246 0.000000736 -0.000000199 0.000000227 -0.000001763 -0.000001902 0.000000633 -0.000001162 -0.000001268 -0.000000206 0.000000331 -0.000000899 -0.000000144 0.000000643 -0.000001063 0.000000354 -0.000001889 0.000007548 0.000000101 -0.000001023 0.000000248 0.000001390 0.000000946 0.000000491 0.000000155 -0.000000215 -0.000000217 0.000000105 -0.000000713 -0.000000080 0.000000454 -0.000000820 -0.000000041 -0.000000127 0.000000454 0.000000474 -0.000000009 -0.000000844 0.000000213 -0.000000408 0.000000540 0.000000773 -0.000000194 0.000000474 0.000000230 0.000000062 -0.000000182 0.000000235 0.000001771 0.000000518 -0.000001518 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-GARGANTILLA PAULAPLA Optimization benomyl CONF5 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 CONF5 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/CONF5/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 1.217 1.3481 1.4366 1.2292 1.4153 1.3934 1.4498 1.4606 1.3431 1.0219 1.3897 1.3585 1.0151 1.3118 1.3685 1.5334 1.5319 1.0969 1.0955 1.0911 1.0936 1.4029 1.3912 1.5311 1.0974 1.0956 1.3875 1.3966 1.0781 1.3946 1.083 1.0934 1.0946 1.0947 1.3988 1.0835 1.0834 1.0916 1.0916 1.0882 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 38 115.6552 108.5071 123.4844 127.9889 120.6825 121.1175 117.27 110.6722 130.2224 119.105 118.4902 113.6295 108.1489 108.4903 109.648 110.0656 106.601 112.9432 108.1209 106.9931 110.2122 110.3856 108.0067 106.6841 132.6542 120.6607 112.7228 109.2173 109.4307 109.6282 109.4428 106.1877 106.9619 130.8111 122.2268 107.1743 123.5432 129.2822 119.0285 126.1296 114.8367 117.2329 120.695 122.0718 117.1161 121.1619 121.722 111.4494 110.9646 111.1628 107.7651 107.7737 107.55 121.847 118.7529 119.4001 120.9164 119.3799 119.7037 122.1163 109.944 127.9397 110.6965 110.6982 105.3365 108.9993 110.5435 110.5391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 -0.0672 179.9347 -60.4481 60.5341 -179.9592 0.2192 179.853 178.7256 -1.6406 -0.1676 179.6378 -178.5869 1.2185 -3.9037 175.317 174.2991 -6.4802 -83.3846 38.8431 154.9545 85.2782 -152.4941 -36.3827 -6.1617 174.6819 -175.2475 5.5961 0.0863 -179.7665 -179.6641 0.483 0.0505 -179.7399 179.8325 0.0421 -179.6181 0.1416 179.7972 -0.2008 -62.1012 176.8511 57.6261 175.9179 54.8701 -64.3549 60.663 -60.3847 -179.6097 179.5212 -58.362 57.4889 -59.3333 62.7835 178.6344 57.6277 179.7445 -64.4046 -0.185 179.6833 -179.8719 -0.0035 -179.5826 0.6178 0.0095 -179.7901 179.9871 -59.9072 59.736 58.1021 178.2078 -62.149 -57.9874 62.1183 -178.2385 179.8501 -0.1281 0.0164 -179.9617 -0.0297 -179.9542 179.767 -0.1576 -0.0361 179.9685 179.942 -0.0535 0.0442 -179.9604 179.9683 -0.0363 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00109 0.00229 0.00259 0.00285 0.00314 0.00361 0.00447 0.00503 0.01081 0.01227 0.01335 0.01578 0.01646 0.01708 0.01827 0.01931 0.02027 0.02408 0.02729 0.02965 0.02981 0.03382 0.03423 0.03758 0.03867 0.03895 0.03988 0.04348 0.04562 0.04597 0.04815 0.04920 0.05610 0.07089 0.07385 0.08334 0.08337 0.08462 0.09597 0.09951 0.10877 0.10989 0.11953 0.12012 0.12043 0.12132 0.12248 0.12563 0.12839 0.13665 0.13792 0.15973 0.16346 0.17335 0.18651 0.18678 0.18756 0.19329 0.19347 0.19633 0.21751 0.22083 0.22346 0.23362 0.23427 0.23892 0.24650 0.25082 0.27063 0.27564 0.28250 0.29017 0.31060 0.31132 0.32085 0.32418 0.32715 0.32865 0.32963 0.33050 0.33157 0.33392 0.33501 0.33504 0.33757 0.34071 0.34497 0.35508 0.35648 0.35881 0.35933 0.36192 0.36803 0.37518 0.39344 0.39482 0.40432 0.41044 0.41957 0.44921 0.46060 0.46502 0.48348 0.50393 0.50776 0.51227 0.54439 0.75511 0.81131 0.83597 0.90000 Angle between quadratic step and forces= 73.62 degrees. 1 2 0.00061304 0.00000014 0.00000007 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 2.29978 2.54749 2.71475 2.32291 2.67450 2.63324 2.73970 2.76013 2.53810 1.93110 2.62609 2.56726 1.91833 2.47898 2.58605 2.89780 2.89484 2.07288 2.07025 2.06183 2.06664 2.65107 2.62900 2.89327 2.07380 2.07033 2.62192 2.63924 2.03724 2.63545 2.04664 2.06630 2.06846 2.06875 2.64342 2.04747 2.04742 2.06290 2.06291 2.05642 2.01856 1.89381 2.15521 2.23383 2.10631 2.11390 2.04675 1.93159 2.27281 2.07877 2.06804 1.98321 1.88755 1.89351 1.91372 1.92101 1.86054 1.97123 1.88706 1.86738 1.92357 1.92659 1.88507 1.86199 2.31525 2.10593 1.96738 1.90620 1.90993 1.91337 1.91014 1.85332 1.86684 2.28308 2.13326 1.87054 2.15623 2.25640 2.07744 2.20138 2.00428 2.04610 2.10653 2.13055 2.04406 2.11467 2.12445 1.94516 1.93670 1.94016 1.88085 1.88101 1.87710 2.12663 2.07263 2.08392 2.11039 2.08357 2.08922 2.13133 1.91889 2.23297 1.93202 1.93205 1.83847 1.90240 1.92935 1.92927 -0.00117 3.14045 -1.05502 1.05652 -3.14088 0.00383 3.13903 3.11935 -0.02863 -0.00292 3.13527 -3.11693 0.02127 -0.06813 3.05986 3.04209 -0.11310 -1.45534 0.67794 2.70447 1.48839 -2.66152 -0.63500 -0.10754 3.04877 -3.05865 0.09767 0.00151 -3.13752 -3.13573 0.00843 0.00088 -3.13705 3.13867 0.00073 -3.13493 0.00247 3.13805 -0.00350 -1.08387 3.08663 1.00576 3.07035 0.95766 -1.12320 1.05877 -1.05391 -3.13478 3.13324 -1.01861 1.00337 -1.03556 1.09578 3.11776 1.00579 3.13713 -1.12407 -0.00323 3.13607 -3.13936 -0.00006 -3.13431 0.01078 0.00017 -3.13793 3.14137 -1.04558 1.04259 1.01407 3.11031 -1.08471 -1.01207 1.08417 -3.11085 3.13898 -0.00224 0.00029 -3.14092 -0.00052 -3.14079 3.13753 -0.00275 -0.00063 3.14104 3.14058 -0.00093 0.00077 -3.14090 3.14104 -0.00063 -0.00001 -0.00001 -0.00000 0.00002 -0.00000 -0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -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 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 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 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-0.00023 -0.00001 -0.00009 -0.00010 -0.00018 -0.00004 -0.00007 0.00004 0.00001 -0.00007 -0.00004 0.00011 0.00012 0.00005 0.00004 0.00006 0.00005 0.00004 0.00007 0.00004 0.00003 0.00006 0.00004 0.00005 0.00004 0.00003 0.00004 0.00003 0.00004 0.00005 0.00004 0.00006 0.00013 -0.00010 -0.00004 -0.00016 -0.00020 0.00005 0.00001 0.00003 0.00003 0.00003 0.00003 0.00002 0.00003 0.00003 0.00003 0.00003 0.00008 0.00008 -0.00000 -0.00001 -0.00003 -0.00003 0.00001 0.00001 0.00002 0.00002 0.00003 0.00002 -0.00001 0.00000 -0.00001 -0.00001 2.29975 2.54746 2.71474 2.32294 2.67449 2.63319 2.73979 2.76011 2.53807 1.93110 2.62609 2.56728 1.91833 2.47900 2.58604 2.89778 2.89484 2.07288 2.07024 2.06184 2.06664 2.65108 2.62900 2.89326 2.07380 2.07033 2.62192 2.63924 2.03724 2.63545 2.04664 2.06630 2.06846 2.06875 2.64342 2.04747 2.04742 2.06290 2.06291 2.05642 2.01858 1.89382 2.15519 2.23385 2.10635 2.11393 2.04675 1.93158 2.27285 2.07875 2.06803 1.98321 1.88754 1.89352 1.91372 1.92100 1.86055 1.97123 1.88708 1.86740 1.92356 1.92658 1.88506 1.86198 2.31526 2.10593 1.96739 1.90620 1.90992 1.91338 1.91014 1.85332 1.86684 2.28309 2.13326 1.87055 2.15625 2.25638 2.07741 2.20143 2.00425 2.04610 2.10653 2.13055 2.04407 2.11466 2.12446 1.94516 1.93670 1.94016 1.88085 1.88100 1.87710 2.12663 2.07263 2.08392 2.11039 2.08358 2.08922 2.13132 1.91891 2.23296 1.93202 1.93205 1.83847 1.90238 1.92935 1.92927 -0.00117 3.14046 -1.05502 1.05651 -3.14089 0.00374 3.13913 3.11994 -0.02785 -0.00285 3.13538 -3.11757 0.02065 -0.06813 3.05996 3.04291 -0.11219 -1.45571 0.67757 2.70409 1.48852 -2.66139 -0.63486 -0.10718 3.04903 -3.05878 0.09744 0.00149 -3.13761 -3.13583 0.00825 0.00084 -3.13712 3.13871 0.00074 -3.13500 0.00243 3.13816 -0.00338 -1.08382 3.08667 1.00583 3.07040 0.95770 -1.12314 1.05881 -1.05388 -3.13473 3.13328 -1.01856 1.00341 -1.03553 1.09582 3.11778 1.00583 3.13718 -1.12404 -0.00317 3.13619 -3.13946 -0.00010 -3.13447 0.01058 0.00022 -3.13791 3.14140 -1.04555 1.04262 1.01410 3.11034 -1.08468 -1.01204 1.08419 -3.11082 3.13906 -0.00216 0.00028 -3.14093 -0.00055 -3.14082 3.13753 -0.00274 -0.00061 3.14106 3.14061 -0.00091 0.00077 -3.14090 3.14103 -0.00064 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000020 0.000003 0.002954 0.000613 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.216243e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1687.8563796527 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 -0.0362060502 0.000000 6.266582 0.000000 6.322011 2.256160 0.000000 2.301143 4.607381 4.149343 0.000000 2.283088 4.339596 5.040223 2.354065 0.000000 4.492013 4.158137 2.660235 2.214786 4.187195 0.000000 4.212859 2.224542 2.335006 2.383842 2.706659 2.413131 0.000000 3.445212 5.800012 6.922486 4.454270 2.496196 6.295597 4.700059 0.000000 2.821768 5.282332 6.341206 3.725036 1.460597 5.640964 4.022604 1.533448 0.000000 2.824580 5.723755 4.773698 1.415283 3.682069 2.244277 3.538888 5.606760 4.952892 0.000000 4.499548 5.041927 6.386327 4.849347 3.064866 6.276265 4.425762 1.531884 2.565392 6.088450 0.000000 4.173949 5.489020 4.035724 2.260788 4.592968 1.389669 3.541561 6.625588 5.985126 1.402887 6.857141 0.000000 3.614214 3.446691 2.756117 1.393450 2.877128 1.358536 1.311820 5.028242 4.328703 2.279632 5.032096 2.260475 0.000000 1.216989 5.054224 5.182532 1.449789 1.343106 3.629775 3.011170 3.237367 2.437077 2.523684 3.971119 3.656566 2.555485 0.000000 2.891386 7.081565 6.152891 2.570349 4.482802 3.566432 4.873417 6.115891 5.526578 1.391208 6.832849 2.427779 3.652161 3.163423 0.000000 5.248766 6.676621 4.950015 3.591073 5.942239 2.525178 4.864287 7.911706 7.304891 2.443176 8.168657 1.387459 3.618619 4.918609 2.852326 0.000000 5.525449 6.152444 7.424964 5.993900 4.471007 7.327842 5.663123 2.550042 3.928375 7.096564 1.531052 7.843097 6.194966 5.171898 7.737041 9.073871 0.000000 4.271507 8.026120 6.771695 3.761163 5.839986 4.112014 5.887100 7.477946 6.920619 2.379974 8.138040 2.745946 4.592107 4.538609 1.396623 2.430300 8.973424 0.000000 5.263671 7.860078 6.275574 4.157453 6.452769 3.721737 5.889734 8.267507 7.691710 2.771780 8.725952 2.373589 4.585792 5.254883 2.443153 1.394623 9.572429 1.398837 0.000000 5.573084 1.348075 1.229229 3.614834 4.006474 2.828786 1.368481 5.817282 5.223331 4.561709 5.276319 4.184212 2.303532 4.377128 5.946377 5.337409 6.405523 6.792345 6.545792 0.000000 7.682267 1.436584 2.635809 5.916330 5.774967 5.094324 3.549881 7.132404 6.676050 6.918904 6.235602 6.478592 4.653103 6.468832 8.302068 7.528083 7.207301 9.135448 8.806271 2.357545 0.000000 4.178379 6.698506 7.955767 5.459320 3.415861 7.362500 5.728266 1.096921 2.145363 6.574014 2.163311 7.654242 6.085086 4.155296 6.969773 8.925392 2.789984 8.335676 9.209213 6.820607 7.994242 0.000000 2.958043 6.280333 7.090723 4.204595 2.742810 6.117432 4.900387 1.095527 2.148767 5.162245 2.167586 6.254219 4.967381 3.016495 5.504881 7.452985 2.782607 6.821764 7.680109 6.089787 7.635050 1.757862 0.000000 2.545976 6.204423 7.095554 4.003124 2.077280 6.087634 4.766957 2.167492 1.091076 5.043718 3.501474 6.221467 4.854992 2.592380 5.370633 7.464069 4.713509 6.756650 7.674628 6.035305 7.611839 2.445094 2.484815 0.000000 3.799598 5.059154 6.424002 4.402847 2.064704 6.112465 4.204759 2.171586 1.093618 5.710505 2.805830 6.624674 4.766163 3.270483 6.394816 7.977445 4.235199 7.776674 8.468674 5.242043 6.376995 2.510441 3.062081 1.767531 0.000000 5.182816 4.822747 6.488043 5.407072 3.409633 6.724738 4.611488 2.158158 2.794449 6.739249 1.097406 7.443338 5.433683 4.546917 7.571171 8.797036 2.162688 8.897098 9.439052 5.313508 5.927691 2.505621 3.068158 3.774204 2.588655 0.000000 4.262155 4.195002 5.371053 4.128173 2.722737 5.320098 3.508783 2.159530 2.790326 5.366679 1.095571 5.986766 4.128925 3.531331 6.249203 7.293103 2.158953 7.498153 7.952278 4.311671 5.406865 3.065893 2.524026 3.798343 3.114295 1.753549 0.000000 3.156886 3.319150 4.173602 2.456646 1.021892 3.791558 1.864271 3.040715 2.172628 3.871352 3.121101 4.493648 2.433828 2.026307 4.911962 5.879886 4.562113 6.189483 6.596175 3.068730 4.753836 3.997182 3.419152 2.978216 2.390461 3.293517 2.540313 0.000000 2.304203 7.508929 6.860352 2.902731 4.302742 4.394712 5.286397 5.659319 5.106575 2.151483 6.575544 3.407684 4.196876 2.972357 1.078060 3.930360 7.448398 2.170647 3.427269 6.489043 8.813138 6.400622 4.991972 4.781319 6.036850 7.338310 6.151361 4.933399 0.000000 6.248895 6.824377 4.856228 4.414467 6.726861 2.858863 5.270996 8.735365 8.134845 3.425702 8.857810 2.157114 4.145789 5.811432 3.935318 1.083036 9.746290 3.420141 2.169400 5.478996 7.490747 9.777707 8.324721 8.371320 8.740949 9.439758 7.917723 6.533713 5.013329 0.000000 6.366979 5.989163 7.341393 6.520183 5.122145 7.578178 5.848497 3.503128 4.740976 7.638240 2.182682 8.225962 6.506384 5.875440 8.394917 9.444375 1.093437 9.584062 10.056339 6.374412 6.872918 3.792727 3.789597 5.625219 4.918091 2.506051 2.501598 5.013004 8.215507 10.020543 0.000000 5.271053 6.596563 7.571556 5.827808 4.639195 7.177999 5.832293 2.813400 4.242627 6.767898 2.177486 7.540493 6.152071 5.064159 7.286836 8.684169 1.094582 8.454331 9.082851 6.646704 7.687898 3.153056 2.600073 4.910658 4.785093 3.078191 2.521193 4.838408 6.984654 9.382566 1.767504 0.000000 6.048780 7.019566 8.410566 6.804579 5.080601 8.284348 6.564451 2.815149 4.249954 7.912074 2.180085 8.753775 7.104564 5.827371 8.459267 9.992979 1.094735 9.728404 10.421728 7.345235 8.069153 2.609263 3.136119 4.896392 4.463531 2.528100 3.076747 5.280747 8.060211 10.710663 1.767725 1.766128 0.000000 4.778957 9.064836 7.853908 4.682608 6.597049 5.193835 6.899419 8.062249 7.548765 3.362682 8.839312 3.829349 5.620454 5.263907 2.140161 3.404313 9.610473 1.083477 2.149118 7.850429 10.199517 8.840356 7.333932 7.261353 8.447638 9.637109 8.280042 7.051772 2.490508 4.308258 10.282488 9.031396 10.301467 0.000000 6.286096 8.802283 7.087844 5.239085 7.535553 4.644186 6.901465 9.322174 8.765398 3.855076 9.777061 3.360730 5.609657 6.329785 3.416000 2.145092 10.579527 2.152343 1.083449 7.469789 9.673109 10.254666 8.701915 8.721920 9.547755 10.505495 8.994786 7.672820 4.314130 2.495723 11.047950 10.049109 11.433769 2.467589 0.000000 8.071263 2.089004 2.631124 6.188766 6.248830 5.151881 3.913230 7.861834 7.233911 7.085244 7.099634 6.525881 4.883237 6.858068 8.467155 7.480826 8.163662 9.213797 8.790990 2.661665 1.091641 8.732157 8.354916 8.089916 6.912727 6.788591 6.269884 5.243049 9.042294 7.354234 7.893279 8.625992 9.017062 10.284715 9.607492 0.000000 8.039506 2.089027 2.631463 6.186636 6.271016 5.150981 3.914292 7.512790 7.221346 7.080855 6.512396 6.522725 4.882986 6.848600 8.462042 7.477931 7.312551 9.209005 8.787080 2.662300 1.091645 8.417365 7.911295 8.185277 7.040189 6.322554 5.606466 5.272029 9.035946 7.352556 6.879611 7.697613 8.240677 10.279380 9.603687 1.777439 0.000000 8.187021 2.018644 3.694638 6.623350 6.120225 6.046569 4.242326 7.210945 6.818179 7.733715 6.217905 7.414934 5.454241 6.985593 9.097347 8.522791 7.139744 10.013563 9.768287 3.233527 1.088211 7.969327 7.834941 7.790467 6.376594 5.739968 5.524502 5.111573 9.523018 8.535928 6.731275 7.751218 7.911010 11.062178 10.666026 1.791542 1.791496 0.000000 5.465349 3.912043 1.987591 3.169441 4.921343 1.015136 2.685950 6.995745 6.367246 3.241283 6.798898 2.187149 2.053714 4.535110 4.524533 2.964791 7.820168 4.921853 4.307331 2.575805 4.595605 8.071935 6.892170 6.901957 6.731974 7.163144 5.786466 4.363018 5.392287 2.924153 7.943247 7.724508 8.814389 6.002897 5.100347 4.551863 4.551460 5.623392 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317759 0.2313153 0.1487254 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= 7.43D-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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.399116045254 -989.399116045 1 9.853593179940e+02 -5.683176700828e+03 2.020598093186e+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= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 73.87% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 2.81D+02 8.95D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 7.00D+01 1.79D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 6.53D-01 8.56D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 3.39D-03 4.39D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 8.19D-06 2.29D-04. 102 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 1.31D-08 7.61D-06. 37 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 1.51D-11 4.40D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 1.81D-14 1.85D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 727 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.81 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 275.212 29.016 233.140 -16.852 8.012 136.089 374.354 39.952 352.529 -36.503 16.359 204.027 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT26171.500S Tue Mar 15 23:38:33 2022 -19.16883 -19.11179 -19.10165 -14.39814 -14.38445 -14.33805 -14.31470 -10.32656 -10.31933 -10.31928 -10.23821 -10.23648 -10.22655 -10.20862 -10.19646 -10.18965 -10.18919 -10.18575 -10.16800 -10.16641 -10.15867 -1.11781 -1.08517 -1.05253 -1.02255 -0.95021 -0.93444 -0.92425 -0.86641 -0.79923 -0.77124 -0.76752 -0.74078 -0.73082 -0.69736 -0.65954 -0.64944 -0.63436 -0.60526 -0.59775 -0.57491 -0.55920 -0.55034 -0.54878 -0.52709 -0.51033 -0.49297 -0.48662 -0.48261 -0.47078 -0.46339 -0.45988 -0.45459 -0.44995 -0.43874 -0.43592 -0.42596 -0.42287 -0.41460 -0.39252 -0.38826 -0.37537 -0.37485 -0.37117 -0.37004 -0.35333 -0.34121 -0.33642 -0.33222 -0.32971 -0.31243 -0.30821 -0.29116 -0.27991 -0.26964 -0.25629 -0.23411 -0.04704 -0.02468 -0.00799 -0.00403 0.00472 0.00988 0.01655 0.01729 0.02253 0.02545 0.03692 0.03750 0.04111 0.04480 0.04609 0.04938 0.05299 0.05807 0.06184 0.06473 0.06880 0.07197 0.07572 0.07786 0.08042 0.08316 0.08935 0.09534 0.09802 0.10240 0.11018 0.11290 0.11392 0.11652 0.12517 0.12714 0.12991 0.13427 0.13664 0.13896 0.14318 0.14349 0.14989 0.15070 0.15591 0.15776 0.16037 0.16375 0.16820 0.16848 0.17195 0.17410 0.17779 0.17943 0.18595 0.18821 0.19127 0.19338 0.19634 0.19691 0.19953 0.20305 0.20439 0.20823 0.21103 0.21232 0.21674 0.22192 0.22346 0.22705 0.22993 0.23251 0.23344 0.24188 0.24348 0.24804 0.25074 0.25420 0.25692 0.25847 0.26233 0.26481 0.26570 0.26769 0.27711 0.27987 0.28390 0.28819 0.29137 0.29252 0.29837 0.30093 0.30476 0.30926 0.31287 0.31346 0.31905 0.32261 0.32679 0.32934 0.33299 0.33990 0.34208 0.34721 0.35138 0.35677 0.35830 0.36331 0.37396 0.38569 0.39743 0.39985 0.40374 0.41133 0.41932 0.42608 0.42712 0.43464 0.44038 0.44537 0.44924 0.45609 0.46430 0.46932 0.47853 0.48913 0.49711 0.50583 0.51496 0.51817 0.51878 0.52930 0.53162 0.53648 0.53724 0.54570 0.55541 0.56331 0.56838 0.57233 0.57298 0.57765 0.58667 0.59115 0.60083 0.60460 0.60952 0.61513 0.63187 0.63284 0.64149 0.64196 0.64810 0.65437 0.65988 0.66433 0.66745 0.67907 0.68650 0.69075 0.69656 0.69963 0.70279 0.70839 0.71081 0.71777 0.72479 0.72791 0.73681 0.73988 0.74696 0.75128 0.75273 0.76267 0.76728 0.77255 0.77616 0.79203 0.79599 0.81402 0.82484 0.83252 0.84218 0.85644 0.85862 0.86654 0.88395 0.88979 0.89948 0.90382 0.91925 0.91994 0.92776 0.93399 0.95102 0.95622 0.96815 0.97635 0.98535 0.99024 0.99831 0.99969 1.00719 1.01509 1.01589 1.02516 1.03452 1.05296 1.06064 1.06884 1.07484 1.07819 1.08424 1.09094 1.10634 1.11693 1.12400 1.12415 1.13873 1.14538 1.15401 1.16225 1.16749 1.17498 1.18372 1.20685 1.21798 1.23087 1.25513 1.25747 1.27995 1.28631 1.29430 1.30526 1.31475 1.33349 1.34887 1.36759 1.37088 1.37573 1.38704 1.40245 1.41702 1.42623 1.43414 1.45105 1.46561 1.46684 1.49280 1.50472 1.50798 1.52053 1.52990 1.53693 1.54356 1.54779 1.54834 1.55601 1.55957 1.56717 1.56871 1.57224 1.58522 1.58765 1.60447 1.61314 1.62287 1.62638 1.63570 1.64919 1.65372 1.66186 1.67043 1.67907 1.68301 1.69305 1.70177 1.70561 1.71303 1.72422 1.73266 1.73757 1.73969 1.74807 1.75962 1.76715 1.78351 1.79750 1.80603 1.81765 1.83217 1.84278 1.86127 1.86830 1.87097 1.87444 1.88567 1.89172 1.89393 1.89761 1.91487 1.91728 1.93525 1.94512 1.95112 1.97886 1.98542 2.00578 2.01302 2.02618 2.03892 2.05406 2.06855 2.08826 2.09983 2.10496 2.10799 2.12259 2.12691 2.14995 2.17226 2.18002 2.19350 2.19955 2.20337 2.21780 2.22727 2.23867 2.26920 2.27646 2.30939 2.31832 2.32657 2.33945 2.36063 2.38765 2.39392 2.40459 2.41847 2.42248 2.43218 2.44180 2.46085 2.46906 2.48272 2.49359 2.51473 2.52071 2.52839 2.53237 2.53711 2.54277 2.54466 2.56065 2.58067 2.59044 2.60669 2.61107 2.62180 2.63185 2.63884 2.65778 2.67047 2.67489 2.69190 2.70323 2.71290 2.71754 2.72177 2.72694 2.73410 2.74140 2.75938 2.76297 2.77427 2.78736 2.79279 2.80811 2.81104 2.81454 2.82077 2.82686 2.84504 2.85408 2.85814 2.86515 2.87385 2.88516 2.89166 2.90995 2.91683 2.92754 2.93438 2.95084 2.95729 2.98444 2.99878 3.00370 3.00642 3.03454 3.04288 3.04810 3.06278 3.07167 3.11619 3.14161 3.20247 3.21803 3.24778 3.26062 3.31236 3.32132 3.35803 3.36131 3.36871 3.40500 3.41853 3.43972 3.46515 3.49456 3.52715 3.54629 3.56757 3.61408 3.63637 3.64372 3.67161 3.71361 3.75417 3.76980 3.78532 3.81160 3.82330 3.82430 3.84656 3.85964 3.87430 3.89359 3.89530 3.92339 3.94423 3.96478 3.97038 4.03013 4.04072 4.06412 4.09627 4.12093 4.12895 4.21359 4.21814 4.34871 4.46831 4.70387 4.78092 4.83627 4.89450 4.95112 4.98188 5.04536 5.08888 5.09311 5.17479 5.27521 5.33739 5.34757 5.44522 5.71353 5.83295 5.89757 23.61635 23.82336 23.85726 23.87473 23.88668 23.90729 23.91205 23.92898 23.94564 23.96222 23.97654 24.05756 24.09270 24.18106 35.52119 35.64039 35.69783 35.72886 49.92571 50.01186 50.06034 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 -0.335073 -0.082816 -0.320836 -0.194542 -0.237550 -0.289272 -0.587582 -0.043260 -0.268232 1.075792 -0.152093 0.381079 0.360779 -0.023632 -0.546679 -0.673818 -0.580944 -0.442813 -0.187468 0.108283 -0.083868 0.133518 0.160302 0.178493 0.152095 0.134051 0.155578 0.402689 0.170903 0.120637 0.137779 0.135666 0.132239 0.132366 0.131161 0.156518 0.157070 0.156240 0.377238 -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 -0.335073 -0.082816 -0.320836 -0.194542 0.165139 0.087966 -0.587582 0.250560 0.062356 1.075792 0.137536 0.381079 0.360779 -0.023632 -0.375776 -0.553181 -0.175260 -0.310447 -0.056307 0.108283 0.385961 -0.00000 1.04645128e-03 6.41156418e-01 1.41402824e-01 2.75211879e+02 2.90164679e+01 2.33139669e+02 -1.68524119e+01 8.01171835e+00 1.36089237e+02 -2.9301 -0.9989 -0.0007 -0.0001 0.0003 2.1704 12.6809 26.5459 51.9257 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 12.6151 26.5380 51.9256 55.8603 74.2220 80.5216 92.5668 100.2984 125.4189 135.7706 158.7698 164.7951 218.8216 246.0429 250.1328 262.1162 271.5689 300.1934 308.5506 329.0282 350.3030 397.7984 414.6563 418.9956 432.3845 533.9031 556.5508 575.1375 634.2868 652.9499 666.7018 708.6676 735.8327 744.5893 748.1517 754.1087 759.9144 767.5376 783.3574 802.3954 806.6488 855.9978 866.5645 867.4307 894.0045 941.8204 952.0886 964.2593 985.8978 991.3745 998.7079 1039.1269 1047.2878 1070.9684 1106.4414 1131.8060 1139.0758 1154.0861 1173.7783 1175.0747 1188.1965 1209.0716 1215.6238 1238.5611 1267.1888 1272.3700 1293.9209 1302.5978 1330.3574 1337.6133 1353.4884 1358.0327 1396.7804 1399.2651 1406.5646 1414.9261 1416.4948 1474.8695 1484.1567 1487.1390 1488.7337 1497.4517 1498.9522 1499.1941 1501.3299 1509.9984 1511.1357 1605.5851 1638.3335 1645.9312 1664.5273 1686.4836 1777.4604 3003.2756 3011.8632 3016.1011 3033.7149 3040.7023 3043.7173 3061.2507 3079.1550 3083.6543 3101.3523 3111.1847 3147.7841 3172.6111 3185.5561 3196.3792 3252.3878 3370.2572 3536.6419 3.9488 4.2859 4.8714 6.4143 4.7666 1.8150 4.3909 4.1165 2.9516 2.6585 1.4896 3.6360 5.4919 2.6606 1.8025 2.4419 5.7367 4.2628 3.7986 4.3019 6.8548 5.1405 5.8468 3.8876 3.2978 2.7326 6.3915 4.0375 6.5539 6.4764 1.1247 3.2492 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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 -989.399116 2.857E-9 6.096E-6 0.3182289 0.3381713 -989.0609448 -989.0600006 -989.1319537 9.2328663,-4.0717441,-5.1611223,-1.1123967,-2.5068036,0.2317308 C01 [X(C14H18N4O3)] 0.0770128 0.6338818 0.1527753 -0.8833192 -0.0965128 0.0149339 -0.2615142 -1.1785466 -0.1140479 0.0478868 -0.1098223 -0.3734719 -1.7524353 -0.9402889 0.05408 -0.6214918 -1.0207326 -0.0334349 0.1022943 0.0027598 -0.3084661 -0.800142 0.2235025 0.1119499 -0.1465932 -1.3412615 -0.1534181 0.0388683 -0.2530227 -0.4136404 -1.1400861 0.2847718 0.1737054 0.117559 -1.4980542 -0.2409402 0.1875036 -0.332502 -0.1659203 -1.3526745 0.2956071 0.0682008 0.1812457 -0.7423688 -0.0057938 0.2801317 -0.0558848 -0.4569651 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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 15-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 CONF5 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 1687.8563796527 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 -0.0362060502 0.000000 6.266582 0.000000 6.322011 2.256160 0.000000 2.301143 4.607381 4.149343 0.000000 2.283088 4.339596 5.040223 2.354065 0.000000 4.492013 4.158137 2.660235 2.214786 4.187195 0.000000 4.212859 2.224542 2.335006 2.383842 2.706659 2.413131 0.000000 3.445212 5.800012 6.922486 4.454270 2.496196 6.295597 4.700059 0.000000 2.821768 5.282332 6.341206 3.725036 1.460597 5.640964 4.022604 1.533448 0.000000 2.824580 5.723755 4.773698 1.415283 3.682069 2.244277 3.538888 5.606760 4.952892 0.000000 4.499548 5.041927 6.386327 4.849347 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1.088211 7.969327 7.834941 7.790467 6.376594 5.739968 5.524502 5.111573 9.523018 8.535928 6.731275 7.751218 7.911010 11.062178 10.666026 1.791542 1.791496 0.000000 5.465349 3.912043 1.987591 3.169441 4.921343 1.015136 2.685950 6.995745 6.367246 3.241283 6.798898 2.187149 2.053714 4.535110 4.524533 2.964791 7.820168 4.921853 4.307331 2.575805 4.595605 8.071935 6.892170 6.901957 6.731974 7.163144 5.786466 4.363018 5.392287 2.924153 7.943247 7.724508 8.814389 6.002897 5.100347 4.551863 4.551460 5.623392 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317759 0.2313153 0.1487254 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= 7.43D-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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.399116045272 -989.399116045 1 9.853593200426e+02 -5.683176702383e+03 2.020598092693e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 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Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.335073 -0.082816 -0.320837 -0.194541 -0.237550 -0.289272 -0.587581 -0.043260 -0.268232 1.075792 -0.152093 0.381078 0.360779 -0.023632 -0.546678 -0.673819 -0.580944 -0.442812 -0.187468 0.108284 -0.083867 0.133518 0.160302 0.178493 0.152095 0.134051 0.155578 0.402689 0.170903 0.120637 0.137779 0.135666 0.132239 0.132366 0.131161 0.156518 0.157070 0.156240 0.377238 -0.00000 0.0027 1.6296 0.3594 1.6688 -107.9609 -125.7246 -126.7836 0.7565 -4.1803 -0.1780 12.1955 -5.5682 -6.6272 0.7565 -4.1803 -0.1780 -25.6057 65.0028 -10.3153 33.2282 12.2040 6.1533 16.2677 11.5620 -4.1130 2.8028 -5401.7682 -3557.6718 -600.0527 66.1089 -138.5519 219.1281 -28.8558 -3.1149 18.4903 -1379.3916 -1105.6567 -707.0156 41.7912 -26.2209 -4.0621 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA PAULAPLA 15-Mar-2022 0 Wavefunction benomyl CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.399116 RMSD=6.091e-09 Dipole=0.0770148,0.633876,0.1527737 Quadrupole=9.2328783,-4.0717575,-5.1611209,-1.1123588,-2.5067985,0.2317269 PG=C01 [X(C14H18N4O3)] 0 -0.4679533761 -2.5923179004 -0.7914850367 0 2.5283672865 2.8823627026 -0.2258171186 0 0.4391305027 3.5731816227 0.2722975338 0 -0.755689298 -0.345097274 -0.3884161567 0 1.3393935631 -1.2155964135 -1.016491596 0 -1.434954479 1.6879949945 0.1687309036 0 0.9096377534 1.3581670558 -0.2974274748 0 2.869691066 -2.903028018 0.0041747697 0 2.294945523 -2.2888560273 -1.2779804826 0 -2.1510944627 -0.4130795742 -0.1620353366 0 3.6615796439 -1.9091570459 0.859629579 0 -2.5660528173 0.8808558512 0.1867242048 0 -0.336301856 0.9664454197 -0.1747054099 0 0.0534777149 -1.4936272411 -0.746210543 0 -3.0679938058 -1.456903541 -0.2340468481 0 -3.8900015943 1.1813204675 0.4729454632 0 4.2157800369 -2.5407876077 2.139482996 0 -4.4014460803 -1.157228464 0.0534545385 0 -4.8091729103 0.1349325538 0.4010522798 0 1.2079023089 2.6715346995 -0.0548502766 0 2.9773469067 4.228560186 -0.0023379091 0 3.5161418713 -3.7426987754 -0.2791790066 0 2.0442445259 -3.3263070549 0.5869708389 0 1.7914802117 -3.0546877216 -1.8699867531 0 3.0958822897 -1.8620568199 -1.8881791406 0 4.4866349204 -1.4975523845 0.2645116734 0 3.0198065781 -1.0603267988 1.1201884545 0 1.6528444764 -0.2550294357 -0.8637727087 0 -2.7491791941 -2.4521519215 -0.4987195144 0 -4.1914430158 2.186751909 0.7397914048 0 4.7767950957 -1.8141394763 2.7334932368 0 3.4071423841 -2.9308707556 2.7656220356 0 4.8871736707 -3.3744896008 1.9101006381 0 -5.1362692753 -1.9519998885 0.0055432341 0 -5.8529139209 0.328449952 0.6178849668 0 2.4851288975 4.9186297024 -0.6902380845 0 2.768703208 4.5396707489 1.0230233867 0 4.0500346093 4.208158476 -0.1843491552 0 -1.3327598239 2.6778910782 0.369137102 Gaussian 16 15-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 CONF5 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 1687.8563796527 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 -0.0362060502 0.000000 6.266582 0.000000 6.322011 2.256160 0.000000 2.301143 4.607381 4.149343 0.000000 2.283088 4.339596 5.040223 2.354065 0.000000 4.492013 4.158137 2.660235 2.214786 4.187195 0.000000 4.212859 2.224542 2.335006 2.383842 2.706659 2.413131 0.000000 3.445212 5.800012 6.922486 4.454270 2.496196 6.295597 4.700059 0.000000 2.821768 5.282332 6.341206 3.725036 1.460597 5.640964 4.022604 1.533448 0.000000 2.824580 5.723755 4.773698 1.415283 3.682069 2.244277 3.538888 5.606760 4.952892 0.000000 4.499548 5.041927 6.386327 4.849347 3.064866 6.276265 4.425762 1.531884 2.565392 6.088450 0.000000 4.173949 5.489020 4.035724 2.260788 4.592968 1.389669 3.541561 6.625588 5.985126 1.402887 6.857141 0.000000 3.614214 3.446691 2.756117 1.393450 2.877128 1.358536 1.311820 5.028242 4.328703 2.279632 5.032096 2.260475 0.000000 1.216989 5.054224 5.182532 1.449789 1.343106 3.629775 3.011170 3.237367 2.437077 2.523684 3.971119 3.656566 2.555485 0.000000 2.891386 7.081565 6.152891 2.570349 4.482802 3.566432 4.873417 6.115891 5.526578 1.391208 6.832849 2.427779 3.652161 3.163423 0.000000 5.248766 6.676621 4.950015 3.591073 5.942239 2.525178 4.864287 7.911706 7.304891 2.443176 8.168657 1.387459 3.618619 4.918609 2.852326 0.000000 5.525449 6.152444 7.424964 5.993900 4.471007 7.327842 5.663123 2.550042 3.928375 7.096564 1.531052 7.843097 6.194966 5.171898 7.737041 9.073871 0.000000 4.271507 8.026120 6.771695 3.761163 5.839986 4.112014 5.887100 7.477946 6.920619 2.379974 8.138040 2.745946 4.592107 4.538609 1.396623 2.430300 8.973424 0.000000 5.263671 7.860078 6.275574 4.157453 6.452769 3.721737 5.889734 8.267507 7.691710 2.771780 8.725952 2.373589 4.585792 5.254883 2.443153 1.394623 9.572429 1.398837 0.000000 5.573084 1.348075 1.229229 3.614834 4.006474 2.828786 1.368481 5.817282 5.223331 4.561709 5.276319 4.184212 2.303532 4.377128 5.946377 5.337409 6.405523 6.792345 6.545792 0.000000 7.682267 1.436584 2.635809 5.916330 5.774967 5.094324 3.549881 7.132404 6.676050 6.918904 6.235602 6.478592 4.653103 6.468832 8.302068 7.528083 7.207301 9.135448 8.806271 2.357545 0.000000 4.178379 6.698506 7.955767 5.459320 3.415861 7.362500 5.728266 1.096921 2.145363 6.574014 2.163311 7.654242 6.085086 4.155296 6.969773 8.925392 2.789984 8.335676 9.209213 6.820607 7.994242 0.000000 2.958043 6.280333 7.090723 4.204595 2.742810 6.117432 4.900387 1.095527 2.148767 5.162245 2.167586 6.254219 4.967381 3.016495 5.504881 7.452985 2.782607 6.821764 7.680109 6.089787 7.635050 1.757862 0.000000 2.545976 6.204423 7.095554 4.003124 2.077280 6.087634 4.766957 2.167492 1.091076 5.043718 3.501474 6.221467 4.854992 2.592380 5.370633 7.464069 4.713509 6.756650 7.674628 6.035305 7.611839 2.445094 2.484815 0.000000 3.799598 5.059154 6.424002 4.402847 2.064704 6.112465 4.204759 2.171586 1.093618 5.710505 2.805830 6.624674 4.766163 3.270483 6.394816 7.977445 4.235199 7.776674 8.468674 5.242043 6.376995 2.510441 3.062081 1.767531 0.000000 5.182816 4.822747 6.488043 5.407072 3.409633 6.724738 4.611488 2.158158 2.794449 6.739249 1.097406 7.443338 5.433683 4.546917 7.571171 8.797036 2.162688 8.897098 9.439052 5.313508 5.927691 2.505621 3.068158 3.774204 2.588655 0.000000 4.262155 4.195002 5.371053 4.128173 2.722737 5.320098 3.508783 2.159530 2.790326 5.366679 1.095571 5.986766 4.128925 3.531331 6.249203 7.293103 2.158953 7.498153 7.952278 4.311671 5.406865 3.065893 2.524026 3.798343 3.114295 1.753549 0.000000 3.156886 3.319150 4.173602 2.456646 1.021892 3.791558 1.864271 3.040715 2.172628 3.871352 3.121101 4.493648 2.433828 2.026307 4.911962 5.879886 4.562113 6.189483 6.596175 3.068730 4.753836 3.997182 3.419152 2.978216 2.390461 3.293517 2.540313 0.000000 2.304203 7.508929 6.860352 2.902731 4.302742 4.394712 5.286397 5.659319 5.106575 2.151483 6.575544 3.407684 4.196876 2.972357 1.078060 3.930360 7.448398 2.170647 3.427269 6.489043 8.813138 6.400622 4.991972 4.781319 6.036850 7.338310 6.151361 4.933399 0.000000 6.248895 6.824377 4.856228 4.414467 6.726861 2.858863 5.270996 8.735365 8.134845 3.425702 8.857810 2.157114 4.145789 5.811432 3.935318 1.083036 9.746290 3.420141 2.169400 5.478996 7.490747 9.777707 8.324721 8.371320 8.740949 9.439758 7.917723 6.533713 5.013329 0.000000 6.366979 5.989163 7.341393 6.520183 5.122145 7.578178 5.848497 3.503128 4.740976 7.638240 2.182682 8.225962 6.506384 5.875440 8.394917 9.444375 1.093437 9.584062 10.056339 6.374412 6.872918 3.792727 3.789597 5.625219 4.918091 2.506051 2.501598 5.013004 8.215507 10.020543 0.000000 5.271053 6.596563 7.571556 5.827808 4.639195 7.177999 5.832293 2.813400 4.242627 6.767898 2.177486 7.540493 6.152071 5.064159 7.286836 8.684169 1.094582 8.454331 9.082851 6.646704 7.687898 3.153056 2.600073 4.910658 4.785093 3.078191 2.521193 4.838408 6.984654 9.382566 1.767504 0.000000 6.048780 7.019566 8.410566 6.804579 5.080601 8.284348 6.564451 2.815149 4.249954 7.912074 2.180085 8.753775 7.104564 5.827371 8.459267 9.992979 1.094735 9.728404 10.421728 7.345235 8.069153 2.609263 3.136119 4.896392 4.463531 2.528100 3.076747 5.280747 8.060211 10.710663 1.767725 1.766128 0.000000 4.778957 9.064836 7.853908 4.682608 6.597049 5.193835 6.899419 8.062249 7.548765 3.362682 8.839312 3.829349 5.620454 5.263907 2.140161 3.404313 9.610473 1.083477 2.149118 7.850429 10.199517 8.840356 7.333932 7.261353 8.447638 9.637109 8.280042 7.051772 2.490508 4.308258 10.282488 9.031396 10.301467 0.000000 6.286096 8.802283 7.087844 5.239085 7.535553 4.644186 6.901465 9.322174 8.765398 3.855076 9.777061 3.360730 5.609657 6.329785 3.416000 2.145092 10.579527 2.152343 1.083449 7.469789 9.673109 10.254666 8.701915 8.721920 9.547755 10.505495 8.994786 7.672820 4.314130 2.495723 11.047950 10.049109 11.433769 2.467589 0.000000 8.071263 2.089004 2.631124 6.188766 6.248830 5.151881 3.913230 7.861834 7.233911 7.085244 7.099634 6.525881 4.883237 6.858068 8.467155 7.480826 8.163662 9.213797 8.790990 2.661665 1.091641 8.732157 8.354916 8.089916 6.912727 6.788591 6.269884 5.243049 9.042294 7.354234 7.893279 8.625992 9.017062 10.284715 9.607492 0.000000 8.039506 2.089027 2.631463 6.186636 6.271016 5.150981 3.914292 7.512790 7.221346 7.080855 6.512396 6.522725 4.882986 6.848600 8.462042 7.477931 7.312551 9.209005 8.787080 2.662300 1.091645 8.417365 7.911295 8.185277 7.040189 6.322554 5.606466 5.272029 9.035946 7.352556 6.879611 7.697613 8.240677 10.279380 9.603687 1.777439 0.000000 8.187021 2.018644 3.694638 6.623350 6.120225 6.046569 4.242326 7.210945 6.818179 7.733715 6.217905 7.414934 5.454241 6.985593 9.097347 8.522791 7.139744 10.013563 9.768287 3.233527 1.088211 7.969327 7.834941 7.790467 6.376594 5.739968 5.524502 5.111573 9.523018 8.535928 6.731275 7.751218 7.911010 11.062178 10.666026 1.791542 1.791496 0.000000 5.465349 3.912043 1.987591 3.169441 4.921343 1.015136 2.685950 6.995745 6.367246 3.241283 6.798898 2.187149 2.053714 4.535110 4.524533 2.964791 7.820168 4.921853 4.307331 2.575805 4.595605 8.071935 6.892170 6.901957 6.731974 7.163144 5.786466 4.363018 5.392287 2.924153 7.943247 7.724508 8.814389 6.002897 5.100347 4.551863 4.551460 5.623392 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317759 0.2313153 0.1487254 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= 7.43D-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= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.399116045271 -989.399116045 1 9.853593200426e+02 -5.683176702383e+03 2.020598092693e+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 4.5701 271.30 0.3697 0.000 76 79 0.13914 77 78 0.67559 -989.231169505 2 Singlet-A 4.9430 250.83 0.0283 0.000 76 78 -0.41709 77 78 0.11365 77 79 0.53547 3 Singlet-A 5.1013 243.04 0.0141 0.000 74 78 0.59920 74 80 0.13657 75 78 -0.19886 76 78 -0.18681 77 79 -0.13837 4 Singlet-A 5.1836 239.19 0.0934 0.000 74 78 0.28412 75 78 0.12105 76 78 0.46510 76 80 0.14851 77 79 0.28761 77 80 0.25670 5 Singlet-A 5.4476 227.59 0.0390 0.000 74 78 0.13206 75 78 0.60408 77 80 -0.29447 6 Singlet-A 5.5293 224.23 0.0002 0.000 77 81 0.68338 77 84 -0.11077 7 Singlet-A 5.5991 221.44 0.2669 0.000 75 78 0.18403 76 78 -0.16251 76 79 -0.41033 77 79 -0.24977 77 80 0.41814 8 Singlet-A 5.7003 217.50 0.0003 0.000 73 78 0.61940 73 79 0.25397 75 79 -0.11202 9 Singlet-A 5.8710 211.18 0.0076 0.000 77 82 0.66583 77 83 0.10902 77 84 -0.17308 10 Singlet-A 5.9911 206.95 0.1715 0.000 72 78 -0.10150 73 78 0.16466 75 78 0.13277 75 79 0.34774 76 78 -0.11517 76 79 0.45852 77 80 0.26448 PT11481.700S Wed Mar 16 00:02:56 2022 -19.16883 -19.11179 -19.10165 -14.39814 -14.38445 -14.33805 -14.31470 -10.32656 -10.31933 -10.31928 -10.23821 -10.23648 -10.22655 -10.20862 -10.19646 -10.18965 -10.18919 -10.18575 -10.16800 -10.16641 -10.15867 -1.11781 -1.08517 -1.05253 -1.02255 -0.95021 -0.93444 -0.92425 -0.86641 -0.79923 -0.77124 -0.76752 -0.74078 -0.73082 -0.69736 -0.65954 -0.64944 -0.63436 -0.60526 -0.59775 -0.57491 -0.55920 -0.55034 -0.54878 -0.52709 -0.51033 -0.49297 -0.48662 -0.48261 -0.47078 -0.46339 -0.45988 -0.45459 -0.44995 -0.43874 -0.43592 -0.42596 -0.42287 -0.41460 -0.39252 -0.38826 -0.37537 -0.37485 -0.37117 -0.37004 -0.35333 -0.34121 -0.33642 -0.33222 -0.32971 -0.31243 -0.30821 -0.29116 -0.27991 -0.26964 -0.25629 -0.23411 -0.04704 -0.02468 -0.00799 -0.00403 0.00472 0.00988 0.01655 0.01729 0.02253 0.02545 0.03692 0.03750 0.04111 0.04480 0.04609 0.04938 0.05299 0.05807 0.06184 0.06473 0.06880 0.07197 0.07572 0.07786 0.08042 0.08316 0.08935 0.09534 0.09802 0.10240 0.11018 0.11290 0.11392 0.11652 0.12517 0.12714 0.12991 0.13427 0.13664 0.13896 0.14318 0.14349 0.14989 0.15070 0.15591 0.15776 0.16037 0.16375 0.16820 0.16848 0.17195 0.17410 0.17779 0.17943 0.18595 0.18821 0.19127 0.19338 0.19634 0.19691 0.19953 0.20305 0.20439 0.20823 0.21103 0.21232 0.21674 0.22192 0.22346 0.22705 0.22993 0.23251 0.23344 0.24188 0.24348 0.24804 0.25074 0.25420 0.25692 0.25847 0.26233 0.26481 0.26570 0.26769 0.27711 0.27987 0.28390 0.28819 0.29137 0.29252 0.29837 0.30093 0.30476 0.30926 0.31287 0.31346 0.31905 0.32261 0.32679 0.32934 0.33299 0.33990 0.34208 0.34721 0.35138 0.35677 0.35830 0.36331 0.37396 0.38569 0.39743 0.39985 0.40374 0.41133 0.41932 0.42608 0.42712 0.43464 0.44038 0.44537 0.44924 0.45609 0.46430 0.46932 0.47853 0.48913 0.49711 0.50583 0.51496 0.51817 0.51878 0.52930 0.53162 0.53648 0.53724 0.54570 0.55541 0.56331 0.56838 0.57233 0.57298 0.57765 0.58667 0.59115 0.60083 0.60460 0.60952 0.61513 0.63187 0.63284 0.64149 0.64196 0.64810 0.65437 0.65988 0.66433 0.66745 0.67907 0.68650 0.69075 0.69656 0.69963 0.70279 0.70839 0.71081 0.71777 0.72479 0.72791 0.73681 0.73988 0.74696 0.75128 0.75273 0.76267 0.76728 0.77255 0.77616 0.79203 0.79599 0.81402 0.82484 0.83252 0.84218 0.85644 0.85862 0.86654 0.88395 0.88979 0.89948 0.90382 0.91925 0.91994 0.92776 0.93399 0.95102 0.95622 0.96815 0.97635 0.98535 0.99024 0.99831 0.99969 1.00719 1.01509 1.01589 1.02517 1.03452 1.05296 1.06064 1.06884 1.07484 1.07819 1.08424 1.09094 1.10634 1.11693 1.12400 1.12415 1.13873 1.14538 1.15401 1.16225 1.16749 1.17498 1.18372 1.20685 1.21798 1.23087 1.25513 1.25747 1.27995 1.28631 1.29430 1.30526 1.31475 1.33349 1.34887 1.36759 1.37088 1.37573 1.38704 1.40245 1.41702 1.42623 1.43414 1.45105 1.46561 1.46684 1.49280 1.50472 1.50798 1.52053 1.52990 1.53693 1.54356 1.54779 1.54834 1.55601 1.55957 1.56717 1.56871 1.57224 1.58522 1.58765 1.60447 1.61314 1.62287 1.62638 1.63570 1.64919 1.65372 1.66186 1.67043 1.67907 1.68301 1.69305 1.70177 1.70561 1.71303 1.72422 1.73266 1.73757 1.73969 1.74807 1.75962 1.76715 1.78351 1.79750 1.80603 1.81765 1.83217 1.84278 1.86127 1.86830 1.87097 1.87444 1.88567 1.89172 1.89393 1.89761 1.91487 1.91728 1.93525 1.94512 1.95112 1.97886 1.98542 2.00578 2.01302 2.02618 2.03892 2.05406 2.06855 2.08826 2.09983 2.10496 2.10799 2.12259 2.12691 2.14995 2.17226 2.18002 2.19350 2.19955 2.20337 2.21780 2.22727 2.23867 2.26920 2.27646 2.30939 2.31832 2.32657 2.33945 2.36063 2.38765 2.39392 2.40459 2.41847 2.42248 2.43218 2.44180 2.46085 2.46906 2.48272 2.49359 2.51473 2.52071 2.52839 2.53237 2.53711 2.54277 2.54466 2.56065 2.58067 2.59044 2.60669 2.61107 2.62180 2.63185 2.63884 2.65778 2.67047 2.67489 2.69190 2.70323 2.71290 2.71754 2.72177 2.72694 2.73410 2.74140 2.75938 2.76297 2.77427 2.78736 2.79279 2.80811 2.81104 2.81454 2.82077 2.82686 2.84504 2.85408 2.85814 2.86515 2.87385 2.88516 2.89166 2.90995 2.91683 2.92754 2.93438 2.95084 2.95729 2.98444 2.99878 3.00370 3.00642 3.03454 3.04288 3.04810 3.06278 3.07167 3.11619 3.14161 3.20247 3.21803 3.24778 3.26062 3.31236 3.32132 3.35803 3.36131 3.36871 3.40500 3.41853 3.43972 3.46515 3.49456 3.52715 3.54629 3.56757 3.61408 3.63637 3.64372 3.67161 3.71361 3.75417 3.76980 3.78532 3.81160 3.82330 3.82430 3.84656 3.85964 3.87430 3.89359 3.89530 3.92339 3.94423 3.96478 3.97038 4.03013 4.04072 4.06412 4.09627 4.12093 4.12895 4.21359 4.21814 4.34871 4.46831 4.70387 4.78092 4.83627 4.89450 4.95112 4.98188 5.04536 5.08888 5.09311 5.17479 5.27521 5.33739 5.34757 5.44522 5.71353 5.83295 5.89757 23.61635 23.82336 23.85726 23.87473 23.88668 23.90729 23.91205 23.92898 23.94564 23.96222 23.97654 24.05756 24.09270 24.18106 35.52119 35.64039 35.69783 35.72886 49.92571 50.01186 50.06034 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 -0.335073 -0.082816 -0.320837 -0.194541 -0.237550 -0.289272 -0.587581 -0.043260 -0.268232 1.075792 -0.152093 0.381078 0.360779 -0.023632 -0.546678 -0.673819 -0.580944 -0.442812 -0.187468 0.108284 -0.083867 0.133518 0.160302 0.178493 0.152095 0.134051 0.155578 0.402689 0.170903 0.120637 0.137779 0.135666 0.132239 0.132366 0.131161 0.156518 0.157070 0.156240 0.377238 -0.00000 0.0027 1.6296 0.3594 1.6688 -107.9609 -125.7246 -126.7836 0.7565 -4.1803 -0.1780 12.1955 -5.5682 -6.6272 0.7565 -4.1803 -0.1780 -25.6057 65.0028 -10.3153 33.2282 12.2040 6.1533 16.2677 11.5620 -4.1130 2.8028 -5401.7682 -3557.6718 -600.0527 66.1089 -138.5519 219.1281 -28.8558 -3.1149 18.4903 -1379.3916 -1105.6567 -707.0156 41.7912 -26.2209 -4.0621 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA PAULAPLA 16-Mar-2022 0 Electronic spectrum benomyl CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.399116 RMSD=6.045e-09 PG=C01 [X(C14H18N4O3)] 0 -0.4679533761 -2.5923179004 -0.7914850367 0 2.5283672865 2.8823627026 -0.2258171186 0 0.4391305027 3.5731816227 0.2722975338 0 -0.755689298 -0.345097274 -0.3884161567 0 1.3393935631 -1.2155964135 -1.016491596 0 -1.434954479 1.6879949945 0.1687309036 0 0.9096377534 1.3581670558 -0.2974274748 0 2.869691066 -2.903028018 0.0041747697 0 2.294945523 -2.2888560273 -1.2779804826 0 -2.1510944627 -0.4130795742 -0.1620353366 0 3.6615796439 -1.9091570459 0.859629579 0 -2.5660528173 0.8808558512 0.1867242048 0 -0.336301856 0.9664454197 -0.1747054099 0 0.0534777149 -1.4936272411 -0.746210543 0 -3.0679938058 -1.456903541 -0.2340468481 0 -3.8900015943 1.1813204675 0.4729454632 0 4.2157800369 -2.5407876077 2.139482996 0 -4.4014460803 -1.157228464 0.0534545385 0 -4.8091729103 0.1349325538 0.4010522798 0 1.2079023089 2.6715346995 -0.0548502766 0 2.9773469067 4.228560186 -0.0023379091 0 3.5161418713 -3.7426987754 -0.2791790066 0 2.0442445259 -3.3263070549 0.5869708389 0 1.7914802117 -3.0546877216 -1.8699867531 0 3.0958822897 -1.8620568199 -1.8881791406 0 4.4866349204 -1.4975523845 0.2645116734 0 3.0198065781 -1.0603267988 1.1201884545 0 1.6528444764 -0.2550294357 -0.8637727087 0 -2.7491791941 -2.4521519215 -0.4987195144 0 -4.1914430158 2.186751909 0.7397914048 0 4.7767950957 -1.8141394763 2.7334932368 0 3.4071423841 -2.9308707556 2.7656220356 0 4.8871736707 -3.3744896008 1.9101006381 0 -5.1362692753 -1.9519998885 0.0055432341 0 -5.8529139209 0.328449952 0.6178849668 0 2.4851288975 4.9186297024 -0.6902380845 0 2.768703208 4.5396707489 1.0230233867 0 4.0500346093 4.208158476 -0.1843491552 0 -1.3327598239 2.6778910782 0.369137102 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 CONF5 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 1687.8563796527 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 -0.0362060502 0.000000 6.266582 0.000000 6.322011 2.256160 0.000000 2.301143 4.607381 4.149343 0.000000 2.283088 4.339596 5.040223 2.354065 0.000000 4.492013 4.158137 2.660235 2.214786 4.187195 0.000000 4.212859 2.224542 2.335006 2.383842 2.706659 2.413131 0.000000 3.445212 5.800012 6.922486 4.454270 2.496196 6.295597 4.700059 0.000000 2.821768 5.282332 6.341206 3.725036 1.460597 5.640964 4.022604 1.533448 0.000000 2.824580 5.723755 4.773698 1.415283 3.682069 2.244277 3.538888 5.606760 4.952892 0.000000 4.499548 5.041927 6.386327 4.849347 3.064866 6.276265 4.425762 1.531884 2.565392 6.088450 0.000000 4.173949 5.489020 4.035724 2.260788 4.592968 1.389669 3.541561 6.625588 5.985126 1.402887 6.857141 0.000000 3.614214 3.446691 2.756117 1.393450 2.877128 1.358536 1.311820 5.028242 4.328703 2.279632 5.032096 2.260475 0.000000 1.216989 5.054224 5.182532 1.449789 1.343106 3.629775 3.011170 3.237367 2.437077 2.523684 3.971119 3.656566 2.555485 0.000000 2.891386 7.081565 6.152891 2.570349 4.482802 3.566432 4.873417 6.115891 5.526578 1.391208 6.832849 2.427779 3.652161 3.163423 0.000000 5.248766 6.676621 4.950015 3.591073 5.942239 2.525178 4.864287 7.911706 7.304891 2.443176 8.168657 1.387459 3.618619 4.918609 2.852326 0.000000 5.525449 6.152444 7.424964 5.993900 4.471007 7.327842 5.663123 2.550042 3.928375 7.096564 1.531052 7.843097 6.194966 5.171898 7.737041 9.073871 0.000000 4.271507 8.026120 6.771695 3.761163 5.839986 4.112014 5.887100 7.477946 6.920619 2.379974 8.138040 2.745946 4.592107 4.538609 1.396623 2.430300 8.973424 0.000000 5.263671 7.860078 6.275574 4.157453 6.452769 3.721737 5.889734 8.267507 7.691710 2.771780 8.725952 2.373589 4.585792 5.254883 2.443153 1.394623 9.572429 1.398837 0.000000 5.573084 1.348075 1.229229 3.614834 4.006474 2.828786 1.368481 5.817282 5.223331 4.561709 5.276319 4.184212 2.303532 4.377128 5.946377 5.337409 6.405523 6.792345 6.545792 0.000000 7.682267 1.436584 2.635809 5.916330 5.774967 5.094324 3.549881 7.132404 6.676050 6.918904 6.235602 6.478592 4.653103 6.468832 8.302068 7.528083 7.207301 9.135448 8.806271 2.357545 0.000000 4.178379 6.698506 7.955767 5.459320 3.415861 7.362500 5.728266 1.096921 2.145363 6.574014 2.163311 7.654242 6.085086 4.155296 6.969773 8.925392 2.789984 8.335676 9.209213 6.820607 7.994242 0.000000 2.958043 6.280333 7.090723 4.204595 2.742810 6.117432 4.900387 1.095527 2.148767 5.162245 2.167586 6.254219 4.967381 3.016495 5.504881 7.452985 2.782607 6.821764 7.680109 6.089787 7.635050 1.757862 0.000000 2.545976 6.204423 7.095554 4.003124 2.077280 6.087634 4.766957 2.167492 1.091076 5.043718 3.501474 6.221467 4.854992 2.592380 5.370633 7.464069 4.713509 6.756650 7.674628 6.035305 7.611839 2.445094 2.484815 0.000000 3.799598 5.059154 6.424002 4.402847 2.064704 6.112465 4.204759 2.171586 1.093618 5.710505 2.805830 6.624674 4.766163 3.270483 6.394816 7.977445 4.235199 7.776674 8.468674 5.242043 6.376995 2.510441 3.062081 1.767531 0.000000 5.182816 4.822747 6.488043 5.407072 3.409633 6.724738 4.611488 2.158158 2.794449 6.739249 1.097406 7.443338 5.433683 4.546917 7.571171 8.797036 2.162688 8.897098 9.439052 5.313508 5.927691 2.505621 3.068158 3.774204 2.588655 0.000000 4.262155 4.195002 5.371053 4.128173 2.722737 5.320098 3.508783 2.159530 2.790326 5.366679 1.095571 5.986766 4.128925 3.531331 6.249203 7.293103 2.158953 7.498153 7.952278 4.311671 5.406865 3.065893 2.524026 3.798343 3.114295 1.753549 0.000000 3.156886 3.319150 4.173602 2.456646 1.021892 3.791558 1.864271 3.040715 2.172628 3.871352 3.121101 4.493648 2.433828 2.026307 4.911962 5.879886 4.562113 6.189483 6.596175 3.068730 4.753836 3.997182 3.419152 2.978216 2.390461 3.293517 2.540313 0.000000 2.304203 7.508929 6.860352 2.902731 4.302742 4.394712 5.286397 5.659319 5.106575 2.151483 6.575544 3.407684 4.196876 2.972357 1.078060 3.930360 7.448398 2.170647 3.427269 6.489043 8.813138 6.400622 4.991972 4.781319 6.036850 7.338310 6.151361 4.933399 0.000000 6.248895 6.824377 4.856228 4.414467 6.726861 2.858863 5.270996 8.735365 8.134845 3.425702 8.857810 2.157114 4.145789 5.811432 3.935318 1.083036 9.746290 3.420141 2.169400 5.478996 7.490747 9.777707 8.324721 8.371320 8.740949 9.439758 7.917723 6.533713 5.013329 0.000000 6.366979 5.989163 7.341393 6.520183 5.122145 7.578178 5.848497 3.503128 4.740976 7.638240 2.182682 8.225962 6.506384 5.875440 8.394917 9.444375 1.093437 9.584062 10.056339 6.374412 6.872918 3.792727 3.789597 5.625219 4.918091 2.506051 2.501598 5.013004 8.215507 10.020543 0.000000 5.271053 6.596563 7.571556 5.827808 4.639195 7.177999 5.832293 2.813400 4.242627 6.767898 2.177486 7.540493 6.152071 5.064159 7.286836 8.684169 1.094582 8.454331 9.082851 6.646704 7.687898 3.153056 2.600073 4.910658 4.785093 3.078191 2.521193 4.838408 6.984654 9.382566 1.767504 0.000000 6.048780 7.019566 8.410566 6.804579 5.080601 8.284348 6.564451 2.815149 4.249954 7.912074 2.180085 8.753775 7.104564 5.827371 8.459267 9.992979 1.094735 9.728404 10.421728 7.345235 8.069153 2.609263 3.136119 4.896392 4.463531 2.528100 3.076747 5.280747 8.060211 10.710663 1.767725 1.766128 0.000000 4.778957 9.064836 7.853908 4.682608 6.597049 5.193835 6.899419 8.062249 7.548765 3.362682 8.839312 3.829349 5.620454 5.263907 2.140161 3.404313 9.610473 1.083477 2.149118 7.850429 10.199517 8.840356 7.333932 7.261353 8.447638 9.637109 8.280042 7.051772 2.490508 4.308258 10.282488 9.031396 10.301467 0.000000 6.286096 8.802283 7.087844 5.239085 7.535553 4.644186 6.901465 9.322174 8.765398 3.855076 9.777061 3.360730 5.609657 6.329785 3.416000 2.145092 10.579527 2.152343 1.083449 7.469789 9.673109 10.254666 8.701915 8.721920 9.547755 10.505495 8.994786 7.672820 4.314130 2.495723 11.047950 10.049109 11.433769 2.467589 0.000000 8.071263 2.089004 2.631124 6.188766 6.248830 5.151881 3.913230 7.861834 7.233911 7.085244 7.099634 6.525881 4.883237 6.858068 8.467155 7.480826 8.163662 9.213797 8.790990 2.661665 1.091641 8.732157 8.354916 8.089916 6.912727 6.788591 6.269884 5.243049 9.042294 7.354234 7.893279 8.625992 9.017062 10.284715 9.607492 0.000000 8.039506 2.089027 2.631463 6.186636 6.271016 5.150981 3.914292 7.512790 7.221346 7.080855 6.512396 6.522725 4.882986 6.848600 8.462042 7.477931 7.312551 9.209005 8.787080 2.662300 1.091645 8.417365 7.911295 8.185277 7.040189 6.322554 5.606466 5.272029 9.035946 7.352556 6.879611 7.697613 8.240677 10.279380 9.603687 1.777439 0.000000 8.187021 2.018644 3.694638 6.623350 6.120225 6.046569 4.242326 7.210945 6.818179 7.733715 6.217905 7.414934 5.454241 6.985593 9.097347 8.522791 7.139744 10.013563 9.768287 3.233527 1.088211 7.969327 7.834941 7.790467 6.376594 5.739968 5.524502 5.111573 9.523018 8.535928 6.731275 7.751218 7.911010 11.062178 10.666026 1.791542 1.791496 0.000000 5.465349 3.912043 1.987591 3.169441 4.921343 1.015136 2.685950 6.995745 6.367246 3.241283 6.798898 2.187149 2.053714 4.535110 4.524533 2.964791 7.820168 4.921853 4.307331 2.575805 4.595605 8.071935 6.892170 6.901957 6.731974 7.163144 5.786466 4.363018 5.392287 2.924153 7.943247 7.724508 8.814389 6.002897 5.100347 4.551863 4.551460 5.623392 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3317759 0.2313153 0.1487254 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= 8.99D-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= 1085 1085 1085 1085 1085 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.404301010568 -989.468703343402 -0.064402332834 -989.468639096544 0.000064246859 -989.469014594373 -0.000375497829 -989.469067602795 -0.000053008422 -989.469074915197 -0.000007312402 -989.469075425952 -0.000000510754 -989.469075473487 -0.000000047535 -989.469075481007 -0.000000007520 -989.469075481610 -0.000000000604 -989.469075481705 -0.000000000095 -989.469075482 11 9.850553316879e+02 -5.683266224340e+03 2.020921643568e+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. PT9730.700S Wed Mar 16 00:23:15 2022 -19.16862 -19.10947 -19.10056 -14.39628 -14.38201 -14.33716 -14.31259 -10.32264 -10.31627 -10.31619 -10.23579 -10.23409 -10.22419 -10.20738 -10.19446 -10.18778 -10.18731 -10.18385 -10.16723 -10.16591 -10.15787 -1.11373 -1.08138 -1.04859 -1.01833 -0.94751 -0.93097 -0.92169 -0.86382 -0.79854 -0.76888 -0.76502 -0.73906 -0.72883 -0.69496 -0.65733 -0.64731 -0.63250 -0.60411 -0.59540 -0.57418 -0.55699 -0.54759 -0.54624 -0.52469 -0.50945 -0.49188 -0.48544 -0.48110 -0.46863 -0.46205 -0.45820 -0.45315 -0.44935 -0.43716 -0.43485 -0.42542 -0.42196 -0.41356 -0.39197 -0.38667 -0.37397 -0.37372 -0.37053 -0.36964 -0.35316 -0.34076 -0.33580 -0.33216 -0.32914 -0.31198 -0.30752 -0.29031 -0.27852 -0.26964 -0.25582 -0.23334 -0.04591 -0.02500 -0.00782 -0.00525 0.00356 0.00882 0.01527 0.01604 0.02102 0.02393 0.03571 0.03668 0.04092 0.04350 0.04470 0.04780 0.05142 0.05687 0.06069 0.06349 0.06758 0.06989 0.07456 0.07613 0.07920 0.08206 0.08775 0.09354 0.09573 0.10018 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0.54336 0.54603 0.55538 0.55976 0.56434 0.56559 0.57012 0.57327 0.57959 0.58396 0.58609 0.58857 0.59248 0.59841 0.60191 0.60376 0.61006 0.61503 0.61532 0.61944 0.62160 0.62578 0.62955 0.63173 0.63649 0.63655 0.64317 0.64681 0.65162 0.65541 0.65976 0.66338 0.66957 0.67667 0.67764 0.68296 0.68739 0.68979 0.69702 0.69961 0.70243 0.71004 0.71139 0.71557 0.71958 0.72458 0.72859 0.73030 0.73632 0.73942 0.74340 0.74564 0.75254 0.75342 0.76020 0.76666 0.77128 0.78060 0.78664 0.78954 0.79389 0.80441 0.80810 0.81164 0.81784 0.82086 0.83290 0.83619 0.84421 0.85057 0.85379 0.85429 0.85955 0.86754 0.87047 0.87545 0.87969 0.88604 0.89638 0.90052 0.90662 0.91779 0.92139 0.92250 0.92914 0.94302 0.95024 0.95798 0.96771 0.97107 0.97998 0.98489 0.99063 0.99328 1.00148 1.00410 1.00981 1.01215 1.02204 1.02310 1.02978 1.03063 1.04262 1.04381 1.04970 1.05535 1.06556 1.07061 1.07398 1.07960 1.08311 1.08732 1.09275 1.10011 1.10247 1.10359 1.10625 1.11154 1.12220 1.12859 1.13098 1.13546 1.14342 1.14821 1.15162 1.15409 1.15784 1.16422 1.17321 1.17483 1.18032 1.18297 1.18463 1.19346 1.20059 1.20275 1.21041 1.21645 1.21884 1.22394 1.22692 1.22910 1.23035 1.23669 1.24155 1.24356 1.25294 1.25915 1.26247 1.27142 1.27173 1.27435 1.27757 1.28396 1.29058 1.29524 1.29686 1.30623 1.31021 1.32011 1.32764 1.33203 1.33616 1.34624 1.34789 1.35124 1.35358 1.35584 1.36324 1.36986 1.37195 1.37436 1.38179 1.38555 1.39139 1.39768 1.40148 1.40494 1.41074 1.41953 1.42716 1.43362 1.43608 1.44136 1.44440 1.45332 1.46316 1.46410 1.47096 1.47365 1.47799 1.48568 1.49001 1.49296 1.49493 1.50536 1.50852 1.52166 1.52671 1.53373 1.53498 1.54696 1.55675 1.56468 1.57355 1.57705 1.59127 1.59349 1.60070 1.61558 1.61936 1.63222 1.63740 1.65096 1.65726 1.66814 1.67689 1.68092 1.69247 1.69906 1.71390 1.71856 1.72700 1.74881 1.76247 1.76735 1.77324 1.78110 1.78790 1.79495 1.80028 1.81702 1.82358 1.83446 1.84674 1.86380 1.87170 1.87914 1.88027 1.89663 1.90369 1.90726 1.91633 1.93246 1.93900 1.94992 1.95428 1.95887 1.96382 1.97832 1.98101 1.98393 1.99336 2.00656 2.01065 2.01303 2.01686 2.02590 2.03010 2.04384 2.04687 2.05237 2.05965 2.07163 2.08435 2.09834 2.10297 2.11008 2.12385 2.12907 2.13191 2.14505 2.16047 2.17957 2.19028 2.19226 2.20994 2.22007 2.23580 2.25734 2.27149 2.27423 2.30227 2.30633 2.32477 2.33147 2.34179 2.35283 2.36784 2.38083 2.39165 2.39701 2.41589 2.42280 2.42821 2.44032 2.46344 2.46846 2.47833 2.50481 2.52526 2.53832 2.54328 2.55970 2.57474 2.58902 2.59415 2.60341 2.61230 2.62138 2.64027 2.67485 2.69720 2.70238 2.71341 2.71567 2.72648 2.73655 2.74947 2.75331 2.76567 2.77270 2.78297 2.79233 2.80301 2.81212 2.82193 2.82569 2.83337 2.83643 2.84972 2.85535 2.86278 2.86838 2.87332 2.88048 2.89193 2.89541 2.89945 2.90378 2.90709 2.91217 2.91967 2.92268 2.93376 2.94102 2.94573 2.96021 2.96281 2.96856 2.97297 2.98353 2.99866 3.00944 3.01384 3.03255 3.04263 3.04695 3.04884 3.06040 3.07497 3.07931 3.08672 3.09134 3.10616 3.12598 3.13543 3.14752 3.15418 3.16695 3.17528 3.18254 3.19350 3.20495 3.20728 3.21302 3.22703 3.23798 3.23864 3.24723 3.25242 3.25447 3.26120 3.27166 3.27772 3.29210 3.29580 3.30990 3.31645 3.32464 3.33396 3.34103 3.34531 3.35105 3.35664 3.36886 3.37409 3.38568 3.39428 3.40661 3.41886 3.43591 3.44045 3.45320 3.46108 3.46687 3.47451 3.49954 3.50654 3.52048 3.52947 3.53310 3.54502 3.55949 3.56841 3.57582 3.58254 3.58880 3.59725 3.61300 3.61741 3.62612 3.62919 3.63099 3.65246 3.65456 3.66198 3.67513 3.68162 3.69017 3.69959 3.70826 3.71281 3.72589 3.73343 3.75390 3.76308 3.78331 3.78586 3.79278 3.80320 3.80921 3.82645 3.83430 3.85034 3.85380 3.86529 3.87226 3.88430 3.89061 3.89564 3.89826 3.90774 3.91433 3.92722 3.95682 3.97036 3.99379 4.00767 4.01849 4.03673 4.04051 4.04681 4.05742 4.08961 4.10483 4.11841 4.12134 4.12933 4.13810 4.14706 4.15311 4.16175 4.17070 4.19768 4.20699 4.21405 4.21944 4.22943 4.23701 4.24222 4.24824 4.27575 4.27891 4.28930 4.29385 4.29479 4.30721 4.31462 4.32029 4.32525 4.33235 4.33853 4.34639 4.35797 4.37190 4.37671 4.38039 4.38517 4.40274 4.41016 4.41241 4.42282 4.43395 4.44421 4.45400 4.46427 4.46644 4.47792 4.48019 4.48881 4.49671 4.50581 4.51365 4.53550 4.54632 4.55257 4.55571 4.57356 4.58117 4.60028 4.60524 4.62195 4.62575 4.63924 4.64928 4.66062 4.66707 4.68597 4.69431 4.70803 4.71912 4.73147 4.74819 4.76109 4.78141 4.78964 4.79514 4.80716 4.82515 4.83371 4.86447 4.87459 4.88326 4.90243 4.96180 4.97252 4.98742 4.99396 5.02444 5.06476 5.07990 5.08636 5.08897 5.11650 5.14466 5.14976 5.15499 5.16735 5.17446 5.21168 5.22165 5.24091 5.27280 5.28839 5.31395 5.32836 5.35411 5.37617 5.38621 5.39246 5.45752 5.47275 5.48471 5.52119 5.54396 5.55867 5.58365 5.59374 5.59735 5.63129 5.66029 5.66785 5.68907 5.70121 5.72323 5.73847 5.74795 5.75678 5.78903 5.79338 5.80075 5.82392 5.83898 5.84919 5.86934 5.89091 5.93872 5.96912 5.98339 6.00162 6.04084 6.08537 6.11619 6.16124 6.25906 6.29984 6.32026 6.33375 6.37079 6.43972 6.48627 6.55410 6.66930 6.73211 6.79945 6.92149 7.01700 7.07042 7.09277 7.10037 7.11803 7.15603 7.17325 7.19211 7.20084 7.21596 7.24237 7.25030 7.25543 7.28147 7.29403 7.31092 7.31377 7.33593 7.35206 7.35937 7.36394 7.37637 7.38277 7.38425 7.40489 7.41995 7.42659 7.47245 7.48338 7.49310 7.50374 7.52619 7.55972 7.57434 7.60745 7.62872 7.64327 7.66406 7.68451 7.71366 7.76298 7.82691 7.84638 7.90426 7.90582 7.93814 7.94053 7.94939 7.95768 7.96822 7.99729 8.02308 8.03752 8.08048 8.10708 8.11288 8.16726 8.18745 8.22065 8.22734 8.24451 8.27383 8.29551 8.35175 8.37467 8.38579 8.42513 8.51252 8.53025 8.56506 8.64968 8.67119 9.37386 10.37581 10.38576 10.42804 10.46911 10.52199 10.59750 10.62049 10.67153 10.73773 10.78106 10.86693 10.96207 11.06002 11.17606 11.19448 11.34036 11.35514 11.53119 11.54159 11.87448 14.38042 14.41234 14.42071 14.46711 14.52504 14.53221 14.55099 14.66461 14.69593 14.80187 14.91411 14.98774 15.08095 15.12441 15.21558 24.10903 24.23808 24.30675 24.37522 24.48166 24.53186 24.93314 25.03122 25.14475 25.19059 25.26384 25.39195 25.42423 25.80103 36.06784 36.18332 36.23359 36.38333 50.22389 50.47416 50.50327 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 -0.755915 -0.487521 -0.703712 -1.039094 -0.693853 -1.003717 -1.094178 -0.049409 0.030956 0.363043 -0.370840 0.182115 1.458975 0.977293 0.064517 0.167596 -0.515989 -0.437059 -0.244905 1.066519 0.009762 0.132801 0.164531 0.148050 0.145031 0.149147 0.198859 0.360658 0.184681 0.145993 0.138837 0.146750 0.144713 0.134386 0.134215 0.151328 0.152293 0.143604 0.299539 -0.00000 0.1270 1.5380 0.3088 1.5738 -108.1781 -126.0059 -126.2759 0.5727 -4.1127 -0.2515 11.9752 -5.8526 -6.1226 0.5727 -4.1127 -0.2515 -21.6456 61.7587 -10.6193 32.2339 12.8569 5.2028 15.8092 11.4832 -4.1114 2.6182 -5417.4811 -3568.5504 -598.0949 63.0576 -134.1571 207.0077 -27.9219 -3.9390 18.5287 -1385.4282 -1103.5549 -705.9692 40.4575 -26.1000 -3.5901 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GARGANTILLA PAULAPLA 16-Mar-2022 0 Single Point benomyl CONF5 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4690755 RMSD=5.512e-09 Dipole=0.1217319,0.5920707,0.1342464 Quadrupole=9.0309903,-4.2459488,-4.7850415,-1.2480788,-2.4903734,0.158322 PG=C01 [X(C14H18N4O3)] 0 -0.4679533761 -2.5923179004 -0.7914850367 0 2.5283672865 2.8823627026 -0.2258171186 0 0.4391305027 3.5731816227 0.2722975338 0 -0.755689298 -0.345097274 -0.3884161567 0 1.3393935631 -1.2155964135 -1.016491596 0 -1.434954479 1.6879949945 0.1687309036 0 0.9096377534 1.3581670558 -0.2974274748 0 2.869691066 -2.903028018 0.0041747697 0 2.294945523 -2.2888560273 -1.2779804826 0 -2.1510944627 -0.4130795742 -0.1620353366 0 3.6615796439 -1.9091570459 0.859629579 0 -2.5660528173 0.8808558512 0.1867242048 0 -0.336301856 0.9664454197 -0.1747054099 0 0.0534777149 -1.4936272411 -0.746210543 0 -3.0679938058 -1.456903541 -0.2340468481 0 -3.8900015943 1.1813204675 0.4729454632 0 4.2157800369 -2.5407876077 2.139482996 0 -4.4014460803 -1.157228464 0.0534545385 0 -4.8091729103 0.1349325538 0.4010522798 0 1.2079023089 2.6715346995 -0.0548502766 0 2.9773469067 4.228560186 -0.0023379091 0 3.5161418713 -3.7426987754 -0.2791790066 0 2.0442445259 -3.3263070549 0.5869708389 0 1.7914802117 -3.0546877216 -1.8699867531 0 3.0958822897 -1.8620568199 -1.8881791406 0 4.4866349204 -1.4975523845 0.2645116734 0 3.0198065781 -1.0603267988 1.1201884545 0 1.6528444764 -0.2550294357 -0.8637727087 0 -2.7491791941 -2.4521519215 -0.4987195144 0 -4.1914430158 2.186751909 0.7397914048 0 4.7767950957 -1.8141394763 2.7334932368 0 3.4071423841 -2.9308707556 2.7656220356 0 4.8871736707 -3.3744896008 1.9101006381 0 -5.1362692753 -1.9519998885 0.0055432341 0 -5.8529139209 0.328449952 0.6178849668 0 2.4851288975 4.9186297024 -0.6902380845 0 2.768703208 4.5396707489 1.0230233867 0 4.0500346093 4.208158476 -0.1843491552 0 -1.3327598239 2.6778910782 0.369137102