Gaussian 16 GINC-GALAPAGAR PAULAPLA Optimization benomyl CONF31 gas EM64L-G16RevC.01 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 39 39 77 77 570 (5D, 7F) 6-311+G(d,p) 111 111 C1[X(C14H18N4O3)] C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq 272.17479999999983 0 1 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/paulapla/opt-b3lyp-pople.com-3266770/Gau-837.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266770/" 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 CONF31 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 1.2084 1.33 1.4166 1.2187 1.4035 1.3797 1.434 1.4454 1.3342 1.0201 1.378 1.3461 1.0114 1.3022 1.3607 1.5239 1.5228 1.0944 1.0955 1.0937 1.0889 1.3941 1.3858 1.5218 1.094 1.0927 1.3811 1.3894 1.0764 1.3867 1.0816 1.0913 1.09 1.0913 1.3908 1.0814 1.0813 1.0873 1.091 1.091 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 116.6478 108.7046 123.2314 128.0615 122.7474 119.5503 117.5662 110.7052 129.411 119.8837 118.8145 113.7918 107.8462 109.6059 109.7354 109.6812 105.8648 111.9496 109.144 108.5382 109.7437 110.3869 106.9377 106.4545 133.2356 120.3098 112.4855 109.3531 109.5476 109.7646 109.434 106.0513 106.9564 130.5152 122.5284 107.1792 123.4979 129.323 118.543 126.6504 114.8057 117.3157 121.6775 121.0067 117.0843 121.3494 121.5663 111.411 111.4528 111.2791 107.5208 107.4591 107.5072 121.9946 118.6373 119.368 120.7671 119.4685 119.7644 122.5499 109.7102 127.7396 105.8806 111.9517 111.9687 109.2449 109.241 108.4834 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.2527 179.5651 -179.4888 -60.533 61.5508 -0.1333 -179.9928 -179.5949 0.5455 0.0781 -179.8722 179.5062 -0.4442 2.4556 -177.2095 -176.8967 3.4381 122.5042 -115.7983 0.4123 -53.1484 68.5491 -175.2403 2.9647 -177.402 178.6986 -1.668 -0.0924 179.8598 179.8473 -0.2005 0.0091 179.9555 -179.9372 0.0093 179.5478 -0.3909 -179.524 0.2818 -62.4866 176.161 58.5416 175.5324 54.1801 -63.4393 60.7268 -60.6255 -178.2449 -177.5403 -55.3129 60.5162 -56.6102 65.6172 -178.5537 59.2874 -178.4852 -62.6561 0.1357 -179.8212 -179.9828 0.0602 179.782 -0.3264 -0.0619 179.8297 60.3676 -179.5313 -59.5372 -61.6268 58.4742 178.4683 -177.6244 -57.5234 62.4707 -179.97 0.0134 -0.0242 179.9592 0.0324 179.982 -179.86 0.0897 -0.0066 179.9985 -179.99 0.0151 0.0019 179.9968 -179.9473 0.0475 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1697.3741045019 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= 1.34D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 6.99D-07 NBFU= 568 Berny optimization. local minimum Step number 19 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00132 0.00267 0.00351 0.00378 0.00461 0.01447 0.01536 0.01667 0.01983 0.02079 0.02131 0.02165 0.02220 0.02227 0.02232 0.02240 0.02252 0.02261 0.02283 0.02304 0.02420 0.02617 0.03007 0.03145 0.03529 0.03636 0.04532 0.04893 0.04948 0.05414 0.05524 0.05545 0.05579 0.08412 0.08590 0.09595 0.10270 0.10733 0.11831 0.12237 0.12310 0.13015 0.14659 0.15733 0.15963 0.15999 0.16000 0.16001 0.16004 0.16009 0.16013 0.16063 0.16094 0.16193 0.21409 0.21899 0.21978 0.22036 0.22586 0.22943 0.23643 0.24429 0.24608 0.24807 0.24997 0.25010 0.25046 0.25655 0.29206 0.30057 0.30305 0.32301 0.34170 0.34270 0.34315 0.34363 0.34446 0.34633 0.34667 0.34698 0.34814 0.34929 0.35110 0.35136 0.35808 0.35832 0.35844 0.36216 0.37001 0.38231 0.39363 0.40640 0.43264 0.43669 0.44307 0.45575 0.46169 0.46700 0.47233 0.47997 0.48114 0.49054 0.50612 0.54177 0.57526 0.58858 0.60236 0.88793 0.94768 1.00223 1.01669 -2.63968184e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.29946 2.54769 2.71479 2.32298 2.67550 2.63387 2.74151 2.75837 2.53799 1.93280 2.62564 2.56706 1.91842 2.47905 2.58598 2.89844 2.89445 2.07324 2.07359 2.06697 2.06155 2.65107 2.62933 2.89308 2.07022 2.06919 2.62195 2.63921 2.03699 2.63528 2.04665 2.06895 2.06619 2.06900 2.64333 2.04750 2.04743 2.05642 2.06289 2.06291 2.01844 1.89317 2.15310 2.23683 2.12731 2.10397 2.04670 1.93180 2.27283 2.07855 2.06797 1.98658 1.88314 1.90502 1.91352 1.91391 1.85702 1.96740 1.88102 1.87959 1.92153 1.92820 1.88337 1.86206 2.31612 2.10500 1.96510 1.90588 1.90783 1.92016 1.91123 1.85005 1.86697 2.28231 2.13391 1.87077 2.15726 2.25516 2.07358 2.20768 2.00190 2.04646 2.10642 2.13030 2.04410 2.11450 2.12459 1.94055 1.94393 1.93902 1.87994 1.87725 1.88021 2.12688 2.07240 2.08390 2.11002 2.08375 2.08941 2.13085 1.91911 2.23323 1.83847 1.93207 1.93197 1.92937 1.92928 1.90239 0.00088 -3.14074 -3.14077 -1.05485 1.05666 -0.00189 -3.14062 -3.13016 0.01430 0.00151 -3.13811 3.12895 -0.01067 0.03175 -3.10291 -3.09377 0.05475 1.79295 -2.36623 -0.33848 -1.23612 0.88789 2.91564 0.06399 -3.08516 3.09658 -0.05257 -0.00063 3.13986 3.13868 -0.00401 -0.00055 3.13892 -3.14015 -0.00067 3.13805 -0.00112 -3.13940 0.00216 -1.11153 3.07075 0.99226 3.04390 0.94299 -1.13549 1.03282 -1.06809 3.13660 -3.13993 -1.00169 1.01503 -1.02907 1.10917 3.12589 1.00378 -3.14117 -1.12445 0.00153 -3.13908 3.14068 0.00007 3.13853 -0.00493 0.00012 3.13984 1.04648 -3.13985 -1.04368 -1.08371 1.01315 3.10932 -3.11040 -1.01354 1.08262 -3.14069 0.00079 -0.00034 3.14113 -0.00003 3.14112 -3.13973 0.00143 0.00042 -3.14127 -3.14105 0.00044 -0.00025 3.14145 -3.14140 0.00030 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -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 -0.00001 0.00001 0.00000 -0.00000 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0.00027 0.00033 -0.00005 -0.00002 -0.00003 -0.00006 -0.00002 -0.00004 -0.00005 -0.00002 -0.00003 -0.00003 -0.00003 0.00001 0.00001 0.00004 0.00006 -0.00001 0.00001 -0.00037 -0.00038 -0.00038 -0.00039 -0.00040 -0.00040 -0.00039 -0.00040 -0.00040 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 2.29943 2.54766 2.71478 2.32301 2.67550 2.63381 2.74161 2.75834 2.53798 1.93280 2.62562 2.56708 1.91843 2.47907 2.58596 2.89840 2.89442 2.07325 2.07359 2.06698 2.06156 2.65108 2.62933 2.89308 2.07021 2.06921 2.62195 2.63920 2.03698 2.63527 2.04665 2.06896 2.06619 2.06899 2.64333 2.04750 2.04743 2.05643 2.06290 2.06290 2.01847 1.89317 2.15310 2.23683 2.12727 2.10401 2.04671 1.93179 2.27286 2.07854 2.06799 1.98659 1.88311 1.90503 1.91356 1.91390 1.85702 1.96742 1.88107 1.87960 1.92150 1.92818 1.88335 1.86206 2.31614 2.10499 1.96508 1.90590 1.90783 1.92019 1.91122 1.85004 1.86698 2.28230 2.13391 1.87079 2.15727 2.25513 2.07359 2.20768 2.00189 2.04647 2.10643 2.13028 2.04410 2.11449 2.12459 1.94056 1.94393 1.93902 1.87993 1.87725 1.88021 2.12689 2.07240 2.08389 2.11001 2.08377 2.08940 2.13084 1.91913 2.23321 1.83848 1.93206 1.93198 1.92936 1.92928 1.90238 0.00091 -3.14072 -3.14100 -1.05510 1.05641 -0.00192 -3.14069 -3.13018 0.01423 0.00159 -3.13808 3.12902 -0.01064 0.03164 -3.10306 -3.09388 0.05461 1.79282 -2.36634 -0.33859 -1.23638 0.88764 2.91540 0.06396 -3.08515 3.09668 -0.05243 -0.00055 3.13994 3.13880 -0.00390 -0.00064 3.13888 -3.14028 -0.00076 3.13788 -0.00133 -3.13955 0.00200 -1.11120 3.07102 0.99260 3.04421 0.94324 -1.13518 1.03314 -1.06783 3.13694 -3.13998 -1.00171 1.01500 -1.02913 1.10914 3.12585 1.00373 -3.14118 -1.12448 0.00150 -3.13910 3.14069 0.00008 3.13857 -0.00488 0.00011 3.13985 1.04611 -3.14022 -1.04406 -1.08410 1.01275 3.10892 -3.11079 -1.01394 1.08223 -3.14069 0.00077 -0.00035 3.14112 -0.00003 3.14113 -3.13974 0.00142 0.00042 -3.14128 -3.14104 0.00044 -0.00025 3.14146 -3.14141 0.00030 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.001060 0.000282 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.310184e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2168 1.3482 1.4366 1.2293 1.4158 1.3938 1.4507 1.4597 1.343 1.0228 1.3894 1.3584 1.0152 1.3119 1.3684 1.5338 1.5317 1.0971 1.0973 1.0938 1.0909 1.4029 1.3914 1.531 1.0955 1.095 1.3875 1.3966 1.0779 1.3945 1.083 1.0948 1.0934 1.0949 1.3988 1.0835 1.0835 1.0882 1.0916 1.0916 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 115.6479 108.4705 123.3636 128.1608 121.8859 120.5486 117.267 110.6843 130.2233 119.0923 118.4861 113.8226 107.896 109.1498 109.6367 109.6589 106.3996 112.7239 107.7742 107.6927 110.0953 110.478 107.9093 106.6884 132.7038 120.6076 112.5918 109.1991 109.3107 110.0173 109.5054 106.0 106.9696 130.7666 122.2638 107.1871 123.6018 129.211 118.8077 126.4907 114.7003 117.2538 120.6888 122.0573 117.1182 121.1521 121.7298 111.185 111.3791 111.0978 107.7125 107.5586 107.7279 121.8614 118.7398 119.3988 120.8952 119.3903 119.7145 122.0887 109.9567 127.9546 105.3366 110.6995 110.6937 110.5447 110.5396 108.999 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.0506 -179.9514 -179.9527 -60.4386 60.5423 -0.1083 -179.9445 -179.3447 0.8191 0.0868 -179.8005 179.2757 -0.6116 1.8189 -177.7839 -177.26 3.1372 102.7283 -135.575 -19.3933 -70.8246 50.8722 167.0539 3.6665 -176.7664 177.4209 -3.012 -0.0359 179.9009 179.8331 -0.23 -0.0317 179.8472 -179.9173 -0.0384 179.7969 -0.0641 -179.8742 0.1237 -63.6858 175.9409 56.8523 174.4028 54.0296 -65.059 59.1761 -61.1972 179.7142 -179.9049 -57.3927 58.1567 -58.9616 63.5507 179.1001 57.5122 -179.9755 -64.4261 0.0875 -179.856 179.9476 0.0041 179.8245 -0.2827 0.0068 179.8996 59.9591 -179.8999 -59.7983 -62.0918 58.0493 178.1508 -178.2128 -58.0718 62.0298 -179.9482 0.045 -0.0196 179.9736 -0.0019 179.973 -179.8931 0.0818 0.0243 -179.9815 -179.9688 0.0254 -0.0142 179.9917 -179.989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0359755515 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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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6.272516 4.158669 6.454047 3.721242 5.889681 8.482917 7.705828 2.772572 8.000654 2.373549 4.585935 5.255301 2.443269 1.394530 9.135549 1.398789 0.000000 5.579188 1.348181 1.229268 3.615502 4.007736 2.827294 1.368443 5.684090 5.218262 4.561538 6.157621 4.182784 2.303483 4.382449 5.946592 5.334940 7.035296 6.791462 6.544016 0.000000 7.691263 1.436604 2.635255 5.917279 5.777452 5.092547 3.550002 6.892254 6.667143 6.918786 7.592547 6.476749 4.653109 6.475254 8.302419 7.524619 8.190474 9.134227 8.803592 2.357556 0.000000 4.521297 6.418342 7.811245 5.586975 3.410088 7.406087 5.619770 1.097111 2.142508 6.778907 2.163126 7.798038 6.096700 4.333692 7.271614 9.103778 2.784263 8.647714 9.465126 6.644889 7.677604 0.000000 4.441671 4.831513 6.276844 4.751621 2.738023 6.216253 4.248148 1.097299 2.158882 6.053090 2.163548 6.833124 4.920021 3.830887 6.828011 8.175874 2.773377 8.161447 8.753354 5.118401 6.054317 1.757128 0.000000 3.709330 5.177853 6.489066 4.367707 2.074073 6.109013 4.260507 2.168346 1.093795 5.652836 3.504553 6.587914 4.773895 3.216674 6.309974 7.931073 4.712251 7.690484 8.399662 5.321019 6.503223 2.435800 2.500904 0.000000 2.441932 6.241224 7.107448 3.960544 2.070902 6.064123 4.774062 2.171036 1.090927 4.988218 2.804177 6.179400 4.837525 2.529417 5.299364 7.417500 4.231454 6.687136 7.615816 6.053566 7.653889 2.511713 3.068409 1.766461 0.000000 3.237978 7.126724 7.861657 4.745364 3.420188 6.720684 5.678235 2.156337 2.789611 5.551202 1.095513 6.717820 5.634527 3.539149 5.698130 7.840962 2.166144 6.972291 7.931498 6.893462 8.483298 2.509224 3.064120 3.768772 2.580566 0.000000 3.111634 5.744479 6.341916 3.718135 2.744813 5.377944 4.325581 2.157363 2.796995 4.627771 1.094968 5.562268 4.330958 2.891304 5.108118 6.734500 2.159219 6.347983 7.057803 5.440069 7.054582 3.064245 2.516856 3.808091 3.115633 1.749397 0.000000 3.160391 3.320037 4.172287 2.452855 1.022792 3.787655 1.861535 2.928128 2.166646 3.868471 3.621668 4.490114 2.429612 2.026952 4.910848 5.876623 4.847517 6.188002 6.594002 3.067609 4.755097 3.873573 2.775089 2.460638 2.996909 4.181365 3.189160 0.000000 2.294148 7.511575 6.860432 2.903963 4.305103 4.394662 5.288656 5.957260 5.127471 2.151462 5.454885 3.407197 4.197835 2.971595 1.077927 3.929986 6.762430 2.170373 3.427117 6.490337 8.815000 6.758483 6.566096 5.936513 4.698585 5.067161 4.793865 4.933605 0.000000 6.243901 6.820531 4.851300 4.414805 6.726629 2.857766 5.269051 8.861716 8.142349 3.425958 8.557647 2.157029 4.144899 5.812137 3.935072 1.083039 9.606112 3.419893 2.169399 5.475160 7.485356 9.919256 8.867852 8.706026 8.331331 8.756303 7.539067 6.529691 5.012955 0.000000 5.644109 7.730930 8.890601 6.700066 5.087850 8.369280 6.915182 2.814581 4.247707 7.664552 2.180359 8.636209 7.233552 5.636696 8.009606 9.806913 1.094844 9.250670 10.068060 7.860091 8.889753 2.604487 3.130965 4.889525 4.457540 2.532864 3.077004 5.507171 7.495978 10.605052 0.000000 5.296492 7.696081 8.449215 6.160703 5.139290 7.667628 6.638226 3.500866 4.742474 6.901001 2.181676 7.795803 6.724283 5.340594 7.168463 8.832046 1.093380 8.271568 9.030306 7.580769 8.851734 3.788209 3.779658 5.625296 4.914785 2.509544 2.501611 5.543899 6.744014 9.605999 1.767078 0.000000 5.565081 6.460639 7.560696 6.002332 4.649425 7.317555 5.838027 2.812022 4.246400 7.011282 2.179284 7.755835 6.254875 5.243220 7.590399 8.931769 1.094865 8.778611 9.381995 6.603558 7.519985 3.145638 2.589800 4.913856 4.784030 3.081395 2.523273 4.783347 7.305597 9.608276 1.766541 1.767269 0.000000 4.769647 9.065104 7.851789 4.683615 6.598873 5.193251 6.900195 8.354731 7.567887 3.362944 7.729595 3.828850 5.620698 5.263129 2.140014 3.404013 8.898457 1.083489 2.149070 7.849705 10.198520 9.201439 8.876855 8.348133 7.185042 7.370041 6.948367 7.050731 2.489980 4.308152 9.709895 8.704149 9.384404 0.000000 6.278901 8.800497 7.084223 5.240296 7.536923 4.643648 6.901179 9.545459 8.779891 3.855870 9.014254 3.360765 5.609723 6.330164 3.416145 2.145123 10.109954 2.152418 1.083452 7.467579 9.669653 10.523840 9.819627 9.475638 8.662183 8.917237 8.065058 7.670653 4.313969 2.495930 11.050291 9.944768 10.361766 2.467703 0.000000 8.197853 2.018665 3.694132 6.624671 6.123268 6.044991 4.242586 6.923964 6.807706 7.734118 7.756721 7.413464 5.454413 6.992669 9.098495 8.519758 8.251496 10.013120 9.766216 3.233586 1.088213 7.590064 6.006332 6.523634 7.843050 8.688636 7.353344 5.113852 9.525864 8.530856 8.847388 8.993387 7.522911 11.062058 10.663161 0.000000 8.055496 2.089055 2.629683 6.187446 6.267588 5.148307 3.913834 7.297456 7.215139 7.080705 7.813318 6.520293 4.882413 6.856831 8.462278 7.473379 8.286858 9.207224 8.783428 2.661604 1.091636 8.134449 6.432729 7.185174 8.198970 8.741134 7.192032 5.264649 9.038120 7.345599 9.055055 8.847465 7.551376 10.277885 9.599024 1.791552 0.000000 8.071082 2.088989 2.631614 6.189228 6.256679 5.150557 3.913691 7.633760 7.223653 7.084194 8.371943 6.523757 4.883497 6.861695 8.466200 7.477205 9.085842 9.211532 8.787720 2.662254 1.091643 8.424361 6.871254 7.001009 8.152734 9.198369 7.805977 5.252099 9.042293 7.349149 9.790304 9.745474 8.476934 10.282470 9.603520 1.791503 1.777430 0.000000 5.465015 3.909475 1.984922 3.169793 4.920851 1.015187 2.684479 7.003706 6.367986 3.241259 7.049418 2.186977 2.053531 4.537572 4.524189 2.963850 8.052301 4.921038 4.306479 2.573244 4.592448 8.064463 6.739452 6.746006 6.887708 7.539512 6.100032 4.359063 5.392205 2.922536 9.011931 8.317296 7.829035 6.002090 5.099362 5.620353 4.547153 4.549584 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2977046 0.2474002 0.1487984 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.39D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 -3.41915923e-02 6.50825336e-01 1.52757828e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006194880 -0.015190361 0.000971443 0.012825904 -0.004791918 0.003067781 -0.009545575 0.013863681 -0.004302637 0.000050430 -0.003592419 0.000716802 0.004987683 0.003299480 0.001382409 -0.003672623 0.010432664 -0.002685191 0.007592884 -0.003219338 0.002112681 0.002811991 0.000288422 0.000932854 0.003158615 -0.005345197 0.004313208 -0.003525684 -0.003368421 0.000103233 -0.001975832 -0.000501904 -0.001455771 -0.004534812 0.001942937 -0.001211840 0.003317542 0.001321568 0.000396276 0.002802561 0.003174554 0.000230808 0.000309964 -0.006014897 0.001308608 -0.001841262 0.005138121 -0.001325875 0.001845325 -0.000294254 -0.002706052 -0.003749468 -0.003939872 0.000191934 -0.005383378 0.001412130 -0.001148413 -0.003063677 -0.007761691 0.000831117 0.006903080 0.011121377 -0.001280614 0.000944338 -0.001400595 0.000402154 0.000338706 0.001597446 -0.000111271 0.000375189 0.000639357 0.001589427 -0.001967890 -0.000511039 -0.000576053 -0.000864762 -0.001497740 0.000336916 -0.001256003 0.001261582 0.000061257 -0.000304046 0.002461909 -0.000771940 0.002014452 -0.000341758 0.000398296 0.000141128 0.001219501 -0.000230960 0.001397797 -0.001713479 0.000899239 -0.000698947 -0.000475256 -0.002285343 0.001108422 0.002166298 0.000186879 -0.001103819 -0.001176981 0.000064625 -0.001511513 0.000334503 -0.000321857 0.001204302 -0.001107422 0.000443504 -0.001942409 -0.001141697 -0.001239551 -0.002292572 -0.000648705 0.001014303 0.001298838 0.002359413 -0.000302386 0.015190361 0.003742370 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.398787669315 -989.398792218093 -0.000004548778 -989.398792174840 0.000000043253 -989.398792290229 -0.000000115389 -989.398792291958 -0.000000001729 -989.398792292761 -0.000000000803 -989.398792292840 -0.000000000079 -989.398792292936 -0.000000000096 -989.398792293 8 9.853577989659e+02 -5.680212023963e+03 2.019135976224e+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) PT42202.200S Wed Mar 16 06:21:48 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 -0.333930 -0.065050 -0.321342 -0.215773 -0.198929 -0.280673 -0.605300 -0.215129 -0.080166 1.062092 -0.078795 0.362435 0.436489 -0.139894 -0.572151 -0.698358 -0.586677 -0.439200 -0.178173 0.136916 -0.093130 0.140822 0.147778 0.152660 0.178648 0.145464 0.144232 0.404450 0.168927 0.118457 0.132150 0.137772 0.132972 0.129952 0.129051 0.154815 0.155366 0.155124 0.376097 -0.00000 -19.16873 -19.11168 -19.10071 -14.39802 -14.38414 -14.33842 -14.31445 -10.32644 -10.31961 -10.31906 -10.23791 -10.23623 -10.22645 -10.20849 -10.19619 -10.18941 -10.18882 -10.18545 -10.17063 -10.16367 -10.15740 -1.11769 -1.08476 -1.05210 -1.02239 -0.95011 -0.93414 -0.92407 -0.86613 -0.79908 -0.77093 -0.76723 -0.74077 -0.73073 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0.24543 0.25248 0.25546 0.26034 0.26274 0.26522 0.26695 0.27111 0.27432 0.27807 0.28226 0.28472 0.28678 0.29075 0.29756 0.30224 0.30774 0.30965 0.31142 0.31663 0.31704 0.32197 0.32371 0.33076 0.33360 0.34128 0.34484 0.34975 0.35111 0.35447 0.35986 0.36467 0.38027 0.38600 0.38933 0.39684 0.40348 0.40873 0.41840 0.42382 0.42797 0.43635 0.43916 0.44609 0.45060 0.45912 0.46986 0.47047 0.47315 0.48912 0.49288 0.50511 0.51240 0.51695 0.52184 0.52551 0.53129 0.53541 0.54209 0.54957 0.55521 0.56083 0.56847 0.57479 0.57649 0.57805 0.58878 0.59999 0.60344 0.60597 0.61425 0.61819 0.62643 0.63512 0.63988 0.64296 0.64385 0.65573 0.65945 0.66840 0.67072 0.67857 0.68661 0.68787 0.69619 0.69824 0.70467 0.71116 0.71389 0.71943 0.72422 0.73019 0.73430 0.73757 0.74258 0.74669 0.75298 0.75740 0.77277 0.77555 0.77922 0.78142 0.80240 0.81013 0.81590 0.83321 0.84360 0.85115 0.85683 0.86870 0.87774 0.88635 0.90204 0.90935 0.91680 0.92205 0.92402 0.94259 0.95084 0.96254 0.96739 0.97898 0.98226 0.99056 0.99916 1.00729 1.01329 1.01977 1.02301 1.02910 1.03405 1.04616 1.06252 1.06724 1.07152 1.08132 1.09012 1.09457 1.10606 1.11950 1.12261 1.12741 1.14193 1.14905 1.15348 1.16472 1.18002 1.18966 1.19223 1.19576 1.22050 1.23510 1.24095 1.25520 1.27734 1.29134 1.29880 1.31097 1.32224 1.33235 1.34847 1.35839 1.36586 1.38016 1.38915 1.39876 1.41302 1.42756 1.43391 1.45520 1.46453 1.46790 1.49455 1.50882 1.51386 1.52139 1.52870 1.54043 1.54370 1.54494 1.54738 1.55579 1.55798 1.56363 1.56731 1.57144 1.58987 1.60005 1.60301 1.61051 1.62268 1.62752 1.63777 1.64728 1.64860 1.65767 1.67492 1.68316 1.68640 1.68879 1.69203 1.70301 1.71779 1.72454 1.73579 1.73944 1.74336 1.74553 1.75015 1.75811 1.78842 1.79916 1.81297 1.82022 1.83525 1.84691 1.86490 1.86678 1.87110 1.87443 1.88492 1.89058 1.89503 1.90981 1.91274 1.92557 1.93983 1.94535 1.95243 1.97490 1.98387 2.00282 2.00859 2.02633 2.04104 2.05590 2.05944 2.08024 2.10011 2.10464 2.11354 2.13332 2.14018 2.14300 2.17189 2.17973 2.19715 2.20272 2.20545 2.21104 2.22682 2.25056 2.27359 2.28931 2.30407 2.31171 2.32732 2.33793 2.35094 2.38443 2.38955 2.41203 2.41890 2.42755 2.43216 2.43458 2.45993 2.47215 2.48236 2.49166 2.51255 2.51792 2.52710 2.53806 2.54050 2.54430 2.54997 2.56453 2.58065 2.59265 2.60509 2.61816 2.62298 2.63309 2.64736 2.65181 2.67058 2.67236 2.69217 2.70522 2.70808 2.71498 2.72076 2.72762 2.73247 2.74657 2.75238 2.76115 2.77053 2.78286 2.78768 2.80464 2.81281 2.81560 2.82047 2.82571 2.84066 2.84378 2.86415 2.86960 2.87686 2.88936 2.90155 2.90898 2.92004 2.92375 2.94275 2.95723 2.96049 2.96744 2.98441 3.00139 3.01002 3.03445 3.04347 3.05433 3.07074 3.08262 3.11969 3.14193 3.20408 3.21716 3.24968 3.26117 3.31002 3.32178 3.35803 3.36379 3.37237 3.39869 3.41454 3.43886 3.46509 3.49330 3.52645 3.54741 3.56862 3.61597 3.63817 3.65102 3.66860 3.71373 3.75024 3.76959 3.78546 3.81013 3.81998 3.82458 3.84090 3.86250 3.87419 3.89762 3.90004 3.92300 3.93798 3.96569 3.97093 4.03056 4.05031 4.06324 4.09813 4.11974 4.12853 4.21487 4.21936 4.34872 4.46724 4.70338 4.78093 4.83672 4.89078 4.95175 4.97849 5.04492 5.09289 5.10253 5.18190 5.27580 5.33984 5.35237 5.44351 5.71391 5.84049 5.89699 23.61686 23.82287 23.85613 23.87604 23.88540 23.90971 23.91290 23.93165 23.94578 23.96190 23.97956 24.05767 24.09300 24.18146 35.52161 35.64497 35.69814 35.72982 49.92595 50.01134 50.06742 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 -0.323885 -0.083263 -0.319235 -0.167346 -0.227105 -0.288451 -0.590785 -0.165642 -0.123024 1.042049 -0.104166 0.346753 0.430704 -0.175800 -0.541962 -0.673668 -0.581830 -0.451014 -0.177814 0.129368 -0.083114 0.140003 0.146085 0.153294 0.175277 0.152779 0.148488 0.407386 0.170804 0.120618 0.132404 0.138764 0.132797 0.132187 0.131033 0.155963 0.156727 0.156693 0.377925 -0.00000 1.33780364e-01 5.65057266e-01 1.85173994e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3400 1.4362 0.4707 1.5492 -109.8759 -123.1950 -127.0500 -4.1223 3.8971 -1.2181 10.1644 -3.1547 -7.0097 -4.1223 3.8971 -1.2181 28.9677 82.3406 -8.0856 -21.5934 -4.5840 2.7091 -13.8352 16.3194 1.1564 -4.4783 -5044.5719 -3700.7640 -640.1797 -20.6039 157.3749 -249.5011 -14.0828 13.6352 18.8956 -1466.2275 -1034.0758 -796.0058 28.5243 -12.1429 17.4855 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -989.3987923 7.889E-9 9.068E-6 8.2775854,-3.2100899,-5.0674956,-0.7128428,3.273694,0.1276246 C01 [X(C14H18N4O3)] 0.0507099 0.5929287 -0.1316827 0.000009292 0.000020521 0.000001491 -0.000010006 0.000007571 -0.000010746 -0.000018307 0.000017020 -0.000010383 -0.000007532 0.000041043 -0.000009167 0.000003214 -0.000004133 -0.000003024 -0.000014837 0.000005267 -0.000005600 0.000002560 0.000008591 0.000000377 -0.000005176 -0.000001524 -0.000001814 -0.000005730 0.000007037 -0.000006801 -0.000003181 -0.000004268 0.000003214 -0.000000010 -0.000000897 0.000005283 0.000006607 0.000001645 0.000000036 -0.000004653 -0.000024847 0.000000835 0.000013054 -0.000049174 0.000006911 0.000000831 0.000001451 -0.000001565 -0.000003489 -0.000004390 -0.000002026 0.000001415 0.000002444 0.000000374 0.000000487 -0.000001574 -0.000000160 0.000001706 0.000004515 -0.000000605 0.000030878 -0.000025982 0.000015711 0.000000255 -0.000009643 0.000008626 0.000000986 -0.000001546 0.000004651 -0.000001331 -0.000001800 0.000000372 0.000004934 -0.000003188 0.000001315 0.000001211 -0.000000455 -0.000000819 -0.000001615 0.000002145 -0.000000511 -0.000002793 0.000004741 0.000000034 -0.000001860 0.000002059 -0.000000959 -0.000001761 0.000000779 -0.000000104 0.000001535 0.000001001 0.000000516 0.000002148 0.000000641 0.000000248 0.000000119 -0.000001681 0.000002249 -0.000001395 0.000000111 -0.000000784 -0.000000195 0.000000694 -0.000000175 0.000000011 -0.000001096 0.000000193 0.000000029 0.000000937 0.000000752 0.000001199 0.000001175 -0.000001502 -0.000001226 0.000001978 -0.000002862 0.000002626 0.000002837 0.000006420 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-GALAPAGAR PAULAPLA Optimization benomyl CONF31 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 CONF31 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/CONF31/opt-b3lyp-pople.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2168 1.3482 1.4366 1.2293 1.4158 1.3938 1.4507 1.4597 1.343 1.0228 1.3894 1.3584 1.0152 1.3119 1.3684 1.5338 1.5317 1.0971 1.0973 1.0938 1.0909 1.4029 1.3914 1.531 1.0955 1.095 1.3875 1.3966 1.0779 1.3945 1.083 1.0948 1.0934 1.0949 1.3988 1.0835 1.0835 1.0882 1.0916 1.0916 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 115.6479 108.4705 123.3636 128.1608 121.8859 120.5486 117.267 110.6843 130.2233 119.0923 118.4861 113.8226 107.896 109.1498 109.6367 109.6589 106.3996 112.7239 107.7742 107.6927 110.0953 110.478 107.9093 106.6884 132.7038 120.6076 112.5918 109.1991 109.3107 110.0173 109.5054 106.0 106.9696 130.7666 122.2638 107.1871 123.6018 129.211 118.8077 126.4907 114.7003 117.2538 120.6888 122.0573 117.1182 121.1521 121.7298 111.185 111.3791 111.0978 107.7125 107.5586 107.7279 121.8614 118.7398 119.3988 120.8952 119.3903 119.7145 122.0887 109.9567 127.9546 105.3366 110.6995 110.6937 110.5447 110.5396 108.999 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.0506 -179.9514 -179.9527 -60.4386 60.5423 -0.1083 -179.9445 -179.3447 0.8191 0.0868 -179.8005 179.2757 -0.6116 1.8189 -177.7839 -177.26 3.1372 102.7283 -135.575 -19.3933 -70.8246 50.8722 167.0539 3.6665 -176.7664 177.4209 -3.012 -0.0359 179.9009 179.8331 -0.23 -0.0317 179.8472 -179.9173 -0.0384 179.7969 -0.0641 -179.8742 0.1237 -63.6858 175.9409 56.8523 174.4028 54.0296 -65.059 59.1761 -61.1972 179.7142 -179.9049 -57.3927 58.1567 -58.9616 63.5507 179.1001 57.5122 -179.9755 -64.4261 0.0875 -179.856 179.9476 0.0041 179.8245 -0.2827 0.0068 179.8996 59.9591 -179.8999 -59.7983 -62.0918 58.0493 178.1508 -178.2128 -58.0718 62.0298 -179.9482 0.045 -0.0196 179.9736 -0.0019 179.973 -179.8931 0.0818 0.0243 -179.9815 -179.9688 0.0254 -0.0142 179.9917 -179.989 0.0169 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00131 0.00211 0.00263 0.00315 0.00319 0.00355 0.00447 0.00504 0.01001 0.01231 0.01342 0.01576 0.01634 0.01705 0.01822 0.01928 0.02024 0.02407 0.02725 0.02958 0.02977 0.03367 0.03422 0.03747 0.03833 0.03952 0.04024 0.04358 0.04566 0.04591 0.04932 0.05009 0.05626 0.07114 0.07407 0.08334 0.08375 0.08462 0.09604 0.09994 0.10872 0.10983 0.11987 0.12009 0.12043 0.12123 0.12249 0.12657 0.12835 0.13774 0.13792 0.15961 0.16394 0.17430 0.18677 0.18757 0.18963 0.19335 0.19350 0.20238 0.21852 0.22317 0.22341 0.23283 0.23472 0.23900 0.24673 0.25081 0.27207 0.27655 0.28272 0.29056 0.31262 0.31296 0.32083 0.32456 0.32577 0.32830 0.32853 0.32962 0.33090 0.33503 0.33537 0.33623 0.34043 0.34079 0.34501 0.35518 0.35651 0.35932 0.35958 0.36372 0.36870 0.37516 0.39278 0.39454 0.40575 0.40974 0.42002 0.44924 0.46060 0.46548 0.48609 0.50460 0.50791 0.51548 0.54619 0.75537 0.81235 0.84074 0.90905 Angle between quadratic step and forces= 76.94 degrees. 1 2 0.00042472 0.00000016 0.00000016 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 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 2.29946 2.54769 2.71479 2.32298 2.67550 2.63387 2.74151 2.75837 2.53799 1.93280 2.62564 2.56706 1.91842 2.47905 2.58598 2.89844 2.89445 2.07324 2.07359 2.06697 2.06155 2.65107 2.62933 2.89308 2.07022 2.06919 2.62195 2.63921 2.03699 2.63528 2.04665 2.06895 2.06619 2.06900 2.64333 2.04750 2.04743 2.05642 2.06289 2.06291 2.01844 1.89317 2.15310 2.23683 2.12731 2.10397 2.04670 1.93180 2.27283 2.07855 2.06797 1.98658 1.88314 1.90502 1.91352 1.91391 1.85702 1.96740 1.88102 1.87959 1.92153 1.92820 1.88337 1.86206 2.31612 2.10500 1.96510 1.90588 1.90783 1.92016 1.91123 1.85005 1.86697 2.28231 2.13391 1.87077 2.15726 2.25516 2.07358 2.20768 2.00190 2.04646 2.10642 2.13030 2.04410 2.11450 2.12459 1.94055 1.94393 1.93902 1.87994 1.87725 1.88021 2.12688 2.07240 2.08390 2.11002 2.08375 2.08941 2.13085 1.91911 2.23323 1.83847 1.93207 1.93197 1.92937 1.92928 1.90239 0.00088 -3.14074 -3.14077 -1.05485 1.05666 -0.00189 -3.14062 -3.13016 0.01430 0.00151 -3.13811 3.12895 -0.01067 0.03175 -3.10291 -3.09377 0.05475 1.79295 -2.36623 -0.33848 -1.23612 0.88789 2.91564 0.06399 -3.08516 3.09658 -0.05257 -0.00063 3.13986 3.13868 -0.00401 -0.00055 3.13892 -3.14015 -0.00067 3.13805 -0.00112 -3.13940 0.00216 -1.11153 3.07075 0.99226 3.04390 0.94299 -1.13549 1.03282 -1.06809 3.13660 -3.13993 -1.00169 1.01503 -1.02907 1.10917 3.12589 1.00378 -3.14117 -1.12445 0.00153 -3.13908 3.14068 0.00007 3.13853 -0.00493 0.00012 3.13984 1.04648 -3.13985 -1.04368 -1.08371 1.01315 3.10932 -3.11040 -1.01354 1.08262 -3.14069 0.00079 -0.00034 3.14113 -0.00003 3.14112 -3.13973 0.00143 0.00042 -3.14127 -3.14105 0.00044 -0.00025 3.14145 -3.14140 0.00030 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00003 -0.00001 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -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 -0.00001 0.00001 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00001 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 0.00001 -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 -0.00001 -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 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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2.10403 2.04669 1.93178 2.27289 2.07851 2.06798 1.98657 1.88311 1.90503 1.91355 1.91390 1.85703 1.96741 1.88107 1.87959 1.92151 1.92817 1.88336 1.86205 2.31613 2.10500 1.96508 1.90590 1.90782 1.92019 1.91122 1.85005 1.86698 2.28230 2.13390 1.87079 2.15726 2.25513 2.07358 2.20773 2.00186 2.04647 2.10643 2.13029 2.04410 2.11448 2.12460 1.94055 1.94392 1.93902 1.87993 1.87725 1.88021 2.12688 2.07240 2.08390 2.11002 2.08377 2.08940 2.13084 1.91914 2.23321 1.83848 1.93205 1.93201 1.92934 1.92931 1.90236 0.00099 -3.14065 3.14139 -1.05592 1.05557 -0.00188 -3.14069 -3.13024 0.01414 0.00153 -3.13811 3.12906 -0.01059 0.03160 -3.10308 -3.09402 0.05449 1.79282 -2.36634 -0.33857 -1.23641 0.88762 2.91539 0.06397 -3.08517 3.09671 -0.05243 -0.00059 3.13994 3.13881 -0.00385 -0.00058 3.13892 -3.14026 -0.00076 3.13796 -0.00123 -3.13946 0.00209 -1.11126 3.07096 0.99252 3.04416 0.94319 -1.13525 1.03308 -1.06789 3.13685 -3.13998 -1.00170 1.01501 -1.02915 1.10913 3.12585 1.00373 -3.14118 -1.12446 0.00150 -3.13914 3.14072 0.00008 3.13860 -0.00484 0.00011 3.13985 1.04602 -3.14032 -1.04415 -1.08420 1.01265 3.10882 -3.11090 -1.01405 1.08212 -3.14073 0.00074 -0.00033 3.14113 -0.00002 3.14113 -3.13974 0.00142 0.00041 -3.14128 -3.14105 0.00044 -0.00025 3.14145 -3.14140 0.00029 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000004 0.002641 0.000425 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.855828e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1686.3557095183 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 -0.0362530385 0.000000 6.275854 0.000000 6.326065 2.255989 0.000000 2.299262 4.608629 4.149850 0.000000 2.286524 4.341892 5.041397 2.353044 0.000000 4.490732 4.156866 2.658735 2.215155 4.186795 0.000000 4.218939 2.224769 2.335154 2.384824 2.707368 2.412358 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8.004737 5.855196 4.482571 7.422258 6.096134 2.547846 3.928999 6.781973 1.530954 7.687499 6.347666 4.928429 7.182873 8.836114 0.000000 4.263001 8.026114 6.769528 3.762245 5.841567 4.111419 5.887696 7.736928 6.937737 2.380372 7.197463 2.745432 4.592321 4.538298 1.396608 2.429923 8.389805 0.000000 5.256649 7.858835 6.272516 4.158669 6.454047 3.721242 5.889681 8.482917 7.705828 2.772572 8.000654 2.373549 4.585935 5.255301 2.443269 1.394530 9.135549 1.398789 0.000000 5.579188 1.348181 1.229268 3.615502 4.007736 2.827294 1.368443 5.684090 5.218262 4.561538 6.157621 4.182784 2.303483 4.382449 5.946592 5.334940 7.035296 6.791462 6.544016 0.000000 7.691263 1.436604 2.635255 5.917279 5.777452 5.092547 3.550002 6.892254 6.667143 6.918786 7.592547 6.476749 4.653109 6.475254 8.302419 7.524619 8.190474 9.134227 8.803592 2.357556 0.000000 4.521297 6.418342 7.811245 5.586975 3.410088 7.406087 5.619770 1.097111 2.142508 6.778907 2.163126 7.798038 6.096700 4.333692 7.271614 9.103778 2.784263 8.647714 9.465126 6.644889 7.677604 0.000000 4.441671 4.831513 6.276844 4.751621 2.738023 6.216253 4.248148 1.097299 2.158882 6.053090 2.163548 6.833124 4.920021 3.830887 6.828011 8.175874 2.773377 8.161447 8.753354 5.118401 6.054317 1.757128 0.000000 3.709330 5.177853 6.489066 4.367707 2.074073 6.109013 4.260507 2.168346 1.093795 5.652836 3.504553 6.587914 4.773895 3.216674 6.309974 7.931073 4.712251 7.690484 8.399662 5.321019 6.503223 2.435800 2.500904 0.000000 2.441932 6.241224 7.107448 3.960544 2.070902 6.064123 4.774062 2.171036 1.090927 4.988218 2.804177 6.179400 4.837525 2.529417 5.299364 7.417500 4.231454 6.687136 7.615816 6.053566 7.653889 2.511713 3.068409 1.766461 0.000000 3.237978 7.126724 7.861657 4.745364 3.420188 6.720684 5.678235 2.156337 2.789611 5.551202 1.095513 6.717820 5.634527 3.539149 5.698130 7.840962 2.166144 6.972291 7.931498 6.893462 8.483298 2.509224 3.064120 3.768772 2.580566 0.000000 3.111634 5.744479 6.341916 3.718135 2.744813 5.377944 4.325581 2.157363 2.796995 4.627771 1.094968 5.562268 4.330958 2.891304 5.108118 6.734500 2.159219 6.347983 7.057803 5.440069 7.054582 3.064245 2.516856 3.808091 3.115633 1.749397 0.000000 3.160391 3.320037 4.172287 2.452855 1.022792 3.787655 1.861535 2.928128 2.166646 3.868471 3.621668 4.490114 2.429612 2.026952 4.910848 5.876623 4.847517 6.188002 6.594002 3.067609 4.755097 3.873573 2.775089 2.460638 2.996909 4.181365 3.189160 0.000000 2.294148 7.511575 6.860432 2.903963 4.305103 4.394662 5.288656 5.957260 5.127471 2.151462 5.454885 3.407197 4.197835 2.971595 1.077927 3.929986 6.762430 2.170373 3.427117 6.490337 8.815000 6.758483 6.566096 5.936513 4.698585 5.067161 4.793865 4.933605 0.000000 6.243901 6.820531 4.851300 4.414805 6.726629 2.857766 5.269051 8.861716 8.142349 3.425958 8.557647 2.157029 4.144899 5.812137 3.935072 1.083039 9.606112 3.419893 2.169399 5.475160 7.485356 9.919256 8.867852 8.706026 8.331331 8.756303 7.539067 6.529691 5.012955 0.000000 5.644109 7.730930 8.890601 6.700066 5.087850 8.369280 6.915182 2.814581 4.247707 7.664552 2.180359 8.636209 7.233552 5.636696 8.009606 9.806913 1.094844 9.250670 10.068060 7.860091 8.889753 2.604487 3.130965 4.889525 4.457540 2.532864 3.077004 5.507171 7.495978 10.605052 0.000000 5.296492 7.696081 8.449215 6.160703 5.139290 7.667628 6.638226 3.500866 4.742474 6.901001 2.181676 7.795803 6.724283 5.340594 7.168463 8.832046 1.093380 8.271568 9.030306 7.580769 8.851734 3.788209 3.779658 5.625296 4.914785 2.509544 2.501611 5.543899 6.744014 9.605999 1.767078 0.000000 5.565081 6.460639 7.560696 6.002332 4.649425 7.317555 5.838027 2.812022 4.246400 7.011282 2.179284 7.755835 6.254875 5.243220 7.590399 8.931769 1.094865 8.778611 9.381995 6.603558 7.519985 3.145638 2.589800 4.913856 4.784030 3.081395 2.523273 4.783347 7.305597 9.608276 1.766541 1.767269 0.000000 4.769647 9.065104 7.851789 4.683615 6.598873 5.193251 6.900195 8.354731 7.567887 3.362944 7.729595 3.828850 5.620698 5.263129 2.140014 3.404013 8.898457 1.083489 2.149070 7.849705 10.198520 9.201439 8.876855 8.348133 7.185042 7.370041 6.948367 7.050731 2.489980 4.308152 9.709895 8.704149 9.384404 0.000000 6.278901 8.800497 7.084223 5.240296 7.536923 4.643648 6.901179 9.545459 8.779891 3.855870 9.014254 3.360765 5.609723 6.330164 3.416145 2.145123 10.109954 2.152418 1.083452 7.467579 9.669653 10.523840 9.819627 9.475638 8.662183 8.917237 8.065058 7.670653 4.313969 2.495930 11.050291 9.944768 10.361766 2.467703 0.000000 8.197853 2.018665 3.694132 6.624671 6.123268 6.044991 4.242586 6.923964 6.807706 7.734118 7.756721 7.413464 5.454413 6.992669 9.098495 8.519758 8.251496 10.013120 9.766216 3.233586 1.088213 7.590064 6.006332 6.523634 7.843050 8.688636 7.353344 5.113852 9.525864 8.530856 8.847388 8.993387 7.522911 11.062058 10.663161 0.000000 8.055496 2.089055 2.629683 6.187446 6.267588 5.148307 3.913834 7.297456 7.215139 7.080705 7.813318 6.520293 4.882413 6.856831 8.462278 7.473379 8.286858 9.207224 8.783428 2.661604 1.091636 8.134449 6.432729 7.185174 8.198970 8.741134 7.192032 5.264649 9.038120 7.345599 9.055055 8.847465 7.551376 10.277885 9.599024 1.791552 0.000000 8.071082 2.088989 2.631614 6.189228 6.256679 5.150557 3.913691 7.633760 7.223653 7.084194 8.371943 6.523757 4.883497 6.861695 8.466200 7.477205 9.085842 9.211532 8.787720 2.662254 1.091643 8.424361 6.871254 7.001009 8.152734 9.198369 7.805977 5.252099 9.042293 7.349149 9.790304 9.745474 8.476934 10.282470 9.603520 1.791503 1.777430 0.000000 5.465015 3.909475 1.984922 3.169793 4.920851 1.015187 2.684479 7.003706 6.367986 3.241259 7.049418 2.186977 2.053531 4.537572 4.524189 2.963850 8.052301 4.921038 4.306479 2.573244 4.592448 8.064463 6.739452 6.746006 6.887708 7.539512 6.100032 4.359063 5.392205 2.922536 9.011931 8.317296 7.829035 6.002090 5.099362 5.620353 4.547153 4.549584 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2977046 0.2474002 0.1487984 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.39D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.398792292899 -989.398792293 1 9.853578000125e+02 -5.680212012378e+03 2.019135963593e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12071 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 74.02% of shell-pairs survive, threshold= 0.20 IRatSp=74. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 3.78D-14 1.00D-09 XBig12= 2.57D+02 8.23D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 6.92D+01 1.68D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 6.32D-01 8.01D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 2.89D-03 4.21D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 6.51D-06 2.22D-04. 102 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 1.05D-08 6.87D-06. 37 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 1.26D-11 5.65D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 1.58D-14 2.50D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 727 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 214.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.807 -33.876 247.505 17.458 6.443 137.951 357.180 -44.048 369.042 36.565 18.223 205.430 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27169.800S Wed Mar 16 07:18:29 2022 -19.16873 -19.11168 -19.10071 -14.39802 -14.38414 -14.33842 -14.31445 -10.32644 -10.31961 -10.31906 -10.23792 -10.23623 -10.22645 -10.20849 -10.19619 -10.18940 -10.18882 -10.18545 -10.17063 -10.16367 -10.15740 -1.11769 -1.08476 -1.05210 -1.02239 -0.95011 -0.93414 -0.92407 -0.86613 -0.79908 -0.77093 -0.76723 -0.74077 -0.73073 -0.69721 -0.65918 -0.64919 -0.63428 -0.59887 -0.59497 -0.58660 -0.55624 -0.55030 -0.54775 -0.52665 -0.50973 -0.49200 -0.48679 -0.48273 -0.47040 -0.46360 -0.45907 -0.45597 -0.44957 -0.43979 -0.43782 -0.42295 -0.42229 -0.41410 -0.39055 -0.38812 -0.37555 -0.37462 -0.37146 -0.36927 -0.35240 -0.34189 -0.33506 -0.33232 -0.32963 -0.31233 -0.30802 -0.29027 -0.27957 -0.26927 -0.25593 -0.23389 -0.04682 -0.02427 -0.00772 -0.00363 0.00523 0.01059 0.01609 0.01768 0.02208 0.02679 0.03691 0.03821 0.04283 0.04368 0.04648 0.05123 0.05227 0.05791 0.06151 0.06277 0.06822 0.07359 0.07557 0.07782 0.08052 0.08418 0.08703 0.09410 0.09957 0.10032 0.10855 0.11210 0.11648 0.12079 0.12396 0.12726 0.12830 0.13254 0.13910 0.14125 0.14461 0.14559 0.14961 0.15120 0.15388 0.15649 0.15938 0.16420 0.16605 0.17189 0.17285 0.17490 0.17727 0.18294 0.18471 0.18792 0.18982 0.19319 0.19482 0.19779 0.19924 0.20087 0.20561 0.20965 0.21131 0.21475 0.21865 0.21985 0.22343 0.22608 0.22926 0.23202 0.23412 0.24062 0.24375 0.24477 0.24543 0.25248 0.25546 0.26034 0.26274 0.26522 0.26695 0.27111 0.27432 0.27807 0.28226 0.28472 0.28678 0.29075 0.29756 0.30224 0.30774 0.30965 0.31142 0.31663 0.31704 0.32197 0.32371 0.33076 0.33360 0.34128 0.34484 0.34975 0.35111 0.35447 0.35986 0.36467 0.38027 0.38600 0.38933 0.39684 0.40348 0.40873 0.41840 0.42382 0.42797 0.43635 0.43916 0.44609 0.45060 0.45912 0.46986 0.47047 0.47315 0.48912 0.49288 0.50511 0.51240 0.51695 0.52184 0.52551 0.53129 0.53541 0.54209 0.54957 0.55521 0.56083 0.56847 0.57479 0.57649 0.57805 0.58878 0.59999 0.60344 0.60597 0.61425 0.61819 0.62643 0.63512 0.63988 0.64296 0.64385 0.65573 0.65945 0.66840 0.67072 0.67857 0.68661 0.68787 0.69619 0.69824 0.70467 0.71116 0.71389 0.71943 0.72422 0.73019 0.73430 0.73757 0.74258 0.74669 0.75298 0.75740 0.77277 0.77555 0.77922 0.78142 0.80240 0.81013 0.81590 0.83321 0.84360 0.85115 0.85683 0.86870 0.87774 0.88635 0.90204 0.90935 0.91680 0.92205 0.92402 0.94259 0.95084 0.96254 0.96739 0.97898 0.98226 0.99056 0.99916 1.00729 1.01329 1.01977 1.02301 1.02910 1.03405 1.04616 1.06252 1.06724 1.07152 1.08132 1.09012 1.09457 1.10606 1.11950 1.12261 1.12741 1.14193 1.14905 1.15348 1.16472 1.18002 1.18966 1.19223 1.19576 1.22050 1.23510 1.24095 1.25520 1.27734 1.29134 1.29880 1.31097 1.32224 1.33235 1.34847 1.35839 1.36586 1.38016 1.38915 1.39876 1.41302 1.42756 1.43391 1.45520 1.46453 1.46790 1.49455 1.50882 1.51386 1.52139 1.52870 1.54043 1.54370 1.54494 1.54738 1.55579 1.55798 1.56363 1.56731 1.57144 1.58987 1.60005 1.60301 1.61051 1.62268 1.62752 1.63777 1.64728 1.64860 1.65767 1.67492 1.68316 1.68640 1.68879 1.69203 1.70301 1.71779 1.72454 1.73579 1.73944 1.74336 1.74553 1.75015 1.75811 1.78842 1.79916 1.81297 1.82022 1.83525 1.84691 1.86490 1.86678 1.87110 1.87443 1.88492 1.89058 1.89503 1.90981 1.91274 1.92557 1.93983 1.94535 1.95243 1.97490 1.98387 2.00282 2.00859 2.02633 2.04104 2.05590 2.05944 2.08024 2.10011 2.10464 2.11354 2.13332 2.14018 2.14300 2.17189 2.17973 2.19715 2.20272 2.20545 2.21104 2.22682 2.25056 2.27359 2.28931 2.30407 2.31171 2.32732 2.33793 2.35094 2.38443 2.38955 2.41203 2.41890 2.42755 2.43216 2.43458 2.45993 2.47215 2.48236 2.49166 2.51255 2.51792 2.52710 2.53806 2.54050 2.54430 2.54997 2.56453 2.58065 2.59265 2.60509 2.61816 2.62298 2.63309 2.64736 2.65181 2.67058 2.67236 2.69217 2.70522 2.70808 2.71498 2.72076 2.72762 2.73247 2.74657 2.75238 2.76115 2.77053 2.78286 2.78768 2.80464 2.81281 2.81560 2.82047 2.82571 2.84066 2.84378 2.86415 2.86960 2.87686 2.88936 2.90155 2.90898 2.92004 2.92375 2.94275 2.95723 2.96049 2.96744 2.98441 3.00139 3.01002 3.03445 3.04347 3.05433 3.07074 3.08262 3.11969 3.14193 3.20408 3.21716 3.24968 3.26117 3.31002 3.32178 3.35803 3.36379 3.37237 3.39869 3.41454 3.43886 3.46509 3.49330 3.52645 3.54741 3.56862 3.61597 3.63817 3.65102 3.66860 3.71373 3.75024 3.76959 3.78546 3.81013 3.81998 3.82458 3.84090 3.86250 3.87419 3.89762 3.90004 3.92300 3.93798 3.96569 3.97093 4.03056 4.05031 4.06324 4.09813 4.11974 4.12853 4.21487 4.21936 4.34872 4.46724 4.70338 4.78093 4.83672 4.89078 4.95175 4.97849 5.04492 5.09289 5.10253 5.18190 5.27580 5.33984 5.35237 5.44351 5.71391 5.84049 5.89699 23.61686 23.82287 23.85613 23.87604 23.88540 23.90971 23.91290 23.93165 23.94578 23.96190 23.97956 24.05767 24.09300 24.18146 35.52161 35.64497 35.69814 35.72982 49.92595 50.01134 50.06742 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 -0.323885 -0.083263 -0.319235 -0.167346 -0.227105 -0.288451 -0.590785 -0.165642 -0.123024 1.042048 -0.104165 0.346753 0.430703 -0.175800 -0.541962 -0.673668 -0.581830 -0.451013 -0.177813 0.129368 -0.083114 0.140003 0.146085 0.153294 0.175277 0.152779 0.148488 0.407386 0.170804 0.120618 0.132404 0.138764 0.132797 0.132187 0.131033 0.155963 0.156727 0.156693 0.377925 -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 -0.323885 -0.083263 -0.319235 -0.167346 0.180281 0.089474 -0.590785 0.120447 0.205547 1.042048 0.197101 0.346753 0.430703 -0.175800 -0.371158 -0.553050 -0.177865 -0.318826 -0.046780 0.129368 0.386269 -0.00000 1.33784425e-01 5.65057031e-01 1.85175828e-01 2.58807008e+02 -3.38762871e+01 2.47505348e+02 1.74575377e+01 6.44331801e+00 1.37950942e+02 -1.8226 -1.0718 -0.0009 -0.0004 0.0002 2.9264 14.0419 28.6894 52.0748 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 14.0118 28.6859 52.0745 62.3112 74.2858 79.2795 92.0925 92.8509 127.5466 133.1190 158.6702 173.1690 219.2028 240.3019 252.4828 259.0520 270.3365 291.9933 314.1545 346.7758 351.7645 389.7908 408.1163 416.3513 432.1994 529.9606 556.2505 574.7328 634.0539 652.7452 667.9355 707.9109 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(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) 0 1-A -989.3987923 5.491E-9 9.042E-6 0.3181938 0.338132 -989.0606603 -989.0597161 -989.1314845 8.2776047,-3.2100873,-5.0675174,-0.7128394,3.2736995,0.1276244 C01 [X(C14H18N4O3)] 0.050706 0.5929299 -0.1316845 -0.8707867 -0.0813795 -0.0264757 -0.2257489 -1.2009961 0.0708327 -0.050866 0.0853419 -0.3810803 -1.6769669 -0.9760573 -0.1695329 -0.6478293 -1.0880558 -0.037059 -0.1994548 -0.0901698 -0.3250637 -0.7931781 0.2360301 -0.125461 -0.1351938 -1.3605537 0.0957084 -0.071558 0.2130737 -0.4051583 -1.1249227 0.3036169 -0.2077422 0.1407946 -1.5271457 0.1704237 -0.2421754 0.2823694 -0.158661 -1.3560619 0.2877482 -0.0845468 0.2032036 -0.7184512 0.0251537 -0.2456668 0.039107 -0.4552509 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AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/gas #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read ou 1/29=2,38=1,172=1/1 2/12=2,40=1/2 3/5=4,6=6,7=111,11=2,14=-4,25=1,30=1,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benomyl CONF31 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1686.3557095183 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 -0.0362530385 0.000000 6.275854 0.000000 6.326065 2.255989 0.000000 2.299262 4.608629 4.149850 0.000000 2.286524 4.341892 5.041397 2.353044 0.000000 4.490732 4.156866 2.658735 2.215155 4.186795 0.000000 4.218939 2.224769 2.335154 2.384824 2.707368 2.412358 0.000000 3.755989 5.582083 6.818361 4.577653 2.492550 6.345635 4.619072 0.000000 2.850583 5.274014 6.337633 3.732997 1.459666 5.644296 4.019671 1.533789 0.000000 2.818346 5.724284 4.772957 1.415812 3.682115 2.244196 3.539514 5.789924 4.964742 0.000000 3.547130 6.284520 7.156542 4.541123 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7.467579 9.669653 10.523840 9.819627 9.475638 8.662183 8.917237 8.065058 7.670653 4.313969 2.495930 11.050291 9.944768 10.361766 2.467703 0.000000 8.197853 2.018665 3.694132 6.624671 6.123268 6.044991 4.242586 6.923964 6.807706 7.734118 7.756721 7.413464 5.454413 6.992669 9.098495 8.519758 8.251496 10.013120 9.766216 3.233586 1.088213 7.590064 6.006332 6.523634 7.843050 8.688636 7.353344 5.113852 9.525864 8.530856 8.847388 8.993387 7.522911 11.062058 10.663161 0.000000 8.055496 2.089055 2.629683 6.187446 6.267588 5.148307 3.913834 7.297456 7.215139 7.080705 7.813318 6.520293 4.882413 6.856831 8.462278 7.473379 8.286858 9.207224 8.783428 2.661604 1.091636 8.134449 6.432729 7.185174 8.198970 8.741134 7.192032 5.264649 9.038120 7.345599 9.055055 8.847465 7.551376 10.277885 9.599024 1.791552 0.000000 8.071082 2.088989 2.631614 6.189228 6.256679 5.150557 3.913691 7.633760 7.223653 7.084194 8.371943 6.523757 4.883497 6.861695 8.466200 7.477205 9.085842 9.211532 8.787720 2.662254 1.091643 8.424361 6.871254 7.001009 8.152734 9.198369 7.805977 5.252099 9.042293 7.349149 9.790304 9.745474 8.476934 10.282470 9.603520 1.791503 1.777430 0.000000 5.465015 3.909475 1.984922 3.169793 4.920851 1.015187 2.684479 7.003706 6.367986 3.241259 7.049418 2.186977 2.053531 4.537572 4.524189 2.963850 8.052301 4.921038 4.306479 2.573244 4.592448 8.064463 6.739452 6.746006 6.887708 7.539512 6.100032 4.359063 5.392205 2.922536 9.011931 8.317296 7.829035 6.002090 5.099362 5.620353 4.547153 4.549584 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2977046 0.2474002 0.1487984 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.39D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.398792292959 -989.398792292900 0.000000000059 -989.398792293 2 9.853577991546e+02 -5.680212002130e+03 2.019135954202e+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 -0.323885 -0.083263 -0.319235 -0.167346 -0.227105 -0.288451 -0.590785 -0.165642 -0.123024 1.042049 -0.104166 0.346753 0.430703 -0.175800 -0.541962 -0.673668 -0.581830 -0.451013 -0.177814 0.129368 -0.083114 0.140003 0.146085 0.153294 0.175277 0.152779 0.148488 0.407386 0.170804 0.120618 0.132404 0.138764 0.132797 0.132187 0.131033 0.155963 0.156727 0.156693 0.377925 -0.00000 0.3400 1.4362 0.4707 1.5492 -109.8759 -123.1950 -127.0500 -4.1223 3.8971 -1.2181 10.1644 -3.1547 -7.0097 -4.1223 3.8971 -1.2181 28.9677 82.3406 -8.0856 -21.5934 -4.5840 2.7092 -13.8352 16.3194 1.1564 -4.4783 -5044.5714 -3700.7638 -640.1797 -20.6041 157.3750 -249.5011 -14.0828 13.6352 18.8956 -1466.2275 -1034.0758 -796.0058 28.5243 -12.1429 17.4855 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR PAULAPLA 16-Mar-2022 0 Wavefunction benomyl CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.3987923 RMSD=7.505e-09 Dipole=0.0507085,0.5929291,-0.1316833 Quadrupole=8.2775908,-3.210088,-5.0675028,-0.7128418,3.2736957,0.127624 PG=C01 [X(C14H18N4O3)] 0 -0.3418309237 -2.5477690832 0.6989382963 0 2.4679812655 3.0597682583 0.4825416131 0 0.3756183083 3.6891448386 -0.0790516027 0 -0.6792452378 -0.3034567166 0.3303985423 0 1.4297266359 -1.1278539648 0.970261039 0 -1.4170126319 1.7272428851 -0.1583442474 0 0.9155051486 1.4683509711 0.4000546303 0 3.3644856239 -2.436581966 0.1003501401 0 2.4216695811 -2.153911807 1.2766601229 0 -2.0602379085 -0.4137700495 0.0384852622 0 2.660279847 -3.0105578049 -1.1328070377 0 -2.5118820451 0.8787642075 -0.2672396435 0 -0.305727554 1.0329955455 0.1999861288 0 0.1548782424 -1.43706683 0.6822874036 0 -2.9366524171 -1.4942037446 0.01616381 0 -3.8324406039 1.1421155278 -0.601690369 0 3.6269437396 -3.2840180871 -2.2880566671 0 -4.2665224252 -1.2321148 -0.3203907461 0 -4.7105779117 0.0590290178 -0.6243212279 0 1.1670293386 2.8037407475 0.2384820302 0 2.867247459 4.4332363237 0.3483622007 0 4.1335466905 -3.1385917563 0.4458645968 0 3.8887697159 -1.5116318799 -0.1710507866 0 2.9947593319 -1.8156606161 2.1447283171 0 1.8845811311 -3.05973972 1.561498226 0 2.1392950613 -3.9328879027 -0.8534664464 0 1.8833789116 -2.313362928 -1.4634128965 0 1.7080693122 -0.1485907215 0.8719174691 0 -2.5906891966 -2.4881316753 0.2492787309 0 -4.1617570594 2.1473437904 -0.8341559851 0 4.3985403418 -4.0038962061 -1.9963435523 0 3.1038437279 -3.6911388589 -3.1575958929 0 4.1337937502 -2.3662255491 -2.6034772788 0 -4.9696541176 -2.0560802552 -0.3455825647 0 -5.7503525711 0.2228095871 -0.8810557531 0 3.9307599966 4.4476043309 0.5784549401 0 2.6904391461 4.7888915696 -0.6684554567 0 2.3156767456 5.0653078811 1.0468884577 0 -1.3472231614 2.7294570704 -0.3042889475 Gaussian 16 16-Mar-2022 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 111 C1[X(C14H18N4O3)] RB3LYP TD-FC 6-311+G(d,p) SP #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=checkguess=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 CONF31 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1686.3557095183 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 -0.0362530385 0.000000 6.275854 0.000000 6.326065 2.255989 0.000000 2.299262 4.608629 4.149850 0.000000 2.286524 4.341892 5.041397 2.353044 0.000000 4.490732 4.156866 2.658735 2.215155 4.186795 0.000000 4.218939 2.224769 2.335154 2.384824 2.707368 2.412358 0.000000 3.755989 5.582083 6.818361 4.577653 2.492550 6.345635 4.619072 0.000000 2.850583 5.274014 6.337633 3.732997 1.459666 5.644296 4.019671 1.533789 0.000000 2.818346 5.724284 4.772957 1.415812 3.682115 2.244196 3.539514 5.789924 4.964742 0.000000 3.547130 6.284520 7.156542 4.541123 3.079242 6.326187 5.045248 1.531676 2.568328 5.513485 0.000000 4.169383 5.487986 4.033771 2.261277 4.592843 1.389429 3.541169 6.757095 5.993387 1.402888 6.528958 0.000000 3.615540 3.446898 2.756306 1.393782 2.876525 1.358431 1.311858 5.051570 4.330624 2.279807 5.188821 2.260355 0.000000 1.216822 5.060817 5.187139 1.450745 1.343049 3.631853 3.016564 3.411636 2.450610 2.523560 3.470948 3.657360 2.558511 0.000000 2.882582 7.082813 6.152016 2.571480 4.484393 3.566157 4.874753 6.371774 5.543977 1.391380 5.911439 2.427287 3.652710 3.162997 0.000000 5.243209 6.674449 4.946541 3.591812 5.942575 2.524524 4.863426 8.068190 7.314772 2.443626 7.725426 1.387475 3.618328 4.919298 2.852080 0.000000 5.021491 7.018763 8.004737 5.855196 4.482571 7.422258 6.096134 2.547846 3.928999 6.781973 1.530954 7.687499 6.347666 4.928429 7.182873 8.836114 0.000000 4.263001 8.026114 6.769528 3.762245 5.841567 4.111419 5.887696 7.736928 6.937737 2.380372 7.197463 2.745432 4.592321 4.538298 1.396608 2.429923 8.389805 0.000000 5.256649 7.858835 6.272516 4.158669 6.454047 3.721242 5.889681 8.482917 7.705828 2.772572 8.000654 2.373549 4.585935 5.255301 2.443269 1.394530 9.135549 1.398789 0.000000 5.579188 1.348181 1.229268 3.615502 4.007736 2.827294 1.368443 5.684090 5.218262 4.561538 6.157621 4.182784 2.303483 4.382449 5.946592 5.334940 7.035296 6.791462 6.544016 0.000000 7.691263 1.436604 2.635255 5.917279 5.777452 5.092547 3.550002 6.892254 6.667143 6.918786 7.592547 6.476749 4.653109 6.475254 8.302419 7.524619 8.190474 9.134227 8.803592 2.357556 0.000000 4.521297 6.418342 7.811245 5.586975 3.410088 7.406087 5.619770 1.097111 2.142508 6.778907 2.163126 7.798038 6.096700 4.333692 7.271614 9.103778 2.784263 8.647714 9.465126 6.644889 7.677604 0.000000 4.441671 4.831513 6.276844 4.751621 2.738023 6.216253 4.248148 1.097299 2.158882 6.053090 2.163548 6.833124 4.920021 3.830887 6.828011 8.175874 2.773377 8.161447 8.753354 5.118401 6.054317 1.757128 0.000000 3.709330 5.177853 6.489066 4.367707 2.074073 6.109013 4.260507 2.168346 1.093795 5.652836 3.504553 6.587914 4.773895 3.216674 6.309974 7.931073 4.712251 7.690484 8.399662 5.321019 6.503223 2.435800 2.500904 0.000000 2.441932 6.241224 7.107448 3.960544 2.070902 6.064123 4.774062 2.171036 1.090927 4.988218 2.804177 6.179400 4.837525 2.529417 5.299364 7.417500 4.231454 6.687136 7.615816 6.053566 7.653889 2.511713 3.068409 1.766461 0.000000 3.237978 7.126724 7.861657 4.745364 3.420188 6.720684 5.678235 2.156337 2.789611 5.551202 1.095513 6.717820 5.634527 3.539149 5.698130 7.840962 2.166144 6.972291 7.931498 6.893462 8.483298 2.509224 3.064120 3.768772 2.580566 0.000000 3.111634 5.744479 6.341916 3.718135 2.744813 5.377944 4.325581 2.157363 2.796995 4.627771 1.094968 5.562268 4.330958 2.891304 5.108118 6.734500 2.159219 6.347983 7.057803 5.440069 7.054582 3.064245 2.516856 3.808091 3.115633 1.749397 0.000000 3.160391 3.320037 4.172287 2.452855 1.022792 3.787655 1.861535 2.928128 2.166646 3.868471 3.621668 4.490114 2.429612 2.026952 4.910848 5.876623 4.847517 6.188002 6.594002 3.067609 4.755097 3.873573 2.775089 2.460638 2.996909 4.181365 3.189160 0.000000 2.294148 7.511575 6.860432 2.903963 4.305103 4.394662 5.288656 5.957260 5.127471 2.151462 5.454885 3.407197 4.197835 2.971595 1.077927 3.929986 6.762430 2.170373 3.427117 6.490337 8.815000 6.758483 6.566096 5.936513 4.698585 5.067161 4.793865 4.933605 0.000000 6.243901 6.820531 4.851300 4.414805 6.726629 2.857766 5.269051 8.861716 8.142349 3.425958 8.557647 2.157029 4.144899 5.812137 3.935072 1.083039 9.606112 3.419893 2.169399 5.475160 7.485356 9.919256 8.867852 8.706026 8.331331 8.756303 7.539067 6.529691 5.012955 0.000000 5.644109 7.730930 8.890601 6.700066 5.087850 8.369280 6.915182 2.814581 4.247707 7.664552 2.180359 8.636209 7.233552 5.636696 8.009606 9.806913 1.094844 9.250670 10.068060 7.860091 8.889753 2.604487 3.130965 4.889525 4.457540 2.532864 3.077004 5.507171 7.495978 10.605052 0.000000 5.296492 7.696081 8.449215 6.160703 5.139290 7.667628 6.638226 3.500866 4.742474 6.901001 2.181676 7.795803 6.724283 5.340594 7.168463 8.832046 1.093380 8.271568 9.030306 7.580769 8.851734 3.788209 3.779658 5.625296 4.914785 2.509544 2.501611 5.543899 6.744014 9.605999 1.767078 0.000000 5.565081 6.460639 7.560696 6.002332 4.649425 7.317555 5.838027 2.812022 4.246400 7.011282 2.179284 7.755835 6.254875 5.243220 7.590399 8.931769 1.094865 8.778611 9.381995 6.603558 7.519985 3.145638 2.589800 4.913856 4.784030 3.081395 2.523273 4.783347 7.305597 9.608276 1.766541 1.767269 0.000000 4.769647 9.065104 7.851789 4.683615 6.598873 5.193251 6.900195 8.354731 7.567887 3.362944 7.729595 3.828850 5.620698 5.263129 2.140014 3.404013 8.898457 1.083489 2.149070 7.849705 10.198520 9.201439 8.876855 8.348133 7.185042 7.370041 6.948367 7.050731 2.489980 4.308152 9.709895 8.704149 9.384404 0.000000 6.278901 8.800497 7.084223 5.240296 7.536923 4.643648 6.901179 9.545459 8.779891 3.855870 9.014254 3.360765 5.609723 6.330164 3.416145 2.145123 10.109954 2.152418 1.083452 7.467579 9.669653 10.523840 9.819627 9.475638 8.662183 8.917237 8.065058 7.670653 4.313969 2.495930 11.050291 9.944768 10.361766 2.467703 0.000000 8.197853 2.018665 3.694132 6.624671 6.123268 6.044991 4.242586 6.923964 6.807706 7.734118 7.756721 7.413464 5.454413 6.992669 9.098495 8.519758 8.251496 10.013120 9.766216 3.233586 1.088213 7.590064 6.006332 6.523634 7.843050 8.688636 7.353344 5.113852 9.525864 8.530856 8.847388 8.993387 7.522911 11.062058 10.663161 0.000000 8.055496 2.089055 2.629683 6.187446 6.267588 5.148307 3.913834 7.297456 7.215139 7.080705 7.813318 6.520293 4.882413 6.856831 8.462278 7.473379 8.286858 9.207224 8.783428 2.661604 1.091636 8.134449 6.432729 7.185174 8.198970 8.741134 7.192032 5.264649 9.038120 7.345599 9.055055 8.847465 7.551376 10.277885 9.599024 1.791552 0.000000 8.071082 2.088989 2.631614 6.189228 6.256679 5.150557 3.913691 7.633760 7.223653 7.084194 8.371943 6.523757 4.883497 6.861695 8.466200 7.477205 9.085842 9.211532 8.787720 2.662254 1.091643 8.424361 6.871254 7.001009 8.152734 9.198369 7.805977 5.252099 9.042293 7.349149 9.790304 9.745474 8.476934 10.282470 9.603520 1.791503 1.777430 0.000000 5.465015 3.909475 1.984922 3.169793 4.920851 1.015187 2.684479 7.003706 6.367986 3.241259 7.049418 2.186977 2.053531 4.537572 4.524189 2.963850 8.052301 4.921038 4.306479 2.573244 4.592448 8.064463 6.739452 6.746006 6.887708 7.539512 6.100032 4.359063 5.392205 2.922536 9.011931 8.317296 7.829035 6.002090 5.099362 5.620353 4.547153 4.549584 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2977046 0.2474002 0.1487984 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.45D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.39D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.398792292958 -989.398792292872 0.000000000086 -989.398792293 2 9.853577991546e+02 -5.680212002130e+03 2.019135954202e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323910924 LenY= 11323561052 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. 1 Singlet-A 4.5713 271.22 0.3718 0.000 76 79 -0.13823 77 78 0.67547 -989.230800999 2 Singlet-A 4.9461 250.67 0.0300 0.000 76 78 0.42227 77 78 -0.11518 77 79 0.53126 3 Singlet-A 5.1109 242.59 0.0041 0.000 74 78 0.65781 74 80 -0.14642 4 Singlet-A 5.1741 239.62 0.1017 0.000 74 78 0.15143 75 78 -0.17956 76 78 0.48890 76 80 -0.15779 77 79 -0.31466 77 80 -0.26065 5 Singlet-A 5.4451 227.70 0.0416 0.000 75 78 0.61653 76 80 -0.10136 77 80 -0.29998 6 Singlet-A 5.5283 224.27 0.0001 0.000 77 81 0.68858 7 Singlet-A 5.6023 221.31 0.2609 0.000 75 78 0.18615 76 78 0.16084 76 79 -0.40953 77 79 -0.25145 77 80 0.41965 8 Singlet-A 5.6929 217.79 0.0001 0.000 73 78 0.63840 73 79 -0.24836 73 90 0.10695 9 Singlet-A 5.8724 211.13 0.0074 0.000 77 82 0.66899 77 83 0.10276 77 84 -0.13103 77 85 -0.11705 10 Singlet-A 5.9934 206.87 0.1742 0.000 72 78 0.10725 75 78 0.13633 75 79 -0.34836 76 78 0.11589 76 79 0.47428 77 80 0.27011 PT12538.200S Wed Mar 16 07:45:21 2022 -19.16873 -19.11168 -19.10071 -14.39802 -14.38414 -14.33842 -14.31445 -10.32644 -10.31961 -10.31906 -10.23791 -10.23623 -10.22645 -10.20849 -10.19619 -10.18941 -10.18882 -10.18545 -10.17063 -10.16367 -10.15740 -1.11769 -1.08476 -1.05210 -1.02239 -0.95011 -0.93414 -0.92407 -0.86613 -0.79908 -0.77093 -0.76723 -0.74077 -0.73073 -0.69721 -0.65918 -0.64919 -0.63428 -0.59887 -0.59497 -0.58660 -0.55624 -0.55030 -0.54775 -0.52665 -0.50973 -0.49200 -0.48679 -0.48273 -0.47040 -0.46360 -0.45907 -0.45597 -0.44957 -0.43979 -0.43782 -0.42295 -0.42229 -0.41410 -0.39055 -0.38812 -0.37555 -0.37462 -0.37146 -0.36927 -0.35240 -0.34189 -0.33506 -0.33232 -0.32963 -0.31233 -0.30802 -0.29027 -0.27957 -0.26927 -0.25593 -0.23389 -0.04682 -0.02427 -0.00772 -0.00363 0.00523 0.01059 0.01609 0.01768 0.02208 0.02679 0.03691 0.03821 0.04283 0.04368 0.04648 0.05123 0.05227 0.05791 0.06151 0.06277 0.06822 0.07359 0.07557 0.07782 0.08052 0.08418 0.08703 0.09410 0.09957 0.10033 0.10855 0.11210 0.11648 0.12079 0.12396 0.12726 0.12830 0.13254 0.13910 0.14125 0.14461 0.14559 0.14961 0.15120 0.15388 0.15649 0.15938 0.16420 0.16605 0.17189 0.17285 0.17490 0.17727 0.18294 0.18471 0.18792 0.18982 0.19319 0.19482 0.19779 0.19924 0.20087 0.20561 0.20965 0.21131 0.21475 0.21865 0.21985 0.22343 0.22608 0.22926 0.23202 0.23412 0.24062 0.24375 0.24477 0.24543 0.25248 0.25546 0.26034 0.26274 0.26522 0.26695 0.27111 0.27432 0.27807 0.28226 0.28472 0.28678 0.29075 0.29756 0.30224 0.30774 0.30965 0.31142 0.31663 0.31704 0.32197 0.32371 0.33076 0.33360 0.34128 0.34484 0.34975 0.35111 0.35447 0.35986 0.36467 0.38027 0.38600 0.38933 0.39684 0.40348 0.40873 0.41840 0.42382 0.42797 0.43635 0.43916 0.44609 0.45060 0.45912 0.46986 0.47047 0.47315 0.48912 0.49288 0.50511 0.51240 0.51695 0.52184 0.52551 0.53129 0.53541 0.54209 0.54957 0.55521 0.56083 0.56847 0.57479 0.57649 0.57805 0.58878 0.59999 0.60344 0.60597 0.61425 0.61819 0.62643 0.63512 0.63988 0.64296 0.64385 0.65573 0.65945 0.66840 0.67072 0.67857 0.68661 0.68787 0.69619 0.69824 0.70467 0.71116 0.71389 0.71943 0.72422 0.73019 0.73430 0.73757 0.74258 0.74669 0.75298 0.75740 0.77277 0.77555 0.77922 0.78142 0.80240 0.81013 0.81590 0.83321 0.84360 0.85115 0.85683 0.86870 0.87774 0.88635 0.90204 0.90935 0.91680 0.92205 0.92402 0.94259 0.95084 0.96254 0.96739 0.97898 0.98226 0.99056 0.99916 1.00729 1.01329 1.01977 1.02301 1.02910 1.03405 1.04616 1.06252 1.06724 1.07152 1.08132 1.09012 1.09457 1.10606 1.11950 1.12261 1.12741 1.14193 1.14905 1.15348 1.16472 1.18002 1.18966 1.19223 1.19576 1.22050 1.23510 1.24095 1.25520 1.27734 1.29134 1.29880 1.31097 1.32224 1.33235 1.34847 1.35839 1.36586 1.38016 1.38915 1.39876 1.41302 1.42756 1.43391 1.45520 1.46453 1.46790 1.49455 1.50882 1.51386 1.52139 1.52870 1.54043 1.54370 1.54494 1.54738 1.55579 1.55798 1.56363 1.56731 1.57144 1.58987 1.60005 1.60301 1.61051 1.62268 1.62752 1.63777 1.64728 1.64860 1.65767 1.67492 1.68316 1.68640 1.68879 1.69203 1.70301 1.71779 1.72454 1.73579 1.73944 1.74336 1.74553 1.75015 1.75811 1.78842 1.79916 1.81297 1.82022 1.83525 1.84691 1.86490 1.86678 1.87110 1.87443 1.88492 1.89058 1.89503 1.90981 1.91274 1.92557 1.93983 1.94535 1.95243 1.97490 1.98387 2.00282 2.00859 2.02633 2.04104 2.05590 2.05944 2.08024 2.10011 2.10464 2.11354 2.13332 2.14018 2.14300 2.17189 2.17973 2.19715 2.20272 2.20545 2.21104 2.22682 2.25056 2.27359 2.28931 2.30407 2.31171 2.32732 2.33793 2.35094 2.38443 2.38955 2.41203 2.41890 2.42755 2.43216 2.43458 2.45993 2.47215 2.48236 2.49166 2.51255 2.51792 2.52710 2.53806 2.54050 2.54430 2.54997 2.56453 2.58065 2.59265 2.60509 2.61816 2.62298 2.63309 2.64736 2.65181 2.67058 2.67236 2.69217 2.70522 2.70808 2.71498 2.72076 2.72762 2.73247 2.74657 2.75238 2.76115 2.77053 2.78286 2.78768 2.80464 2.81281 2.81560 2.82047 2.82571 2.84066 2.84378 2.86415 2.86960 2.87686 2.88936 2.90155 2.90898 2.92004 2.92375 2.94275 2.95723 2.96049 2.96744 2.98441 3.00139 3.01002 3.03445 3.04347 3.05433 3.07074 3.08262 3.11969 3.14193 3.20408 3.21716 3.24968 3.26117 3.31002 3.32178 3.35803 3.36379 3.37237 3.39869 3.41454 3.43886 3.46509 3.49330 3.52645 3.54741 3.56862 3.61597 3.63817 3.65102 3.66860 3.71373 3.75024 3.76959 3.78546 3.81013 3.81998 3.82458 3.84090 3.86250 3.87419 3.89762 3.90004 3.92300 3.93798 3.96569 3.97093 4.03056 4.05031 4.06324 4.09813 4.11974 4.12853 4.21487 4.21936 4.34872 4.46724 4.70338 4.78093 4.83672 4.89078 4.95175 4.97849 5.04492 5.09289 5.10253 5.18190 5.27580 5.33984 5.35237 5.44351 5.71391 5.84049 5.89699 23.61686 23.82287 23.85613 23.87604 23.88540 23.90971 23.91290 23.93165 23.94578 23.96190 23.97956 24.05767 24.09300 24.18146 35.52161 35.64497 35.69814 35.72982 49.92595 50.01134 50.06742 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 -0.323885 -0.083263 -0.319235 -0.167346 -0.227105 -0.288451 -0.590785 -0.165642 -0.123024 1.042049 -0.104166 0.346753 0.430703 -0.175800 -0.541962 -0.673668 -0.581830 -0.451013 -0.177814 0.129368 -0.083114 0.140003 0.146085 0.153294 0.175277 0.152779 0.148488 0.407386 0.170804 0.120618 0.132404 0.138764 0.132797 0.132187 0.131033 0.155963 0.156727 0.156693 0.377925 -0.00000 0.3400 1.4362 0.4707 1.5492 -109.8759 -123.1950 -127.0500 -4.1223 3.8971 -1.2181 10.1644 -3.1547 -7.0097 -4.1223 3.8971 -1.2181 28.9677 82.3406 -8.0856 -21.5934 -4.5840 2.7092 -13.8352 16.3194 1.1564 -4.4783 -5044.5714 -3700.7638 -640.1797 -20.6041 157.3750 -249.5011 -14.0828 13.6352 18.8956 -1466.2275 -1034.0758 -796.0058 28.5243 -12.1429 17.4855 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR PAULAPLA 16-Mar-2022 0 Electronic spectrum benomyl CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.3987923 RMSD=7.505e-09 PG=C01 [X(C14H18N4O3)] 0 -0.3418309237 -2.5477690832 0.6989382963 0 2.4679812655 3.0597682583 0.4825416131 0 0.3756183083 3.6891448386 -0.0790516027 0 -0.6792452378 -0.3034567166 0.3303985423 0 1.4297266359 -1.1278539648 0.970261039 0 -1.4170126319 1.7272428851 -0.1583442474 0 0.9155051486 1.4683509711 0.4000546303 0 3.3644856239 -2.436581966 0.1003501401 0 2.4216695811 -2.153911807 1.2766601229 0 -2.0602379085 -0.4137700495 0.0384852622 0 2.660279847 -3.0105578049 -1.1328070377 0 -2.5118820451 0.8787642075 -0.2672396435 0 -0.305727554 1.0329955455 0.1999861288 0 0.1548782424 -1.43706683 0.6822874036 0 -2.9366524171 -1.4942037446 0.01616381 0 -3.8324406039 1.1421155278 -0.601690369 0 3.6269437396 -3.2840180871 -2.2880566671 0 -4.2665224252 -1.2321148 -0.3203907461 0 -4.7105779117 0.0590290178 -0.6243212279 0 1.1670293386 2.8037407475 0.2384820302 0 2.867247459 4.4332363237 0.3483622007 0 4.1335466905 -3.1385917563 0.4458645968 0 3.8887697159 -1.5116318799 -0.1710507866 0 2.9947593319 -1.8156606161 2.1447283171 0 1.8845811311 -3.05973972 1.561498226 0 2.1392950613 -3.9328879027 -0.8534664464 0 1.8833789116 -2.313362928 -1.4634128965 0 1.7080693122 -0.1485907215 0.8719174691 0 -2.5906891966 -2.4881316753 0.2492787309 0 -4.1617570594 2.1473437904 -0.8341559851 0 4.3985403418 -4.0038962061 -1.9963435523 0 3.1038437279 -3.6911388589 -3.1575958929 0 4.1337937502 -2.3662255491 -2.6034772788 0 -4.9696541176 -2.0560802552 -0.3455825647 0 -5.7503525711 0.2228095871 -0.8810557531 0 3.9307599966 4.4476043309 0.5784549401 0 2.6904391461 4.7888915696 -0.6684554567 0 2.3156767456 5.0653078811 1.0468884577 0 -1.3472231614 2.7294570704 -0.3042889475 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=checkguess=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 CONF31 gas Redundant internal coordinates found in file. (old form). 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 14 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 5.6000000 5.6000000 5.6000000 4.5500000 4.5500000 4.5500000 4.5500000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 (Enter /usr/local/gaussian/gaussian16/g16/l101.exe) 6-311+G(3df,2p) (5D, 7F) 0.10000e-02 0.10000e-05 F 1107 A 981 A 981 1416 1107 77 77 1686.3557095183 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 -0.0362530385 0.000000 6.275854 0.000000 6.326065 2.255989 0.000000 2.299262 4.608629 4.149850 0.000000 2.286524 4.341892 5.041397 2.353044 0.000000 4.490732 4.156866 2.658735 2.215155 4.186795 0.000000 4.218939 2.224769 2.335154 2.384824 2.707368 2.412358 0.000000 3.755989 5.582083 6.818361 4.577653 2.492550 6.345635 4.619072 0.000000 2.850583 5.274014 6.337633 3.732997 1.459666 5.644296 4.019671 1.533789 0.000000 2.818346 5.724284 4.772957 1.415812 3.682115 2.244196 3.539514 5.789924 4.964742 0.000000 3.547130 6.284520 7.156542 4.541123 3.079242 6.326187 5.045248 1.531676 2.568328 5.513485 0.000000 4.169383 5.487986 4.033771 2.261277 4.592843 1.389429 3.541169 6.757095 5.993387 1.402888 6.528958 0.000000 3.615540 3.446898 2.756306 1.393782 2.876525 1.358431 1.311858 5.051570 4.330624 2.279807 5.188821 2.260355 0.000000 1.216822 5.060817 5.187139 1.450745 1.343049 3.631853 3.016564 3.411636 2.450610 2.523560 3.470948 3.657360 2.558511 0.000000 2.882582 7.082813 6.152016 2.571480 4.484393 3.566157 4.874753 6.371774 5.543977 1.391380 5.911439 2.427287 3.652710 3.162997 0.000000 5.243209 6.674449 4.946541 3.591812 5.942575 2.524524 4.863426 8.068190 7.314772 2.443626 7.725426 1.387475 3.618328 4.919298 2.852080 0.000000 5.021491 7.018763 8.004737 5.855196 4.482571 7.422258 6.096134 2.547846 3.928999 6.781973 1.530954 7.687499 6.347666 4.928429 7.182873 8.836114 0.000000 4.263001 8.026114 6.769528 3.762245 5.841567 4.111419 5.887696 7.736928 6.937737 2.380372 7.197463 2.745432 4.592321 4.538298 1.396608 2.429923 8.389805 0.000000 5.256649 7.858835 6.272516 4.158669 6.454047 3.721242 5.889681 8.482917 7.705828 2.772572 8.000654 2.373549 4.585935 5.255301 2.443269 1.394530 9.135549 1.398789 0.000000 5.579188 1.348181 1.229268 3.615502 4.007736 2.827294 1.368443 5.684090 5.218262 4.561538 6.157621 4.182784 2.303483 4.382449 5.946592 5.334940 7.035296 6.791462 6.544016 0.000000 7.691263 1.436604 2.635255 5.917279 5.777452 5.092547 3.550002 6.892254 6.667143 6.918786 7.592547 6.476749 4.653109 6.475254 8.302419 7.524619 8.190474 9.134227 8.803592 2.357556 0.000000 4.521297 6.418342 7.811245 5.586975 3.410088 7.406087 5.619770 1.097111 2.142508 6.778907 2.163126 7.798038 6.096700 4.333692 7.271614 9.103778 2.784263 8.647714 9.465126 6.644889 7.677604 0.000000 4.441671 4.831513 6.276844 4.751621 2.738023 6.216253 4.248148 1.097299 2.158882 6.053090 2.163548 6.833124 4.920021 3.830887 6.828011 8.175874 2.773377 8.161447 8.753354 5.118401 6.054317 1.757128 0.000000 3.709330 5.177853 6.489066 4.367707 2.074073 6.109013 4.260507 2.168346 1.093795 5.652836 3.504553 6.587914 4.773895 3.216674 6.309974 7.931073 4.712251 7.690484 8.399662 5.321019 6.503223 2.435800 2.500904 0.000000 2.441932 6.241224 7.107448 3.960544 2.070902 6.064123 4.774062 2.171036 1.090927 4.988218 2.804177 6.179400 4.837525 2.529417 5.299364 7.417500 4.231454 6.687136 7.615816 6.053566 7.653889 2.511713 3.068409 1.766461 0.000000 3.237978 7.126724 7.861657 4.745364 3.420188 6.720684 5.678235 2.156337 2.789611 5.551202 1.095513 6.717820 5.634527 3.539149 5.698130 7.840962 2.166144 6.972291 7.931498 6.893462 8.483298 2.509224 3.064120 3.768772 2.580566 0.000000 3.111634 5.744479 6.341916 3.718135 2.744813 5.377944 4.325581 2.157363 2.796995 4.627771 1.094968 5.562268 4.330958 2.891304 5.108118 6.734500 2.159219 6.347983 7.057803 5.440069 7.054582 3.064245 2.516856 3.808091 3.115633 1.749397 0.000000 3.160391 3.320037 4.172287 2.452855 1.022792 3.787655 1.861535 2.928128 2.166646 3.868471 3.621668 4.490114 2.429612 2.026952 4.910848 5.876623 4.847517 6.188002 6.594002 3.067609 4.755097 3.873573 2.775089 2.460638 2.996909 4.181365 3.189160 0.000000 2.294148 7.511575 6.860432 2.903963 4.305103 4.394662 5.288656 5.957260 5.127471 2.151462 5.454885 3.407197 4.197835 2.971595 1.077927 3.929986 6.762430 2.170373 3.427117 6.490337 8.815000 6.758483 6.566096 5.936513 4.698585 5.067161 4.793865 4.933605 0.000000 6.243901 6.820531 4.851300 4.414805 6.726629 2.857766 5.269051 8.861716 8.142349 3.425958 8.557647 2.157029 4.144899 5.812137 3.935072 1.083039 9.606112 3.419893 2.169399 5.475160 7.485356 9.919256 8.867852 8.706026 8.331331 8.756303 7.539067 6.529691 5.012955 0.000000 5.644109 7.730930 8.890601 6.700066 5.087850 8.369280 6.915182 2.814581 4.247707 7.664552 2.180359 8.636209 7.233552 5.636696 8.009606 9.806913 1.094844 9.250670 10.068060 7.860091 8.889753 2.604487 3.130965 4.889525 4.457540 2.532864 3.077004 5.507171 7.495978 10.605052 0.000000 5.296492 7.696081 8.449215 6.160703 5.139290 7.667628 6.638226 3.500866 4.742474 6.901001 2.181676 7.795803 6.724283 5.340594 7.168463 8.832046 1.093380 8.271568 9.030306 7.580769 8.851734 3.788209 3.779658 5.625296 4.914785 2.509544 2.501611 5.543899 6.744014 9.605999 1.767078 0.000000 5.565081 6.460639 7.560696 6.002332 4.649425 7.317555 5.838027 2.812022 4.246400 7.011282 2.179284 7.755835 6.254875 5.243220 7.590399 8.931769 1.094865 8.778611 9.381995 6.603558 7.519985 3.145638 2.589800 4.913856 4.784030 3.081395 2.523273 4.783347 7.305597 9.608276 1.766541 1.767269 0.000000 4.769647 9.065104 7.851789 4.683615 6.598873 5.193251 6.900195 8.354731 7.567887 3.362944 7.729595 3.828850 5.620698 5.263129 2.140014 3.404013 8.898457 1.083489 2.149070 7.849705 10.198520 9.201439 8.876855 8.348133 7.185042 7.370041 6.948367 7.050731 2.489980 4.308152 9.709895 8.704149 9.384404 0.000000 6.278901 8.800497 7.084223 5.240296 7.536923 4.643648 6.901179 9.545459 8.779891 3.855870 9.014254 3.360765 5.609723 6.330164 3.416145 2.145123 10.109954 2.152418 1.083452 7.467579 9.669653 10.523840 9.819627 9.475638 8.662183 8.917237 8.065058 7.670653 4.313969 2.495930 11.050291 9.944768 10.361766 2.467703 0.000000 8.197853 2.018665 3.694132 6.624671 6.123268 6.044991 4.242586 6.923964 6.807706 7.734118 7.756721 7.413464 5.454413 6.992669 9.098495 8.519758 8.251496 10.013120 9.766216 3.233586 1.088213 7.590064 6.006332 6.523634 7.843050 8.688636 7.353344 5.113852 9.525864 8.530856 8.847388 8.993387 7.522911 11.062058 10.663161 0.000000 8.055496 2.089055 2.629683 6.187446 6.267588 5.148307 3.913834 7.297456 7.215139 7.080705 7.813318 6.520293 4.882413 6.856831 8.462278 7.473379 8.286858 9.207224 8.783428 2.661604 1.091636 8.134449 6.432729 7.185174 8.198970 8.741134 7.192032 5.264649 9.038120 7.345599 9.055055 8.847465 7.551376 10.277885 9.599024 1.791552 0.000000 8.071082 2.088989 2.631614 6.189228 6.256679 5.150557 3.913691 7.633760 7.223653 7.084194 8.371943 6.523757 4.883497 6.861695 8.466200 7.477205 9.085842 9.211532 8.787720 2.662254 1.091643 8.424361 6.871254 7.001009 8.152734 9.198369 7.805977 5.252099 9.042293 7.349149 9.790304 9.745474 8.476934 10.282470 9.603520 1.791503 1.777430 0.000000 5.465015 3.909475 1.984922 3.169793 4.920851 1.015187 2.684479 7.003706 6.367986 3.241259 7.049418 2.186977 2.053531 4.537572 4.524189 2.963850 8.052301 4.921038 4.306479 2.573244 4.592448 8.064463 6.739452 6.746006 6.887708 7.539512 6.100032 4.359063 5.392205 2.922536 9.011931 8.317296 7.829035 6.002090 5.099362 5.620353 4.547153 4.549584 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2977046 0.2474002 0.1487984 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 981 RedAO= T EigKep= 1.04D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.97D-07 NBFU= 978 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1090 1090 1090 1090 1090 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.403981397453 -989.468376347732 -0.064394950278 -989.468311588142 0.000064759590 -989.468688907812 -0.000377319670 -989.468742035164 -0.000053127352 -989.468749356424 -0.000007321260 -989.468749869391 -0.000000512967 -989.468749916851 -0.000000047460 -989.468749924481 -0.000000007630 -989.468749925134 -0.000000000653 -989.468749925221 -0.000000000087 -989.468749925 11 9.850539323840e+02 -5.680301786377e+03 2.019459647588e+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. PT10316.100S Wed Mar 16 08:06:52 2022 -19.16851 -19.10936 -19.09965 -14.39616 -14.38169 -14.33754 -14.31233 -10.32252 -10.31656 -10.31599 -10.23549 -10.23384 -10.22409 -10.20720 -10.19419 -10.18754 -10.18694 -10.18355 -10.16989 -10.16315 -10.15658 -1.11360 -1.08098 -1.04817 -1.01816 -0.94744 -0.93067 -0.92151 -0.86355 -0.79837 -0.76857 -0.76474 -0.73906 -0.72871 -0.69479 -0.65696 -0.64707 -0.63240 -0.59664 -0.59343 -0.58602 -0.55416 -0.54785 -0.54483 -0.52428 -0.50885 -0.49091 -0.48568 -0.48119 -0.46823 -0.46205 -0.45763 -0.45505 -0.44850 -0.43868 -0.43628 -0.42241 -0.42130 -0.41311 -0.38981 -0.38672 -0.37425 -0.37367 -0.37032 -0.36899 -0.35226 -0.34135 -0.33437 -0.33228 -0.32917 -0.31187 -0.30733 -0.28943 -0.27816 -0.26933 -0.25548 -0.23311 -0.04570 -0.02460 -0.00753 -0.00493 0.00405 0.00956 0.01461 0.01652 0.02064 0.02532 0.03573 0.03697 0.04206 0.04322 0.04529 0.04954 0.05063 0.05672 0.06038 0.06148 0.06677 0.07195 0.07417 0.07635 0.07939 0.08253 0.08568 0.09201 0.09700 0.09758 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0.54086 0.54718 0.54976 0.55540 0.56059 0.56527 0.57078 0.57405 0.57779 0.57852 0.58504 0.58919 0.59406 0.60045 0.60491 0.60661 0.61097 0.61363 0.61557 0.61739 0.62494 0.62777 0.63293 0.63694 0.64046 0.64328 0.64481 0.64995 0.65502 0.65698 0.65966 0.66292 0.66795 0.67114 0.67817 0.68271 0.68487 0.68961 0.69843 0.69970 0.70432 0.71468 0.71574 0.72020 0.72156 0.72534 0.72712 0.73089 0.73684 0.73849 0.74654 0.74969 0.75298 0.75661 0.76243 0.76614 0.77196 0.77461 0.78303 0.79100 0.79485 0.80188 0.80589 0.80885 0.81816 0.82067 0.82435 0.83956 0.84107 0.84845 0.85024 0.85416 0.86271 0.86685 0.87080 0.87893 0.88139 0.88633 0.89122 0.90260 0.90822 0.91483 0.91903 0.91967 0.93094 0.93442 0.95249 0.95628 0.96638 0.96947 0.97888 0.98534 0.98669 0.99212 1.00283 1.00379 1.01131 1.01803 1.02411 1.02721 1.02888 1.03793 1.04113 1.05001 1.05338 1.05926 1.06408 1.06545 1.07102 1.08053 1.08359 1.09028 1.09443 1.09801 1.10117 1.10338 1.10639 1.11161 1.11820 1.12794 1.13433 1.13729 1.14050 1.14904 1.15227 1.15926 1.16080 1.16785 1.16901 1.17432 1.17784 1.18361 1.19121 1.19720 1.20073 1.20533 1.21103 1.21392 1.21757 1.22227 1.22683 1.23009 1.23762 1.23913 1.24325 1.24662 1.25319 1.25995 1.26117 1.26969 1.27426 1.27756 1.28878 1.29240 1.29551 1.29935 1.30480 1.31280 1.31617 1.31984 1.33092 1.33380 1.33550 1.33928 1.35174 1.35555 1.36072 1.36336 1.36599 1.36892 1.37428 1.38154 1.38237 1.38715 1.39329 1.40020 1.40722 1.41199 1.42220 1.42755 1.43459 1.43759 1.44024 1.44328 1.44869 1.45173 1.45883 1.46373 1.47130 1.47663 1.48173 1.48446 1.48638 1.49198 1.49418 1.50448 1.51073 1.51828 1.52256 1.52675 1.53719 1.54488 1.55730 1.56119 1.56856 1.58236 1.58867 1.59635 1.60810 1.62172 1.62751 1.62866 1.64279 1.64639 1.66107 1.66595 1.66960 1.67591 1.69344 1.70830 1.71441 1.71806 1.74328 1.74852 1.76428 1.76749 1.77764 1.77956 1.79073 1.79692 1.80936 1.81676 1.83410 1.84046 1.85006 1.86782 1.87188 1.88004 1.88910 1.89625 1.90161 1.91520 1.91826 1.93547 1.94396 1.95085 1.95506 1.95949 1.96294 1.96980 1.98050 1.98301 1.99299 2.01178 2.01351 2.01415 2.02038 2.02646 2.02885 2.04207 2.04916 2.05569 2.06668 2.07586 2.08544 2.09474 2.10364 2.11068 2.12101 2.13032 2.13648 2.14156 2.16015 2.16934 2.18749 2.20469 2.20629 2.22074 2.23318 2.24747 2.27403 2.28658 2.30168 2.31048 2.31581 2.33209 2.34946 2.36451 2.37010 2.38246 2.39357 2.40370 2.41682 2.42188 2.42689 2.43916 2.46267 2.46993 2.47363 2.49424 2.51721 2.54132 2.54432 2.54819 2.57514 2.58967 2.59316 2.60128 2.61419 2.62406 2.63738 2.67174 2.68335 2.69524 2.71380 2.71792 2.73512 2.74076 2.74970 2.75604 2.76676 2.77325 2.78448 2.79248 2.79488 2.80758 2.81044 2.82500 2.82890 2.84286 2.84396 2.85578 2.85960 2.86728 2.86974 2.88914 2.89154 2.89603 2.89723 2.90011 2.91563 2.91835 2.92269 2.92901 2.93196 2.93714 2.95137 2.95879 2.96354 2.96668 2.97969 2.98081 3.00219 3.01522 3.02841 3.03648 3.04077 3.04653 3.05215 3.06189 3.07602 3.08543 3.08730 3.09354 3.09983 3.12763 3.13579 3.14497 3.15296 3.16907 3.18011 3.18560 3.19263 3.19901 3.20615 3.21237 3.22038 3.23953 3.24233 3.24823 3.25279 3.25511 3.27257 3.27612 3.27803 3.28514 3.29473 3.30885 3.31533 3.32011 3.32836 3.33699 3.34784 3.34892 3.35603 3.36740 3.37082 3.37800 3.39087 3.40182 3.41854 3.43805 3.44924 3.45196 3.46284 3.47222 3.48838 3.49882 3.50454 3.51486 3.52866 3.53289 3.54107 3.56018 3.56632 3.57986 3.58208 3.59125 3.59953 3.60822 3.61582 3.62753 3.63436 3.63705 3.65324 3.65408 3.66947 3.67766 3.68117 3.69068 3.69902 3.70894 3.71515 3.72546 3.73535 3.75241 3.76456 3.77002 3.79125 3.79183 3.80427 3.81436 3.82515 3.83486 3.83916 3.85347 3.85997 3.87365 3.88271 3.88702 3.89270 3.90577 3.90824 3.92113 3.94439 3.96159 3.98076 3.98338 4.00776 4.01729 4.03571 4.04105 4.04709 4.05637 4.09377 4.11219 4.11914 4.12071 4.12592 4.13648 4.14858 4.15615 4.16069 4.16541 4.19976 4.21184 4.22359 4.22608 4.23178 4.23754 4.24203 4.25137 4.27607 4.27890 4.29390 4.29573 4.29838 4.30451 4.31263 4.32048 4.32996 4.33682 4.33978 4.35377 4.35863 4.37174 4.37637 4.38237 4.40281 4.40600 4.41001 4.41284 4.41880 4.44324 4.45282 4.45374 4.46660 4.46917 4.47220 4.48087 4.49638 4.49970 4.50657 4.50919 4.53646 4.55225 4.55709 4.56503 4.56960 4.58615 4.60218 4.61233 4.62237 4.62566 4.63402 4.65108 4.65398 4.67157 4.69550 4.69750 4.71009 4.72068 4.73698 4.75875 4.76266 4.77034 4.78850 4.80418 4.81852 4.81943 4.83698 4.86325 4.87033 4.87844 4.90178 4.95482 4.96518 4.98429 4.99466 5.02328 5.06364 5.08196 5.08653 5.08914 5.11441 5.13921 5.14462 5.15201 5.16707 5.17818 5.22057 5.22257 5.24337 5.26988 5.28970 5.31352 5.32775 5.35419 5.37905 5.38558 5.39554 5.46003 5.47558 5.48596 5.53476 5.54660 5.55818 5.58311 5.59411 5.59700 5.63046 5.66049 5.66940 5.68820 5.70688 5.72329 5.75022 5.75382 5.75895 5.78542 5.79605 5.79874 5.82596 5.83902 5.85489 5.87737 5.88094 5.93929 5.96988 5.98314 6.00095 6.04193 6.08727 6.12662 6.16387 6.25268 6.30037 6.31990 6.34073 6.36985 6.43932 6.48880 6.55391 6.66936 6.73529 6.79959 6.92341 7.01645 7.07127 7.10102 7.10401 7.11938 7.15721 7.16438 7.19532 7.19723 7.21553 7.24070 7.24280 7.25565 7.27353 7.29072 7.31205 7.31371 7.33683 7.35262 7.36419 7.36722 7.37148 7.38253 7.38390 7.40364 7.42145 7.42706 7.47199 7.48804 7.49889 7.50372 7.52696 7.55096 7.57588 7.60645 7.62951 7.64323 7.66891 7.69290 7.71924 7.76947 7.81990 7.84680 7.87631 7.91554 7.93779 7.93929 7.95126 7.95908 7.96863 7.99830 8.02638 8.04335 8.08060 8.09328 8.15619 8.16834 8.18896 8.21686 8.22476 8.24408 8.27259 8.29424 8.35047 8.37195 8.38365 8.40880 8.52561 8.52958 8.56627 8.66133 8.67464 9.37420 10.36696 10.37698 10.42088 10.46633 10.52208 10.59919 10.61964 10.67626 10.73808 10.78123 10.87016 10.96287 11.06090 11.17019 11.19487 11.34049 11.35486 11.53142 11.54391 11.87395 14.38059 14.41118 14.42954 14.46576 14.52502 14.52746 14.55113 14.66436 14.70130 14.80189 14.91733 14.98805 15.07987 15.12643 15.21546 24.10881 24.24066 24.30663 24.37516 24.48516 24.53002 24.93366 25.03110 25.14446 25.19215 25.27033 25.39218 25.42474 25.80121 36.06800 36.18303 36.23336 36.38304 50.22344 50.47461 50.50992 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 -0.746998 -0.502343 -0.704174 -0.998974 -0.673360 -1.006628 -1.080712 -0.174835 -0.006701 0.384749 -0.277901 0.168378 1.471856 0.944885 0.064146 0.165827 -0.497000 -0.436052 -0.240757 1.064833 0.013860 0.140310 0.160573 0.128212 0.174518 0.164189 0.181979 0.343880 0.185414 0.145956 0.143794 0.138564 0.145926 0.134217 0.134086 0.143229 0.151490 0.151333 0.300230 -0.00000 0.2010 1.3724 0.4201 1.4492 -110.0228 -123.5413 -126.5564 -3.9768 3.8092 -1.3204 10.0174 -3.5011 -6.5162 -3.9768 3.8092 -1.3204 25.9786 78.5496 -8.4116 -21.9429 -2.9864 2.0922 -13.3935 16.2195 0.7738 -4.1803 -5057.2911 -3724.2331 -638.3872 -17.0368 152.2986 -238.1642 -14.8089 14.1463 19.0955 -1467.5480 -1032.1472 -794.6316 28.0394 -10.8074 16.8450 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-GALAPAGAR PAULAPLA 16-Mar-2022 0 Single Point benomyl CONF31 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4687499 RMSD=5.697e-09 Dipole=0.0945766,0.5504729,-0.1145512 Quadrupole=8.0927269,-3.4018335,-4.6908934,-0.8408004,3.2114909,0.1672797 PG=C01 [X(C14H18N4O3)] 0 -0.3418309237 -2.5477690832 0.6989382963 0 2.4679812655 3.0597682583 0.4825416131 0 0.3756183083 3.6891448386 -0.0790516027 0 -0.6792452378 -0.3034567166 0.3303985423 0 1.4297266359 -1.1278539648 0.970261039 0 -1.4170126319 1.7272428851 -0.1583442474 0 0.9155051486 1.4683509711 0.4000546303 0 3.3644856239 -2.436581966 0.1003501401 0 2.4216695811 -2.153911807 1.2766601229 0 -2.0602379085 -0.4137700495 0.0384852622 0 2.660279847 -3.0105578049 -1.1328070377 0 -2.5118820451 0.8787642075 -0.2672396435 0 -0.305727554 1.0329955455 0.1999861288 0 0.1548782424 -1.43706683 0.6822874036 0 -2.9366524171 -1.4942037446 0.01616381 0 -3.8324406039 1.1421155278 -0.601690369 0 3.6269437396 -3.2840180871 -2.2880566671 0 -4.2665224252 -1.2321148 -0.3203907461 0 -4.7105779117 0.0590290178 -0.6243212279 0 1.1670293386 2.8037407475 0.2384820302 0 2.867247459 4.4332363237 0.3483622007 0 4.1335466905 -3.1385917563 0.4458645968 0 3.8887697159 -1.5116318799 -0.1710507866 0 2.9947593319 -1.8156606161 2.1447283171 0 1.8845811311 -3.05973972 1.561498226 0 2.1392950613 -3.9328879027 -0.8534664464 0 1.8833789116 -2.313362928 -1.4634128965 0 1.7080693122 -0.1485907215 0.8719174691 0 -2.5906891966 -2.4881316753 0.2492787309 0 -4.1617570594 2.1473437904 -0.8341559851 0 4.3985403418 -4.0038962061 -1.9963435523 0 3.1038437279 -3.6911388589 -3.1575958929 0 4.1337937502 -2.3662255491 -2.6034772788 0 -4.9696541176 -2.0560802552 -0.3455825647 0 -5.7503525711 0.2228095871 -0.8810557531 0 3.9307599966 4.4476043309 0.5784549401 0 2.6904391461 4.7888915696 -0.6684554567 0 2.3156767456 5.0653078811 1.0468884577 0 -1.3472231614 2.7294570704 -0.3042889475