Gaussian 16 GINC-PIMPOLLAR PAULAPLA Optimization benomyl CONF79 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-3266807/Gau-1001.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266807/" 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 CONF79 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 1.2091 1.3299 1.4169 1.2184 1.4031 1.3794 1.4324 1.4466 1.3333 1.0175 1.3783 1.3462 1.0112 1.3021 1.3609 1.526 1.5269 1.0938 1.0932 1.0903 1.0919 1.394 1.3857 1.5249 1.093 1.0948 1.3811 1.3893 1.0765 1.3867 1.0816 1.0887 1.0912 1.0903 1.3908 1.0813 1.0813 1.087 1.0909 1.0909 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 38 116.6608 108.7587 123.3146 127.9246 120.9329 120.9933 117.8519 110.7043 129.3426 119.953 118.8303 116.0973 106.8093 109.0971 108.1653 110.3253 105.7939 115.0252 108.557 106.9626 109.2645 109.939 106.759 106.4411 133.1938 120.364 115.995 107.5942 109.2861 108.3751 109.5548 105.5041 106.9491 130.5607 122.4898 107.1464 123.4303 129.4233 118.8145 125.9566 115.2223 117.2946 121.6804 121.0249 117.0826 121.3727 121.5446 113.2054 111.2016 110.4329 107.4318 106.869 107.4267 121.9803 118.6438 119.3759 120.7887 119.4599 119.7514 122.6055 109.6586 127.7359 105.8834 111.9448 111.97 109.2414 109.2403 108.49 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 -0.0695 -179.9731 179.7848 -61.2656 60.8228 0.1352 179.7301 179.6344 -0.7707 -0.0143 179.9015 -179.4837 0.4321 -3.6892 175.4281 175.7096 -5.1731 -81.1219 41.6163 156.4755 93.3495 -143.9123 -29.053 -2.7161 178.2394 -177.3564 3.5991 0.2014 -179.5712 -179.7245 0.5029 -0.1166 179.9743 179.8173 -0.0917 -179.0593 0.8366 179.0235 -0.8738 -72.352 165.2894 48.4357 166.9426 44.5841 -72.2697 53.0214 -69.3371 173.8092 68.9762 -169.5198 -55.4367 -171.0483 -49.5443 64.5388 -55.7702 65.7338 179.8169 -0.201 179.5942 -179.8587 -0.0635 -179.4863 0.63 0.0634 -179.8203 -70.285 50.7728 169.9368 168.628 -70.3142 48.8498 53.9892 175.047 -65.7889 179.7649 -0.1658 0.0228 -179.9079 -0.0274 179.9909 179.8571 -0.1246 0.0144 -179.958 179.945 -0.0274 -0.0119 179.9604 179.9697 -0.058 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1719.1451493497 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= 1.30D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 6.82D-07 NBFU= 568 Berny optimization. local minimum Step number 15 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00111 0.00223 0.00448 0.00555 0.01413 0.01468 0.01574 0.01672 0.01968 0.02056 0.02121 0.02158 0.02219 0.02223 0.02232 0.02240 0.02254 0.02267 0.02284 0.02303 0.02396 0.02617 0.02990 0.03279 0.03614 0.03753 0.04415 0.04811 0.05014 0.05229 0.05415 0.05561 0.05671 0.08876 0.08916 0.09878 0.10249 0.10736 0.11906 0.12482 0.12595 0.12990 0.13494 0.15694 0.15876 0.15968 0.16000 0.16004 0.16006 0.16018 0.16045 0.16102 0.16105 0.16239 0.21626 0.21870 0.22006 0.22040 0.22603 0.23512 0.24131 0.24474 0.24840 0.25003 0.25006 0.25139 0.26045 0.27971 0.29270 0.29780 0.30124 0.33897 0.34282 0.34329 0.34432 0.34471 0.34542 0.34620 0.34712 0.34721 0.34789 0.34851 0.35111 0.35811 0.35834 0.35859 0.35898 0.36586 0.38139 0.38861 0.41061 0.43466 0.43735 0.43832 0.45053 0.45734 0.46613 0.46936 0.47809 0.48090 0.48361 0.49765 0.51972 0.55061 0.57818 0.59044 0.60577 0.84807 0.91459 1.00695 1.02191 -3.81380604e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.30014 2.54775 2.71485 2.32259 2.67405 2.63271 2.74024 2.76059 2.53534 1.92952 2.62633 2.56686 1.91829 2.47944 2.58574 2.90108 2.90595 2.07185 2.06921 2.06425 2.06618 2.65106 2.62893 2.90151 2.07059 2.07436 2.62188 2.63918 2.03726 2.63545 2.04664 2.06114 2.06925 2.06721 2.64348 2.04747 2.04742 2.05640 2.06288 2.06286 2.01859 1.89380 2.15564 2.23322 2.10464 2.11712 2.04732 1.93140 2.27260 2.07916 2.06880 2.02537 1.85984 1.89395 1.89775 1.92254 1.85627 1.99917 1.88556 1.86177 1.90773 1.92418 1.88147 1.86207 2.31494 2.10616 2.01708 1.87963 1.90762 1.89092 1.91359 1.84712 1.86666 2.28334 2.13318 1.87083 2.15613 2.25622 2.07881 2.19967 2.00468 2.04594 2.10631 2.13092 2.04396 2.11480 2.12443 1.96656 1.93181 1.92938 1.87979 1.87437 1.87858 2.12661 2.07271 2.08386 2.11051 2.08351 2.08916 2.13201 1.91786 2.23332 1.83853 1.93201 1.93176 1.92940 1.92931 1.90253 0.00166 -3.13861 3.14144 -1.05578 1.05573 0.00325 3.13984 3.11275 -0.03384 -0.00252 3.13583 -3.11018 0.02817 -0.06311 3.07124 3.03989 -0.10895 -1.31043 0.82001 2.83875 1.64663 -2.50611 -0.48738 -0.11193 3.03750 -3.07616 0.07326 0.00121 -3.13821 -3.13324 0.01054 0.00082 -3.13728 3.13616 -0.00194 -3.12802 0.00958 3.13157 -0.00861 -1.16892 2.99594 0.93080 2.99866 0.88034 -1.18481 1.00604 -1.11228 3.10576 1.30011 -2.86680 -0.86790 -2.88784 -0.77156 1.22734 -0.86008 1.25620 -3.02810 -0.00270 3.13695 -3.14001 -0.00037 -3.13543 0.00980 0.00059 -3.13736 -1.20059 0.90543 2.98524 2.97242 -1.20476 0.87506 0.96432 3.07033 -1.13304 3.13944 -0.00193 0.00031 -3.14106 -0.00080 -3.14093 3.13709 -0.00303 -0.00050 3.14108 3.14086 -0.00074 0.00078 -3.14080 3.14090 -0.00068 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 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-0.00030 -0.00029 -0.00031 -0.00033 -0.00031 -0.00033 0.00002 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 -0.00000 0.00001 -0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00000 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00000 2.30014 2.54775 2.71487 2.32260 2.67405 2.63269 2.74025 2.76058 2.53533 1.92952 2.62633 2.56687 1.91830 2.47945 2.58573 2.90106 2.90593 2.07186 2.06921 2.06426 2.06619 2.65107 2.62893 2.90150 2.07059 2.07437 2.62189 2.63918 2.03726 2.63545 2.04664 2.06114 2.06925 2.06721 2.64350 2.04747 2.04742 2.05640 2.06287 2.06286 2.01858 1.89381 2.15564 2.23322 2.10465 2.11711 2.04732 1.93140 2.27260 2.07917 2.06879 2.02538 1.85985 1.89395 1.89774 1.92253 1.85626 1.99917 1.88557 1.86177 1.90773 1.92419 1.88145 1.86207 2.31495 2.10615 2.01709 1.87962 1.90762 1.89093 1.91359 1.84712 1.86666 2.28334 2.13318 1.87084 2.15614 2.25620 2.07881 2.19968 2.00467 2.04595 2.10632 2.13091 2.04396 2.11480 2.12442 1.96657 1.93181 1.92937 1.87978 1.87437 1.87857 2.12662 2.07271 2.08386 2.11051 2.08351 2.08916 2.13201 1.91786 2.23332 1.83852 1.93200 1.93175 1.92941 1.92932 1.90255 0.00166 -3.13861 3.14144 -1.05579 1.05573 0.00320 3.13981 3.11272 -0.03385 -0.00248 3.13591 -3.11015 0.02824 -0.06301 3.07135 3.04001 -0.10883 -1.31030 0.82016 2.83888 1.64681 -2.50591 -0.48720 -0.11183 3.03759 -3.07611 0.07331 0.00122 -3.13819 -3.13328 0.01050 0.00078 -3.13736 3.13618 -0.00197 -3.12805 0.00959 3.13154 -0.00864 -1.16894 2.99590 0.93078 2.99863 0.88029 -1.18483 1.00603 -1.11232 3.10574 1.29979 -2.86710 -0.86822 -2.88814 -0.77185 1.22703 -0.86041 1.25588 -3.02843 -0.00268 3.13696 -3.14001 -0.00037 -3.13545 0.00980 0.00059 -3.13734 -1.20059 0.90543 2.98523 2.97241 -1.20476 0.87504 0.96432 3.07033 -1.13305 3.13943 -0.00193 0.00031 -3.14105 -0.00080 -3.14092 3.13708 -0.00304 -0.00050 3.14107 3.14086 -0.00075 0.00078 -3.14080 3.14089 -0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001124 0.000291 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.937583e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2172 1.3482 1.4366 1.2291 1.415 1.3932 1.4501 1.4608 1.3416 1.0211 1.3898 1.3583 1.0151 1.3121 1.3683 1.5352 1.5378 1.0964 1.095 1.0924 1.0934 1.4029 1.3912 1.5354 1.0957 1.0977 1.3874 1.3966 1.0781 1.3946 1.083 1.0907 1.095 1.0939 1.3989 1.0835 1.0834 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 38 115.657 108.5069 123.5093 127.9542 120.5867 121.3022 117.3029 110.6612 130.2104 119.1272 118.5335 116.045 106.5609 108.5152 108.733 110.1536 106.3565 114.5438 108.0344 106.6718 109.3048 110.2475 107.8004 106.689 132.6365 120.674 115.5701 107.6948 109.2986 108.3417 109.6406 105.8324 106.9519 130.8255 122.2224 107.1907 123.5373 129.2717 119.1068 126.032 114.8597 117.2239 120.6829 122.0929 117.1103 121.1691 121.7206 112.6755 110.6844 110.5451 107.704 107.3933 107.6348 121.846 118.7573 119.3966 120.9234 119.3763 119.7002 122.1549 109.8853 127.9598 105.3398 110.6962 110.6816 110.5466 110.5413 109.007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.0951 -179.8294 179.9915 -60.4919 60.4889 0.186 179.8996 178.3474 -1.939 -0.1446 179.6697 -178.2004 1.6139 -3.6158 175.9688 174.1729 -6.2424 -75.0823 46.9831 162.6481 94.345 -143.5897 -27.9246 -6.413 174.0357 -176.2511 4.1976 0.0691 -179.806 -179.5213 0.6036 0.047 -179.7531 179.6889 -0.1112 -179.2222 0.5487 179.4256 -0.4933 -66.9743 171.6549 53.3307 171.8105 50.4397 -67.8845 57.6419 -63.729 177.9469 74.491 -164.2553 -49.7271 -165.4608 -44.2071 70.3211 -49.279 71.9748 -173.4971 -0.1545 179.7338 -179.9096 -0.0213 -179.6471 0.5618 0.034 -179.7572 -68.7885 51.8772 171.0418 170.3069 -69.0274 50.1372 55.2513 175.917 -64.9185 179.8765 -0.1106 0.0177 -179.9693 -0.0458 -179.9619 179.7422 -0.1739 -0.0289 179.9704 179.9581 -0.0426 0.0446 -179.9546 179.9601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0379191536 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 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2.606649 6.123559 0.000000 4.175737 5.489410 4.037620 2.260662 4.592411 1.389793 3.541581 6.602867 5.983164 1.402880 6.938412 0.000000 3.614734 3.446605 2.757194 1.393169 2.876154 1.358324 1.312064 5.063968 4.327005 2.279208 5.204660 2.260254 0.000000 1.217181 5.051464 5.182334 1.450071 1.341644 3.629635 3.010473 3.192001 2.434881 2.524019 4.007632 3.656780 2.555111 0.000000 2.893389 7.080607 6.154260 2.569921 4.482074 3.566464 4.873043 6.021056 5.524384 1.391168 6.798382 2.427898 3.651643 3.163564 0.000000 5.250608 6.677527 4.952353 3.590874 5.941745 2.525416 4.864374 7.874235 7.302778 2.443100 8.226800 1.387438 3.618438 4.918798 2.852471 0.000000 4.411660 4.620415 5.577581 4.293475 3.215504 5.406461 3.868440 2.600073 3.325970 5.399333 1.535411 5.992785 4.333185 3.787616 6.220772 7.231009 0.000000 4.273344 8.025736 6.773493 3.760705 5.839325 4.112101 5.886814 7.380706 6.918303 2.379802 8.098603 2.745976 4.591617 4.538699 1.396596 2.430414 7.408609 0.000000 5.265459 7.860443 6.277725 4.157020 6.452134 3.721850 5.889584 8.196241 7.689350 2.771538 8.729055 2.373497 4.585379 5.254941 2.443147 1.394622 7.850507 1.398871 0.000000 5.572562 1.348213 1.229061 3.614891 4.004826 2.829516 1.368314 5.925924 5.220873 4.561965 5.569299 4.184976 2.304113 4.376181 5.946517 5.338443 4.628536 6.792780 6.546552 0.000000 7.679560 1.436638 2.636678 5.915894 5.771598 5.095970 3.549328 7.280748 6.671009 6.919200 6.583663 6.480195 4.653656 6.466323 8.302137 7.530532 5.764997 9.136373 8.808186 2.357730 0.000000 4.037935 6.839320 8.044033 5.421199 3.414570 7.366781 5.800122 1.096377 2.125640 6.500077 2.156314 7.611359 6.102931 4.088651 6.846780 8.866395 3.506577 8.208853 9.111893 6.921188 8.149079 0.000000 2.779785 6.423548 7.180142 4.157401 2.750580 6.116665 4.980733 1.094978 2.150207 5.068808 2.173471 6.197657 4.986053 2.936756 5.352687 7.377041 2.786048 6.667706 7.560477 6.194946 7.787843 1.754189 0.000000 2.621596 6.160273 7.076392 4.031152 2.077341 6.100057 4.749747 2.158432 1.092356 5.086451 3.521767 6.252387 4.860368 2.633408 5.430795 7.500970 4.311138 6.816856 7.724584 6.009102 7.564181 2.380349 2.495794 0.000000 3.826801 4.993822 6.382949 4.406688 2.060578 6.101194 4.167497 2.171190 1.093375 5.724708 2.823136 6.628897 4.750135 3.283019 6.422728 7.986304 3.670617 7.805146 8.488548 5.194741 6.309103 2.510063 3.061477 1.766053 0.000000 5.161759 6.346339 7.604259 5.856531 4.211144 7.351278 5.712330 2.142325 3.498568 6.952272 1.095707 7.793836 6.182804 4.906518 7.517229 9.030848 2.148693 8.783964 9.461815 6.556038 7.468417 2.356948 2.556566 4.269834 3.730552 0.000000 5.095862 5.047310 6.635482 5.412999 3.448090 6.776260 4.743115 2.164583 2.785128 6.712054 1.097705 7.446307 5.499429 4.522133 7.500738 8.784883 2.166898 8.822478 9.390737 5.480613 6.160085 2.549782 3.071585 3.751520 2.556793 1.749805 0.000000 3.155164 3.317139 4.172679 2.455134 1.021060 3.790057 1.863254 3.131723 2.174063 3.869615 3.362043 4.492113 2.432514 2.024674 4.909988 5.878341 3.122653 6.187525 6.594323 3.067755 4.751980 4.061468 3.497801 2.953849 2.357220 4.446655 3.417627 0.000000 2.305795 7.507035 6.861121 2.902016 4.301610 4.394485 5.285569 5.537488 5.104101 2.151329 6.498167 3.407689 4.196029 2.972119 1.078071 3.930513 6.138914 2.170847 3.427416 6.488579 8.812092 6.246805 4.803004 4.852283 6.072662 7.152115 7.243182 4.931050 0.000000 6.250697 6.826122 4.859025 4.414418 6.726520 2.859300 5.271368 8.713889 8.132856 3.425690 8.942024 2.157169 4.145870 5.811679 3.935462 1.083034 7.847886 3.420222 2.169383 5.480480 7.494265 9.736841 8.269187 8.401979 8.744355 9.756748 9.445775 6.532459 5.013479 0.000000 4.181587 3.597185 4.542938 3.595053 2.658655 4.524521 2.805050 2.964660 3.162778 4.799855 2.199625 5.266635 3.406616 3.306708 5.797595 6.558122 1.090707 6.978178 7.306331 3.553123 4.812936 3.973518 3.228368 4.189172 3.418998 3.074283 2.510083 2.287407 5.847319 7.121710 0.000000 4.027551 5.283880 5.849824 4.051860 3.426032 5.235277 4.166941 2.811764 3.653379 4.942273 2.178125 5.598699 4.303296 3.605306 5.609097 6.739487 1.094999 6.733075 7.228279 5.033763 6.452313 3.739973 2.552153 4.482919 4.260585 2.551011 3.079024 3.530358 5.506789 7.408496 1.764950 0.000000 5.485472 4.783700 5.823689 5.194220 4.234119 6.008039 4.460899 3.528843 4.324233 6.256562 2.175557 6.695043 5.039424 4.833414 7.127267 7.884106 1.093919 8.243767 8.579953 4.951951 5.721759 4.299184 3.760435 5.337065 4.519400 2.427241 2.540957 3.994740 7.114170 8.402431 1.760577 1.766763 0.000000 4.780765 9.064309 7.855689 4.682191 6.596487 5.193924 6.899123 7.943864 7.546528 3.362569 8.763691 3.829376 5.619972 5.264061 2.140183 3.404372 8.164628 1.083476 2.149110 7.850821 10.200298 8.688244 7.153101 7.329230 8.482972 9.379922 9.540152 7.049844 2.490898 4.308256 7.825174 7.424732 9.020740 0.000000 6.287835 8.802946 7.090193 5.238654 7.534954 4.644340 6.901371 9.245918 8.762983 3.854830 9.771670 3.360631 5.609285 6.329830 3.415965 2.145051 8.861623 2.152334 1.083446 7.470699 9.675500 10.151246 8.576328 8.773583 9.569138 10.477072 10.451523 7.670992 4.314300 2.495639 8.335099 8.203739 9.556187 2.467507 0.000000 8.182938 2.018726 3.695456 6.622234 6.115979 6.047814 4.241564 7.375790 6.812190 7.733289 6.584621 7.416001 5.454365 6.982110 9.096528 8.524730 5.939024 10.013661 9.769550 3.233732 1.088200 8.146860 8.007150 7.732875 6.300107 7.416096 6.001786 5.109348 9.520922 8.539079 5.078241 6.759255 5.807867 11.062057 10.667805 0.000000 8.075640 2.089037 2.631636 6.193050 6.253010 5.156280 3.914259 8.007212 7.238878 7.090604 7.452423 6.531568 4.886931 6.861869 8.473179 7.487445 6.661681 9.220649 8.798059 2.662129 1.091627 8.878269 8.492176 8.042878 6.874249 8.388247 7.038296 5.244921 9.047695 7.361065 5.654446 7.295024 6.709885 10.291874 9.615006 1.791554 0.000000 8.030880 2.088852 2.632584 6.182233 6.260877 5.150575 3.912264 7.648131 7.206688 7.077087 6.826540 6.521227 4.880853 6.840649 8.457393 7.477429 5.816117 9.205379 8.785228 2.661884 1.091620 8.565021 8.063477 8.145026 6.951539 7.632855 6.505008 5.266722 9.029735 7.354015 4.931146 6.417022 5.631021 10.275240 9.602447 1.791492 1.777493 0.000000 5.466290 3.913558 1.989821 3.169324 4.920555 1.015118 2.686067 7.037213 6.365269 3.241184 6.983942 2.187146 2.053735 4.534899 4.524535 2.964962 5.872679 4.921922 4.307429 2.576949 4.598356 8.100077 6.916744 6.906069 6.712859 7.908983 7.240859 4.361860 5.392045 2.924584 4.936957 5.794927 6.332758 6.002963 5.100508 5.625882 4.556147 4.553271 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3431630 0.2532221 0.1586507 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 589 589 589 589 589 MxSgAt= 39 MxSgA2= 39. NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.43D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.34D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 589 589 589 589 589 MxSgAt= 39 MxSgA2= 39. 1 9.23629137e-02 6.50809413e-01 7.55817551e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005713725 -0.015001729 -0.001639710 0.013228369 -0.004485817 -0.002568095 -0.009997550 0.013767657 0.004485749 0.000206970 -0.003621733 -0.000738034 0.005163035 0.003840009 -0.000965745 -0.003986543 0.010243913 0.002904313 0.007903543 -0.003320833 -0.001612468 -0.000002651 -0.003972983 0.000756391 0.004192507 -0.003613384 -0.005200098 -0.003441846 -0.003455457 -0.000392795 0.002609355 -0.000860814 0.001086090 -0.004590197 0.001911061 0.001040112 0.003571969 0.001390647 -0.000244584 0.002154879 0.003060990 -0.000264017 0.000493222 -0.005997646 -0.001447248 -0.001946329 0.005071298 0.001438465 -0.000687663 0.003219764 0.001763841 -0.003712006 -0.003933753 -0.000545107 -0.005461537 0.001261586 0.000924568 -0.003176396 -0.008015712 -0.001691108 0.006560032 0.010986719 0.002055160 0.000771713 -0.001579500 -0.000948685 -0.001820558 0.000434342 0.000496119 -0.002054152 -0.000662999 -0.000341384 0.001537087 0.001018300 -0.000309226 0.000746185 -0.001513200 0.001319392 0.001351645 0.000835041 -0.001407955 -0.000640936 0.002561430 0.000909909 0.002043430 -0.000277679 -0.000296674 0.000137199 0.001220480 0.000279760 -0.000859792 0.001086238 -0.001664725 -0.002118781 -0.000967143 0.000883094 0.001677382 0.000756680 0.001802171 -0.001097423 -0.001185306 -0.000143289 -0.001533226 0.000309902 0.000273000 0.001441030 -0.001122716 -0.000424310 -0.002262966 -0.000598804 -0.001180980 -0.002027802 -0.001223267 0.001164298 0.001342525 0.002434419 0.000443805 0.015001729 0.003780377 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.397460431681 -989.397461342489 -0.000000910808 -989.397461347788 -0.000000005300 -989.397461352617 -0.000000004829 -989.397461352850 -0.000000000233 -989.397461352969 -0.000000000120 -989.397461352909 0.000000000060 -989.397461353 7 9.853626135343e+02 -5.735419452703e+03 2.046737355554e+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) PT32187.200S Wed Mar 16 17:12:41 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 -0.336916 -0.068297 -0.319616 -0.212826 -0.228894 -0.276297 -0.576697 -0.089017 -0.116758 1.105443 -0.306421 0.359503 0.405747 -0.076977 -0.597291 -0.687991 -0.454742 -0.406753 -0.193191 0.110150 -0.098714 0.132311 0.157737 0.162451 0.140182 0.136824 0.137587 0.388628 0.168633 0.118403 0.145189 0.137463 0.138972 0.130066 0.129231 0.155370 0.155743 0.156144 0.375619 -0.00000 -19.16915 -19.11202 -19.10161 -14.39825 -14.38477 -14.33756 -14.31496 -10.32679 -10.31960 -10.31878 -10.23834 -10.23659 -10.22670 -10.20900 -10.19659 -10.18975 -10.18929 -10.18587 -10.16728 -10.16683 -10.15332 -1.11804 -1.08526 -1.05265 -1.02283 -0.95035 -0.93473 -0.92425 -0.86655 -0.79632 -0.77093 -0.76767 -0.73958 -0.73025 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0.25292 0.25622 0.25895 0.26079 0.26729 0.27202 0.27425 0.27664 0.27994 0.28299 0.28936 0.29282 0.29632 0.29944 0.30514 0.30798 0.30992 0.31231 0.31353 0.31778 0.32265 0.32525 0.32866 0.33028 0.33668 0.34112 0.34528 0.34888 0.35209 0.35798 0.36294 0.36590 0.37687 0.38026 0.38575 0.39713 0.40192 0.40723 0.41285 0.42328 0.42850 0.43579 0.44705 0.45009 0.45205 0.46544 0.46652 0.47945 0.48583 0.49362 0.49824 0.50630 0.51195 0.51828 0.52212 0.52482 0.53407 0.53789 0.54244 0.54677 0.55889 0.56367 0.56924 0.57474 0.57563 0.59205 0.59618 0.60427 0.60752 0.60880 0.61419 0.62975 0.63473 0.63608 0.64264 0.64750 0.66018 0.66403 0.66790 0.67278 0.67698 0.68609 0.68863 0.69549 0.69779 0.70287 0.71151 0.71478 0.71653 0.72434 0.72690 0.73227 0.73642 0.74278 0.74557 0.75048 0.75477 0.76407 0.76651 0.78028 0.78087 0.79295 0.80299 0.81483 0.82647 0.83964 0.85311 0.85684 0.87098 0.87633 0.88657 0.89797 0.90053 0.90855 0.91627 0.92840 0.93186 0.93883 0.95612 0.96587 0.96822 0.97214 0.99540 0.99836 0.99974 1.00667 1.01348 1.01797 1.02723 1.03503 1.05184 1.05898 1.06486 1.07253 1.07957 1.08215 1.10415 1.11089 1.11656 1.12372 1.13415 1.13698 1.14095 1.14957 1.15560 1.16257 1.17587 1.18295 1.19189 1.20657 1.22153 1.22610 1.23922 1.26249 1.26907 1.30153 1.30817 1.31144 1.32085 1.33569 1.35249 1.36442 1.36935 1.38714 1.40851 1.41729 1.43011 1.43494 1.43773 1.45522 1.46614 1.49097 1.49780 1.51079 1.51969 1.52763 1.53050 1.54358 1.54468 1.54908 1.55326 1.55608 1.56213 1.57154 1.58096 1.58814 1.59656 1.60208 1.61215 1.62145 1.62669 1.62848 1.64390 1.64793 1.65780 1.66471 1.67360 1.68135 1.69335 1.70213 1.70332 1.71371 1.71909 1.72970 1.73795 1.73930 1.74297 1.74987 1.76332 1.77766 1.78481 1.78859 1.79977 1.81756 1.83853 1.84380 1.85847 1.86900 1.87170 1.87365 1.88587 1.88983 1.89378 1.90000 1.91240 1.92366 1.93777 1.94989 1.95843 1.98127 1.99275 2.00616 2.02109 2.02401 2.02973 2.05589 2.06978 2.09916 2.10574 2.11337 2.12312 2.13733 2.14222 2.15045 2.17391 2.17980 2.18861 2.19882 2.20455 2.22510 2.23115 2.24091 2.27660 2.28379 2.31319 2.32240 2.32677 2.34646 2.36792 2.38494 2.39528 2.39543 2.41839 2.42091 2.43215 2.44594 2.46696 2.47777 2.48518 2.49375 2.51310 2.51927 2.52199 2.53803 2.54241 2.54701 2.55491 2.56480 2.57739 2.59892 2.61110 2.62423 2.63914 2.66080 2.67022 2.67248 2.67541 2.68892 2.69509 2.70131 2.71944 2.72069 2.72565 2.73492 2.73738 2.75786 2.76233 2.77893 2.78237 2.78878 2.80794 2.81050 2.81654 2.82475 2.82906 2.84431 2.85043 2.85072 2.86386 2.87532 2.88000 2.88774 2.89663 2.91192 2.91394 2.92107 2.93595 2.95487 2.97075 2.98095 2.98498 3.00526 3.01498 3.03848 3.04502 3.05745 3.07130 3.09529 3.11842 3.14506 3.20321 3.22085 3.23727 3.27372 3.31664 3.32567 3.35705 3.35896 3.36840 3.38669 3.41799 3.43957 3.46598 3.49591 3.52894 3.55048 3.56925 3.61411 3.63662 3.64529 3.67358 3.71300 3.76748 3.77038 3.78054 3.81016 3.81971 3.83488 3.85322 3.88331 3.89536 3.89553 3.91328 3.92479 3.95229 3.96675 3.96950 4.03009 4.04370 4.06469 4.07427 4.12180 4.13170 4.21388 4.21952 4.35714 4.47149 4.70519 4.78519 4.83642 4.89773 4.95132 4.98468 5.06056 5.09319 5.10370 5.17481 5.27639 5.34199 5.34974 5.44628 5.71369 5.83385 5.89690 23.61842 23.82572 23.84043 23.87740 23.89427 23.91209 23.91667 23.93601 23.94589 23.96305 24.00089 24.05752 24.09273 24.18104 35.52230 35.64479 35.69893 35.72899 49.92792 50.01221 50.06257 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 -0.335354 -0.086976 -0.318010 -0.172221 -0.245158 -0.279059 -0.546220 -0.097260 -0.138203 1.032958 -0.302929 0.405234 0.298863 -0.038859 -0.541354 -0.672375 -0.464291 -0.423773 -0.187194 0.095048 -0.083614 0.132900 0.162268 0.164075 0.144760 0.135830 0.137137 0.389031 0.171128 0.120709 0.152612 0.140241 0.139655 0.132410 0.131233 0.156219 0.157700 0.157135 0.375703 -0.00000 8.79320997e-02 6.21856392e-01 1.30937562e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2235 1.5806 0.3328 1.6306 -107.9370 -125.2720 -126.9943 -2.0913 -3.2254 -0.1237 12.1308 -5.2043 -6.9265 -2.0913 -3.2254 -0.1237 -11.7431 44.9070 -8.5570 37.6891 25.3774 6.2411 20.0897 6.9683 -2.2233 -0.9739 -4806.5080 -3575.8220 -559.9370 121.5722 -91.5127 130.0670 -21.3858 5.7776 8.2728 -1233.7929 -1003.6448 -679.0351 31.4881 -31.9123 3.1068 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.3974614 8.271E-9 5.271E-6 9.2137222,-3.9224803,-5.2912419,-1.0159914,-2.1016184,-0.0747723 C01 [X(C14H18N4O3)] 0.0671731 0.6103939 0.1857125 -0.000002403 0.000000628 -0.000000580 -0.000004387 -0.000004594 -0.000000337 -0.000010891 0.000012600 0.000005402 -0.000001366 0.000025091 0.000004349 -0.000000215 -0.000002777 0.000005692 -0.000004134 0.000005080 0.000002854 0.000009171 0.000007264 -0.000004021 0.000001287 0.000010609 -0.000004735 -0.000003707 0.000003728 0.000008334 0.000003312 -0.000007170 -0.000004600 -0.000009035 -0.000000299 0.000000173 0.000002596 0.000005243 0.000001590 -0.000005073 -0.000020065 -0.000001694 0.000008558 -0.000013850 -0.000000046 -0.000001243 0.000001171 -0.000000949 -0.000006050 -0.000002428 0.000000430 0.000002478 -0.000002366 -0.000004865 0.000003598 -0.000008270 -0.000003456 -0.000002156 0.000008718 0.000002216 0.000013189 -0.000014606 -0.000005550 -0.000000677 0.000008128 0.000002570 0.000001724 -0.000002440 -0.000001380 -0.000000437 -0.000002446 0.000001958 0.000001203 -0.000001717 -0.000004129 0.000002736 -0.000000030 -0.000002042 0.000001596 -0.000002171 0.000001278 0.000002524 0.000000539 -0.000000089 0.000002230 0.000000134 0.000001619 -0.000001469 -0.000001977 0.000000032 0.000000323 0.000000700 -0.000000347 -0.000001879 0.000001936 -0.000002255 -0.000001566 -0.000000461 0.000001624 0.000000598 0.000000701 0.000001949 -0.000000343 -0.000000762 -0.000000527 -0.000000579 -0.000000806 -0.000000536 0.000001053 -0.000000708 0.000000277 -0.000000250 -0.000001393 -0.000000737 -0.000000093 -0.000001918 0.000000755 -0.000000225 0.000000984 -0.000000229 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-PIMPOLLAR PAULAPLA Optimization benomyl CONF79 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 CONF79 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/CONF79/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 1.2172 1.3482 1.4366 1.2291 1.415 1.3932 1.4501 1.4608 1.3416 1.0211 1.3898 1.3583 1.0151 1.3121 1.3683 1.5352 1.5378 1.0964 1.095 1.0924 1.0934 1.4029 1.3912 1.5354 1.0957 1.0977 1.3874 1.3966 1.0781 1.3946 1.083 1.0907 1.095 1.0939 1.3989 1.0835 1.0834 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 38 115.657 108.5069 123.5093 127.9542 120.5867 121.3022 117.3029 110.6612 130.2104 119.1272 118.5335 116.045 106.5609 108.5152 108.733 110.1536 106.3565 114.5438 108.0344 106.6718 109.3048 110.2475 107.8004 106.689 132.6365 120.674 115.5701 107.6948 109.2986 108.3417 109.6406 105.8324 106.9519 130.8255 122.2224 107.1907 123.5373 129.2717 119.1068 126.032 114.8597 117.2239 120.6829 122.0929 117.1103 121.1691 121.7206 112.6755 110.6844 110.5451 107.704 107.3933 107.6348 121.846 118.7573 119.3966 120.9234 119.3763 119.7002 122.1549 109.8853 127.9598 105.3398 110.6962 110.6816 110.5466 110.5413 109.007 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.0951 -179.8294 179.9915 -60.4919 60.4889 0.186 179.8996 178.3474 -1.939 -0.1446 179.6697 -178.2004 1.6139 -3.6158 175.9688 174.1729 -6.2424 -75.0823 46.9831 162.6481 94.345 -143.5897 -27.9246 -6.413 174.0357 -176.2511 4.1976 0.0691 -179.806 -179.5213 0.6036 0.047 -179.7531 179.6889 -0.1112 -179.2222 0.5487 179.4256 -0.4933 -66.9743 171.6549 53.3307 171.8105 50.4397 -67.8845 57.6419 -63.729 177.9469 74.491 -164.2553 -49.7271 -165.4608 -44.2071 70.3211 -49.279 71.9748 -173.4971 -0.1545 179.7338 -179.9096 -0.0213 -179.6471 0.5618 0.034 -179.7572 -68.7885 51.8772 171.0418 170.3069 -69.0274 50.1372 55.2513 175.917 -64.9185 179.8765 -0.1106 0.0177 -179.9693 -0.0458 -179.9619 179.7422 -0.1739 -0.0289 179.9704 179.9581 -0.0426 0.0446 -179.9546 179.9601 -0.0391 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00111 0.00190 0.00246 0.00312 0.00385 0.00427 0.00452 0.00515 0.01059 0.01219 0.01324 0.01581 0.01677 0.01757 0.01814 0.01932 0.02026 0.02410 0.02736 0.02974 0.02987 0.03304 0.03481 0.03765 0.03884 0.04014 0.04372 0.04407 0.04556 0.04651 0.04966 0.05404 0.05588 0.07322 0.07574 0.08334 0.08461 0.08529 0.09609 0.10578 0.10876 0.10986 0.11429 0.12011 0.12021 0.12138 0.12243 0.12275 0.12832 0.13636 0.14449 0.16008 0.16322 0.17238 0.18674 0.18754 0.19328 0.19346 0.19611 0.20986 0.21791 0.22247 0.22357 0.23379 0.23892 0.24639 0.25085 0.25647 0.26866 0.27388 0.28248 0.28673 0.30970 0.31964 0.32378 0.32580 0.32865 0.32932 0.32998 0.33122 0.33126 0.33391 0.33506 0.33678 0.34091 0.34494 0.35495 0.35615 0.35682 0.35933 0.36106 0.36788 0.37542 0.39315 0.39512 0.40348 0.41032 0.41911 0.43275 0.44926 0.46065 0.46491 0.48309 0.50395 0.50794 0.51400 0.54416 0.75538 0.81179 0.83806 0.90966 Angle between quadratic step and forces= 78.76 degrees. 1 2 0.00040315 0.00000009 0.00000005 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 2.30014 2.54775 2.71485 2.32259 2.67405 2.63271 2.74024 2.76059 2.53534 1.92952 2.62633 2.56686 1.91829 2.47944 2.58574 2.90108 2.90595 2.07185 2.06921 2.06425 2.06618 2.65106 2.62893 2.90151 2.07059 2.07436 2.62188 2.63918 2.03726 2.63545 2.04664 2.06114 2.06925 2.06721 2.64348 2.04747 2.04742 2.05640 2.06288 2.06286 2.01859 1.89380 2.15564 2.23322 2.10464 2.11712 2.04732 1.93140 2.27260 2.07916 2.06880 2.02537 1.85984 1.89395 1.89775 1.92254 1.85627 1.99917 1.88556 1.86177 1.90773 1.92418 1.88147 1.86207 2.31494 2.10616 2.01708 1.87963 1.90762 1.89092 1.91359 1.84712 1.86666 2.28334 2.13318 1.87083 2.15613 2.25622 2.07881 2.19967 2.00468 2.04594 2.10631 2.13092 2.04396 2.11480 2.12443 1.96656 1.93181 1.92938 1.87979 1.87437 1.87858 2.12661 2.07271 2.08386 2.11051 2.08351 2.08916 2.13201 1.91786 2.23332 1.83853 1.93201 1.93176 1.92940 1.92931 1.90253 0.00166 -3.13861 3.14144 -1.05578 1.05573 0.00325 3.13984 3.11275 -0.03384 -0.00252 3.13583 -3.11018 0.02817 -0.06311 3.07124 3.03989 -0.10895 -1.31043 0.82001 2.83875 1.64663 -2.50611 -0.48738 -0.11193 3.03750 -3.07616 0.07326 0.00121 -3.13821 -3.13324 0.01054 0.00082 -3.13728 3.13616 -0.00194 -3.12802 0.00958 3.13157 -0.00861 -1.16892 2.99594 0.93080 2.99866 0.88034 -1.18481 1.00604 -1.11228 3.10576 1.30011 -2.86680 -0.86790 -2.88784 -0.77156 1.22734 -0.86008 1.25620 -3.02810 -0.00270 3.13695 -3.14001 -0.00037 -3.13543 0.00980 0.00059 -3.13736 -1.20059 0.90543 2.98524 2.97242 -1.20476 0.87506 0.96432 3.07033 -1.13304 3.13944 -0.00193 0.00031 -3.14106 -0.00080 -3.14093 3.13709 -0.00303 -0.00050 3.14108 3.14086 -0.00074 0.00078 -3.14080 3.14090 -0.00068 0.00000 -0.00000 0.00000 0.00002 0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00003 -0.00000 -0.00005 0.00007 -0.00002 -0.00002 0.00001 -0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00000 0.00001 -0.00000 -0.00003 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 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-0.00000 0.00002 0.00000 0.00003 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00002 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 0.00001 0.00004 0.00001 0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00003 -0.00000 0.00001 -0.00000 -0.00003 -0.00001 0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00000 0.00004 -0.00003 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 -0.00002 -0.00001 0.00001 0.00001 0.00003 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 -0.00003 -0.00002 -0.00002 -0.00000 0.00004 0.00008 0.00003 0.00007 0.00018 0.00018 0.00020 0.00020 0.00011 0.00014 0.00012 0.00050 0.00053 0.00051 0.00021 0.00022 -0.00016 -0.00016 0.00001 0.00001 -0.00009 -0.00009 -0.00003 -0.00008 0.00006 0.00002 -0.00003 0.00002 -0.00001 -0.00001 0.00002 -0.00002 0.00002 0.00002 -0.00003 0.00001 0.00002 -0.00003 0.00001 -0.00043 -0.00041 -0.00043 -0.00041 -0.00039 -0.00042 -0.00044 -0.00042 -0.00044 0.00001 0.00001 -0.00000 -0.00000 -0.00002 -0.00001 0.00000 0.00001 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00004 -0.00003 -0.00003 -0.00003 -0.00000 0.00001 -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 2.30013 2.54774 2.71487 2.32262 2.67405 2.63266 2.74030 2.76057 2.53532 1.92953 2.62633 2.56688 1.91830 2.47947 2.58572 2.90105 2.90593 2.07186 2.06922 2.06427 2.06619 2.65108 2.62893 2.90150 2.07060 2.07437 2.62189 2.63918 2.03726 2.63545 2.04664 2.06114 2.06926 2.06721 2.64351 2.04747 2.04742 2.05640 2.06287 2.06286 2.01859 1.89382 2.15563 2.23323 2.10468 2.11713 2.04733 1.93139 2.27262 2.07916 2.06880 2.02538 1.85985 1.89396 1.89774 1.92253 1.85626 1.99916 1.88559 1.86177 1.90774 1.92418 1.88144 1.86206 2.31496 2.10615 2.01710 1.87961 1.90762 1.89093 1.91358 1.84711 1.86666 2.28334 2.13318 1.87084 2.15614 2.25620 2.07880 2.19971 2.00465 2.04595 2.10633 2.13090 2.04397 2.11479 2.12443 1.96656 1.93182 1.92937 1.87978 1.87437 1.87857 2.12662 2.07271 2.08386 2.11051 2.08352 2.08916 2.13200 1.91787 2.23332 1.83852 1.93200 1.93174 1.92941 1.92932 1.90256 0.00165 -3.13863 3.14144 -1.05580 1.05573 0.00321 3.13982 3.11273 -0.03385 -0.00248 3.13591 -3.11015 0.02824 -0.06292 3.07142 3.04009 -0.10875 -1.31032 0.82015 2.83886 1.64713 -2.50558 -0.48687 -0.11171 3.03771 -3.07632 0.07310 0.00122 -3.13819 -3.13333 0.01044 0.00079 -3.13736 3.13622 -0.00192 -3.12805 0.00960 3.13156 -0.00862 -1.16890 2.99592 0.93081 2.99868 0.88031 -1.18480 1.00606 -1.11231 3.10577 1.29968 -2.86721 -0.86834 -2.88825 -0.77195 1.22692 -0.86052 1.25578 -3.02854 -0.00268 3.13696 -3.14002 -0.00037 -3.13545 0.00979 0.00060 -3.13735 -1.20062 0.90539 2.98520 2.97237 -1.20480 0.87501 0.96429 3.07030 -1.13307 3.13944 -0.00192 0.00031 -3.14105 -0.00080 -3.14093 3.13709 -0.00304 -0.00050 3.14108 3.14086 -0.00075 0.00078 -3.14080 3.14089 -0.00069 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000017 0.000003 0.001539 0.000403 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.399086e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2172 1.3482 1.4366 1.2291 1.415 1.3932 1.4501 1.4608 1.3416 1.0211 1.3898 1.3583 1.0151 1.3121 1.3683 1.5352 1.5378 1.0964 1.095 1.0924 1.0934 1.4029 1.3912 1.5354 1.0957 1.0977 1.3874 1.3966 1.0781 1.3946 1.083 1.0907 1.095 1.0939 1.3989 1.0835 1.0834 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 38 115.657 108.5069 123.5093 127.9542 120.5867 121.3022 117.3029 110.6612 130.2104 119.1272 118.5335 116.045 106.5609 108.5152 108.733 110.1536 106.3565 114.5438 108.0344 106.6718 109.3048 110.2475 107.8004 106.689 132.6365 120.674 115.5701 107.6948 109.2986 108.3417 109.6406 105.8324 106.9519 130.8255 122.2224 107.1907 123.5373 129.2717 119.1068 126.032 114.8597 117.2239 120.6829 122.0929 117.1103 121.1691 121.7206 112.6755 110.6844 110.5451 107.704 107.3933 107.6348 121.846 118.7573 119.3966 120.9234 119.3763 119.7002 122.1549 109.8853 127.9598 105.3398 110.6962 110.6816 110.5466 110.5413 109.007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.0951 -179.8294 179.9915 -60.4919 60.4889 0.186 179.8996 178.3474 -1.939 -0.1446 179.6697 -178.2004 1.6139 -3.6158 175.9688 174.1729 -6.2424 -75.0823 46.9831 162.6481 94.345 -143.5897 -27.9246 -6.413 174.0357 -176.2511 4.1976 0.0691 -179.806 -179.5213 0.6036 0.047 -179.7531 179.6889 -0.1112 -179.2222 0.5487 179.4256 -0.4933 -66.9743 171.6549 53.3307 171.8105 50.4397 -67.8845 57.6419 -63.729 177.9469 74.491 -164.2553 -49.7271 -165.4608 -44.2071 70.3211 -49.279 71.9748 -173.4971 -0.1545 179.7338 -179.9096 -0.0213 -179.6471 0.5618 0.034 -179.7572 -68.7885 51.8772 171.0418 170.3069 -69.0274 50.1372 55.2513 175.917 -64.9185 179.8765 -0.1106 0.0177 -179.9693 -0.0458 -179.9619 179.7422 -0.1739 -0.0289 179.9704 179.9581 -0.0426 0.0446 -179.9546 179.9601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1713.9603781465 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 -0.0383558841 0.000000 6.263725 0.000000 6.322568 2.256558 0.000000 2.302469 4.606324 4.150133 0.000000 2.280954 4.336087 5.039106 2.353394 0.000000 4.493161 4.158703 2.661962 2.214624 4.186329 0.000000 4.212670 2.223717 2.334905 2.383740 2.705256 2.413053 0.000000 3.328997 5.942105 7.017163 4.437313 2.520713 6.316391 4.787725 0.000000 2.817020 5.277922 6.338825 3.723531 1.460839 5.638955 4.021006 1.535186 0.000000 2.826645 5.723106 4.775000 1.415045 3.681455 2.244226 3.538680 5.555727 4.950987 0.000000 4.434299 5.387223 6.655952 4.935437 3.189832 6.427432 4.682384 1.537765 2.606649 6.123559 0.000000 4.175737 5.489410 4.037620 2.260662 4.592411 1.389793 3.541581 6.602867 5.983164 1.402880 6.938412 0.000000 3.614734 3.446605 2.757194 1.393169 2.876154 1.358324 1.312064 5.063968 4.327005 2.279208 5.204660 2.260254 0.000000 1.217181 5.051464 5.182334 1.450071 1.341644 3.629635 3.010473 3.192001 2.434881 2.524019 4.007632 3.656780 2.555111 0.000000 2.893389 7.080607 6.154260 2.569921 4.482074 3.566464 4.873043 6.021056 5.524384 1.391168 6.798382 2.427898 3.651643 3.163564 0.000000 5.250608 6.677527 4.952353 3.590874 5.941745 2.525416 4.864374 7.874235 7.302778 2.443100 8.226800 1.387438 3.618438 4.918798 2.852471 0.000000 4.411660 4.620415 5.577581 4.293475 3.215504 5.406461 3.868440 2.600073 3.325970 5.399333 1.535411 5.992785 4.333185 3.787616 6.220772 7.231009 0.000000 4.273344 8.025736 6.773493 3.760705 5.839325 4.112101 5.886814 7.380706 6.918303 2.379802 8.098603 2.745976 4.591617 4.538699 1.396596 2.430414 7.408609 0.000000 5.265459 7.860443 6.277725 4.157020 6.452134 3.721850 5.889584 8.196241 7.689350 2.771538 8.729055 2.373497 4.585379 5.254941 2.443147 1.394622 7.850507 1.398871 0.000000 5.572562 1.348213 1.229061 3.614891 4.004826 2.829516 1.368314 5.925924 5.220873 4.561965 5.569299 4.184976 2.304113 4.376181 5.946517 5.338443 4.628536 6.792780 6.546552 0.000000 7.679560 1.436638 2.636678 5.915894 5.771598 5.095970 3.549328 7.280748 6.671009 6.919200 6.583663 6.480195 4.653656 6.466323 8.302137 7.530532 5.764997 9.136373 8.808186 2.357730 0.000000 4.037935 6.839320 8.044033 5.421199 3.414570 7.366781 5.800122 1.096377 2.125640 6.500077 2.156314 7.611359 6.102931 4.088651 6.846780 8.866395 3.506577 8.208853 9.111893 6.921188 8.149079 0.000000 2.779785 6.423548 7.180142 4.157401 2.750580 6.116665 4.980733 1.094978 2.150207 5.068808 2.173471 6.197657 4.986053 2.936756 5.352687 7.377041 2.786048 6.667706 7.560477 6.194946 7.787843 1.754189 0.000000 2.621596 6.160273 7.076392 4.031152 2.077341 6.100057 4.749747 2.158432 1.092356 5.086451 3.521767 6.252387 4.860368 2.633408 5.430795 7.500970 4.311138 6.816856 7.724584 6.009102 7.564181 2.380349 2.495794 0.000000 3.826801 4.993822 6.382949 4.406688 2.060578 6.101194 4.167497 2.171190 1.093375 5.724708 2.823136 6.628897 4.750135 3.283019 6.422728 7.986304 3.670617 7.805146 8.488548 5.194741 6.309103 2.510063 3.061477 1.766053 0.000000 5.161759 6.346339 7.604259 5.856531 4.211144 7.351278 5.712330 2.142325 3.498568 6.952272 1.095707 7.793836 6.182804 4.906518 7.517229 9.030848 2.148693 8.783964 9.461815 6.556038 7.468417 2.356948 2.556566 4.269834 3.730552 0.000000 5.095862 5.047310 6.635482 5.412999 3.448090 6.776260 4.743115 2.164583 2.785128 6.712054 1.097705 7.446307 5.499429 4.522133 7.500738 8.784883 2.166898 8.822478 9.390737 5.480613 6.160085 2.549782 3.071585 3.751520 2.556793 1.749805 0.000000 3.155164 3.317139 4.172679 2.455134 1.021060 3.790057 1.863254 3.131723 2.174063 3.869615 3.362043 4.492113 2.432514 2.024674 4.909988 5.878341 3.122653 6.187525 6.594323 3.067755 4.751980 4.061468 3.497801 2.953849 2.357220 4.446655 3.417627 0.000000 2.305795 7.507035 6.861121 2.902016 4.301610 4.394485 5.285569 5.537488 5.104101 2.151329 6.498167 3.407689 4.196029 2.972119 1.078071 3.930513 6.138914 2.170847 3.427416 6.488579 8.812092 6.246805 4.803004 4.852283 6.072662 7.152115 7.243182 4.931050 0.000000 6.250697 6.826122 4.859025 4.414418 6.726520 2.859300 5.271368 8.713889 8.132856 3.425690 8.942024 2.157169 4.145870 5.811679 3.935462 1.083034 7.847886 3.420222 2.169383 5.480480 7.494265 9.736841 8.269187 8.401979 8.744355 9.756748 9.445775 6.532459 5.013479 0.000000 4.181587 3.597185 4.542938 3.595053 2.658655 4.524521 2.805050 2.964660 3.162778 4.799855 2.199625 5.266635 3.406616 3.306708 5.797595 6.558122 1.090707 6.978178 7.306331 3.553123 4.812936 3.973518 3.228368 4.189172 3.418998 3.074283 2.510083 2.287407 5.847319 7.121710 0.000000 4.027551 5.283880 5.849824 4.051860 3.426032 5.235277 4.166941 2.811764 3.653379 4.942273 2.178125 5.598699 4.303296 3.605306 5.609097 6.739487 1.094999 6.733075 7.228279 5.033763 6.452313 3.739973 2.552153 4.482919 4.260585 2.551011 3.079024 3.530358 5.506789 7.408496 1.764950 0.000000 5.485472 4.783700 5.823689 5.194220 4.234119 6.008039 4.460899 3.528843 4.324233 6.256562 2.175557 6.695043 5.039424 4.833414 7.127267 7.884106 1.093919 8.243767 8.579953 4.951951 5.721759 4.299184 3.760435 5.337065 4.519400 2.427241 2.540957 3.994740 7.114170 8.402431 1.760577 1.766763 0.000000 4.780765 9.064309 7.855689 4.682191 6.596487 5.193924 6.899123 7.943864 7.546528 3.362569 8.763691 3.829376 5.619972 5.264061 2.140183 3.404372 8.164628 1.083476 2.149110 7.850821 10.200298 8.688244 7.153101 7.329230 8.482972 9.379922 9.540152 7.049844 2.490898 4.308256 7.825174 7.424732 9.020740 0.000000 6.287835 8.802946 7.090193 5.238654 7.534954 4.644340 6.901371 9.245918 8.762983 3.854830 9.771670 3.360631 5.609285 6.329830 3.415965 2.145051 8.861623 2.152334 1.083446 7.470699 9.675500 10.151246 8.576328 8.773583 9.569138 10.477072 10.451523 7.670992 4.314300 2.495639 8.335099 8.203739 9.556187 2.467507 0.000000 8.182938 2.018726 3.695456 6.622234 6.115979 6.047814 4.241564 7.375790 6.812190 7.733289 6.584621 7.416001 5.454365 6.982110 9.096528 8.524730 5.939024 10.013661 9.769550 3.233732 1.088200 8.146860 8.007150 7.732875 6.300107 7.416096 6.001786 5.109348 9.520922 8.539079 5.078241 6.759255 5.807867 11.062057 10.667805 0.000000 8.075640 2.089037 2.631636 6.193050 6.253010 5.156280 3.914259 8.007212 7.238878 7.090604 7.452423 6.531568 4.886931 6.861869 8.473179 7.487445 6.661681 9.220649 8.798059 2.662129 1.091627 8.878269 8.492176 8.042878 6.874249 8.388247 7.038296 5.244921 9.047695 7.361065 5.654446 7.295024 6.709885 10.291874 9.615006 1.791554 0.000000 8.030880 2.088852 2.632584 6.182233 6.260877 5.150575 3.912264 7.648131 7.206688 7.077087 6.826540 6.521227 4.880853 6.840649 8.457393 7.477429 5.816117 9.205379 8.785228 2.661884 1.091620 8.565021 8.063477 8.145026 6.951539 7.632855 6.505008 5.266722 9.029735 7.354015 4.931146 6.417022 5.631021 10.275240 9.602447 1.791492 1.777493 0.000000 5.466290 3.913558 1.989821 3.169324 4.920555 1.015118 2.686067 7.037213 6.365269 3.241184 6.983942 2.187146 2.053735 4.534899 4.524535 2.964962 5.872679 4.921922 4.307429 2.576949 4.598356 8.100077 6.916744 6.906069 6.712859 7.908983 7.240859 4.361860 5.392045 2.924584 4.936957 5.794927 6.332758 6.002963 5.100508 5.625882 4.556147 4.553271 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3431630 0.2532221 0.1586507 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= 1.43D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.34D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 589 589 589 589 589 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.397461352863 -989.397461353 1 9.853626134194e+02 -5.735419444595e+03 2.046737347560e+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= 780000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. Raff kept on since 75.81% of shell-pairs survive, threshold= 0.20 IRatSp=76. 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= 2.99D+02 1.00D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 7.20D+01 1.83D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 6.83D-01 9.06D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 3.55D-03 3.92D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 9.30D-06 2.47D-04. 101 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 1.53D-08 7.72D-06. 37 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 1.96D-11 3.86D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 2.47D-14 1.96D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-14 Solved reduced A of dimension 726 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 213.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 281.023 19.726 226.311 -13.722 10.665 133.402 387.942 32.762 342.112 -29.755 18.581 201.077 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27129.200S Wed Mar 16 18:09:22 2022 -19.16915 -19.11202 -19.10161 -14.39825 -14.38477 -14.33756 -14.31496 -10.32679 -10.31960 -10.31878 -10.23834 -10.23659 -10.22670 -10.20900 -10.19659 -10.18975 -10.18929 -10.18587 -10.16728 -10.16683 -10.15332 -1.11804 -1.08526 -1.05265 -1.02283 -0.95035 -0.93473 -0.92425 -0.86655 -0.79632 -0.77093 -0.76767 -0.73958 -0.73025 -0.69774 -0.66116 -0.65090 -0.63628 -0.60090 -0.59763 -0.57344 -0.55984 -0.55058 -0.54897 -0.52731 -0.51034 -0.49189 -0.48688 -0.48169 -0.47100 -0.46755 -0.45866 -0.45737 -0.44386 -0.43829 -0.43299 -0.42545 -0.41677 -0.41581 -0.39595 -0.38945 -0.37563 -0.37473 -0.37213 -0.37100 -0.34801 -0.34142 -0.33742 -0.33183 -0.32802 -0.31265 -0.30742 -0.29053 -0.27995 -0.26811 -0.25563 -0.23415 -0.04726 -0.02484 -0.00816 -0.00394 0.00429 0.00893 0.01652 0.02045 0.02229 0.02668 0.03767 0.03827 0.04059 0.04511 0.04626 0.04842 0.05389 0.06111 0.06247 0.06509 0.06990 0.07377 0.07651 0.07893 0.08304 0.08902 0.09299 0.09887 0.10143 0.10693 0.11037 0.11212 0.11737 0.12145 0.12265 0.12594 0.12815 0.13029 0.13492 0.14136 0.14588 0.14876 0.15005 0.15556 0.15665 0.15903 0.16199 0.16302 0.16812 0.17048 0.17481 0.17650 0.17683 0.18127 0.18367 0.18833 0.19162 0.19471 0.19664 0.19831 0.20124 0.20290 0.20788 0.21074 0.21150 0.21452 0.21742 0.21845 0.22407 0.23078 0.23285 0.23772 0.23957 0.24277 0.24536 0.24956 0.25292 0.25622 0.25895 0.26079 0.26729 0.27202 0.27425 0.27664 0.27994 0.28299 0.28936 0.29282 0.29632 0.29944 0.30514 0.30798 0.30992 0.31231 0.31353 0.31778 0.32265 0.32525 0.32866 0.33028 0.33668 0.34112 0.34528 0.34888 0.35209 0.35798 0.36294 0.36590 0.37687 0.38026 0.38575 0.39713 0.40192 0.40723 0.41285 0.42328 0.42850 0.43579 0.44705 0.45009 0.45205 0.46544 0.46652 0.47945 0.48583 0.49362 0.49824 0.50630 0.51194 0.51828 0.52212 0.52482 0.53407 0.53789 0.54244 0.54677 0.55889 0.56367 0.56924 0.57474 0.57563 0.59205 0.59618 0.60427 0.60752 0.60880 0.61419 0.62975 0.63473 0.63608 0.64264 0.64750 0.66018 0.66403 0.66790 0.67278 0.67698 0.68609 0.68863 0.69549 0.69779 0.70287 0.71151 0.71478 0.71653 0.72434 0.72690 0.73227 0.73642 0.74278 0.74557 0.75048 0.75477 0.76407 0.76651 0.78028 0.78087 0.79295 0.80299 0.81483 0.82647 0.83964 0.85311 0.85684 0.87098 0.87633 0.88657 0.89797 0.90053 0.90855 0.91627 0.92840 0.93186 0.93883 0.95612 0.96587 0.96822 0.97214 0.99540 0.99836 0.99974 1.00667 1.01348 1.01797 1.02723 1.03503 1.05184 1.05898 1.06486 1.07253 1.07957 1.08215 1.10415 1.11089 1.11656 1.12372 1.13415 1.13698 1.14095 1.14957 1.15560 1.16257 1.17587 1.18295 1.19189 1.20657 1.22153 1.22610 1.23922 1.26249 1.26907 1.30153 1.30817 1.31144 1.32085 1.33569 1.35249 1.36442 1.36935 1.38714 1.40851 1.41729 1.43011 1.43494 1.43773 1.45522 1.46614 1.49097 1.49780 1.51079 1.51969 1.52763 1.53050 1.54358 1.54468 1.54908 1.55326 1.55608 1.56213 1.57154 1.58096 1.58814 1.59656 1.60208 1.61215 1.62145 1.62669 1.62848 1.64390 1.64793 1.65780 1.66471 1.67360 1.68135 1.69335 1.70213 1.70332 1.71371 1.71909 1.72970 1.73795 1.73930 1.74297 1.74987 1.76332 1.77766 1.78481 1.78859 1.79977 1.81756 1.83853 1.84380 1.85847 1.86900 1.87170 1.87365 1.88587 1.88983 1.89378 1.90000 1.91240 1.92366 1.93777 1.94989 1.95843 1.98127 1.99275 2.00616 2.02109 2.02401 2.02973 2.05589 2.06978 2.09916 2.10574 2.11337 2.12312 2.13733 2.14222 2.15045 2.17391 2.17980 2.18861 2.19882 2.20455 2.22510 2.23115 2.24091 2.27660 2.28379 2.31319 2.32240 2.32677 2.34646 2.36792 2.38494 2.39528 2.39543 2.41839 2.42091 2.43215 2.44594 2.46696 2.47777 2.48518 2.49375 2.51310 2.51927 2.52199 2.53803 2.54241 2.54701 2.55491 2.56480 2.57739 2.59892 2.61110 2.62423 2.63914 2.66080 2.67022 2.67248 2.67541 2.68892 2.69509 2.70131 2.71944 2.72069 2.72565 2.73492 2.73738 2.75786 2.76233 2.77893 2.78237 2.78878 2.80794 2.81050 2.81654 2.82475 2.82906 2.84431 2.85043 2.85072 2.86386 2.87532 2.88000 2.88774 2.89663 2.91192 2.91394 2.92107 2.93595 2.95487 2.97075 2.98095 2.98498 3.00526 3.01498 3.03848 3.04502 3.05745 3.07130 3.09529 3.11842 3.14506 3.20321 3.22085 3.23727 3.27372 3.31664 3.32567 3.35705 3.35896 3.36840 3.38669 3.41799 3.43957 3.46598 3.49591 3.52894 3.55048 3.56925 3.61411 3.63662 3.64529 3.67358 3.71300 3.76748 3.77038 3.78054 3.81016 3.81971 3.83488 3.85322 3.88331 3.89536 3.89553 3.91328 3.92479 3.95229 3.96675 3.96950 4.03009 4.04370 4.06469 4.07427 4.12180 4.13170 4.21388 4.21952 4.35714 4.47149 4.70519 4.78519 4.83642 4.89773 4.95132 4.98468 5.06056 5.09319 5.10370 5.17481 5.27639 5.34199 5.34974 5.44628 5.71369 5.83385 5.89690 23.61842 23.82572 23.84043 23.87740 23.89427 23.91209 23.91667 23.93601 23.94589 23.96305 24.00089 24.05752 24.09273 24.18104 35.52230 35.64479 35.69893 35.72899 49.92792 50.01221 50.06257 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 -0.335354 -0.086976 -0.318010 -0.172221 -0.245159 -0.279059 -0.546220 -0.097260 -0.138203 1.032958 -0.302929 0.405234 0.298863 -0.038859 -0.541354 -0.672375 -0.464291 -0.423773 -0.187193 0.095048 -0.083614 0.132900 0.162268 0.164076 0.144760 0.135830 0.137137 0.389031 0.171128 0.120709 0.152612 0.140241 0.139655 0.132410 0.131232 0.156219 0.157700 0.157135 0.375703 -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 -0.335354 -0.086976 -0.318010 -0.172221 0.143873 0.096644 -0.546220 0.197908 0.170633 1.032958 -0.029962 0.405234 0.298863 -0.038859 -0.370227 -0.551666 -0.031783 -0.291363 -0.055961 0.095048 0.387440 -0.00000 8.79306906e-02 6.21857608e-01 1.30938362e-01 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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 -989.3974614 3.073E-9 5.263E-6 0.3183607 0.3382405 -989.0592209 -989.0582767 -989.1296904 9.2137216,-3.9224737,-5.2912479,-1.0160015,-2.1016181,-0.0747663 C01 [X(C14H18N4O3)] 0.0671717 0.610395 0.1857133 -0.8643536 -0.0950325 -0.0049589 -0.2483136 -1.1512653 -0.1539404 0.0205546 -0.141363 -0.3850945 -1.751315 -0.9397 -0.0022807 -0.6190119 -1.0144135 -0.0686757 0.055394 -0.0378816 -0.3098504 -0.7989344 0.2213724 0.1126419 -0.1446183 -1.3252411 -0.1851616 0.0267661 -0.2940283 -0.4248884 -1.1305518 0.2770745 0.1685896 0.0998992 -1.4577267 -0.2904516 0.1658189 -0.3719336 -0.1862405 -1.3154645 0.300198 0.0787224 0.1475597 -0.741823 -0.0257548 0.2596077 -0.0572722 -0.4696526 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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 CONF79 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 1713.9603781465 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 -0.0383558841 0.000000 6.263725 0.000000 6.322568 2.256558 0.000000 2.302469 4.606324 4.150133 0.000000 2.280954 4.336087 5.039106 2.353394 0.000000 4.493161 4.158703 2.661962 2.214624 4.186329 0.000000 4.212670 2.223717 2.334905 2.383740 2.705256 2.413053 0.000000 3.328997 5.942105 7.017163 4.437313 2.520713 6.316391 4.787725 0.000000 2.817020 5.277922 6.338825 3.723531 1.460839 5.638955 4.021006 1.535186 0.000000 2.826645 5.723106 4.775000 1.415045 3.681455 2.244226 3.538680 5.555727 4.950987 0.000000 4.434299 5.387223 6.655952 4.935437 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0.000000 5.265459 7.860443 6.277725 4.157020 6.452134 3.721850 5.889584 8.196241 7.689350 2.771538 8.729055 2.373497 4.585379 5.254941 2.443147 1.394622 7.850507 1.398871 0.000000 5.572562 1.348213 1.229061 3.614891 4.004826 2.829516 1.368314 5.925924 5.220873 4.561965 5.569299 4.184976 2.304113 4.376181 5.946517 5.338443 4.628536 6.792780 6.546552 0.000000 7.679560 1.436638 2.636678 5.915894 5.771598 5.095970 3.549328 7.280748 6.671009 6.919200 6.583663 6.480195 4.653656 6.466323 8.302137 7.530532 5.764997 9.136373 8.808186 2.357730 0.000000 4.037935 6.839320 8.044033 5.421199 3.414570 7.366781 5.800122 1.096377 2.125640 6.500077 2.156314 7.611359 6.102931 4.088651 6.846780 8.866395 3.506577 8.208853 9.111893 6.921188 8.149079 0.000000 2.779785 6.423548 7.180142 4.157401 2.750580 6.116665 4.980733 1.094978 2.150207 5.068808 2.173471 6.197657 4.986053 2.936756 5.352687 7.377041 2.786048 6.667706 7.560477 6.194946 7.787843 1.754189 0.000000 2.621596 6.160273 7.076392 4.031152 2.077341 6.100057 4.749747 2.158432 1.092356 5.086451 3.521767 6.252387 4.860368 2.633408 5.430795 7.500970 4.311138 6.816856 7.724584 6.009102 7.564181 2.380349 2.495794 0.000000 3.826801 4.993822 6.382949 4.406688 2.060578 6.101194 4.167497 2.171190 1.093375 5.724708 2.823136 6.628897 4.750135 3.283019 6.422728 7.986304 3.670617 7.805146 8.488548 5.194741 6.309103 2.510063 3.061477 1.766053 0.000000 5.161759 6.346339 7.604259 5.856531 4.211144 7.351278 5.712330 2.142325 3.498568 6.952272 1.095707 7.793836 6.182804 4.906518 7.517229 9.030848 2.148693 8.783964 9.461815 6.556038 7.468417 2.356948 2.556566 4.269834 3.730552 0.000000 5.095862 5.047310 6.635482 5.412999 3.448090 6.776260 4.743115 2.164583 2.785128 6.712054 1.097705 7.446307 5.499429 4.522133 7.500738 8.784883 2.166898 8.822478 9.390737 5.480613 6.160085 2.549782 3.071585 3.751520 2.556793 1.749805 0.000000 3.155164 3.317139 4.172679 2.455134 1.021060 3.790057 1.863254 3.131723 2.174063 3.869615 3.362043 4.492113 2.432514 2.024674 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2.811764 3.653379 4.942273 2.178125 5.598699 4.303296 3.605306 5.609097 6.739487 1.094999 6.733075 7.228279 5.033763 6.452313 3.739973 2.552153 4.482919 4.260585 2.551011 3.079024 3.530358 5.506789 7.408496 1.764950 0.000000 5.485472 4.783700 5.823689 5.194220 4.234119 6.008039 4.460899 3.528843 4.324233 6.256562 2.175557 6.695043 5.039424 4.833414 7.127267 7.884106 1.093919 8.243767 8.579953 4.951951 5.721759 4.299184 3.760435 5.337065 4.519400 2.427241 2.540957 3.994740 7.114170 8.402431 1.760577 1.766763 0.000000 4.780765 9.064309 7.855689 4.682191 6.596487 5.193924 6.899123 7.943864 7.546528 3.362569 8.763691 3.829376 5.619972 5.264061 2.140183 3.404372 8.164628 1.083476 2.149110 7.850821 10.200298 8.688244 7.153101 7.329230 8.482972 9.379922 9.540152 7.049844 2.490898 4.308256 7.825174 7.424732 9.020740 0.000000 6.287835 8.802946 7.090193 5.238654 7.534954 4.644340 6.901371 9.245918 8.762983 3.854830 9.771670 3.360631 5.609285 6.329830 3.415965 2.145051 8.861623 2.152334 1.083446 7.470699 9.675500 10.151246 8.576328 8.773583 9.569138 10.477072 10.451523 7.670992 4.314300 2.495639 8.335099 8.203739 9.556187 2.467507 0.000000 8.182938 2.018726 3.695456 6.622234 6.115979 6.047814 4.241564 7.375790 6.812190 7.733289 6.584621 7.416001 5.454365 6.982110 9.096528 8.524730 5.939024 10.013661 9.769550 3.233732 1.088200 8.146860 8.007150 7.732875 6.300107 7.416096 6.001786 5.109348 9.520922 8.539079 5.078241 6.759255 5.807867 11.062057 10.667805 0.000000 8.075640 2.089037 2.631636 6.193050 6.253010 5.156280 3.914259 8.007212 7.238878 7.090604 7.452423 6.531568 4.886931 6.861869 8.473179 7.487445 6.661681 9.220649 8.798059 2.662129 1.091627 8.878269 8.492176 8.042878 6.874249 8.388247 7.038296 5.244921 9.047695 7.361065 5.654446 7.295024 6.709885 10.291874 9.615006 1.791554 0.000000 8.030880 2.088852 2.632584 6.182233 6.260877 5.150575 3.912264 7.648131 7.206688 7.077087 6.826540 6.521227 4.880853 6.840649 8.457393 7.477429 5.816117 9.205379 8.785228 2.661884 1.091620 8.565021 8.063477 8.145026 6.951539 7.632855 6.505008 5.266722 9.029735 7.354015 4.931146 6.417022 5.631021 10.275240 9.602447 1.791492 1.777493 0.000000 5.466290 3.913558 1.989821 3.169324 4.920555 1.015118 2.686067 7.037213 6.365269 3.241184 6.983942 2.187146 2.053735 4.534899 4.524535 2.964962 5.872679 4.921922 4.307429 2.576949 4.598356 8.100077 6.916744 6.906069 6.712859 7.908983 7.240859 4.361860 5.392045 2.924584 4.936957 5.794927 6.332758 6.002963 5.100508 5.625882 4.556147 4.553271 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3431630 0.2532221 0.1586507 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= 1.43D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.34D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 589 589 589 589 589 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.397461352924 -989.397461353 1 9.853626139580e+02 -5.735419447732e+03 2.046737350159e+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. PT194.100S Wed Mar 16 18:09:47 2022 -19.16915 -19.11202 -19.10161 -14.39825 -14.38477 -14.33756 -14.31496 -10.32679 -10.31960 -10.31878 -10.23834 -10.23659 -10.22670 -10.20900 -10.19659 -10.18975 -10.18929 -10.18587 -10.16728 -10.16683 -10.15332 -1.11804 -1.08526 -1.05265 -1.02283 -0.95035 -0.93473 -0.92425 -0.86655 -0.79632 -0.77093 -0.76767 -0.73958 -0.73025 -0.69774 -0.66116 -0.65090 -0.63628 -0.60090 -0.59763 -0.57344 -0.55984 -0.55058 -0.54897 -0.52731 -0.51034 -0.49189 -0.48688 -0.48169 -0.47100 -0.46755 -0.45866 -0.45737 -0.44386 -0.43829 -0.43299 -0.42545 -0.41677 -0.41581 -0.39595 -0.38945 -0.37563 -0.37473 -0.37213 -0.37100 -0.34801 -0.34142 -0.33742 -0.33183 -0.32802 -0.31265 -0.30742 -0.29053 -0.27995 -0.26811 -0.25563 -0.23415 -0.04726 -0.02484 -0.00816 -0.00394 0.00429 0.00893 0.01652 0.02045 0.02229 0.02668 0.03767 0.03827 0.04059 0.04511 0.04626 0.04842 0.05389 0.06111 0.06247 0.06509 0.06990 0.07377 0.07651 0.07893 0.08304 0.08902 0.09299 0.09887 0.10143 0.10693 0.11037 0.11212 0.11737 0.12145 0.12265 0.12594 0.12815 0.13029 0.13492 0.14136 0.14588 0.14876 0.15005 0.15556 0.15665 0.15903 0.16199 0.16302 0.16812 0.17048 0.17481 0.17650 0.17683 0.18127 0.18367 0.18833 0.19162 0.19471 0.19664 0.19831 0.20124 0.20290 0.20788 0.21074 0.21150 0.21452 0.21742 0.21845 0.22407 0.23078 0.23285 0.23772 0.23957 0.24277 0.24536 0.24956 0.25292 0.25622 0.25895 0.26079 0.26729 0.27202 0.27425 0.27664 0.27994 0.28299 0.28936 0.29282 0.29632 0.29944 0.30514 0.30798 0.30992 0.31231 0.31353 0.31778 0.32265 0.32525 0.32866 0.33028 0.33668 0.34112 0.34528 0.34888 0.35209 0.35798 0.36294 0.36590 0.37687 0.38026 0.38575 0.39713 0.40192 0.40723 0.41285 0.42328 0.42850 0.43579 0.44705 0.45009 0.45205 0.46544 0.46652 0.47945 0.48583 0.49362 0.49824 0.50630 0.51195 0.51828 0.52212 0.52482 0.53407 0.53789 0.54244 0.54677 0.55889 0.56367 0.56924 0.57474 0.57563 0.59205 0.59618 0.60427 0.60752 0.60880 0.61419 0.62975 0.63473 0.63608 0.64264 0.64750 0.66018 0.66403 0.66790 0.67278 0.67698 0.68609 0.68863 0.69549 0.69779 0.70287 0.71151 0.71478 0.71653 0.72434 0.72690 0.73227 0.73642 0.74278 0.74557 0.75048 0.75477 0.76407 0.76651 0.78028 0.78087 0.79295 0.80299 0.81483 0.82647 0.83964 0.85311 0.85684 0.87098 0.87633 0.88657 0.89797 0.90053 0.90855 0.91627 0.92840 0.93186 0.93883 0.95612 0.96587 0.96822 0.97214 0.99540 0.99836 0.99974 1.00667 1.01348 1.01797 1.02723 1.03503 1.05184 1.05898 1.06486 1.07253 1.07957 1.08215 1.10415 1.11089 1.11656 1.12372 1.13415 1.13698 1.14095 1.14957 1.15560 1.16257 1.17587 1.18295 1.19189 1.20657 1.22153 1.22610 1.23922 1.26249 1.26907 1.30153 1.30817 1.31144 1.32085 1.33569 1.35249 1.36442 1.36935 1.38714 1.40851 1.41729 1.43011 1.43494 1.43773 1.45522 1.46614 1.49097 1.49780 1.51079 1.51969 1.52763 1.53050 1.54358 1.54468 1.54908 1.55326 1.55608 1.56213 1.57154 1.58096 1.58814 1.59656 1.60208 1.61215 1.62145 1.62669 1.62848 1.64390 1.64793 1.65780 1.66471 1.67360 1.68135 1.69335 1.70213 1.70332 1.71371 1.71909 1.72970 1.73795 1.73930 1.74297 1.74987 1.76332 1.77766 1.78481 1.78859 1.79977 1.81756 1.83853 1.84380 1.85847 1.86900 1.87170 1.87365 1.88587 1.88983 1.89378 1.90000 1.91240 1.92366 1.93777 1.94989 1.95843 1.98127 1.99275 2.00616 2.02109 2.02401 2.02973 2.05589 2.06978 2.09916 2.10574 2.11337 2.12312 2.13733 2.14222 2.15045 2.17391 2.17980 2.18861 2.19882 2.20455 2.22510 2.23115 2.24091 2.27660 2.28379 2.31319 2.32240 2.32677 2.34646 2.36792 2.38494 2.39528 2.39543 2.41839 2.42091 2.43215 2.44594 2.46696 2.47777 2.48518 2.49375 2.51310 2.51927 2.52199 2.53803 2.54241 2.54701 2.55491 2.56480 2.57739 2.59892 2.61110 2.62423 2.63914 2.66080 2.67022 2.67248 2.67541 2.68892 2.69509 2.70131 2.71944 2.72069 2.72565 2.73492 2.73738 2.75786 2.76233 2.77893 2.78237 2.78878 2.80794 2.81050 2.81654 2.82475 2.82906 2.84431 2.85043 2.85072 2.86386 2.87532 2.88000 2.88774 2.89663 2.91192 2.91394 2.92107 2.93595 2.95487 2.97075 2.98095 2.98498 3.00526 3.01498 3.03848 3.04502 3.05745 3.07130 3.09529 3.11842 3.14506 3.20321 3.22085 3.23727 3.27372 3.31664 3.32567 3.35705 3.35896 3.36840 3.38669 3.41799 3.43957 3.46598 3.49591 3.52894 3.55048 3.56925 3.61411 3.63662 3.64529 3.67358 3.71300 3.76748 3.77038 3.78054 3.81016 3.81971 3.83488 3.85322 3.88331 3.89536 3.89553 3.91328 3.92479 3.95229 3.96675 3.96950 4.03009 4.04370 4.06469 4.07427 4.12180 4.13170 4.21388 4.21952 4.35714 4.47149 4.70519 4.78519 4.83642 4.89773 4.95132 4.98468 5.06056 5.09319 5.10370 5.17481 5.27639 5.34199 5.34974 5.44628 5.71369 5.83385 5.89690 23.61842 23.82572 23.84043 23.87740 23.89427 23.91209 23.91667 23.93601 23.94589 23.96305 24.00089 24.05752 24.09273 24.18104 35.52230 35.64479 35.69893 35.72899 49.92792 50.01221 50.06257 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 -0.335354 -0.086976 -0.318010 -0.172221 -0.245158 -0.279059 -0.546220 -0.097260 -0.138203 1.032958 -0.302929 0.405234 0.298863 -0.038859 -0.541354 -0.672376 -0.464291 -0.423773 -0.187194 0.095048 -0.083614 0.132900 0.162268 0.164075 0.144760 0.135830 0.137137 0.389031 0.171128 0.120709 0.152612 0.140241 0.139655 0.132410 0.131233 0.156219 0.157700 0.157135 0.375703 -0.00000 0.2235 1.5806 0.3328 1.6306 -107.9370 -125.2721 -126.9943 -2.0913 -3.2254 -0.1237 12.1308 -5.2043 -6.9265 -2.0913 -3.2254 -0.1237 -11.7431 44.9070 -8.5570 37.6891 25.3774 6.2411 20.0897 6.9683 -2.2233 -0.9739 -4806.5083 -3575.8223 -559.9370 121.5723 -91.5127 130.0670 -21.3859 5.7776 8.2728 -1233.7929 -1003.6449 -679.0351 31.4881 -31.9123 3.1069 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR PAULAPLA 16-Mar-2022 0 Wavefunction benomyl CONF79 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.3974614 RMSD=5.834e-09 Dipole=0.0671749,0.6103928,0.1857116 Quadrupole=9.2137218,-3.9224878,-5.291234,-1.0159838,-2.101617,-0.0747745 PG=C01 [X(C14H18N4O3)] 0 -0.4030684721 -2.6522639402 -0.8786296086 0 2.5971344899 2.7841885069 -0.0552136937 0 0.5042516039 3.4630943941 0.4457659483 0 -0.6946391272 -0.4199317439 -0.395884648 0 1.4088269529 -1.2735787845 -1.0165146123 0 -1.3758825222 1.5903712387 0.2358977516 0 0.9727808904 1.2743405804 -0.2187784979 0 2.7827333045 -3.155017028 -0.0539306291 0 2.3667427741 -2.3425044786 -1.2882604122 0 -2.0923294125 -0.493818287 -0.1876667569 0 3.6029988804 -2.4008451953 1.0058376899 0 -2.5087126127 0.785690467 0.2092638141 0 -0.2753173773 0.8807056991 -0.124900356 0 0.1181040534 -1.5563839606 -0.7839959901 0 -3.0098161033 -1.5322500818 -0.3110576778 0 -3.8350171112 1.0768393187 0.4941040636 0 2.8137901254 -1.4092255395 1.872628281 0 -4.345654232 -1.2418804063 -0.0252233149 0 -4.7549110882 0.0359449491 0.3703934911 0 1.2731388659 2.5736539984 0.0875763003 0 3.0508534926 4.114831474 0.2405181145 0 3.3755107163 -4.000798934 -0.4217777254 0 1.8829410769 -3.5832907655 0.39986776 0 1.9247848854 -3.0123260315 -2.0293777795 0 3.2419477686 -1.8711294593 -1.7435516884 0 4.0610662285 -3.1465079842 1.6651826566 0 4.4369404048 -1.8809242599 0.5167772579 0 1.717857416 -0.3166245889 -0.839588002 0 -2.6894076027 -2.5165364512 -0.6123139726 0 -4.1377163379 2.07109176 0.7987298369 0 2.4677478162 -0.5414808939 1.3096760754 0 1.9351919616 -1.8933416004 2.3116273875 0 3.4339070435 -1.0397237769 2.6945669112 0 -5.081214537 -2.0325896051 -0.1126869869 0 -5.8005129999 0.2224810726 0.5843459438 0 4.1259007259 4.0963349297 0.0728569806 0 2.5726157445 4.8410906591 -0.419394922 0 2.8292723902 4.3762857614 1.276943591 0 -1.2738421008 2.5705483584 0.4794235212 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 CONF79 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 1713.9603781465 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 -0.0383558841 0.000000 6.263725 0.000000 6.322568 2.256558 0.000000 2.302469 4.606324 4.150133 0.000000 2.280954 4.336087 5.039106 2.353394 0.000000 4.493161 4.158703 2.661962 2.214624 4.186329 0.000000 4.212670 2.223717 2.334905 2.383740 2.705256 2.413053 0.000000 3.328997 5.942105 7.017163 4.437313 2.520713 6.316391 4.787725 0.000000 2.817020 5.277922 6.338825 3.723531 1.460839 5.638955 4.021006 1.535186 0.000000 2.826645 5.723106 4.775000 1.415045 3.681455 2.244226 3.538680 5.555727 4.950987 0.000000 4.434299 5.387223 6.655952 4.935437 3.189832 6.427432 4.682384 1.537765 2.606649 6.123559 0.000000 4.175737 5.489410 4.037620 2.260662 4.592411 1.389793 3.541581 6.602867 5.983164 1.402880 6.938412 0.000000 3.614734 3.446605 2.757194 1.393169 2.876154 1.358324 1.312064 5.063968 4.327005 2.279208 5.204660 2.260254 0.000000 1.217181 5.051464 5.182334 1.450071 1.341644 3.629635 3.010473 3.192001 2.434881 2.524019 4.007632 3.656780 2.555111 0.000000 2.893389 7.080607 6.154260 2.569921 4.482074 3.566464 4.873043 6.021056 5.524384 1.391168 6.798382 2.427898 3.651643 3.163564 0.000000 5.250608 6.677527 4.952353 3.590874 5.941745 2.525416 4.864374 7.874235 7.302778 2.443100 8.226800 1.387438 3.618438 4.918798 2.852471 0.000000 4.411660 4.620415 5.577581 4.293475 3.215504 5.406461 3.868440 2.600073 3.325970 5.399333 1.535411 5.992785 4.333185 3.787616 6.220772 7.231009 0.000000 4.273344 8.025736 6.773493 3.760705 5.839325 4.112101 5.886814 7.380706 6.918303 2.379802 8.098603 2.745976 4.591617 4.538699 1.396596 2.430414 7.408609 0.000000 5.265459 7.860443 6.277725 4.157020 6.452134 3.721850 5.889584 8.196241 7.689350 2.771538 8.729055 2.373497 4.585379 5.254941 2.443147 1.394622 7.850507 1.398871 0.000000 5.572562 1.348213 1.229061 3.614891 4.004826 2.829516 1.368314 5.925924 5.220873 4.561965 5.569299 4.184976 2.304113 4.376181 5.946517 5.338443 4.628536 6.792780 6.546552 0.000000 7.679560 1.436638 2.636678 5.915894 5.771598 5.095970 3.549328 7.280748 6.671009 6.919200 6.583663 6.480195 4.653656 6.466323 8.302137 7.530532 5.764997 9.136373 8.808186 2.357730 0.000000 4.037935 6.839320 8.044033 5.421199 3.414570 7.366781 5.800122 1.096377 2.125640 6.500077 2.156314 7.611359 6.102931 4.088651 6.846780 8.866395 3.506577 8.208853 9.111893 6.921188 8.149079 0.000000 2.779785 6.423548 7.180142 4.157401 2.750580 6.116665 4.980733 1.094978 2.150207 5.068808 2.173471 6.197657 4.986053 2.936756 5.352687 7.377041 2.786048 6.667706 7.560477 6.194946 7.787843 1.754189 0.000000 2.621596 6.160273 7.076392 4.031152 2.077341 6.100057 4.749747 2.158432 1.092356 5.086451 3.521767 6.252387 4.860368 2.633408 5.430795 7.500970 4.311138 6.816856 7.724584 6.009102 7.564181 2.380349 2.495794 0.000000 3.826801 4.993822 6.382949 4.406688 2.060578 6.101194 4.167497 2.171190 1.093375 5.724708 2.823136 6.628897 4.750135 3.283019 6.422728 7.986304 3.670617 7.805146 8.488548 5.194741 6.309103 2.510063 3.061477 1.766053 0.000000 5.161759 6.346339 7.604259 5.856531 4.211144 7.351278 5.712330 2.142325 3.498568 6.952272 1.095707 7.793836 6.182804 4.906518 7.517229 9.030848 2.148693 8.783964 9.461815 6.556038 7.468417 2.356948 2.556566 4.269834 3.730552 0.000000 5.095862 5.047310 6.635482 5.412999 3.448090 6.776260 4.743115 2.164583 2.785128 6.712054 1.097705 7.446307 5.499429 4.522133 7.500738 8.784883 2.166898 8.822478 9.390737 5.480613 6.160085 2.549782 3.071585 3.751520 2.556793 1.749805 0.000000 3.155164 3.317139 4.172679 2.455134 1.021060 3.790057 1.863254 3.131723 2.174063 3.869615 3.362043 4.492113 2.432514 2.024674 4.909988 5.878341 3.122653 6.187525 6.594323 3.067755 4.751980 4.061468 3.497801 2.953849 2.357220 4.446655 3.417627 0.000000 2.305795 7.507035 6.861121 2.902016 4.301610 4.394485 5.285569 5.537488 5.104101 2.151329 6.498167 3.407689 4.196029 2.972119 1.078071 3.930513 6.138914 2.170847 3.427416 6.488579 8.812092 6.246805 4.803004 4.852283 6.072662 7.152115 7.243182 4.931050 0.000000 6.250697 6.826122 4.859025 4.414418 6.726520 2.859300 5.271368 8.713889 8.132856 3.425690 8.942024 2.157169 4.145870 5.811679 3.935462 1.083034 7.847886 3.420222 2.169383 5.480480 7.494265 9.736841 8.269187 8.401979 8.744355 9.756748 9.445775 6.532459 5.013479 0.000000 4.181587 3.597185 4.542938 3.595053 2.658655 4.524521 2.805050 2.964660 3.162778 4.799855 2.199625 5.266635 3.406616 3.306708 5.797595 6.558122 1.090707 6.978178 7.306331 3.553123 4.812936 3.973518 3.228368 4.189172 3.418998 3.074283 2.510083 2.287407 5.847319 7.121710 0.000000 4.027551 5.283880 5.849824 4.051860 3.426032 5.235277 4.166941 2.811764 3.653379 4.942273 2.178125 5.598699 4.303296 3.605306 5.609097 6.739487 1.094999 6.733075 7.228279 5.033763 6.452313 3.739973 2.552153 4.482919 4.260585 2.551011 3.079024 3.530358 5.506789 7.408496 1.764950 0.000000 5.485472 4.783700 5.823689 5.194220 4.234119 6.008039 4.460899 3.528843 4.324233 6.256562 2.175557 6.695043 5.039424 4.833414 7.127267 7.884106 1.093919 8.243767 8.579953 4.951951 5.721759 4.299184 3.760435 5.337065 4.519400 2.427241 2.540957 3.994740 7.114170 8.402431 1.760577 1.766763 0.000000 4.780765 9.064309 7.855689 4.682191 6.596487 5.193924 6.899123 7.943864 7.546528 3.362569 8.763691 3.829376 5.619972 5.264061 2.140183 3.404372 8.164628 1.083476 2.149110 7.850821 10.200298 8.688244 7.153101 7.329230 8.482972 9.379922 9.540152 7.049844 2.490898 4.308256 7.825174 7.424732 9.020740 0.000000 6.287835 8.802946 7.090193 5.238654 7.534954 4.644340 6.901371 9.245918 8.762983 3.854830 9.771670 3.360631 5.609285 6.329830 3.415965 2.145051 8.861623 2.152334 1.083446 7.470699 9.675500 10.151246 8.576328 8.773583 9.569138 10.477072 10.451523 7.670992 4.314300 2.495639 8.335099 8.203739 9.556187 2.467507 0.000000 8.182938 2.018726 3.695456 6.622234 6.115979 6.047814 4.241564 7.375790 6.812190 7.733289 6.584621 7.416001 5.454365 6.982110 9.096528 8.524730 5.939024 10.013661 9.769550 3.233732 1.088200 8.146860 8.007150 7.732875 6.300107 7.416096 6.001786 5.109348 9.520922 8.539079 5.078241 6.759255 5.807867 11.062057 10.667805 0.000000 8.075640 2.089037 2.631636 6.193050 6.253010 5.156280 3.914259 8.007212 7.238878 7.090604 7.452423 6.531568 4.886931 6.861869 8.473179 7.487445 6.661681 9.220649 8.798059 2.662129 1.091627 8.878269 8.492176 8.042878 6.874249 8.388247 7.038296 5.244921 9.047695 7.361065 5.654446 7.295024 6.709885 10.291874 9.615006 1.791554 0.000000 8.030880 2.088852 2.632584 6.182233 6.260877 5.150575 3.912264 7.648131 7.206688 7.077087 6.826540 6.521227 4.880853 6.840649 8.457393 7.477429 5.816117 9.205379 8.785228 2.661884 1.091620 8.565021 8.063477 8.145026 6.951539 7.632855 6.505008 5.266722 9.029735 7.354015 4.931146 6.417022 5.631021 10.275240 9.602447 1.791492 1.777493 0.000000 5.466290 3.913558 1.989821 3.169324 4.920555 1.015118 2.686067 7.037213 6.365269 3.241184 6.983942 2.187146 2.053735 4.534899 4.524535 2.964962 5.872679 4.921922 4.307429 2.576949 4.598356 8.100077 6.916744 6.906069 6.712859 7.908983 7.240859 4.361860 5.392045 2.924584 4.936957 5.794927 6.332758 6.002963 5.100508 5.625882 4.556147 4.553271 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3431630 0.2532221 0.1586507 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= 1.43D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.34D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 589 589 589 589 589 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.397461352923 -989.397461353 1 9.853626139580e+02 -5.735419447732e+03 2.046737350159e+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 4.5610 271.84 0.3611 0.000 76 79 -0.13570 77 78 0.67632 -989.229848131 2 Singlet-A 4.9389 251.04 0.0282 0.000 76 78 0.42758 77 78 -0.10970 77 79 0.52631 3 Singlet-A 5.1034 242.94 0.0250 0.000 74 78 0.56746 74 80 0.12777 75 78 -0.17367 76 78 -0.24904 77 79 0.18318 77 80 -0.10819 4 Singlet-A 5.1521 240.65 0.0765 0.000 74 78 0.36145 75 78 0.14513 76 78 0.43442 76 80 0.12757 77 79 -0.27175 77 80 0.21703 5 Singlet-A 5.4125 229.07 0.0374 0.000 75 78 0.60614 76 80 -0.10349 77 80 -0.30588 6 Singlet-A 5.5391 223.83 0.0002 0.000 77 81 0.68005 77 82 0.12301 77 84 0.11223 7 Singlet-A 5.5873 221.90 0.2842 0.000 75 78 0.16546 76 78 -0.14984 76 79 0.42009 77 79 0.25045 77 80 0.42084 8 Singlet-A 5.6749 218.48 0.0002 0.000 73 78 0.62541 73 79 -0.25635 9 Singlet-A 5.8797 210.87 0.0072 0.000 77 82 0.63261 77 83 0.23309 77 84 -0.17476 10 Singlet-A 5.9528 208.28 0.1160 0.000 73 78 -0.14667 75 78 -0.14387 75 79 0.38197 76 78 0.10183 76 79 0.45627 77 80 -0.25111 PT11456.100S Wed Mar 16 18:33:42 2022 -19.16915 -19.11202 -19.10161 -14.39825 -14.38477 -14.33756 -14.31496 -10.32679 -10.31960 -10.31878 -10.23834 -10.23659 -10.22670 -10.20900 -10.19659 -10.18975 -10.18929 -10.18587 -10.16728 -10.16683 -10.15332 -1.11804 -1.08526 -1.05265 -1.02283 -0.95035 -0.93473 -0.92425 -0.86655 -0.79632 -0.77093 -0.76767 -0.73958 -0.73025 -0.69774 -0.66116 -0.65090 -0.63628 -0.60090 -0.59763 -0.57344 -0.55984 -0.55058 -0.54897 -0.52731 -0.51034 -0.49189 -0.48688 -0.48169 -0.47100 -0.46755 -0.45866 -0.45737 -0.44386 -0.43829 -0.43299 -0.42545 -0.41677 -0.41581 -0.39595 -0.38945 -0.37563 -0.37473 -0.37213 -0.37100 -0.34801 -0.34142 -0.33742 -0.33183 -0.32802 -0.31265 -0.30742 -0.29053 -0.27995 -0.26811 -0.25563 -0.23415 -0.04726 -0.02484 -0.00816 -0.00394 0.00429 0.00893 0.01652 0.02045 0.02229 0.02668 0.03767 0.03827 0.04059 0.04511 0.04626 0.04842 0.05389 0.06111 0.06247 0.06509 0.06990 0.07377 0.07651 0.07893 0.08304 0.08902 0.09299 0.09887 0.10143 0.10693 0.11037 0.11212 0.11737 0.12145 0.12265 0.12594 0.12815 0.13029 0.13492 0.14136 0.14588 0.14876 0.15005 0.15556 0.15665 0.15903 0.16199 0.16302 0.16812 0.17048 0.17481 0.17650 0.17683 0.18127 0.18367 0.18833 0.19162 0.19471 0.19664 0.19831 0.20124 0.20290 0.20788 0.21074 0.21150 0.21452 0.21742 0.21845 0.22407 0.23078 0.23285 0.23772 0.23957 0.24277 0.24536 0.24956 0.25292 0.25622 0.25895 0.26079 0.26729 0.27202 0.27425 0.27664 0.27994 0.28299 0.28936 0.29282 0.29632 0.29944 0.30514 0.30798 0.30992 0.31231 0.31353 0.31778 0.32265 0.32525 0.32866 0.33028 0.33668 0.34112 0.34528 0.34888 0.35209 0.35798 0.36294 0.36590 0.37687 0.38026 0.38575 0.39713 0.40192 0.40723 0.41285 0.42328 0.42850 0.43579 0.44705 0.45009 0.45205 0.46544 0.46652 0.47945 0.48583 0.49362 0.49824 0.50630 0.51195 0.51828 0.52212 0.52482 0.53407 0.53789 0.54244 0.54677 0.55889 0.56367 0.56924 0.57474 0.57563 0.59205 0.59618 0.60427 0.60752 0.60880 0.61419 0.62975 0.63473 0.63608 0.64264 0.64750 0.66018 0.66403 0.66790 0.67278 0.67698 0.68609 0.68863 0.69549 0.69779 0.70287 0.71151 0.71478 0.71653 0.72434 0.72690 0.73227 0.73642 0.74278 0.74557 0.75048 0.75477 0.76407 0.76651 0.78028 0.78087 0.79295 0.80299 0.81483 0.82647 0.83964 0.85311 0.85684 0.87098 0.87633 0.88657 0.89797 0.90053 0.90855 0.91627 0.92840 0.93186 0.93883 0.95612 0.96587 0.96822 0.97214 0.99540 0.99836 0.99974 1.00667 1.01348 1.01797 1.02723 1.03503 1.05184 1.05898 1.06486 1.07253 1.07957 1.08215 1.10415 1.11089 1.11656 1.12372 1.13415 1.13698 1.14095 1.14957 1.15560 1.16257 1.17587 1.18295 1.19189 1.20657 1.22153 1.22610 1.23922 1.26249 1.26907 1.30153 1.30817 1.31144 1.32085 1.33569 1.35249 1.36442 1.36935 1.38714 1.40851 1.41729 1.43011 1.43494 1.43773 1.45522 1.46614 1.49097 1.49780 1.51079 1.51969 1.52763 1.53050 1.54358 1.54468 1.54908 1.55326 1.55608 1.56213 1.57154 1.58096 1.58814 1.59656 1.60208 1.61215 1.62145 1.62669 1.62848 1.64390 1.64793 1.65780 1.66471 1.67360 1.68135 1.69335 1.70213 1.70332 1.71371 1.71909 1.72970 1.73795 1.73930 1.74297 1.74987 1.76332 1.77766 1.78481 1.78859 1.79977 1.81756 1.83853 1.84380 1.85847 1.86900 1.87170 1.87365 1.88587 1.88983 1.89378 1.90000 1.91240 1.92366 1.93777 1.94989 1.95843 1.98127 1.99275 2.00616 2.02109 2.02401 2.02973 2.05589 2.06978 2.09916 2.10574 2.11337 2.12312 2.13733 2.14222 2.15045 2.17391 2.17980 2.18861 2.19882 2.20455 2.22510 2.23115 2.24091 2.27660 2.28379 2.31319 2.32240 2.32677 2.34646 2.36792 2.38494 2.39528 2.39543 2.41839 2.42091 2.43215 2.44594 2.46696 2.47777 2.48518 2.49375 2.51310 2.51927 2.52199 2.53803 2.54241 2.54701 2.55491 2.56480 2.57739 2.59892 2.61110 2.62423 2.63914 2.66080 2.67022 2.67248 2.67541 2.68892 2.69509 2.70131 2.71944 2.72069 2.72565 2.73492 2.73738 2.75786 2.76233 2.77893 2.78237 2.78878 2.80794 2.81050 2.81654 2.82475 2.82906 2.84431 2.85043 2.85072 2.86386 2.87532 2.88000 2.88774 2.89663 2.91192 2.91394 2.92107 2.93595 2.95487 2.97075 2.98095 2.98498 3.00526 3.01498 3.03848 3.04502 3.05745 3.07130 3.09529 3.11842 3.14506 3.20321 3.22085 3.23727 3.27372 3.31664 3.32567 3.35705 3.35896 3.36840 3.38669 3.41799 3.43957 3.46598 3.49591 3.52894 3.55048 3.56925 3.61411 3.63662 3.64529 3.67358 3.71300 3.76748 3.77038 3.78054 3.81016 3.81971 3.83488 3.85322 3.88331 3.89536 3.89553 3.91328 3.92479 3.95229 3.96675 3.96950 4.03009 4.04370 4.06469 4.07427 4.12180 4.13170 4.21388 4.21952 4.35714 4.47149 4.70519 4.78519 4.83642 4.89773 4.95132 4.98468 5.06056 5.09319 5.10370 5.17481 5.27639 5.34199 5.34974 5.44628 5.71369 5.83385 5.89690 23.61842 23.82572 23.84043 23.87740 23.89427 23.91209 23.91667 23.93601 23.94589 23.96305 24.00089 24.05752 24.09273 24.18104 35.52230 35.64479 35.69893 35.72899 49.92792 50.01221 50.06257 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 -0.335354 -0.086976 -0.318010 -0.172221 -0.245158 -0.279059 -0.546220 -0.097260 -0.138203 1.032958 -0.302929 0.405234 0.298863 -0.038859 -0.541354 -0.672376 -0.464291 -0.423773 -0.187194 0.095048 -0.083614 0.132900 0.162268 0.164075 0.144760 0.135830 0.137137 0.389031 0.171128 0.120709 0.152612 0.140241 0.139655 0.132410 0.131233 0.156219 0.157700 0.157135 0.375703 -0.00000 0.2235 1.5806 0.3328 1.6306 -107.9370 -125.2721 -126.9943 -2.0913 -3.2254 -0.1237 12.1308 -5.2043 -6.9265 -2.0913 -3.2254 -0.1237 -11.7431 44.9070 -8.5570 37.6891 25.3774 6.2411 20.0897 6.9683 -2.2233 -0.9739 -4806.5083 -3575.8223 -559.9370 121.5723 -91.5127 130.0670 -21.3859 5.7776 8.2728 -1233.7929 -1003.6449 -679.0351 31.4881 -31.9123 3.1069 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR PAULAPLA 16-Mar-2022 0 Electronic spectrum benomyl CONF79 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.3974614 RMSD=5.541e-09 PG=C01 [X(C14H18N4O3)] 0 -0.4030684721 -2.6522639402 -0.8786296086 0 2.5971344899 2.7841885069 -0.0552136937 0 0.5042516039 3.4630943941 0.4457659483 0 -0.6946391272 -0.4199317439 -0.395884648 0 1.4088269529 -1.2735787845 -1.0165146123 0 -1.3758825222 1.5903712387 0.2358977516 0 0.9727808904 1.2743405804 -0.2187784979 0 2.7827333045 -3.155017028 -0.0539306291 0 2.3667427741 -2.3425044786 -1.2882604122 0 -2.0923294125 -0.493818287 -0.1876667569 0 3.6029988804 -2.4008451953 1.0058376899 0 -2.5087126127 0.785690467 0.2092638141 0 -0.2753173773 0.8807056991 -0.124900356 0 0.1181040534 -1.5563839606 -0.7839959901 0 -3.0098161033 -1.5322500818 -0.3110576778 0 -3.8350171112 1.0768393187 0.4941040636 0 2.8137901254 -1.4092255395 1.872628281 0 -4.345654232 -1.2418804063 -0.0252233149 0 -4.7549110882 0.0359449491 0.3703934911 0 1.2731388659 2.5736539984 0.0875763003 0 3.0508534926 4.114831474 0.2405181145 0 3.3755107163 -4.000798934 -0.4217777254 0 1.8829410769 -3.5832907655 0.39986776 0 1.9247848854 -3.0123260315 -2.0293777795 0 3.2419477686 -1.8711294593 -1.7435516884 0 4.0610662285 -3.1465079842 1.6651826566 0 4.4369404048 -1.8809242599 0.5167772579 0 1.717857416 -0.3166245889 -0.839588002 0 -2.6894076027 -2.5165364512 -0.6123139726 0 -4.1377163379 2.07109176 0.7987298369 0 2.4677478162 -0.5414808939 1.3096760754 0 1.9351919616 -1.8933416004 2.3116273875 0 3.4339070435 -1.0397237769 2.6945669112 0 -5.081214537 -2.0325896051 -0.1126869869 0 -5.8005129999 0.2224810726 0.5843459438 0 4.1259007259 4.0963349297 0.0728569806 0 2.5726157445 4.8410906591 -0.419394922 0 2.8292723902 4.3762857614 1.276943591 0 -1.2738421008 2.5705483584 0.4794235212 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 CONF79 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 1713.9603781465 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 -0.0383558841 0.000000 6.263725 0.000000 6.322568 2.256558 0.000000 2.302469 4.606324 4.150133 0.000000 2.280954 4.336087 5.039106 2.353394 0.000000 4.493161 4.158703 2.661962 2.214624 4.186329 0.000000 4.212670 2.223717 2.334905 2.383740 2.705256 2.413053 0.000000 3.328997 5.942105 7.017163 4.437313 2.520713 6.316391 4.787725 0.000000 2.817020 5.277922 6.338825 3.723531 1.460839 5.638955 4.021006 1.535186 0.000000 2.826645 5.723106 4.775000 1.415045 3.681455 2.244226 3.538680 5.555727 4.950987 0.000000 4.434299 5.387223 6.655952 4.935437 3.189832 6.427432 4.682384 1.537765 2.606649 6.123559 0.000000 4.175737 5.489410 4.037620 2.260662 4.592411 1.389793 3.541581 6.602867 5.983164 1.402880 6.938412 0.000000 3.614734 3.446605 2.757194 1.393169 2.876154 1.358324 1.312064 5.063968 4.327005 2.279208 5.204660 2.260254 0.000000 1.217181 5.051464 5.182334 1.450071 1.341644 3.629635 3.010473 3.192001 2.434881 2.524019 4.007632 3.656780 2.555111 0.000000 2.893389 7.080607 6.154260 2.569921 4.482074 3.566464 4.873043 6.021056 5.524384 1.391168 6.798382 2.427898 3.651643 3.163564 0.000000 5.250608 6.677527 4.952353 3.590874 5.941745 2.525416 4.864374 7.874235 7.302778 2.443100 8.226800 1.387438 3.618438 4.918798 2.852471 0.000000 4.411660 4.620415 5.577581 4.293475 3.215504 5.406461 3.868440 2.600073 3.325970 5.399333 1.535411 5.992785 4.333185 3.787616 6.220772 7.231009 0.000000 4.273344 8.025736 6.773493 3.760705 5.839325 4.112101 5.886814 7.380706 6.918303 2.379802 8.098603 2.745976 4.591617 4.538699 1.396596 2.430414 7.408609 0.000000 5.265459 7.860443 6.277725 4.157020 6.452134 3.721850 5.889584 8.196241 7.689350 2.771538 8.729055 2.373497 4.585379 5.254941 2.443147 1.394622 7.850507 1.398871 0.000000 5.572562 1.348213 1.229061 3.614891 4.004826 2.829516 1.368314 5.925924 5.220873 4.561965 5.569299 4.184976 2.304113 4.376181 5.946517 5.338443 4.628536 6.792780 6.546552 0.000000 7.679560 1.436638 2.636678 5.915894 5.771598 5.095970 3.549328 7.280748 6.671009 6.919200 6.583663 6.480195 4.653656 6.466323 8.302137 7.530532 5.764997 9.136373 8.808186 2.357730 0.000000 4.037935 6.839320 8.044033 5.421199 3.414570 7.366781 5.800122 1.096377 2.125640 6.500077 2.156314 7.611359 6.102931 4.088651 6.846780 8.866395 3.506577 8.208853 9.111893 6.921188 8.149079 0.000000 2.779785 6.423548 7.180142 4.157401 2.750580 6.116665 4.980733 1.094978 2.150207 5.068808 2.173471 6.197657 4.986053 2.936756 5.352687 7.377041 2.786048 6.667706 7.560477 6.194946 7.787843 1.754189 0.000000 2.621596 6.160273 7.076392 4.031152 2.077341 6.100057 4.749747 2.158432 1.092356 5.086451 3.521767 6.252387 4.860368 2.633408 5.430795 7.500970 4.311138 6.816856 7.724584 6.009102 7.564181 2.380349 2.495794 0.000000 3.826801 4.993822 6.382949 4.406688 2.060578 6.101194 4.167497 2.171190 1.093375 5.724708 2.823136 6.628897 4.750135 3.283019 6.422728 7.986304 3.670617 7.805146 8.488548 5.194741 6.309103 2.510063 3.061477 1.766053 0.000000 5.161759 6.346339 7.604259 5.856531 4.211144 7.351278 5.712330 2.142325 3.498568 6.952272 1.095707 7.793836 6.182804 4.906518 7.517229 9.030848 2.148693 8.783964 9.461815 6.556038 7.468417 2.356948 2.556566 4.269834 3.730552 0.000000 5.095862 5.047310 6.635482 5.412999 3.448090 6.776260 4.743115 2.164583 2.785128 6.712054 1.097705 7.446307 5.499429 4.522133 7.500738 8.784883 2.166898 8.822478 9.390737 5.480613 6.160085 2.549782 3.071585 3.751520 2.556793 1.749805 0.000000 3.155164 3.317139 4.172679 2.455134 1.021060 3.790057 1.863254 3.131723 2.174063 3.869615 3.362043 4.492113 2.432514 2.024674 4.909988 5.878341 3.122653 6.187525 6.594323 3.067755 4.751980 4.061468 3.497801 2.953849 2.357220 4.446655 3.417627 0.000000 2.305795 7.507035 6.861121 2.902016 4.301610 4.394485 5.285569 5.537488 5.104101 2.151329 6.498167 3.407689 4.196029 2.972119 1.078071 3.930513 6.138914 2.170847 3.427416 6.488579 8.812092 6.246805 4.803004 4.852283 6.072662 7.152115 7.243182 4.931050 0.000000 6.250697 6.826122 4.859025 4.414418 6.726520 2.859300 5.271368 8.713889 8.132856 3.425690 8.942024 2.157169 4.145870 5.811679 3.935462 1.083034 7.847886 3.420222 2.169383 5.480480 7.494265 9.736841 8.269187 8.401979 8.744355 9.756748 9.445775 6.532459 5.013479 0.000000 4.181587 3.597185 4.542938 3.595053 2.658655 4.524521 2.805050 2.964660 3.162778 4.799855 2.199625 5.266635 3.406616 3.306708 5.797595 6.558122 1.090707 6.978178 7.306331 3.553123 4.812936 3.973518 3.228368 4.189172 3.418998 3.074283 2.510083 2.287407 5.847319 7.121710 0.000000 4.027551 5.283880 5.849824 4.051860 3.426032 5.235277 4.166941 2.811764 3.653379 4.942273 2.178125 5.598699 4.303296 3.605306 5.609097 6.739487 1.094999 6.733075 7.228279 5.033763 6.452313 3.739973 2.552153 4.482919 4.260585 2.551011 3.079024 3.530358 5.506789 7.408496 1.764950 0.000000 5.485472 4.783700 5.823689 5.194220 4.234119 6.008039 4.460899 3.528843 4.324233 6.256562 2.175557 6.695043 5.039424 4.833414 7.127267 7.884106 1.093919 8.243767 8.579953 4.951951 5.721759 4.299184 3.760435 5.337065 4.519400 2.427241 2.540957 3.994740 7.114170 8.402431 1.760577 1.766763 0.000000 4.780765 9.064309 7.855689 4.682191 6.596487 5.193924 6.899123 7.943864 7.546528 3.362569 8.763691 3.829376 5.619972 5.264061 2.140183 3.404372 8.164628 1.083476 2.149110 7.850821 10.200298 8.688244 7.153101 7.329230 8.482972 9.379922 9.540152 7.049844 2.490898 4.308256 7.825174 7.424732 9.020740 0.000000 6.287835 8.802946 7.090193 5.238654 7.534954 4.644340 6.901371 9.245918 8.762983 3.854830 9.771670 3.360631 5.609285 6.329830 3.415965 2.145051 8.861623 2.152334 1.083446 7.470699 9.675500 10.151246 8.576328 8.773583 9.569138 10.477072 10.451523 7.670992 4.314300 2.495639 8.335099 8.203739 9.556187 2.467507 0.000000 8.182938 2.018726 3.695456 6.622234 6.115979 6.047814 4.241564 7.375790 6.812190 7.733289 6.584621 7.416001 5.454365 6.982110 9.096528 8.524730 5.939024 10.013661 9.769550 3.233732 1.088200 8.146860 8.007150 7.732875 6.300107 7.416096 6.001786 5.109348 9.520922 8.539079 5.078241 6.759255 5.807867 11.062057 10.667805 0.000000 8.075640 2.089037 2.631636 6.193050 6.253010 5.156280 3.914259 8.007212 7.238878 7.090604 7.452423 6.531568 4.886931 6.861869 8.473179 7.487445 6.661681 9.220649 8.798059 2.662129 1.091627 8.878269 8.492176 8.042878 6.874249 8.388247 7.038296 5.244921 9.047695 7.361065 5.654446 7.295024 6.709885 10.291874 9.615006 1.791554 0.000000 8.030880 2.088852 2.632584 6.182233 6.260877 5.150575 3.912264 7.648131 7.206688 7.077087 6.826540 6.521227 4.880853 6.840649 8.457393 7.477429 5.816117 9.205379 8.785228 2.661884 1.091620 8.565021 8.063477 8.145026 6.951539 7.632855 6.505008 5.266722 9.029735 7.354015 4.931146 6.417022 5.631021 10.275240 9.602447 1.791492 1.777493 0.000000 5.466290 3.913558 1.989821 3.169324 4.920555 1.015118 2.686067 7.037213 6.365269 3.241184 6.983942 2.187146 2.053735 4.534899 4.524535 2.964962 5.872679 4.921922 4.307429 2.576949 4.598356 8.100077 6.916744 6.906069 6.712859 7.908983 7.240859 4.361860 5.392045 2.924584 4.936957 5.794927 6.332758 6.002963 5.100508 5.625882 4.556147 4.553271 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3431630 0.2532221 0.1586507 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= 8.91D-07 NBFU= 978 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1093 1093 1093 1093 1093 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.402610105349 -989.466921892732 -0.064311787383 -989.466854860011 0.000067032721 -989.467228947259 -0.000374087248 -989.467282688452 -0.000053741193 -989.467290028900 -0.000007340448 -989.467290524311 -0.000000495412 -989.467290573063 -0.000000048752 -989.467290580606 -0.000000007543 -989.467290581262 -0.000000000656 -989.467290581194 0.000000000068 -989.467290581 11 9.850619464126e+02 -5.735512893008e+03 2.047061633752e+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. PT10327.800S Wed Mar 16 18:55:14 2022 -19.16889 -19.10969 -19.10048 -14.39637 -14.38232 -14.33656 -14.31281 -10.32285 -10.31649 -10.31565 -10.23592 -10.23418 -10.22434 -10.20775 -10.19459 -10.18789 -10.18741 -10.18398 -10.16648 -10.16623 -10.15265 -1.11396 -1.08144 -1.04869 -1.01861 -0.94760 -0.93125 -0.92166 -0.86398 -0.79558 -0.76857 -0.76520 -0.73776 -0.72842 -0.69543 -0.65915 -0.64874 -0.63419 -0.59945 -0.59546 -0.57278 -0.55760 -0.54778 -0.54649 -0.52490 -0.50943 -0.49064 -0.48563 -0.48018 -0.46902 -0.46683 -0.45677 -0.45546 -0.44277 -0.43669 -0.43228 -0.42510 -0.41568 -0.41504 -0.39582 -0.38753 -0.37434 -0.37373 -0.37143 -0.37039 -0.34773 -0.34088 -0.33751 -0.33116 -0.32757 -0.31221 -0.30671 -0.28966 -0.27852 -0.26806 -0.25521 -0.23337 -0.04613 -0.02516 -0.00799 -0.00509 0.00298 0.00779 0.01533 0.01880 0.02080 0.02525 0.03665 0.03725 0.04021 0.04388 0.04484 0.04692 0.05231 0.05968 0.06133 0.06369 0.06826 0.07249 0.07492 0.07746 0.08140 0.08732 0.09143 0.09683 0.09882 0.10445 0.10892 0.10959 0.11527 0.11877 0.12025 0.12384 0.12590 0.12831 0.13347 0.13857 0.14378 0.14488 0.14721 0.15198 0.15378 0.15476 0.15873 0.16133 0.16433 0.16710 0.17109 0.17161 0.17363 0.17759 0.17866 0.18403 0.18766 0.18861 0.19257 0.19395 0.19600 0.19870 0.20323 0.20387 0.20651 0.20830 0.21040 0.21250 0.21986 0.22428 0.22520 0.23108 0.23386 0.23655 0.23853 0.24196 0.24408 0.24752 0.25166 0.25675 0.25695 0.26128 0.26505 0.26870 0.27058 0.27423 0.27883 0.28196 0.28516 0.28833 0.29420 0.29627 0.29740 0.30100 0.30279 0.30435 0.30593 0.31092 0.31525 0.31696 0.31908 0.32353 0.32924 0.33322 0.33598 0.33873 0.34005 0.34542 0.35127 0.35293 0.35449 0.35675 0.36089 0.36531 0.36973 0.37618 0.37981 0.38440 0.39086 0.39650 0.39926 0.40550 0.40693 0.41189 0.41933 0.42070 0.42367 0.42831 0.43096 0.43699 0.43978 0.44400 0.44556 0.44800 0.45564 0.46270 0.46290 0.46580 0.47163 0.47613 0.48523 0.48973 0.49119 0.49461 0.50620 0.50847 0.51110 0.51403 0.52125 0.52377 0.52758 0.53215 0.53465 0.54171 0.54657 0.54904 0.55089 0.56072 0.56262 0.56548 0.57170 0.57534 0.57714 0.57981 0.58338 0.58446 0.59152 0.59622 0.59963 0.60131 0.60483 0.60975 0.61315 0.61652 0.62369 0.62718 0.63156 0.63450 0.63722 0.64036 0.64997 0.65120 0.65345 0.65787 0.66065 0.66873 0.67127 0.67782 0.68143 0.68560 0.68693 0.69295 0.69462 0.70023 0.70267 0.71167 0.71356 0.72011 0.72471 0.72762 0.72947 0.73249 0.74159 0.74251 0.74617 0.75009 0.75265 0.75930 0.76381 0.76905 0.77870 0.78303 0.78740 0.79088 0.79643 0.80039 0.80715 0.81119 0.81512 0.81931 0.82494 0.83327 0.83958 0.85192 0.85420 0.85889 0.86402 0.87049 0.87253 0.87314 0.87559 0.88845 0.89020 0.90853 0.91316 0.91940 0.92467 0.93394 0.93560 0.95365 0.95875 0.96093 0.96542 0.97414 0.97672 0.98223 0.98750 0.99413 0.99872 1.00640 1.00960 1.01651 1.02226 1.02589 1.03070 1.03775 1.04158 1.04597 1.05243 1.05726 1.05946 1.06498 1.07098 1.07685 1.08105 1.08937 1.09171 1.09606 1.09892 1.10319 1.10469 1.11090 1.12461 1.12701 1.13327 1.13715 1.13871 1.14220 1.14670 1.15713 1.16402 1.17098 1.17156 1.17405 1.18050 1.18595 1.19002 1.19454 1.20226 1.20678 1.20870 1.21405 1.22062 1.22471 1.22739 1.23031 1.23777 1.23938 1.24171 1.25253 1.25608 1.26084 1.26390 1.27085 1.27563 1.28292 1.28763 1.29303 1.30035 1.30600 1.30874 1.31418 1.31751 1.32555 1.33247 1.33361 1.33668 1.34099 1.35053 1.35614 1.35993 1.36269 1.36764 1.37345 1.38166 1.38603 1.38745 1.39867 1.40161 1.40611 1.40854 1.41365 1.41791 1.42380 1.43181 1.43675 1.43719 1.43837 1.44795 1.45035 1.45584 1.46447 1.47104 1.47402 1.47994 1.48445 1.48905 1.49408 1.49590 1.50183 1.50873 1.51947 1.52360 1.53166 1.53663 1.54145 1.55095 1.56029 1.56935 1.57911 1.58422 1.59586 1.60835 1.61455 1.61913 1.62058 1.64430 1.64940 1.65421 1.67196 1.67531 1.68149 1.69087 1.70032 1.71460 1.72302 1.72527 1.74290 1.74749 1.76291 1.77422 1.78332 1.78697 1.79199 1.79893 1.80774 1.81757 1.83235 1.83591 1.85169 1.86458 1.87535 1.87991 1.89389 1.90095 1.91098 1.92400 1.92903 1.94295 1.94984 1.95389 1.96048 1.96647 1.98106 1.98751 1.99070 2.00013 2.00497 2.01282 2.01622 2.01795 2.02408 2.03036 2.03297 2.03720 2.05784 2.06881 2.07410 2.08983 2.10126 2.10776 2.11962 2.12710 2.13026 2.13804 2.14459 2.15033 2.16026 2.17801 2.18467 2.20535 2.22117 2.22513 2.22840 2.25908 2.27428 2.28710 2.30709 2.31112 2.33004 2.33375 2.34913 2.35681 2.36965 2.37430 2.38997 2.40120 2.41661 2.42154 2.42998 2.44376 2.46914 2.47395 2.50225 2.51036 2.53272 2.53768 2.54872 2.54981 2.57930 2.58882 2.59385 2.60653 2.62079 2.62624 2.64220 2.68091 2.70968 2.71198 2.71824 2.72890 2.73631 2.75215 2.76421 2.76987 2.77081 2.78520 2.78550 2.79863 2.80418 2.81232 2.82334 2.82933 2.83694 2.84128 2.84956 2.86231 2.86889 2.86973 2.87846 2.88478 2.89145 2.89443 2.90099 2.90351 2.91349 2.91570 2.92282 2.93525 2.94356 2.94703 2.95877 2.96858 2.97180 2.97728 2.98382 2.99228 3.00087 3.01369 3.02519 3.02859 3.03691 3.04602 3.05019 3.05419 3.06077 3.07958 3.08921 3.09148 3.10985 3.12518 3.13604 3.14807 3.15395 3.16034 3.17509 3.19220 3.19576 3.20256 3.21588 3.21815 3.23270 3.24108 3.24318 3.24820 3.25669 3.26144 3.27104 3.27726 3.28811 3.29628 3.30303 3.31316 3.32334 3.33257 3.33627 3.34172 3.34441 3.35719 3.36094 3.36737 3.37029 3.38609 3.38783 3.39723 3.42633 3.42880 3.43893 3.45513 3.46237 3.46949 3.47684 3.49799 3.50597 3.52816 3.53306 3.53748 3.54191 3.55309 3.57440 3.57787 3.58342 3.59613 3.61040 3.61855 3.62745 3.62958 3.63439 3.64874 3.65275 3.65987 3.67583 3.68210 3.69204 3.70070 3.71323 3.71738 3.72824 3.73888 3.74363 3.76159 3.77532 3.78896 3.79034 3.80543 3.81351 3.82067 3.83098 3.84128 3.84743 3.85500 3.86131 3.87626 3.88215 3.89016 3.89101 3.90378 3.91294 3.91743 3.94227 3.96058 3.97752 3.99076 4.01333 4.01665 4.02121 4.03933 4.05266 4.05709 4.06192 4.08355 4.10900 4.12487 4.13472 4.13993 4.14614 4.15465 4.16749 4.17871 4.20603 4.21554 4.22380 4.23011 4.23589 4.24042 4.25063 4.27199 4.27966 4.28254 4.29335 4.29502 4.30095 4.31362 4.31949 4.33252 4.33767 4.34657 4.35413 4.36177 4.37271 4.37996 4.38603 4.39977 4.40907 4.41398 4.41880 4.42814 4.43627 4.44838 4.45401 4.46188 4.46687 4.46841 4.47418 4.48099 4.49218 4.50056 4.51728 4.53113 4.54705 4.55658 4.56033 4.57130 4.57829 4.59039 4.60211 4.61406 4.62143 4.63288 4.63918 4.64629 4.66615 4.67964 4.68927 4.69952 4.70182 4.71800 4.72809 4.73799 4.74241 4.75849 4.78512 4.80061 4.80956 4.81648 4.84656 4.86329 4.86975 4.89221 4.90349 4.96340 4.98660 4.99105 5.00281 5.02266 5.06475 5.08132 5.08793 5.09093 5.12045 5.12168 5.14962 5.15826 5.17116 5.17392 5.20938 5.22625 5.24125 5.26756 5.29176 5.30506 5.32427 5.36354 5.38325 5.38738 5.39844 5.46451 5.47760 5.48942 5.52008 5.54516 5.55983 5.58858 5.59665 5.60114 5.63449 5.66031 5.67031 5.69205 5.70391 5.72484 5.73937 5.75196 5.78351 5.79865 5.82568 5.82926 5.83315 5.83969 5.84896 5.87013 5.88935 5.93921 5.97085 5.98442 6.00211 6.04131 6.08676 6.12061 6.16373 6.26233 6.30067 6.32475 6.33654 6.37419 6.44091 6.48967 6.55862 6.67064 6.73262 6.80025 6.92717 7.01778 7.07120 7.09264 7.10071 7.11909 7.15619 7.16696 7.19886 7.20271 7.21737 7.24295 7.25284 7.25823 7.28820 7.29778 7.31206 7.32157 7.33878 7.35769 7.36446 7.36912 7.37968 7.38362 7.40300 7.42023 7.42486 7.46418 7.47359 7.48684 7.49376 7.50352 7.52488 7.52938 7.57625 7.60856 7.62902 7.64396 7.66993 7.70724 7.71550 7.74012 7.76056 7.84634 7.90644 7.93731 7.94134 7.94773 7.95745 7.96503 7.96836 7.99698 8.01453 8.04534 8.06331 8.08957 8.15910 8.16852 8.18804 8.23115 8.24263 8.25370 8.28059 8.32407 8.36551 8.38522 8.39224 8.44269 8.45548 8.53077 8.56566 8.58569 8.67106 9.37373 10.37779 10.40686 10.43513 10.47461 10.52769 10.59775 10.62186 10.67127 10.73882 10.78443 10.87184 10.96353 11.06062 11.18135 11.19576 11.34197 11.35681 11.53220 11.54305 11.87570 14.38145 14.41447 14.42563 14.46815 14.52582 14.53602 14.55067 14.66738 14.69838 14.80276 14.91466 14.98932 15.08091 15.12716 15.21542 24.11067 24.26084 24.30695 24.37682 24.46056 24.52038 24.93310 25.03171 25.14806 25.19507 25.27394 25.39215 25.42441 25.80115 36.07160 36.18860 36.23546 36.38475 50.22394 50.47542 50.50540 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 -0.755413 -0.486273 -0.703363 -1.047950 -0.632214 -1.000814 -1.041854 -0.069961 0.048257 0.323325 -0.323079 0.181274 1.417610 0.893470 0.095657 0.181710 -0.565280 -0.437579 -0.242747 1.084108 0.007737 0.121167 0.160171 0.143592 0.142867 0.125860 0.144295 0.345188 0.183507 0.146045 0.249502 0.163593 0.131786 0.134436 0.134274 0.143478 0.151320 0.153296 0.299005 -0.00000 0.3312 1.4665 0.2904 1.5312 -108.1849 -125.4622 -126.4697 -2.3034 -3.1769 -0.2018 11.8541 -5.4233 -6.4307 -2.3034 -3.1769 -0.2018 -7.7543 42.3682 -8.8885 36.2406 24.8621 5.4667 19.6599 6.8807 -2.1235 -1.0611 -4823.2804 -3578.8717 -558.1173 117.2246 -88.2968 120.4959 -20.9299 5.0066 8.3370 -1242.4461 -1001.0247 -677.9954 29.7047 -30.9437 3.1498 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-PIMPOLLAR PAULAPLA 16-Mar-2022 0 Single Point benomyl CONF79 gas 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4672906 RMSD=5.505e-09 Dipole=0.1112116,0.5681583,0.1665229 Quadrupole=9.0150941,-4.0796423,-4.9354518,-1.1743587,-2.0927801,-0.181334 PG=C01 [X(C14H18N4O3)] 0 -0.4030684721 -2.6522639402 -0.8786296086 0 2.5971344899 2.7841885069 -0.0552136937 0 0.5042516039 3.4630943941 0.4457659483 0 -0.6946391272 -0.4199317439 -0.395884648 0 1.4088269529 -1.2735787845 -1.0165146123 0 -1.3758825222 1.5903712387 0.2358977516 0 0.9727808904 1.2743405804 -0.2187784979 0 2.7827333045 -3.155017028 -0.0539306291 0 2.3667427741 -2.3425044786 -1.2882604122 0 -2.0923294125 -0.493818287 -0.1876667569 0 3.6029988804 -2.4008451953 1.0058376899 0 -2.5087126127 0.785690467 0.2092638141 0 -0.2753173773 0.8807056991 -0.124900356 0 0.1181040534 -1.5563839606 -0.7839959901 0 -3.0098161033 -1.5322500818 -0.3110576778 0 -3.8350171112 1.0768393187 0.4941040636 0 2.8137901254 -1.4092255395 1.872628281 0 -4.345654232 -1.2418804063 -0.0252233149 0 -4.7549110882 0.0359449491 0.3703934911 0 1.2731388659 2.5736539984 0.0875763003 0 3.0508534926 4.114831474 0.2405181145 0 3.3755107163 -4.000798934 -0.4217777254 0 1.8829410769 -3.5832907655 0.39986776 0 1.9247848854 -3.0123260315 -2.0293777795 0 3.2419477686 -1.8711294593 -1.7435516884 0 4.0610662285 -3.1465079842 1.6651826566 0 4.4369404048 -1.8809242599 0.5167772579 0 1.717857416 -0.3166245889 -0.839588002 0 -2.6894076027 -2.5165364512 -0.6123139726 0 -4.1377163379 2.07109176 0.7987298369 0 2.4677478162 -0.5414808939 1.3096760754 0 1.9351919616 -1.8933416004 2.3116273875 0 3.4339070435 -1.0397237769 2.6945669112 0 -5.081214537 -2.0325896051 -0.1126869869 0 -5.8005129999 0.2224810726 0.5843459438 0 4.1259007259 4.0963349297 0.0728569806 0 2.5726157445 4.8410906591 -0.419394922 0 2.8292723902 4.3762857614 1.276943591 0 -1.2738421008 2.5705483584 0.4794235212