Gaussian 16 GINC-PIMPOLLAR PAULAPLA Optimization benomyl CONF67 octanol EM64L-G16RevC.01 17-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 scrf=(smd,Solvent=n-Octanol) 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-3266874/Gau-29310.inp" -scrdir="/temporal/paulapla/opt-b3lyp-pople.com-3266874/" chk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/octano #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,71=1,72=25,74=-5,124=31/1,2,3 4//1 5/5=2,38=5,53=25/2 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=1,70=32205,71=1,72=25,74=-5,124=31/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5,53=25/2 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 CONF67 octanol 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 1.2159 1.3295 1.4227 1.22 1.4043 1.3823 1.4247 1.4495 1.3287 1.0178 1.3771 1.3418 1.0105 1.3038 1.358 1.5244 1.5231 1.094 1.0943 1.0906 1.0903 1.3934 1.3869 1.5211 1.094 1.0947 1.3813 1.3902 1.0766 1.3871 1.0816 1.0919 1.0919 1.091 1.3919 1.0817 1.0817 1.0908 1.0871 1.0908 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 20 10 10 13 9 9 14 12 12 13 13 9 9 9 11 11 22 5 5 5 8 8 24 4 4 12 8 8 8 17 17 26 6 6 10 4 4 6 1 1 4 10 10 18 12 12 19 11 11 11 31 31 32 15 15 19 16 16 18 2 2 3 2 2 2 36 36 37 2 4 4 4 5 5 5 6 6 6 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 21 13 14 14 14 28 28 13 39 39 20 11 22 23 22 23 23 8 24 25 24 25 25 12 15 15 17 26 27 26 27 27 10 16 16 6 7 7 4 5 5 18 29 29 19 30 30 31 32 33 32 33 33 19 34 34 18 35 35 3 7 7 36 37 38 37 38 38 117.0636 108.7526 123.3595 127.838 121.5486 119.8967 117.8131 110.8313 127.0376 122.1304 119.531 113.6234 109.4638 107.6429 110.0198 109.5871 106.214 113.4124 106.6539 109.4765 109.9886 110.2964 106.7418 106.2358 133.6055 120.1572 112.5918 109.872 109.3305 109.1223 109.5402 106.1803 107.0973 130.1547 122.748 107.083 122.9268 129.9902 118.5752 125.4591 115.9614 117.365 122.4319 120.203 116.9915 121.2073 121.8012 111.4896 111.3181 111.4366 107.4884 107.4562 107.4344 121.9778 118.5957 119.4264 120.7595 119.4957 119.7449 122.5588 109.6005 127.8407 111.8728 105.9182 111.9091 108.9183 109.1712 108.9336 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 0.3329 -179.6473 61.5254 -179.9332 -61.3536 0.0423 -179.5089 -177.5674 2.8814 -0.0324 179.9551 177.4395 -2.573 2.5532 -176.7359 -174.5805 6.1305 80.2053 -158.5739 -43.4415 -89.7128 31.508 146.6404 6.4316 -174.3349 176.5517 -4.2148 0.0169 179.9431 179.723 -0.3508 0.0096 -179.9767 -179.7133 0.3003 179.7843 -0.2312 179.9266 -0.0522 60.46 -58.8688 -176.3426 -62.9672 177.704 60.2302 -178.0019 62.6693 -54.8045 -179.6342 -57.7859 58.369 -56.511 65.3372 -178.5079 59.9179 -178.2338 -62.0789 -0.0358 -179.9687 179.5884 -0.3445 179.7784 -0.2188 0.2767 -179.7205 -59.7965 60.2251 -179.8578 177.9314 -62.047 57.8701 62.0817 -177.8967 -57.9796 -179.7842 0.2471 0.1319 -179.8367 -0.0195 179.9358 179.9779 -0.0669 0.1315 -179.8927 -179.9001 0.0757 -0.1899 179.8343 179.8552 -0.1206 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1699.3755227623 39 1.00e+00 60 F IExCor= 402 DFT=T Ex+Corr=B3LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=131 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 570 RedAO= T EigKep= 1.31D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.11D-07 NBFU= 568 Berny optimization. local minimum Step number 14 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00129 0.00395 0.00414 0.00476 0.00586 0.01376 0.01451 0.01694 0.01933 0.02060 0.02134 0.02192 0.02207 0.02214 0.02227 0.02230 0.02247 0.02258 0.02278 0.02300 0.02413 0.02624 0.02754 0.02894 0.03522 0.03607 0.04253 0.04826 0.04900 0.05066 0.05366 0.05547 0.05587 0.08396 0.08548 0.09623 0.10205 0.10739 0.12056 0.12231 0.12336 0.13001 0.13764 0.15732 0.15961 0.16000 0.16000 0.16002 0.16003 0.16005 0.16009 0.16063 0.16084 0.16231 0.21829 0.21916 0.21999 0.22009 0.22312 0.22637 0.23615 0.24186 0.24635 0.24973 0.24992 0.25047 0.25130 0.26329 0.29725 0.30137 0.30173 0.30734 0.34121 0.34289 0.34337 0.34366 0.34392 0.34592 0.34625 0.34708 0.34717 0.34792 0.34830 0.35111 0.35788 0.35792 0.35825 0.36061 0.36500 0.38157 0.39007 0.41462 0.43451 0.43786 0.44513 0.45195 0.45848 0.46677 0.47065 0.47894 0.48090 0.48265 0.51124 0.54939 0.57381 0.59643 0.60431 0.81928 0.85534 0.96215 0.97633 -4.23377330e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.31737 2.55039 2.72625 2.32798 2.67788 2.63708 2.72477 2.76530 2.52567 1.93009 2.62347 2.55609 1.91607 2.48439 2.57609 2.89490 2.89411 2.07145 2.07248 2.06507 2.06158 2.64922 2.63051 2.89107 2.07120 2.07359 2.62190 2.64011 2.03698 2.63501 2.04686 2.07004 2.06999 2.06824 2.64515 2.04836 2.04818 2.06290 2.05713 2.06288 2.03007 1.89250 2.15861 2.23127 2.12258 2.09527 2.04273 1.93427 2.23548 2.11343 2.08443 1.98432 1.90056 1.88106 1.91781 1.91308 1.86280 1.97156 1.86259 1.89163 1.92540 1.92794 1.88139 1.85880 2.32261 2.10172 1.96609 1.91155 1.90450 1.90817 1.91392 1.85638 1.86850 2.27643 2.13824 1.87071 2.14886 2.26362 2.07172 2.19352 2.01782 2.04768 2.11895 2.11656 2.04233 2.11137 2.12948 1.94053 1.93815 1.94415 1.87813 1.88020 1.87978 2.12661 2.07172 2.08485 2.10978 2.08428 2.08912 2.13004 1.91571 2.23743 1.93045 1.83761 1.93026 1.92393 1.91693 1.92349 0.00128 -3.13937 1.06194 3.14002 -1.06570 0.00096 -3.12762 -3.10046 0.05415 -0.00257 3.13952 3.09668 -0.04441 0.08838 -3.03697 -3.00494 0.15290 1.46220 -2.70215 -0.68010 -1.44581 0.67302 2.69507 0.12631 -3.03283 3.04103 -0.11811 -0.00267 3.13327 3.13835 -0.00890 0.00326 -3.13887 -3.13781 0.00325 3.13330 -0.00768 3.14105 0.00048 1.08619 -0.99673 -3.07505 -1.05831 -3.14124 1.06363 -3.07278 1.12748 -0.95084 3.13767 -1.01788 1.00772 -1.01051 1.11713 -3.14046 1.03135 -3.12421 -1.09861 0.00098 -3.13551 3.13155 -0.00494 3.13145 -0.01111 0.00433 -3.13824 -1.04263 1.04806 -3.13995 3.11101 -1.08149 1.01369 1.08200 -3.11050 -1.01532 -3.13361 0.00615 0.00158 3.14133 -0.00068 3.14045 -3.14130 -0.00017 0.00214 -3.14119 -3.13759 0.00226 -0.00263 3.14071 3.13943 -0.00041 0.00001 0.00002 0.00003 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 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0.00001 -0.00004 0.00004 -0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00000 0.00003 -0.00002 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00003 0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00002 -0.00002 -0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00004 0.00001 0.00001 0.00000 -0.00002 -0.00004 0.00004 0.00001 -0.00001 0.00002 -0.00001 -0.00005 -0.00001 0.00001 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00001 -0.00000 0.00001 0.00003 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 -0.00002 0.00002 0.00000 -0.00003 -0.00000 -0.00002 0.00001 0.00004 0.00001 0.00007 0.00005 0.00005 0.00004 0.00003 -0.00001 0.00006 0.00004 0.00011 -0.00003 -0.00010 -0.00008 -0.00016 0.00027 0.00004 0.00033 0.00010 -0.00016 -0.00011 -0.00017 -0.00004 0.00001 -0.00005 -0.00017 0.00009 -0.00028 -0.00003 -0.00006 -0.00005 0.00002 0.00002 0.00005 0.00013 -0.00002 0.00006 0.00009 -0.00000 -0.00020 -0.00022 -0.00002 -0.00007 -0.00002 -0.00005 -0.00010 -0.00005 -0.00002 -0.00007 -0.00001 0.00022 0.00024 0.00022 0.00026 0.00027 0.00025 0.00020 0.00021 0.00020 0.00004 0.00003 -0.00002 -0.00002 -0.00006 -0.00006 0.00001 0.00001 0.00004 0.00004 0.00004 0.00001 0.00002 0.00001 0.00004 0.00004 0.00004 0.00001 0.00001 0.00001 0.00002 0.00001 0.00000 0.00001 -0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00004 0.00014 -0.00001 -0.00001 -0.00006 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 -0.00001 0.00000 0.00005 -0.00006 -0.00003 0.00000 0.00000 0.00001 0.00001 0.00001 0.00002 0.00003 -0.00000 -0.00000 0.00001 0.00003 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00003 -0.00004 0.00001 -0.00002 -0.00001 -0.00000 -0.00006 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 0.00004 0.00003 0.00002 -0.00004 -0.00006 0.00004 -0.00000 -0.00001 0.00000 0.00005 -0.00008 -0.00001 0.00000 -0.00000 0.00003 0.00004 -0.00002 -0.00001 -0.00002 -0.00003 -0.00002 0.00003 -0.00001 0.00001 0.00005 -0.00006 0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00002 0.00000 0.00002 -0.00003 0.00002 0.00002 0.00000 -0.00001 -0.00002 -0.00002 -0.00000 0.00001 -0.00001 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00009 -0.00004 -0.00005 0.00003 0.00011 0.00004 0.00009 0.00006 0.00032 0.00029 0.00028 0.00001 0.00017 0.00041 0.00057 -0.00004 -0.00016 -0.00046 -0.00059 0.00014 0.00013 0.00062 0.00061 -0.00057 -0.00054 -0.00064 -0.00028 -0.00026 -0.00036 0.00004 0.00005 -0.00024 -0.00023 -0.00004 -0.00013 0.00000 -0.00008 0.00005 0.00019 0.00001 0.00015 -0.00012 -0.00028 0.00010 0.00006 -0.00003 -0.00005 0.00002 -0.00009 -0.00012 -0.00004 -0.00005 -0.00007 0.00000 0.00017 0.00021 0.00018 0.00024 0.00028 0.00026 0.00015 0.00019 0.00017 0.00002 0.00009 -0.00011 -0.00004 -0.00013 -0.00012 0.00004 0.00005 -0.00009 -0.00007 -0.00008 -0.00016 -0.00013 -0.00015 -0.00011 -0.00009 -0.00010 0.00009 0.00011 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 0.00004 0.00002 0.00002 0.00001 -0.00003 -0.00002 -0.00003 -0.00002 2.31738 2.55043 2.72639 2.32797 2.67787 2.63701 2.72475 2.76532 2.52567 1.93008 2.62346 2.55608 1.91607 2.48444 2.57603 2.89488 2.89411 2.07145 2.07249 2.06508 2.06159 2.64924 2.63054 2.89107 2.07120 2.07359 2.62193 2.64008 2.03699 2.63500 2.04686 2.07004 2.06999 2.06825 2.64519 2.04837 2.04819 2.06289 2.05714 2.06285 2.03002 1.89251 2.15859 2.23126 2.12258 2.09521 2.04274 1.93428 2.23547 2.11344 2.08445 1.98434 1.90060 1.88108 1.91783 1.91303 1.86273 1.97159 1.86259 1.89163 1.92540 1.92799 1.88131 1.85879 2.32261 2.10171 1.96613 1.91159 1.90448 1.90816 1.91390 1.85636 1.86848 2.27646 2.13823 1.87072 2.14891 2.26356 2.07173 2.19353 2.01780 2.04769 2.11896 2.11653 2.04234 2.11139 2.12946 1.94056 1.93817 1.94415 1.87813 1.88018 1.87975 2.12661 2.07173 2.08484 2.10978 2.08428 2.08912 2.13003 1.91572 2.23743 1.93037 1.83757 1.93022 1.92395 1.91704 1.92353 0.00137 -3.13931 1.06226 3.14030 -1.06543 0.00097 -3.12745 -3.10004 0.05472 -0.00261 3.13935 3.09622 -0.04501 0.08851 -3.03684 -3.00432 0.15351 1.46164 -2.70270 -0.68074 -1.44610 0.67275 2.69471 0.12635 -3.03278 3.04079 -0.11834 -0.00272 3.13314 3.13835 -0.00898 0.00331 -3.13868 -3.13780 0.00340 3.13318 -0.00796 3.14114 0.00054 1.08616 -0.99679 -3.07503 -1.05841 -3.14135 1.06359 -3.07283 1.12741 -0.95084 3.13784 -1.01767 1.00790 -1.01026 1.11741 -3.14020 1.03150 -3.12402 -1.09844 0.00100 -3.13542 3.13143 -0.00498 3.13132 -0.01123 0.00437 -3.13818 -1.04272 1.04799 -3.14003 3.11086 -1.08162 1.01354 1.08189 -3.11059 -1.01542 -3.13352 0.00625 0.00158 3.14135 -0.00069 3.14044 -3.14132 -0.00019 0.00218 -3.14117 -3.13757 0.00226 -0.00266 3.14070 3.13940 -0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.001583 0.000351 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.009739e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 4 4 4 5 5 5 6 6 6 7 7 8 8 8 8 9 9 10 10 11 11 11 12 15 15 16 16 17 17 17 18 18 19 21 21 21 14 20 21 20 10 13 14 9 14 28 12 13 39 13 20 9 11 22 23 24 25 12 15 17 26 27 16 18 29 19 30 31 32 33 19 34 35 36 37 38 1.2263 1.3496 1.4427 1.2319 1.4171 1.3955 1.4419 1.4633 1.3365 1.0214 1.3883 1.3526 1.0139 1.3147 1.3632 1.5319 1.5315 1.0962 1.0967 1.0928 1.0909 1.4019 1.392 1.5299 1.096 1.0973 1.3875 1.3971 1.0779 1.3944 1.0831 1.0954 1.0954 1.0945 1.3998 1.0839 1.0839 1.0916 1.0886 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 38 116.3142 108.4322 123.6792 127.8424 121.6149 120.0502 117.0397 110.8258 128.0838 121.0904 119.4292 113.6932 108.8943 107.7766 109.8826 109.6111 106.7305 112.9618 106.7187 108.3827 110.3175 110.4628 107.796 106.5012 133.0755 120.4194 112.6488 109.5237 109.1198 109.3302 109.6594 106.363 107.057 130.43 122.5121 107.1835 123.1206 129.6959 118.701 125.6793 115.6123 117.3236 121.4067 121.2697 117.017 120.9725 122.0104 111.1843 111.048 111.3914 107.609 107.7274 107.7033 121.8459 118.7008 119.4533 120.8813 119.4207 119.698 122.0425 109.762 128.1955 110.6068 105.2873 110.596 110.2329 109.8322 110.2079 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0.0733 -179.8724 60.8445 179.9097 -61.0604 0.0549 -179.1995 -177.6431 3.1025 -0.1473 179.881 177.4269 -2.5448 5.0638 -174.0053 -172.1704 8.7605 83.7781 -154.822 -38.9669 -82.839 38.5609 154.416 7.2372 -173.7681 174.2381 -6.7671 -0.1532 179.523 179.814 -0.5097 0.1869 -179.8439 -179.783 0.1861 179.5246 -0.4402 179.9686 0.0273 62.2339 -57.1087 -176.1877 -60.637 -179.9795 60.9415 -176.0574 64.6001 -54.4789 179.7753 -58.3203 57.7378 -57.8977 64.0067 -179.9352 59.0917 -179.0038 -62.9457 0.0561 -179.6517 179.4245 -0.2833 179.4191 -0.6368 0.2481 -179.8077 -59.7382 60.0491 -179.906 178.248 -61.9647 58.0802 61.994 -178.2187 -58.1738 -179.5427 0.3521 0.0903 179.9851 -0.0392 179.9344 -179.9834 -0.0099 0.1227 -179.9771 -179.7709 0.1292 -0.1504 179.9497 179.8763 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0364113818 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.178586 0.000000 6.276011 2.236423 0.000000 2.272768 4.553800 4.136695 0.000000 2.262361 4.259595 4.995096 2.335119 0.000000 4.438458 4.145713 2.689941 2.191118 4.151662 0.000000 4.167086 2.196147 2.316297 2.360089 2.678942 2.397665 0.000000 3.385566 5.772273 6.891458 4.413008 2.486119 6.244136 4.698897 0.000000 2.805939 5.185571 6.278156 3.696551 1.449501 5.593249 3.984947 1.524393 0.000000 2.780983 5.678184 4.779169 1.404332 3.649883 2.228468 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3.591309 5.940241 2.520051 4.862314 7.912229 7.309217 2.445658 8.161517 1.387451 3.612648 4.914608 2.852609 0.000000 5.564711 5.978261 7.295375 5.997983 4.476216 7.285339 5.587258 2.547656 3.925477 7.122554 1.529890 7.836705 6.157155 5.188948 7.809007 9.077383 0.000000 4.279547 8.035345 6.813338 3.766700 5.842639 4.108989 5.890586 7.518347 6.936498 2.382196 8.180849 2.743305 4.593350 4.547262 1.397084 2.430472 9.044914 0.000000 5.267666 7.874790 6.318336 4.160939 6.453679 3.717329 5.890326 8.289396 7.702861 2.775004 8.745330 2.372126 4.583189 5.258105 2.444343 1.394388 9.612615 1.399753 0.000000 5.564886 1.349608 1.231911 3.618955 3.997240 2.852212 1.363210 5.743054 5.199571 4.576330 5.165682 4.204499 2.312555 4.360719 5.961713 5.356304 6.275277 6.809669 6.564422 0.000000 7.666982 1.442669 2.654420 5.926631 5.751349 5.142741 3.555142 7.011877 6.621225 6.947374 6.064877 6.523630 4.674984 6.446891 8.330131 7.578517 6.997197 9.172533 8.852787 2.372541 0.000000 3.001749 6.172210 7.026538 4.212795 2.749764 6.092313 4.854605 1.096163 2.153113 5.186654 2.165395 6.253678 4.947076 3.041443 5.568525 7.462011 2.779629 6.882865 7.716601 6.013814 7.516827 0.000000 4.205969 6.588417 7.892266 5.459683 3.414048 7.339634 5.688001 1.096707 2.139020 6.586406 2.162340 7.649150 6.067244 4.167845 7.011977 8.928161 2.784959 8.378071 9.233612 6.747385 7.865465 1.759682 0.000000 3.803820 5.014320 6.413474 4.399647 2.062907 6.110296 4.204007 2.168757 1.092791 5.706985 2.800111 6.620264 4.770162 3.269396 6.396224 7.974283 4.225461 7.778112 8.468483 5.222551 6.323542 3.063926 2.503620 0.000000 2.564400 6.174295 7.110647 4.018705 2.082883 6.103725 4.779548 2.169206 1.090943 5.059536 3.502337 6.237243 4.876133 2.612464 5.391811 7.483835 4.712442 6.779792 7.697758 6.033950 7.580210 2.497124 2.439086 1.764390 0.000000 4.287956 4.045912 5.260681 4.124889 2.733554 5.276783 3.435637 2.160719 2.798199 5.377756 1.096030 5.970870 4.090105 3.539952 6.293038 7.282579 2.156833 7.537646 7.967950 4.195040 5.244851 2.520295 3.066376 3.118406 3.807901 0.000000 5.197998 4.673420 6.383016 5.393791 3.404329 6.683324 4.547774 2.156481 2.787929 6.737598 1.097294 7.421622 5.397200 4.543870 7.596921 8.779800 2.161982 8.920534 9.443314 5.205332 5.751403 3.065824 2.504181 2.576378 3.767024 1.755840 0.000000 3.154952 3.291692 4.175322 2.458749 1.021361 3.796309 1.870762 3.012911 2.163651 3.874812 3.085910 4.496307 2.444538 2.017583 4.919116 5.882605 4.528377 6.196102 6.601260 3.060010 4.730842 3.396215 3.969723 2.381211 2.980169 2.512208 3.254475 0.000000 2.333738 7.522189 6.906960 2.923812 4.323097 4.402614 5.307110 5.736290 5.142592 2.159496 6.659256 3.409805 4.215814 3.004419 1.077925 3.930517 7.564591 2.162672 3.423102 6.514885 8.846069 5.097700 6.476511 6.054855 4.815568 6.232960 7.398280 4.956928 0.000000 6.242976 6.840273 4.891712 4.409748 6.719699 2.848080 5.261187 8.721350 8.132336 3.425944 8.831362 2.155228 4.132269 5.801550 3.935653 1.083149 9.725375 3.422463 2.172258 5.492083 7.542639 8.316959 9.766371 8.732319 8.387221 7.886958 9.405245 6.530386 5.013576 0.000000 6.088205 6.848896 8.286997 6.808472 5.082668 8.245233 6.493681 2.813108 4.243413 7.937668 2.179845 8.748966 7.070119 5.844313 8.530798 9.998807 1.095419 9.801030 10.463920 7.220877 7.858016 3.135621 2.603744 4.449686 4.890278 3.076047 2.527132 5.245673 8.175424 10.693078 0.000000 5.321592 6.429768 7.446351 5.842011 4.651275 7.139508 5.759104 2.813437 4.245070 6.807842 2.178115 7.543526 6.118367 5.091898 7.380058 8.699287 1.095390 8.547665 9.140166 6.520449 7.488845 2.598633 3.149918 4.780986 4.916856 2.519345 3.078959 4.811699 7.125563 9.371162 1.767998 0.000000 6.404932 5.795764 7.188976 6.522751 5.128135 7.529701 5.764721 3.501625 4.739194 7.663425 2.181711 8.216625 6.463233 5.890309 8.466785 9.444183 1.094467 9.655481 10.094860 6.227460 6.631772 3.787115 3.788785 4.908503 5.624899 2.499270 2.505508 4.979428 8.331761 9.993412 1.768588 1.768293 0.000000 4.790253 9.073039 7.895888 4.688897 6.600647 5.191281 6.903744 8.116035 7.567890 3.364690 8.898291 3.827192 5.622723 5.275898 2.140394 3.405317 9.705564 1.083946 2.150898 7.867720 10.235432 7.412725 8.897035 8.450018 7.284846 8.334464 9.673651 7.058919 2.477325 4.312415 10.398490 9.152234 10.378444 0.000000 6.291329 8.819361 7.131101 5.242881 7.536896 4.639930 6.901737 9.346085 8.777486 3.858694 9.798271 3.360270 5.606640 6.333925 3.417474 2.145650 10.623200 2.153437 1.083851 7.489211 9.724142 8.740868 10.281748 9.548040 8.746288 9.011434 10.511079 7.678103 4.308028 2.501076 11.480184 10.110606 11.089890 2.469716 0.000000 8.073429 2.093211 2.657647 6.209322 6.233713 5.210776 3.922371 7.757867 7.192716 7.125062 6.941072 6.582933 4.912615 6.849047 8.505865 7.543668 7.968401 9.262032 8.849428 2.680388 1.091639 8.257712 8.621170 6.867448 8.077504 6.118392 6.618161 5.225453 9.084305 7.419076 8.820602 8.445050 7.663858 10.331536 9.670630 0.000000 8.150948 2.023477 3.711435 6.618489 6.077772 6.085529 4.241110 7.063741 6.738518 7.746849 6.022061 7.448067 5.466358 6.945376 9.108535 8.562969 6.900328 10.035299 9.802557 3.244411 1.088589 7.690958 7.809487 6.298784 7.730551 5.346473 5.535621 5.072301 9.537628 8.580543 7.665369 7.525528 6.461070 11.081662 10.705889 1.788477 0.000000 8.028054 2.093070 2.659476 6.209432 6.252278 5.216490 3.924395 7.385091 7.164886 7.127328 6.335080 6.588389 4.915329 6.832974 8.510388 7.552621 7.086890 9.269714 8.858781 2.681738 1.091628 7.783066 8.278662 6.986104 8.150675 5.439837 6.144662 5.254955 9.087530 7.430222 8.013272 7.479742 6.619914 10.339963 9.681675 1.786593 1.788196 0.000000 5.464584 3.982731 2.072008 3.175480 4.943336 1.013940 2.719698 6.983808 6.387648 3.233045 6.771112 2.166077 2.067392 4.535830 4.509337 2.924896 7.780729 4.894668 4.270338 2.642290 4.694604 6.872764 8.062612 6.757902 6.937911 5.753951 7.139861 4.396124 5.390940 2.871456 8.779854 7.682317 7.896057 5.975697 5.059575 4.658560 5.716834 4.666122 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400947 0.2285166 0.1488767 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 586 586 586 586 586 MxSgAt= 39 MxSgA2= 39. 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= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.62D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 3.90323661e-02 1.00955774e+00 2.30909362e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007076544 -0.017294745 0.000864169 0.013242408 -0.004039853 0.003674021 -0.010161459 0.015148750 -0.005618494 0.000060151 -0.003708738 0.000980345 0.004398577 0.002630569 0.002199101 -0.003725607 0.009836850 -0.003216668 0.008066425 -0.001690024 0.002079724 -0.000027621 -0.002720711 -0.000330755 0.004295264 -0.004236685 0.004748003 -0.003833225 -0.003253634 0.000095759 0.000534203 0.002226273 -0.000581393 -0.004747921 0.001670593 -0.001376530 0.002254266 0.000886308 0.000380407 0.003932097 0.006011131 0.000442017 0.000173516 -0.005627403 0.001474459 -0.001957651 0.004686935 -0.001487989 0.001415323 -0.000771573 -0.002776781 -0.003498240 -0.003676643 0.000222660 -0.004945695 0.001311114 -0.001341001 -0.003249540 -0.010148991 0.001655222 0.006935599 0.011051596 -0.001180504 -0.001592001 0.000235875 -0.000585662 0.001253020 -0.001214673 0.000463675 0.001551939 0.001102633 0.000429828 -0.001907256 -0.000506076 0.000170579 -0.001291275 0.000936476 0.000089367 0.001269074 0.000722138 0.001248863 -0.000414363 0.002372885 -0.001110000 0.001962672 -0.000154583 0.000351795 0.000184402 0.001239421 -0.000212315 0.001370375 -0.001830102 0.000892064 -0.002030340 -0.000945084 -0.000923177 0.001222552 0.001622986 -0.001467169 -0.001138104 -0.001218618 0.000057928 -0.001550294 0.000357922 -0.000340052 -0.002399393 -0.000669729 0.001066093 0.001503793 -0.001323419 0.000584889 -0.001845470 -0.001282273 -0.001484127 0.001766344 0.002263103 -0.000138349 0.017294745 0.003963919 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -989.421313722376 -989.421315146094 -0.000001423718 -989.421315153287 -0.000000007194 -989.421315160755 -0.000000007468 -989.421315161736 -0.000000000981 -989.421315161605 0.000000000132 -989.421315161746 -0.000000000142 -989.421315162 7 9.853139373243e+02 -5.683791723770e+03 2.021062505397e+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) PT31359.600S Thu Mar 17 16:45:48 2022 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.446967 -0.121397 -0.403479 -0.187513 -0.264027 -0.277253 -0.637751 -0.073333 -0.290644 1.055727 -0.136490 0.400352 0.387216 0.058201 -0.582545 -0.690905 -0.616859 -0.437919 -0.231543 0.225703 -0.138968 0.159328 0.148501 0.176080 0.182773 0.153233 0.143593 0.422402 0.177742 0.157914 0.141415 0.142593 0.143966 0.162122 0.163243 0.171656 0.177581 0.172210 0.414044 -0.00000 -19.16992 -19.11445 -19.10678 -14.39785 -14.38061 -14.33883 -14.31437 -10.32938 -10.32348 -10.31845 -10.23372 -10.23235 -10.21742 -10.20141 -10.18834 -10.18617 -10.18224 -10.17998 -10.16023 -10.15795 -10.15037 -1.11721 -1.08551 -1.05171 -1.02290 -0.94985 -0.93340 -0.92295 -0.86222 -0.79269 -0.76703 -0.76270 -0.73658 -0.72535 -0.69461 -0.65536 -0.64373 -0.62927 -0.60219 -0.59349 -0.56932 -0.55621 -0.54690 -0.54317 -0.52481 -0.50849 -0.49017 -0.48757 -0.48094 -0.46675 -0.45868 -0.45607 -0.44917 -0.44552 -0.43643 -0.43310 -0.42032 -0.41860 -0.41158 -0.38542 -0.38059 -0.37232 -0.36995 -0.36693 -0.36217 -0.34740 -0.33772 -0.33529 -0.32499 -0.32282 -0.31424 -0.30626 -0.29728 -0.28210 -0.27109 -0.25334 -0.23206 -0.04667 -0.02254 -0.00436 0.00071 0.01343 0.01595 0.02230 0.02603 0.02983 0.03084 0.03807 0.04144 0.04566 0.04948 0.05070 0.05410 0.05844 0.06338 0.06789 0.07160 0.07457 0.07648 0.07863 0.08147 0.08562 0.08694 0.09419 0.09998 0.10371 0.10719 0.11383 0.11524 0.11957 0.12070 0.12957 0.13155 0.13484 0.13692 0.14180 0.14282 0.14660 0.14869 0.15483 0.15704 0.16021 0.16360 0.16550 0.16826 0.17305 0.17480 0.17652 0.17969 0.18255 0.18392 0.19163 0.19313 0.19603 0.19726 0.20096 0.20247 0.20497 0.20859 0.20892 0.21364 0.21576 0.21733 0.22304 0.22674 0.22797 0.23215 0.23551 0.23713 0.24026 0.24657 0.24825 0.25228 0.25343 0.25868 0.26090 0.26302 0.26633 0.26830 0.26960 0.27383 0.27992 0.28536 0.28805 0.29115 0.29181 0.29505 0.29908 0.30317 0.30715 0.30996 0.31351 0.31684 0.31965 0.32229 0.32613 0.33026 0.33226 0.34106 0.34368 0.35291 0.35505 0.35819 0.35985 0.36340 0.37620 0.38361 0.39994 0.40131 0.40590 0.41542 0.41970 0.42908 0.43146 0.43697 0.44479 0.45032 0.45445 0.45888 0.46465 0.46937 0.48271 0.48848 0.50059 0.50969 0.51524 0.52156 0.52420 0.53156 0.53650 0.53994 0.54084 0.54933 0.56066 0.56546 0.57208 0.57493 0.57739 0.58249 0.59148 0.59753 0.60462 0.60989 0.61245 0.61838 0.63439 0.63661 0.64275 0.64637 0.65577 0.65863 0.66283 0.67052 0.67409 0.68453 0.69252 0.69657 0.70277 0.70726 0.71159 0.71445 0.71595 0.72289 0.72839 0.73192 0.74049 0.74457 0.75156 0.75577 0.75890 0.76882 0.77079 0.77421 0.78268 0.79844 0.80250 0.82105 0.82725 0.83781 0.84463 0.85804 0.86457 0.87023 0.88865 0.89321 0.90234 0.90419 0.92091 0.92392 0.93015 0.93598 0.95233 0.95988 0.97270 0.97891 0.98895 0.99349 1.00243 1.00461 1.01103 1.01757 1.02006 1.02939 1.03785 1.05571 1.06320 1.07320 1.07886 1.08542 1.08923 1.09163 1.10467 1.11828 1.12496 1.12861 1.14323 1.15115 1.15622 1.16239 1.16842 1.17380 1.17972 1.20160 1.21022 1.22707 1.25107 1.26035 1.28241 1.28776 1.29410 1.30593 1.31382 1.33538 1.34815 1.36784 1.37335 1.37931 1.38663 1.40428 1.41826 1.43088 1.44587 1.45283 1.47106 1.47311 1.49681 1.50996 1.51417 1.52590 1.53494 1.54300 1.55138 1.55459 1.55670 1.56276 1.56618 1.57265 1.57533 1.57999 1.59263 1.59382 1.61163 1.61967 1.62856 1.63210 1.64250 1.65628 1.66364 1.67058 1.67680 1.68519 1.68970 1.70404 1.71004 1.71351 1.71684 1.72977 1.73838 1.74509 1.74819 1.75492 1.76364 1.77265 1.78798 1.80309 1.81068 1.82043 1.83761 1.84564 1.86664 1.86913 1.87555 1.88018 1.88830 1.89615 1.90078 1.90129 1.92123 1.92349 1.93320 1.95085 1.95968 1.98381 1.99236 2.01125 2.01943 2.03020 2.04298 2.05891 2.07379 2.09240 2.10349 2.11125 2.11719 2.12670 2.13217 2.15133 2.17601 2.18552 2.19728 2.20559 2.20997 2.22377 2.23307 2.24211 2.27200 2.28028 2.31161 2.32142 2.33222 2.34504 2.36957 2.39576 2.40048 2.40990 2.42245 2.43097 2.44011 2.44919 2.46758 2.47657 2.48847 2.49910 2.51963 2.52867 2.53704 2.53845 2.54307 2.54765 2.55084 2.56850 2.58931 2.59659 2.61397 2.61677 2.62791 2.63774 2.64529 2.66408 2.67340 2.67936 2.70164 2.70549 2.71795 2.72521 2.73130 2.73537 2.74307 2.74808 2.76800 2.77325 2.77998 2.79019 2.80015 2.81055 2.81428 2.81827 2.82779 2.83054 2.84985 2.85765 2.86291 2.87194 2.87963 2.88638 2.89316 2.91204 2.91963 2.93285 2.93511 2.95286 2.95584 2.98798 3.00087 3.00231 3.01214 3.02974 3.04668 3.04928 3.06650 3.07582 3.11846 3.12828 3.20643 3.21635 3.25177 3.26123 3.30959 3.32098 3.34900 3.35154 3.36391 3.40586 3.41670 3.43965 3.46672 3.49001 3.52924 3.54890 3.57135 3.60471 3.63483 3.64411 3.67470 3.71449 3.76053 3.78399 3.79331 3.81751 3.82448 3.83286 3.85390 3.86704 3.87964 3.89555 3.89865 3.92264 3.94588 3.96944 3.97781 4.03625 4.03909 4.06686 4.10221 4.12244 4.12721 4.21790 4.22519 4.35864 4.46702 4.70706 4.78443 4.83887 4.89053 4.95442 4.98090 5.04108 5.08074 5.09751 5.17769 5.26206 5.32885 5.34663 5.43727 5.70777 5.82112 5.88813 23.62069 23.82182 23.85587 23.87678 23.89163 23.90977 23.91951 23.93594 23.95153 23.96713 23.98341 24.06207 24.09738 24.18575 35.52324 35.64388 35.70056 35.73064 49.92210 50.00713 50.04643 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 -0.448886 -0.143333 -0.405117 -0.178625 -0.241633 -0.281009 -0.617349 -0.053133 -0.307839 1.022109 -0.150834 0.386357 0.358611 0.062906 -0.540163 -0.673067 -0.614753 -0.460623 -0.229643 0.216911 -0.128664 0.160351 0.149155 0.176910 0.184964 0.155532 0.145166 0.414936 0.179189 0.160391 0.141969 0.143620 0.145358 0.164939 0.165808 0.172870 0.179272 0.173735 0.413614 -0.00000 5.01786116e-02 9.75372730e-01 1.51862901e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1275 2.4792 0.3860 2.5123 -100.8666 -127.9914 -126.5394 1.5161 5.8597 0.0670 17.5992 -9.5256 -8.0736 1.5161 5.8597 0.0670 37.9577 70.4074 -10.6817 -41.1680 21.2116 7.4379 -17.1264 11.6589 -5.5476 -2.0861 -5281.3694 -3518.8665 -590.0701 -77.6982 170.5556 -225.3573 -37.0345 8.9570 18.2018 -1306.7297 -1112.9268 -688.2426 52.6961 39.4541 3.8742 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.4213152 5.097E-9 1.293E-5 12.8241269,-6.5356462,-6.2884806,-3.4489744,3.6749529,-0.4343457 C01 [X(C14H18N4O3)] 0.0627934 0.9696614 -0.1809582 -0.000009246 -0.000004513 -0.000004844 0.000007347 -0.000031472 0.000011157 0.000003313 -0.000001557 -0.000003280 0.000003479 0.000040674 0.000009585 -0.000013251 0.000008517 0.000009183 0.000009482 0.000001793 0.000000829 0.000030863 0.000045746 -0.000000266 -0.000008753 0.000014977 0.000015421 -0.000000197 -0.000000225 -0.000021863 0.000016219 -0.000006823 -0.000003081 -0.000005279 -0.000011397 -0.000005055 0.000012727 0.000015558 -0.000003096 -0.000034259 -0.000056390 -0.000006308 0.000006432 -0.000005084 -0.000015247 -0.000013630 0.000000429 -0.000001529 -0.000012252 0.000003581 -0.000000593 -0.000004543 0.000002015 0.000008578 0.000011361 -0.000016866 0.000005268 -0.000003143 0.000021360 -0.000008009 -0.000021674 -0.000023070 0.000009894 0.000012909 0.000051204 -0.000011732 0.000000990 -0.000008872 -0.000001883 0.000000128 -0.000005299 -0.000003063 0.000001008 -0.000005927 0.000007348 -0.000000206 0.000001521 0.000009181 0.000004223 0.000002277 0.000001635 0.000001425 -0.000001821 0.000002955 0.000001776 -0.000008173 0.000001175 -0.000004732 -0.000001953 -0.000001973 -0.000000676 0.000002661 -0.000003070 0.000001360 -0.000002737 -0.000001194 0.000000846 -0.000001360 -0.000001868 0.000002346 -0.000001141 -0.000001686 -0.000003429 0.000002960 -0.000003625 -0.000001139 0.000003629 -0.000004083 0.000001922 -0.000010838 0.000007666 0.000004284 -0.000005443 0.000003826 0.000002934 -0.000009849 0.000005440 -0.000000964 0.000001910 -0.000001792 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 CONF67 octanol 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 CONF67 octanol 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/octanol/CONF67/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 1.2263 1.3496 1.4427 1.2319 1.4171 1.3955 1.4419 1.4633 1.3365 1.0214 1.3883 1.3526 1.0139 1.3147 1.3632 1.5319 1.5315 1.0962 1.0967 1.0928 1.0909 1.4019 1.392 1.5299 1.096 1.0973 1.3875 1.3971 1.0779 1.3944 1.0831 1.0954 1.0954 1.0945 1.3998 1.0839 1.0839 1.0916 1.0886 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 38 116.3142 108.4322 123.6792 127.8424 121.6149 120.0502 117.0397 110.8258 128.0838 121.0904 119.4292 113.6932 108.8943 107.7766 109.8826 109.6111 106.7305 112.9618 106.7187 108.3827 110.3175 110.4628 107.796 106.5012 133.0755 120.4194 112.6488 109.5237 109.1198 109.3302 109.6594 106.363 107.057 130.43 122.5121 107.1835 123.1206 129.6959 118.701 125.6793 115.6123 117.3236 121.4067 121.2697 117.017 120.9725 122.0104 111.1843 111.048 111.3914 107.609 107.7274 107.7033 121.8459 118.7008 119.4533 120.8813 119.4207 119.698 122.0425 109.762 128.1955 110.6068 105.2873 110.596 110.2329 109.8322 110.2079 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 0.0733 -179.8724 60.8445 179.9097 -61.0604 0.0549 -179.1995 -177.6431 3.1025 -0.1473 179.881 177.4269 -2.5448 5.0638 -174.0053 -172.1704 8.7605 83.7781 -154.822 -38.9669 -82.839 38.5609 154.416 7.2372 -173.7681 174.2381 -6.7671 -0.1532 179.523 179.814 -0.5097 0.1869 -179.8439 -179.783 0.1861 179.5246 -0.4402 179.9686 0.0273 62.2339 -57.1087 -176.1877 -60.637 -179.9795 60.9415 -176.0574 64.6001 -54.4789 179.7753 -58.3203 57.7378 -57.8977 64.0067 -179.9352 59.0917 -179.0038 -62.9457 0.0561 -179.6517 179.4245 -0.2833 179.4191 -0.6368 0.2481 -179.8077 -59.7382 60.0491 -179.906 178.248 -61.9647 58.0802 61.994 -178.2187 -58.1738 -179.5427 0.3521 0.0903 179.9851 -0.0392 179.9344 -179.9834 -0.0099 0.1227 -179.9771 -179.7709 0.1292 -0.1504 179.9497 179.8763 -0.0237 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00138 0.00229 0.00284 0.00291 0.00365 0.00431 0.00470 0.00515 0.00995 0.01175 0.01236 0.01567 0.01602 0.01673 0.01708 0.01891 0.01988 0.02400 0.02557 0.02799 0.02974 0.03050 0.03403 0.03433 0.03606 0.03781 0.03794 0.03925 0.04299 0.04514 0.04551 0.04851 0.05620 0.07039 0.07303 0.08269 0.08295 0.08399 0.09516 0.09889 0.10639 0.10797 0.11744 0.11860 0.12039 0.12147 0.12191 0.12375 0.12627 0.13575 0.13756 0.15772 0.16367 0.17531 0.18600 0.18725 0.18759 0.19204 0.19302 0.19453 0.21284 0.22062 0.22130 0.22346 0.23234 0.23724 0.24286 0.24756 0.27063 0.27553 0.28010 0.29070 0.30609 0.31255 0.32100 0.32332 0.32489 0.32725 0.32818 0.32953 0.33195 0.33349 0.33402 0.33661 0.33688 0.33967 0.34467 0.35369 0.35620 0.35715 0.35730 0.36002 0.36774 0.37352 0.37898 0.39584 0.40031 0.41262 0.41718 0.45056 0.45692 0.46449 0.48281 0.49367 0.50284 0.51530 0.53479 0.72286 0.75801 0.77118 0.83088 Angle between quadratic step and forces= 76.15 degrees. 1 2 0.00081083 0.00000029 0.00000014 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 2.31737 2.55039 2.72625 2.32798 2.67788 2.63708 2.72477 2.76530 2.52567 1.93009 2.62347 2.55609 1.91607 2.48439 2.57609 2.89490 2.89411 2.07145 2.07248 2.06507 2.06158 2.64922 2.63051 2.89107 2.07120 2.07359 2.62190 2.64011 2.03698 2.63501 2.04686 2.07004 2.06999 2.06824 2.64515 2.04836 2.04818 2.06290 2.05713 2.06288 2.03007 1.89250 2.15861 2.23127 2.12258 2.09527 2.04273 1.93427 2.23548 2.11343 2.08443 1.98432 1.90056 1.88106 1.91781 1.91308 1.86280 1.97156 1.86259 1.89163 1.92540 1.92794 1.88139 1.85880 2.32261 2.10172 1.96609 1.91155 1.90450 1.90817 1.91392 1.85638 1.86850 2.27643 2.13824 1.87071 2.14886 2.26362 2.07172 2.19352 2.01782 2.04768 2.11895 2.11656 2.04233 2.11137 2.12948 1.94053 1.93815 1.94415 1.87813 1.88020 1.87978 2.12661 2.07172 2.08485 2.10978 2.08428 2.08912 2.13004 1.91571 2.23743 1.93045 1.83761 1.93026 1.92393 1.91693 1.92349 0.00128 -3.13937 1.06194 3.14002 -1.06570 0.00096 -3.12762 -3.10046 0.05415 -0.00257 3.13952 3.09668 -0.04441 0.08838 -3.03697 -3.00494 0.15290 1.46220 -2.70215 -0.68010 -1.44581 0.67302 2.69507 0.12631 -3.03283 3.04103 -0.11811 -0.00267 3.13327 3.13835 -0.00890 0.00326 -3.13887 -3.13781 0.00325 3.13330 -0.00768 3.14105 0.00048 1.08619 -0.99673 -3.07505 -1.05831 -3.14124 1.06363 -3.07278 1.12748 -0.95084 3.13767 -1.01788 1.00772 -1.01051 1.11713 -3.14046 1.03135 -3.12421 -1.09861 0.00098 -3.13551 3.13155 -0.00494 3.13145 -0.01111 0.00433 -3.13824 -1.04263 1.04806 -3.13995 3.11101 -1.08149 1.01369 1.08200 -3.11050 -1.01532 -3.13361 0.00615 0.00158 3.14133 -0.00068 3.14045 -3.14130 -0.00017 0.00214 -3.14119 -3.13759 0.00226 -0.00263 3.14071 3.13943 -0.00041 0.00001 0.00002 0.00003 -0.00000 -0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00003 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -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 0.00001 -0.00000 0.00000 0.00002 -0.00002 -0.00000 0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 -0.00001 0.00007 0.00016 0.00001 -0.00001 -0.00012 0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00008 -0.00008 -0.00004 -0.00000 0.00000 0.00001 0.00001 0.00002 0.00002 0.00003 -0.00001 0.00000 0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00001 0.00005 0.00000 0.00000 -0.00002 0.00001 -0.00003 -0.00007 0.00002 -0.00004 -0.00001 -0.00006 -0.00008 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00003 0.00005 0.00002 0.00002 -0.00004 -0.00008 0.00008 -0.00004 0.00000 0.00001 0.00004 -0.00011 -0.00001 0.00000 0.00001 0.00003 0.00004 -0.00002 -0.00001 -0.00001 -0.00004 -0.00002 0.00004 -0.00002 0.00002 0.00006 -0.00007 0.00001 0.00002 -0.00003 0.00000 0.00003 -0.00003 0.00000 0.00002 -0.00002 0.00003 0.00002 0.00001 -0.00001 -0.00003 -0.00003 -0.00000 0.00002 -0.00002 0.00001 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00010 -0.00005 -0.00005 0.00003 0.00012 0.00004 0.00014 0.00011 0.00038 0.00034 0.00033 0.00002 0.00028 0.00065 0.00091 -0.00008 -0.00026 -0.00074 -0.00091 0.00037 0.00050 0.00112 0.00125 -0.00140 -0.00136 -0.00151 -0.00066 -0.00061 -0.00076 0.00029 0.00015 -0.00044 -0.00059 -0.00010 -0.00022 0.00004 -0.00008 0.00011 0.00030 -0.00001 0.00018 0.00003 -0.00018 -0.00018 -0.00021 0.00001 -0.00000 0.00010 -0.00008 -0.00009 0.00001 -0.00001 -0.00003 0.00008 0.00040 0.00045 0.00041 0.00051 0.00055 0.00052 0.00039 0.00044 0.00040 0.00004 0.00015 -0.00018 -0.00007 -0.00022 -0.00023 0.00007 0.00006 0.00001 0.00003 0.00002 -0.00006 -0.00004 -0.00005 -0.00001 0.00002 0.00000 0.00015 0.00015 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00004 0.00002 0.00004 0.00001 -0.00004 -0.00002 -0.00005 -0.00002 -0.00001 0.00007 0.00016 0.00001 -0.00001 -0.00012 0.00003 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00008 -0.00008 -0.00004 -0.00000 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-0.00010 -0.00022 0.00004 -0.00008 0.00011 0.00030 -0.00001 0.00018 0.00003 -0.00018 -0.00018 -0.00021 0.00001 -0.00000 0.00010 -0.00008 -0.00009 0.00001 -0.00001 -0.00003 0.00008 0.00040 0.00045 0.00041 0.00051 0.00055 0.00052 0.00039 0.00044 0.00040 0.00004 0.00015 -0.00018 -0.00007 -0.00022 -0.00023 0.00007 0.00006 0.00001 0.00003 0.00002 -0.00006 -0.00004 -0.00005 -0.00001 0.00002 0.00000 0.00015 0.00015 0.00001 0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00004 0.00002 0.00004 0.00001 -0.00004 -0.00002 -0.00005 -0.00002 2.31736 2.55046 2.72641 2.32799 2.67787 2.63696 2.72480 2.76533 2.52568 1.93008 2.62346 2.55610 1.91607 2.48447 2.57601 2.89487 2.89411 2.07145 2.07249 2.06508 2.06160 2.64925 2.63054 2.89106 2.07120 2.07360 2.62195 2.64008 2.03700 2.63500 2.04686 2.07005 2.06999 2.06825 2.64520 2.04837 2.04819 2.06288 2.05714 2.06285 2.03000 1.89252 2.15857 2.23126 2.12252 2.09519 2.04272 1.93426 2.23548 2.11344 2.08444 1.98435 1.90062 1.88107 1.91784 1.91303 1.86271 1.97164 1.86255 1.89164 1.92542 1.92798 1.88128 1.85878 2.32261 2.10173 1.96613 1.91159 1.90448 1.90817 1.91391 1.85635 1.86848 2.27647 2.13822 1.87072 2.14892 2.26355 2.07173 2.19354 2.01778 2.04768 2.11897 2.11653 2.04234 2.11139 2.12946 1.94057 1.93818 1.94415 1.87812 1.88017 1.87975 2.12661 2.07174 2.08483 2.10978 2.08429 2.08911 2.13001 1.91573 2.23745 1.93035 1.83756 1.93021 1.92396 1.91705 1.92353 0.00142 -3.13926 1.06232 3.14035 -1.06537 0.00098 -3.12734 -3.09981 0.05506 -0.00265 3.13926 3.09594 -0.04533 0.08875 -3.03646 -3.00382 0.15415 1.46080 -2.70351 -0.68161 -1.44647 0.67240 2.69430 0.12660 -3.03268 3.04059 -0.11869 -0.00277 3.13305 3.13838 -0.00898 0.00338 -3.13857 -3.13782 0.00343 3.13333 -0.00786 3.14087 0.00026 1.08620 -0.99674 -3.07495 -1.05839 -3.14133 1.06364 -3.07279 1.12746 -0.95076 3.13807 -1.01743 1.00813 -1.01000 1.11768 -3.13994 1.03174 -3.12377 -1.09821 0.00102 -3.13536 3.13137 -0.00501 3.13123 -0.01134 0.00440 -3.13818 -1.04262 1.04809 -3.13993 3.11095 -1.08153 1.01364 1.08199 -3.11049 -1.01532 -3.13346 0.00630 0.00159 3.14135 -0.00070 3.14044 -3.14131 -0.00018 0.00218 -3.14117 -3.13756 0.00227 -0.00267 3.14069 3.13939 -0.00043 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000034 0.000006 0.003846 0.000811 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -4.152288e-08 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 591 A 570 A 570 900 591 77 77 1688.0307690036 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 -0.0363849929 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 6.240231 0.000000 6.332489 2.259032 0.000000 2.298075 4.599979 4.172024 0.000000 2.280787 4.311348 5.043668 2.351905 0.000000 4.483670 4.179649 2.704639 2.211846 4.185798 0.000000 4.208434 2.218987 2.335122 2.383409 2.709094 2.414457 0.000000 3.473203 5.692169 6.858804 4.454367 2.497435 6.270483 4.656781 0.000000 2.833418 5.231540 6.330011 3.728395 1.463335 5.639430 4.017399 1.531918 0.000000 2.820289 5.728529 4.811190 1.417071 3.679753 2.243753 3.541673 5.618946 4.958485 0.000000 4.526736 4.892414 6.281487 4.845307 3.067616 6.236677 4.358900 1.531496 2.564719 6.099629 0.000000 4.166469 5.504920 4.080278 2.258754 4.589511 1.388280 3.542070 6.618917 5.986174 1.401909 6.843330 0.000000 3.613079 3.451333 2.776565 1.395481 2.882986 1.352626 1.314684 5.007994 4.333111 2.281656 4.997023 2.256580 0.000000 1.226299 5.021220 5.183441 1.441886 1.336530 3.617599 2.999060 3.250139 2.445024 2.520569 3.979377 3.647858 2.548577 0.000000 2.899036 7.086013 6.191463 2.576847 4.485722 3.564890 4.878750 6.157834 5.542494 1.392004 6.878207 2.424702 3.656355 3.173193 0.000000 5.246626 6.694154 4.992831 3.591309 5.940241 2.520051 4.862314 7.912229 7.309217 2.445658 8.161517 1.387451 3.612648 4.914608 2.852609 0.000000 5.564711 5.978261 7.295375 5.997983 4.476216 7.285339 5.587258 2.547656 3.925477 7.122554 1.529890 7.836705 6.157155 5.188948 7.809007 9.077383 0.000000 4.279547 8.035345 6.813338 3.766700 5.842639 4.108989 5.890586 7.518347 6.936498 2.382196 8.180849 2.743305 4.593350 4.547262 1.397084 2.430472 9.044914 0.000000 5.267666 7.874790 6.318336 4.160939 6.453679 3.717329 5.890326 8.289396 7.702861 2.775004 8.745330 2.372126 4.583189 5.258105 2.444343 1.394388 9.612615 1.399753 0.000000 5.564886 1.349608 1.231911 3.618955 3.997240 2.852212 1.363210 5.743054 5.199571 4.576330 5.165682 4.204499 2.312555 4.360719 5.961713 5.356304 6.275277 6.809669 6.564422 0.000000 7.666982 1.442669 2.654420 5.926631 5.751349 5.142741 3.555142 7.011877 6.621225 6.947374 6.064877 6.523630 4.674984 6.446891 8.330131 7.578517 6.997197 9.172533 8.852787 2.372541 0.000000 3.001749 6.172210 7.026538 4.212795 2.749764 6.092313 4.854605 1.096163 2.153113 5.186654 2.165395 6.253678 4.947076 3.041443 5.568525 7.462011 2.779629 6.882865 7.716601 6.013814 7.516827 0.000000 4.205969 6.588417 7.892266 5.459683 3.414048 7.339634 5.688001 1.096707 2.139020 6.586406 2.162340 7.649150 6.067244 4.167845 7.011977 8.928161 2.784959 8.378071 9.233612 6.747385 7.865465 1.759682 0.000000 3.803820 5.014320 6.413474 4.399647 2.062907 6.110296 4.204007 2.168757 1.092791 5.706985 2.800111 6.620264 4.770162 3.269396 6.396224 7.974283 4.225461 7.778112 8.468483 5.222551 6.323542 3.063926 2.503620 0.000000 2.564400 6.174295 7.110647 4.018705 2.082883 6.103725 4.779548 2.169206 1.090943 5.059536 3.502337 6.237243 4.876133 2.612464 5.391811 7.483835 4.712442 6.779792 7.697758 6.033950 7.580210 2.497124 2.439086 1.764390 0.000000 4.287956 4.045912 5.260681 4.124889 2.733554 5.276783 3.435637 2.160719 2.798199 5.377756 1.096030 5.970870 4.090105 3.539952 6.293038 7.282579 2.156833 7.537646 7.967950 4.195040 5.244851 2.520295 3.066376 3.118406 3.807901 0.000000 5.197998 4.673420 6.383016 5.393791 3.404329 6.683324 4.547774 2.156481 2.787929 6.737598 1.097294 7.421622 5.397200 4.543870 7.596921 8.779800 2.161982 8.920534 9.443314 5.205332 5.751403 3.065824 2.504181 2.576378 3.767024 1.755840 0.000000 3.154952 3.291692 4.175322 2.458749 1.021361 3.796309 1.870762 3.012911 2.163651 3.874812 3.085910 4.496307 2.444538 2.017583 4.919116 5.882605 4.528377 6.196102 6.601260 3.060010 4.730842 3.396215 3.969723 2.381211 2.980169 2.512208 3.254475 0.000000 2.333738 7.522189 6.906960 2.923812 4.323097 4.402614 5.307110 5.736290 5.142592 2.159496 6.659256 3.409805 4.215814 3.004419 1.077925 3.930517 7.564591 2.162672 3.423102 6.514885 8.846069 5.097700 6.476511 6.054855 4.815568 6.232960 7.398280 4.956928 0.000000 6.242976 6.840273 4.891712 4.409748 6.719699 2.848080 5.261187 8.721350 8.132336 3.425944 8.831362 2.155228 4.132269 5.801550 3.935653 1.083149 9.725375 3.422463 2.172258 5.492083 7.542639 8.316959 9.766371 8.732319 8.387221 7.886958 9.405245 6.530386 5.013576 0.000000 6.088205 6.848896 8.286997 6.808472 5.082668 8.245233 6.493681 2.813108 4.243413 7.937668 2.179845 8.748966 7.070119 5.844313 8.530798 9.998807 1.095419 9.801030 10.463920 7.220877 7.858016 3.135621 2.603744 4.449686 4.890278 3.076047 2.527132 5.245673 8.175424 10.693078 0.000000 5.321592 6.429768 7.446351 5.842011 4.651275 7.139508 5.759104 2.813437 4.245070 6.807842 2.178115 7.543526 6.118367 5.091898 7.380058 8.699287 1.095390 8.547665 9.140166 6.520449 7.488845 2.598633 3.149918 4.780986 4.916856 2.519345 3.078959 4.811699 7.125563 9.371162 1.767998 0.000000 6.404932 5.795764 7.188976 6.522751 5.128135 7.529701 5.764721 3.501625 4.739194 7.663425 2.181711 8.216625 6.463233 5.890309 8.466785 9.444183 1.094467 9.655481 10.094860 6.227460 6.631772 3.787115 3.788785 4.908503 5.624899 2.499270 2.505508 4.979428 8.331761 9.993412 1.768588 1.768293 0.000000 4.790253 9.073039 7.895888 4.688897 6.600647 5.191281 6.903744 8.116035 7.567890 3.364690 8.898291 3.827192 5.622723 5.275898 2.140394 3.405317 9.705564 1.083946 2.150898 7.867720 10.235432 7.412725 8.897035 8.450018 7.284846 8.334464 9.673651 7.058919 2.477325 4.312415 10.398490 9.152234 10.378444 0.000000 6.291329 8.819361 7.131101 5.242881 7.536896 4.639930 6.901737 9.346085 8.777486 3.858694 9.798271 3.360270 5.606640 6.333925 3.417474 2.145650 10.623200 2.153437 1.083851 7.489211 9.724142 8.740868 10.281748 9.548040 8.746288 9.011434 10.511079 7.678103 4.308028 2.501076 11.480184 10.110606 11.089890 2.469716 0.000000 8.073429 2.093211 2.657647 6.209322 6.233713 5.210776 3.922371 7.757867 7.192716 7.125062 6.941072 6.582933 4.912615 6.849047 8.505865 7.543668 7.968401 9.262032 8.849428 2.680388 1.091639 8.257712 8.621170 6.867448 8.077504 6.118392 6.618161 5.225453 9.084305 7.419076 8.820602 8.445050 7.663858 10.331536 9.670630 0.000000 8.150948 2.023477 3.711435 6.618489 6.077772 6.085529 4.241110 7.063741 6.738518 7.746849 6.022061 7.448067 5.466358 6.945376 9.108535 8.562969 6.900328 10.035299 9.802557 3.244411 1.088589 7.690958 7.809487 6.298784 7.730551 5.346473 5.535621 5.072301 9.537628 8.580543 7.665369 7.525528 6.461070 11.081662 10.705889 1.788477 0.000000 8.028054 2.093070 2.659476 6.209432 6.252278 5.216490 3.924395 7.385091 7.164886 7.127328 6.335080 6.588389 4.915329 6.832974 8.510388 7.552621 7.086890 9.269714 8.858781 2.681738 1.091628 7.783066 8.278662 6.986104 8.150675 5.439837 6.144662 5.254955 9.087530 7.430222 8.013272 7.479742 6.619914 10.339963 9.681675 1.786593 1.788196 0.000000 5.464584 3.982731 2.072008 3.175480 4.943336 1.013940 2.719698 6.983808 6.387648 3.233045 6.771112 2.166077 2.067392 4.535830 4.509337 2.924896 7.780729 4.894668 4.270338 2.642290 4.694604 6.872764 8.062612 6.757902 6.937911 5.753951 7.139861 4.396124 5.390940 2.871456 8.779854 7.682317 7.896057 5.975697 5.059575 4.658560 5.716834 4.666122 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400947 0.2285166 0.1488767 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= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.62D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.421315161661 -989.421315162 1 9.853139365475e+02 -5.683791730897e+03 2.021062513300e+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 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 9.8629, EpsInf= 2.0435) Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. 12085 words used for storage of precomputed grid. Two-electron integrals replicated using symmetry. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 384. FoF2E skips out because all densities are zero. CalDSu exits because no D1Ps are significant. FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 760000000 NMat= 117 IRICut= 292 DoRegI=T DoRafI=T ISym2E= 2 IDoP0=3 IntGTp=3. 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= 2.87D+02 9.01D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 3.78D-14 1.00D-09 XBig12= 4.16D+01 1.28D+00. 117 vectors produced by pass 2 Test12= 3.78D-14 1.00D-09 XBig12= 3.32D-01 7.52D-02. 117 vectors produced by pass 3 Test12= 3.78D-14 1.00D-09 XBig12= 1.48D-03 3.02D-03. 117 vectors produced by pass 4 Test12= 3.78D-14 1.00D-09 XBig12= 3.11D-06 1.36D-04. 99 vectors produced by pass 5 Test12= 3.78D-14 1.00D-09 XBig12= 4.85D-09 4.32D-06. 40 vectors produced by pass 6 Test12= 3.78D-14 1.00D-09 XBig12= 7.03D-12 2.39D-07. 3 vectors produced by pass 7 Test12= 3.78D-14 1.00D-09 XBig12= 9.59D-15 1.35D-08. InvSVY: IOpt=1 It= 1 EMax= 1.95D-14 Solved reduced A of dimension 727 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 289.84 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 365.348 -42.062 319.418 29.436 14.573 184.748 378.193 -38.294 348.227 36.391 17.322 204.804 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT27785.300S Thu Mar 17 17:45:23 2022 -19.16992 -19.11445 -19.10678 -14.39785 -14.38061 -14.33883 -14.31437 -10.32938 -10.32348 -10.31845 -10.23372 -10.23235 -10.21742 -10.20141 -10.18834 -10.18617 -10.18224 -10.17998 -10.16023 -10.15795 -10.15038 -1.11721 -1.08551 -1.05171 -1.02290 -0.94985 -0.93340 -0.92295 -0.86222 -0.79269 -0.76703 -0.76270 -0.73658 -0.72535 -0.69461 -0.65536 -0.64373 -0.62927 -0.60219 -0.59349 -0.56932 -0.55621 -0.54690 -0.54317 -0.52481 -0.50849 -0.49017 -0.48757 -0.48094 -0.46675 -0.45868 -0.45607 -0.44917 -0.44552 -0.43643 -0.43310 -0.42032 -0.41860 -0.41158 -0.38542 -0.38059 -0.37232 -0.36995 -0.36693 -0.36217 -0.34740 -0.33772 -0.33529 -0.32499 -0.32282 -0.31424 -0.30626 -0.29728 -0.28210 -0.27109 -0.25334 -0.23206 -0.04667 -0.02254 -0.00436 0.00071 0.01343 0.01595 0.02230 0.02603 0.02983 0.03084 0.03807 0.04144 0.04566 0.04948 0.05070 0.05410 0.05844 0.06338 0.06789 0.07160 0.07457 0.07648 0.07863 0.08147 0.08562 0.08694 0.09419 0.09998 0.10371 0.10719 0.11383 0.11524 0.11957 0.12070 0.12957 0.13155 0.13484 0.13692 0.14180 0.14282 0.14660 0.14869 0.15483 0.15704 0.16021 0.16360 0.16550 0.16826 0.17305 0.17480 0.17652 0.17969 0.18255 0.18392 0.19163 0.19313 0.19603 0.19726 0.20096 0.20247 0.20497 0.20859 0.20892 0.21364 0.21576 0.21733 0.22304 0.22674 0.22797 0.23215 0.23551 0.23713 0.24026 0.24657 0.24825 0.25228 0.25343 0.25868 0.26090 0.26302 0.26633 0.26830 0.26960 0.27383 0.27992 0.28536 0.28805 0.29115 0.29181 0.29505 0.29908 0.30317 0.30715 0.30996 0.31351 0.31684 0.31965 0.32229 0.32613 0.33026 0.33226 0.34106 0.34368 0.35291 0.35505 0.35819 0.35985 0.36340 0.37620 0.38361 0.39994 0.40131 0.40590 0.41542 0.41970 0.42908 0.43146 0.43697 0.44479 0.45032 0.45445 0.45888 0.46465 0.46937 0.48271 0.48848 0.50059 0.50969 0.51524 0.52156 0.52420 0.53156 0.53650 0.53994 0.54084 0.54933 0.56066 0.56546 0.57208 0.57493 0.57739 0.58249 0.59148 0.59753 0.60462 0.60989 0.61245 0.61838 0.63439 0.63661 0.64275 0.64637 0.65577 0.65863 0.66283 0.67052 0.67409 0.68453 0.69252 0.69657 0.70277 0.70726 0.71159 0.71445 0.71595 0.72289 0.72839 0.73192 0.74049 0.74457 0.75156 0.75577 0.75890 0.76882 0.77079 0.77421 0.78268 0.79844 0.80250 0.82105 0.82725 0.83781 0.84463 0.85804 0.86457 0.87023 0.88865 0.89321 0.90234 0.90419 0.92091 0.92392 0.93015 0.93598 0.95233 0.95988 0.97270 0.97891 0.98895 0.99349 1.00243 1.00461 1.01103 1.01757 1.02006 1.02939 1.03785 1.05571 1.06320 1.07320 1.07886 1.08542 1.08923 1.09163 1.10467 1.11828 1.12496 1.12861 1.14323 1.15115 1.15622 1.16239 1.16842 1.17380 1.17972 1.20160 1.21022 1.22707 1.25107 1.26035 1.28241 1.28776 1.29410 1.30593 1.31382 1.33538 1.34815 1.36784 1.37335 1.37931 1.38663 1.40428 1.41826 1.43088 1.44587 1.45283 1.47106 1.47311 1.49681 1.50996 1.51417 1.52590 1.53494 1.54300 1.55138 1.55459 1.55670 1.56276 1.56618 1.57265 1.57533 1.57999 1.59263 1.59382 1.61163 1.61967 1.62856 1.63210 1.64250 1.65628 1.66364 1.67058 1.67680 1.68519 1.68970 1.70404 1.71004 1.71351 1.71684 1.72977 1.73838 1.74509 1.74819 1.75492 1.76364 1.77265 1.78798 1.80309 1.81068 1.82043 1.83761 1.84564 1.86664 1.86913 1.87555 1.88018 1.88830 1.89615 1.90078 1.90129 1.92123 1.92349 1.93320 1.95085 1.95968 1.98381 1.99236 2.01125 2.01943 2.03020 2.04298 2.05891 2.07379 2.09240 2.10349 2.11125 2.11719 2.12670 2.13217 2.15133 2.17601 2.18552 2.19728 2.20559 2.20997 2.22377 2.23307 2.24211 2.27200 2.28028 2.31161 2.32142 2.33222 2.34504 2.36957 2.39576 2.40048 2.40990 2.42245 2.43097 2.44011 2.44919 2.46758 2.47657 2.48847 2.49910 2.51963 2.52867 2.53704 2.53845 2.54307 2.54765 2.55084 2.56850 2.58931 2.59659 2.61397 2.61677 2.62791 2.63774 2.64529 2.66408 2.67340 2.67936 2.70164 2.70549 2.71795 2.72521 2.73130 2.73537 2.74307 2.74808 2.76800 2.77325 2.77998 2.79019 2.80015 2.81055 2.81428 2.81827 2.82779 2.83054 2.84985 2.85765 2.86291 2.87194 2.87963 2.88638 2.89316 2.91204 2.91963 2.93285 2.93511 2.95286 2.95584 2.98798 3.00087 3.00231 3.01214 3.02974 3.04668 3.04928 3.06650 3.07582 3.11846 3.12828 3.20643 3.21635 3.25177 3.26123 3.30959 3.32098 3.34900 3.35154 3.36391 3.40586 3.41670 3.43965 3.46672 3.49001 3.52924 3.54890 3.57135 3.60471 3.63483 3.64411 3.67470 3.71449 3.76053 3.78399 3.79331 3.81751 3.82448 3.83286 3.85390 3.86704 3.87964 3.89555 3.89865 3.92264 3.94588 3.96944 3.97781 4.03625 4.03909 4.06686 4.10221 4.12244 4.12721 4.21790 4.22519 4.35864 4.46702 4.70706 4.78443 4.83887 4.89053 4.95442 4.98090 5.04108 5.08074 5.09751 5.17769 5.26206 5.32885 5.34663 5.43727 5.70777 5.82112 5.88813 23.62069 23.82182 23.85587 23.87678 23.89163 23.90977 23.91951 23.93594 23.95153 23.96713 23.98341 24.06207 24.09738 24.18575 35.52324 35.64388 35.70056 35.73064 49.92210 50.00713 50.04643 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 -0.448886 -0.143333 -0.405117 -0.178625 -0.241633 -0.281009 -0.617349 -0.053133 -0.307839 1.022109 -0.150834 0.386357 0.358611 0.062906 -0.540163 -0.673067 -0.614753 -0.460623 -0.229642 0.216910 -0.128664 0.160351 0.149155 0.176910 0.184964 0.155532 0.145166 0.414936 0.179189 0.160391 0.141969 0.143620 0.145358 0.164939 0.165808 0.172870 0.179272 0.173735 0.413614 -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 -0.448886 -0.143333 -0.405117 -0.178625 0.173303 0.132605 -0.617349 0.256373 0.054034 1.022109 0.149864 0.386357 0.358611 0.062906 -0.360974 -0.512675 -0.183806 -0.295685 -0.063834 0.216910 0.397212 -0.00000 5.01802755e-02 9.75373969e-01 1.51863566e-01 3.65348487e+02 -4.20619398e+01 3.19418136e+02 2.94359149e+01 1.45731679e+01 1.84747963e+02 -7.5236 -3.2411 -0.0005 -0.0003 0.0007 6.9734 13.5905 28.2374 47.8491 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 13.3691 28.2249 47.8001 56.5666 67.4345 78.2697 87.0794 94.6773 125.5957 136.9064 163.0677 182.0335 215.1835 248.4290 250.9472 262.4967 274.0921 299.6628 307.7928 326.8521 352.6432 392.2260 412.2991 419.1905 433.7814 531.5349 553.1479 575.4193 592.8122 633.0411 650.6604 699.3439 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1.419 19 0.698 1.659 1.374 20 0.711 1.622 1.276 21 0.729 1.570 1.154 22 0.760 1.487 0.992 23 0.776 1.444 0.919 24 0.782 1.429 0.895 25 0.795 1.397 0.846 26 0.887 1.180 0.584 27 0.909 1.133 0.538 28 0.932 1.084 0.494 29 0.950 1.047 0.462 0.336060e+24 23.526417 54.171578 0.214418e+09 8.331261 19.183437 0.100000e+01 0.000000 0.000000 0.194250e+09 8.288361 19.084655 0.806856e+07 6.906796 15.903485 nol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1275 2.4792 0.3860 2.5123 -100.8666 -127.9914 -126.5394 1.5161 5.8597 0.0670 17.5992 -9.5256 -8.0736 1.5161 5.8597 0.0670 37.9578 70.4075 -10.6817 -41.1680 21.2116 7.4379 -17.1264 11.6589 -5.5476 -2.0861 -5281.3690 -3518.8662 -590.0701 -77.6982 170.5556 -225.3573 -37.0345 8.9570 18.2018 -1306.7297 -1112.9268 -688.2426 52.6961 39.4541 3.8742 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -989.4213152 3.1E-9 1.293E-5 0.317122 0.3371446 -989.0841706 -989.0832264 -989.1553412 12.8241287,-6.5356383,-6.2884905,-3.4489789,3.6749531,-0.4343499 C01 [X(C14H18N4O3)] 0.0627918 0.9696629 -0.1809589 -1.1892544 -0.3141189 -0.0534714 -0.5175771 -1.7768613 0.1255175 -0.0680173 0.1226659 -0.5495302 -2.3381287 -0.9720825 -0.0987468 -0.6710899 -1.1568812 0.0631846 -0.1679175 0.0163284 -0.4270469 -0.9951496 0.4352367 -0.1860953 -0.1927807 -1.8391458 0.2815069 -0.0355228 0.4081152 -0.6014479 -1.4321144 0.3389573 -0.2577648 0.0729773 -2.0404167 0.389788 -0.2135976 0.4625936 -0.2702984 -1.7260876 0.1828915 -0.1600207 0.1208046 -0.9977556 0.0131698 -0.4491809 0.0503172 -0.6422556 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0.0553962 -0.0307227 -0.0600133 -0.1187217 -0.0215255 0.0101689 0.0135132 0.0840159 -0.1078797 0.3269673 0.0395733 -0.0177166 0.0784841 0.5103573 -0.0179285 -0.0301617 -0.0260919 0.3749111 376.6811059|35.0700887|308.7905438|18.965495|-22.8487046|184.042937 -0.000009258 -0.000004534 -0.000004844 0.000007431 -0.000031522 0.000011182 0.000003374 -0.000001649 -0.000003247 0.000003482 0.000040647 0.000009589 -0.000013233 0.000008503 0.000009200 0.000009498 0.000001796 0.000000830 0.000030926 0.000045671 -0.000000226 -0.000008756 0.000014984 0.000015418 -0.000000168 -0.000000243 -0.000021876 0.000016207 -0.000006861 -0.000003078 -0.000005290 -0.000011404 -0.000005032 0.000012789 0.000015603 -0.000003093 -0.000034389 -0.000056399 -0.000006343 0.000006438 -0.000005058 -0.000015252 -0.000013647 0.000000429 -0.000001527 -0.000012270 0.000003580 -0.000000593 -0.000004542 0.000002014 0.000008582 0.000011357 -0.000016861 0.000005268 -0.000003144 0.000021349 -0.000008006 -0.000021813 -0.000022796 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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 17-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 scrf=(smd,Solvent=n-Octanol) 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/oct #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,6=200,9=1/99 Wavefunction benomyl CONF67 octanol 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 1688.0307690036 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 -0.0363849929 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.240231 0.000000 6.332489 2.259032 0.000000 2.298075 4.599979 4.172024 0.000000 2.280787 4.311348 5.043668 2.351905 0.000000 4.483670 4.179649 2.704639 2.211846 4.185798 0.000000 4.208434 2.218987 2.335122 2.383409 2.709094 2.414457 0.000000 3.473203 5.692169 6.858804 4.454367 2.497435 6.270483 4.656781 0.000000 2.833418 5.231540 6.330011 3.728395 1.463335 5.639430 4.017399 1.531918 0.000000 2.820289 5.728529 4.811190 1.417071 3.679753 2.243753 3.541673 5.618946 4.958485 0.000000 4.526736 4.892414 6.281487 4.845307 3.067616 6.236677 4.358900 1.531496 2.564719 6.099629 0.000000 4.166469 5.504920 4.080278 2.258754 4.589511 1.388280 3.542070 6.618917 5.986174 1.401909 6.843330 0.000000 3.613079 3.451333 2.776565 1.395481 2.882986 1.352626 1.314684 5.007994 4.333111 2.281656 4.997023 2.256580 0.000000 1.226299 5.021220 5.183441 1.441886 1.336530 3.617599 2.999060 3.250139 2.445024 2.520569 3.979377 3.647858 2.548577 0.000000 2.899036 7.086013 6.191463 2.576847 4.485722 3.564890 4.878750 6.157834 5.542494 1.392004 6.878207 2.424702 3.656355 3.173193 0.000000 5.246626 6.694154 4.992831 3.591309 5.940241 2.520051 4.862314 7.912229 7.309217 2.445658 8.161517 1.387451 3.612648 4.914608 2.852609 0.000000 5.564711 5.978261 7.295375 5.997983 4.476216 7.285339 5.587258 2.547656 3.925477 7.122554 1.529890 7.836705 6.157155 5.188948 7.809007 9.077383 0.000000 4.279547 8.035345 6.813338 3.766700 5.842639 4.108989 5.890586 7.518347 6.936498 2.382196 8.180849 2.743305 4.593350 4.547262 1.397084 2.430472 9.044914 0.000000 5.267666 7.874790 6.318336 4.160939 6.453679 3.717329 5.890326 8.289396 7.702861 2.775004 8.745330 2.372126 4.583189 5.258105 2.444343 1.394388 9.612615 1.399753 0.000000 5.564886 1.349608 1.231911 3.618955 3.997240 2.852212 1.363210 5.743054 5.199571 4.576330 5.165682 4.204499 2.312555 4.360719 5.961713 5.356304 6.275277 6.809669 6.564422 0.000000 7.666982 1.442669 2.654420 5.926631 5.751349 5.142741 3.555142 7.011877 6.621225 6.947374 6.064877 6.523630 4.674984 6.446891 8.330131 7.578517 6.997197 9.172533 8.852787 2.372541 0.000000 3.001749 6.172210 7.026538 4.212795 2.749764 6.092313 4.854605 1.096163 2.153113 5.186654 2.165395 6.253678 4.947076 3.041443 5.568525 7.462011 2.779629 6.882865 7.716601 6.013814 7.516827 0.000000 4.205969 6.588417 7.892266 5.459683 3.414048 7.339634 5.688001 1.096707 2.139020 6.586406 2.162340 7.649150 6.067244 4.167845 7.011977 8.928161 2.784959 8.378071 9.233612 6.747385 7.865465 1.759682 0.000000 3.803820 5.014320 6.413474 4.399647 2.062907 6.110296 4.204007 2.168757 1.092791 5.706985 2.800111 6.620264 4.770162 3.269396 6.396224 7.974283 4.225461 7.778112 8.468483 5.222551 6.323542 3.063926 2.503620 0.000000 2.564400 6.174295 7.110647 4.018705 2.082883 6.103725 4.779548 2.169206 1.090943 5.059536 3.502337 6.237243 4.876133 2.612464 5.391811 7.483835 4.712442 6.779792 7.697758 6.033950 7.580210 2.497124 2.439086 1.764390 0.000000 4.287956 4.045912 5.260681 4.124889 2.733554 5.276783 3.435637 2.160719 2.798199 5.377756 1.096030 5.970870 4.090105 3.539952 6.293038 7.282579 2.156833 7.537646 7.967950 4.195040 5.244851 2.520295 3.066376 3.118406 3.807901 0.000000 5.197998 4.673420 6.383016 5.393791 3.404329 6.683324 4.547774 2.156481 2.787929 6.737598 1.097294 7.421622 5.397200 4.543870 7.596921 8.779800 2.161982 8.920534 9.443314 5.205332 5.751403 3.065824 2.504181 2.576378 3.767024 1.755840 0.000000 3.154952 3.291692 4.175322 2.458749 1.021361 3.796309 1.870762 3.012911 2.163651 3.874812 3.085910 4.496307 2.444538 2.017583 4.919116 5.882605 4.528377 6.196102 6.601260 3.060010 4.730842 3.396215 3.969723 2.381211 2.980169 2.512208 3.254475 0.000000 2.333738 7.522189 6.906960 2.923812 4.323097 4.402614 5.307110 5.736290 5.142592 2.159496 6.659256 3.409805 4.215814 3.004419 1.077925 3.930517 7.564591 2.162672 3.423102 6.514885 8.846069 5.097700 6.476511 6.054855 4.815568 6.232960 7.398280 4.956928 0.000000 6.242976 6.840273 4.891712 4.409748 6.719699 2.848080 5.261187 8.721350 8.132336 3.425944 8.831362 2.155228 4.132269 5.801550 3.935653 1.083149 9.725375 3.422463 2.172258 5.492083 7.542639 8.316959 9.766371 8.732319 8.387221 7.886958 9.405245 6.530386 5.013576 0.000000 6.088205 6.848896 8.286997 6.808472 5.082668 8.245233 6.493681 2.813108 4.243413 7.937668 2.179845 8.748966 7.070119 5.844313 8.530798 9.998807 1.095419 9.801030 10.463920 7.220877 7.858016 3.135621 2.603744 4.449686 4.890278 3.076047 2.527132 5.245673 8.175424 10.693078 0.000000 5.321592 6.429768 7.446351 5.842011 4.651275 7.139508 5.759104 2.813437 4.245070 6.807842 2.178115 7.543526 6.118367 5.091898 7.380058 8.699287 1.095390 8.547665 9.140166 6.520449 7.488845 2.598633 3.149918 4.780986 4.916856 2.519345 3.078959 4.811699 7.125563 9.371162 1.767998 0.000000 6.404932 5.795764 7.188976 6.522751 5.128135 7.529701 5.764721 3.501625 4.739194 7.663425 2.181711 8.216625 6.463233 5.890309 8.466785 9.444183 1.094467 9.655481 10.094860 6.227460 6.631772 3.787115 3.788785 4.908503 5.624899 2.499270 2.505508 4.979428 8.331761 9.993412 1.768588 1.768293 0.000000 4.790253 9.073039 7.895888 4.688897 6.600647 5.191281 6.903744 8.116035 7.567890 3.364690 8.898291 3.827192 5.622723 5.275898 2.140394 3.405317 9.705564 1.083946 2.150898 7.867720 10.235432 7.412725 8.897035 8.450018 7.284846 8.334464 9.673651 7.058919 2.477325 4.312415 10.398490 9.152234 10.378444 0.000000 6.291329 8.819361 7.131101 5.242881 7.536896 4.639930 6.901737 9.346085 8.777486 3.858694 9.798271 3.360270 5.606640 6.333925 3.417474 2.145650 10.623200 2.153437 1.083851 7.489211 9.724142 8.740868 10.281748 9.548040 8.746288 9.011434 10.511079 7.678103 4.308028 2.501076 11.480184 10.110606 11.089890 2.469716 0.000000 8.073429 2.093211 2.657647 6.209322 6.233713 5.210776 3.922371 7.757867 7.192716 7.125062 6.941072 6.582933 4.912615 6.849047 8.505865 7.543668 7.968401 9.262032 8.849428 2.680388 1.091639 8.257712 8.621170 6.867448 8.077504 6.118392 6.618161 5.225453 9.084305 7.419076 8.820602 8.445050 7.663858 10.331536 9.670630 0.000000 8.150948 2.023477 3.711435 6.618489 6.077772 6.085529 4.241110 7.063741 6.738518 7.746849 6.022061 7.448067 5.466358 6.945376 9.108535 8.562969 6.900328 10.035299 9.802557 3.244411 1.088589 7.690958 7.809487 6.298784 7.730551 5.346473 5.535621 5.072301 9.537628 8.580543 7.665369 7.525528 6.461070 11.081662 10.705889 1.788477 0.000000 8.028054 2.093070 2.659476 6.209432 6.252278 5.216490 3.924395 7.385091 7.164886 7.127328 6.335080 6.588389 4.915329 6.832974 8.510388 7.552621 7.086890 9.269714 8.858781 2.681738 1.091628 7.783066 8.278662 6.986104 8.150675 5.439837 6.144662 5.254955 9.087530 7.430222 8.013272 7.479742 6.619914 10.339963 9.681675 1.786593 1.788196 0.000000 5.464584 3.982731 2.072008 3.175480 4.943336 1.013940 2.719698 6.983808 6.387648 3.233045 6.771112 2.166077 2.067392 4.535830 4.509337 2.924896 7.780729 4.894668 4.270338 2.642290 4.694604 6.872764 8.062612 6.757902 6.937911 5.753951 7.139861 4.396124 5.390940 2.871456 8.779854 7.682317 7.896057 5.975697 5.059575 4.658560 5.716834 4.666122 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400947 0.2285166 0.1488767 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= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.62D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.421315161738 -989.421315162 1 9.853139390519e+02 -5.683791735925e+03 2.021062515824e+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. PT256.500S Thu Mar 17 17:45:57 2022 -19.16992 -19.11445 -19.10678 -14.39785 -14.38061 -14.33883 -14.31437 -10.32938 -10.32348 -10.31845 -10.23372 -10.23235 -10.21742 -10.20141 -10.18834 -10.18617 -10.18224 -10.17998 -10.16023 -10.15795 -10.15037 -1.11721 -1.08551 -1.05171 -1.02290 -0.94985 -0.93340 -0.92295 -0.86222 -0.79269 -0.76703 -0.76270 -0.73658 -0.72535 -0.69461 -0.65536 -0.64373 -0.62927 -0.60219 -0.59349 -0.56932 -0.55621 -0.54690 -0.54317 -0.52481 -0.50849 -0.49017 -0.48757 -0.48094 -0.46675 -0.45868 -0.45607 -0.44917 -0.44552 -0.43643 -0.43310 -0.42032 -0.41860 -0.41158 -0.38542 -0.38059 -0.37232 -0.36995 -0.36693 -0.36217 -0.34740 -0.33772 -0.33529 -0.32499 -0.32282 -0.31424 -0.30626 -0.29728 -0.28210 -0.27109 -0.25334 -0.23206 -0.04667 -0.02254 -0.00436 0.00071 0.01343 0.01595 0.02230 0.02603 0.02983 0.03084 0.03807 0.04144 0.04566 0.04948 0.05070 0.05410 0.05844 0.06338 0.06789 0.07160 0.07457 0.07648 0.07863 0.08147 0.08562 0.08694 0.09419 0.09998 0.10371 0.10719 0.11383 0.11524 0.11957 0.12070 0.12957 0.13155 0.13484 0.13692 0.14180 0.14282 0.14660 0.14869 0.15483 0.15704 0.16021 0.16360 0.16550 0.16826 0.17305 0.17480 0.17652 0.17969 0.18255 0.18392 0.19163 0.19313 0.19603 0.19726 0.20096 0.20247 0.20497 0.20859 0.20892 0.21364 0.21576 0.21733 0.22304 0.22674 0.22797 0.23215 0.23551 0.23713 0.24026 0.24657 0.24825 0.25228 0.25343 0.25868 0.26090 0.26302 0.26633 0.26830 0.26960 0.27383 0.27992 0.28536 0.28805 0.29115 0.29181 0.29505 0.29908 0.30317 0.30715 0.30996 0.31351 0.31684 0.31965 0.32229 0.32613 0.33026 0.33226 0.34106 0.34368 0.35291 0.35505 0.35819 0.35985 0.36340 0.37620 0.38361 0.39994 0.40131 0.40590 0.41542 0.41970 0.42908 0.43146 0.43697 0.44479 0.45032 0.45445 0.45888 0.46465 0.46937 0.48271 0.48848 0.50059 0.50969 0.51524 0.52156 0.52420 0.53156 0.53650 0.53994 0.54084 0.54933 0.56066 0.56546 0.57208 0.57493 0.57739 0.58249 0.59148 0.59753 0.60462 0.60989 0.61245 0.61838 0.63439 0.63661 0.64275 0.64637 0.65577 0.65863 0.66283 0.67052 0.67409 0.68453 0.69252 0.69657 0.70277 0.70726 0.71159 0.71445 0.71595 0.72289 0.72839 0.73192 0.74049 0.74457 0.75156 0.75577 0.75890 0.76882 0.77079 0.77421 0.78268 0.79844 0.80250 0.82105 0.82725 0.83781 0.84463 0.85804 0.86457 0.87023 0.88865 0.89321 0.90234 0.90419 0.92091 0.92392 0.93015 0.93598 0.95233 0.95988 0.97270 0.97891 0.98895 0.99349 1.00243 1.00461 1.01103 1.01757 1.02006 1.02939 1.03785 1.05571 1.06320 1.07320 1.07886 1.08542 1.08923 1.09163 1.10467 1.11828 1.12496 1.12861 1.14323 1.15115 1.15622 1.16239 1.16842 1.17380 1.17972 1.20160 1.21022 1.22707 1.25107 1.26035 1.28241 1.28776 1.29410 1.30593 1.31382 1.33538 1.34815 1.36784 1.37335 1.37931 1.38663 1.40428 1.41826 1.43088 1.44587 1.45283 1.47106 1.47311 1.49681 1.50996 1.51417 1.52590 1.53494 1.54300 1.55138 1.55459 1.55670 1.56276 1.56618 1.57265 1.57533 1.57999 1.59263 1.59382 1.61163 1.61967 1.62856 1.63210 1.64250 1.65628 1.66364 1.67058 1.67680 1.68519 1.68970 1.70404 1.71004 1.71351 1.71684 1.72977 1.73838 1.74509 1.74819 1.75492 1.76364 1.77265 1.78798 1.80309 1.81068 1.82043 1.83761 1.84564 1.86664 1.86913 1.87555 1.88018 1.88830 1.89615 1.90078 1.90129 1.92123 1.92349 1.93320 1.95085 1.95968 1.98381 1.99236 2.01125 2.01943 2.03020 2.04298 2.05891 2.07379 2.09240 2.10349 2.11125 2.11719 2.12670 2.13217 2.15133 2.17601 2.18552 2.19728 2.20559 2.20997 2.22377 2.23307 2.24211 2.27200 2.28028 2.31161 2.32142 2.33222 2.34504 2.36957 2.39576 2.40048 2.40990 2.42245 2.43097 2.44011 2.44919 2.46758 2.47657 2.48847 2.49910 2.51963 2.52867 2.53704 2.53845 2.54307 2.54765 2.55084 2.56850 2.58931 2.59659 2.61397 2.61677 2.62791 2.63774 2.64529 2.66408 2.67340 2.67936 2.70164 2.70549 2.71795 2.72521 2.73130 2.73537 2.74307 2.74808 2.76800 2.77325 2.77998 2.79019 2.80015 2.81055 2.81428 2.81827 2.82779 2.83054 2.84985 2.85765 2.86291 2.87194 2.87963 2.88638 2.89316 2.91204 2.91963 2.93285 2.93511 2.95286 2.95584 2.98798 3.00087 3.00231 3.01214 3.02974 3.04668 3.04928 3.06650 3.07582 3.11846 3.12828 3.20643 3.21635 3.25177 3.26123 3.30959 3.32098 3.34900 3.35154 3.36391 3.40586 3.41670 3.43965 3.46672 3.49001 3.52924 3.54890 3.57135 3.60471 3.63483 3.64411 3.67470 3.71449 3.76053 3.78399 3.79331 3.81751 3.82448 3.83286 3.85390 3.86704 3.87964 3.89555 3.89865 3.92264 3.94588 3.96944 3.97781 4.03625 4.03909 4.06686 4.10221 4.12244 4.12721 4.21790 4.22519 4.35864 4.46702 4.70707 4.78443 4.83887 4.89053 4.95442 4.98090 5.04108 5.08074 5.09751 5.17769 5.26206 5.32885 5.34663 5.43727 5.70777 5.82112 5.88813 23.62069 23.82182 23.85587 23.87678 23.89163 23.90977 23.91951 23.93594 23.95153 23.96713 23.98341 24.06207 24.09738 24.18575 35.52324 35.64388 35.70056 35.73064 49.92210 50.00713 50.04643 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 -0.448886 -0.143333 -0.405118 -0.178625 -0.241633 -0.281010 -0.617349 -0.053133 -0.307839 1.022109 -0.150834 0.386357 0.358611 0.062906 -0.540163 -0.673067 -0.614753 -0.460623 -0.229643 0.216911 -0.128665 0.160351 0.149155 0.176910 0.184964 0.155532 0.145166 0.414936 0.179189 0.160391 0.141969 0.143620 0.145358 0.164939 0.165808 0.172870 0.179272 0.173735 0.413614 -0.00000 0.1275 2.4791 0.3860 2.5123 -100.8666 -127.9915 -126.5394 1.5161 5.8597 0.0670 17.5992 -9.5256 -8.0735 1.5161 5.8597 0.0670 37.9577 70.4074 -10.6817 -41.1680 21.2116 7.4379 -17.1264 11.6589 -5.5477 -2.0861 -5281.3694 -3518.8668 -590.0701 -77.6981 170.5556 -225.3573 -37.0346 8.9570 18.2018 -1306.7297 -1112.9268 -688.2426 52.6961 39.4541 3.8742 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 17-Mar-2022 0 Wavefunction benomyl CONF67 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4213152 RMSD=5.689e-09 Dipole=0.0627951,0.9696601,-0.1809576 Quadrupole=12.8241302,-6.5356555,-6.2884747,-3.4489703,3.6749517,-0.4343426 PG=C01 [X(C14H18N4O3)] 0 -0.6436973979 -2.6770208672 0.7290689692 0 2.542869869 2.6600603762 0.1796722442 0 0.5006973816 3.4532137085 -0.3713838397 0 -0.8676567552 -0.4222321687 0.3457691165 0 1.1909699093 -1.3501095085 1.0034608785 0 -1.4818249809 1.6174940114 -0.2496951406 0 0.8495229921 1.2273930943 0.242486488 0 2.7272934982 -3.0252029835 -0.031408227 0 2.1308349647 -2.4433592902 1.2540749955 0 -2.2658731294 -0.4525189027 0.1173748948 0 3.5515222134 -2.0177534018 -0.8383615894 0 -2.6363356432 0.846543933 -0.2575146882 0 -0.4104142303 0.8753358241 0.1120755326 0 -0.090734185 -1.5827480094 0.7044205971 0 -3.2230146159 -1.4588128376 0.2118629508 0 -3.9469649136 1.1919577859 -0.5540941634 0 4.1400133583 -2.6248937453 -2.1133602427 0 -4.5446028048 -1.1167559084 -0.0851985524 0 -4.9042491905 0.1821981705 -0.4629317708 0 1.2152194571 2.515195912 -0.0147514781 0 3.0830863412 3.9776122892 -0.0516652328 0 1.9154070561 -3.4237615866 -0.6507342084 0 3.3585801125 -3.877306263 0.2481695378 0 2.9218895756 -2.0383058082 1.889964496 0 1.6130196475 -3.2193970143 1.8195747274 0 2.9240600762 -1.1585760874 -1.1017782899 0 4.3604284996 -1.6279832322 -0.2076445775 0 1.5382932536 -0.4016109079 0.8521519152 0 -2.956369988 -2.4622503274 0.5015816272 0 -4.2054282756 2.2039359456 -0.8409904528 0 4.7986787682 -3.4691229601 -1.8823204099 0 3.348743902 -2.9933819213 -2.7751670003 0 4.7256523142 -1.8886320928 -2.6726483893 0 -5.308024443 -1.883472366 -0.0198362339 0 -5.9402635798 0.4089838945 -0.6864820883 0 2.6247213498 4.7044519587 0.6215971108 0 4.1482316506 3.8916078547 0.1559258685 0 2.924223081 4.281243286 -1.0881126414 0 -1.3855410095 2.6017785831 -0.4732733004 Gaussian 16 17-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 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/oct #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octa 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3,8 4/5=1/1 5/5=2,38=6,53=25/2 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 CONF67 octanol 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 1688.0307690036 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 -0.0363849929 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.240231 0.000000 6.332489 2.259032 0.000000 2.298075 4.599979 4.172024 0.000000 2.280787 4.311348 5.043668 2.351905 0.000000 4.483670 4.179649 2.704639 2.211846 4.185798 0.000000 4.208434 2.218987 2.335122 2.383409 2.709094 2.414457 0.000000 3.473203 5.692169 6.858804 4.454367 2.497435 6.270483 4.656781 0.000000 2.833418 5.231540 6.330011 3.728395 1.463335 5.639430 4.017399 1.531918 0.000000 2.820289 5.728529 4.811190 1.417071 3.679753 2.243753 3.541673 5.618946 4.958485 0.000000 4.526736 4.892414 6.281487 4.845307 3.067616 6.236677 4.358900 1.531496 2.564719 6.099629 0.000000 4.166469 5.504920 4.080278 2.258754 4.589511 1.388280 3.542070 6.618917 5.986174 1.401909 6.843330 0.000000 3.613079 3.451333 2.776565 1.395481 2.882986 1.352626 1.314684 5.007994 4.333111 2.281656 4.997023 2.256580 0.000000 1.226299 5.021220 5.183441 1.441886 1.336530 3.617599 2.999060 3.250139 2.445024 2.520569 3.979377 3.647858 2.548577 0.000000 2.899036 7.086013 6.191463 2.576847 4.485722 3.564890 4.878750 6.157834 5.542494 1.392004 6.878207 2.424702 3.656355 3.173193 0.000000 5.246626 6.694154 4.992831 3.591309 5.940241 2.520051 4.862314 7.912229 7.309217 2.445658 8.161517 1.387451 3.612648 4.914608 2.852609 0.000000 5.564711 5.978261 7.295375 5.997983 4.476216 7.285339 5.587258 2.547656 3.925477 7.122554 1.529890 7.836705 6.157155 5.188948 7.809007 9.077383 0.000000 4.279547 8.035345 6.813338 3.766700 5.842639 4.108989 5.890586 7.518347 6.936498 2.382196 8.180849 2.743305 4.593350 4.547262 1.397084 2.430472 9.044914 0.000000 5.267666 7.874790 6.318336 4.160939 6.453679 3.717329 5.890326 8.289396 7.702861 2.775004 8.745330 2.372126 4.583189 5.258105 2.444343 1.394388 9.612615 1.399753 0.000000 5.564886 1.349608 1.231911 3.618955 3.997240 2.852212 1.363210 5.743054 5.199571 4.576330 5.165682 4.204499 2.312555 4.360719 5.961713 5.356304 6.275277 6.809669 6.564422 0.000000 7.666982 1.442669 2.654420 5.926631 5.751349 5.142741 3.555142 7.011877 6.621225 6.947374 6.064877 6.523630 4.674984 6.446891 8.330131 7.578517 6.997197 9.172533 8.852787 2.372541 0.000000 3.001749 6.172210 7.026538 4.212795 2.749764 6.092313 4.854605 1.096163 2.153113 5.186654 2.165395 6.253678 4.947076 3.041443 5.568525 7.462011 2.779629 6.882865 7.716601 6.013814 7.516827 0.000000 4.205969 6.588417 7.892266 5.459683 3.414048 7.339634 5.688001 1.096707 2.139020 6.586406 2.162340 7.649150 6.067244 4.167845 7.011977 8.928161 2.784959 8.378071 9.233612 6.747385 7.865465 1.759682 0.000000 3.803820 5.014320 6.413474 4.399647 2.062907 6.110296 4.204007 2.168757 1.092791 5.706985 2.800111 6.620264 4.770162 3.269396 6.396224 7.974283 4.225461 7.778112 8.468483 5.222551 6.323542 3.063926 2.503620 0.000000 2.564400 6.174295 7.110647 4.018705 2.082883 6.103725 4.779548 2.169206 1.090943 5.059536 3.502337 6.237243 4.876133 2.612464 5.391811 7.483835 4.712442 6.779792 7.697758 6.033950 7.580210 2.497124 2.439086 1.764390 0.000000 4.287956 4.045912 5.260681 4.124889 2.733554 5.276783 3.435637 2.160719 2.798199 5.377756 1.096030 5.970870 4.090105 3.539952 6.293038 7.282579 2.156833 7.537646 7.967950 4.195040 5.244851 2.520295 3.066376 3.118406 3.807901 0.000000 5.197998 4.673420 6.383016 5.393791 3.404329 6.683324 4.547774 2.156481 2.787929 6.737598 1.097294 7.421622 5.397200 4.543870 7.596921 8.779800 2.161982 8.920534 9.443314 5.205332 5.751403 3.065824 2.504181 2.576378 3.767024 1.755840 0.000000 3.154952 3.291692 4.175322 2.458749 1.021361 3.796309 1.870762 3.012911 2.163651 3.874812 3.085910 4.496307 2.444538 2.017583 4.919116 5.882605 4.528377 6.196102 6.601260 3.060010 4.730842 3.396215 3.969723 2.381211 2.980169 2.512208 3.254475 0.000000 2.333738 7.522189 6.906960 2.923812 4.323097 4.402614 5.307110 5.736290 5.142592 2.159496 6.659256 3.409805 4.215814 3.004419 1.077925 3.930517 7.564591 2.162672 3.423102 6.514885 8.846069 5.097700 6.476511 6.054855 4.815568 6.232960 7.398280 4.956928 0.000000 6.242976 6.840273 4.891712 4.409748 6.719699 2.848080 5.261187 8.721350 8.132336 3.425944 8.831362 2.155228 4.132269 5.801550 3.935653 1.083149 9.725375 3.422463 2.172258 5.492083 7.542639 8.316959 9.766371 8.732319 8.387221 7.886958 9.405245 6.530386 5.013576 0.000000 6.088205 6.848896 8.286997 6.808472 5.082668 8.245233 6.493681 2.813108 4.243413 7.937668 2.179845 8.748966 7.070119 5.844313 8.530798 9.998807 1.095419 9.801030 10.463920 7.220877 7.858016 3.135621 2.603744 4.449686 4.890278 3.076047 2.527132 5.245673 8.175424 10.693078 0.000000 5.321592 6.429768 7.446351 5.842011 4.651275 7.139508 5.759104 2.813437 4.245070 6.807842 2.178115 7.543526 6.118367 5.091898 7.380058 8.699287 1.095390 8.547665 9.140166 6.520449 7.488845 2.598633 3.149918 4.780986 4.916856 2.519345 3.078959 4.811699 7.125563 9.371162 1.767998 0.000000 6.404932 5.795764 7.188976 6.522751 5.128135 7.529701 5.764721 3.501625 4.739194 7.663425 2.181711 8.216625 6.463233 5.890309 8.466785 9.444183 1.094467 9.655481 10.094860 6.227460 6.631772 3.787115 3.788785 4.908503 5.624899 2.499270 2.505508 4.979428 8.331761 9.993412 1.768588 1.768293 0.000000 4.790253 9.073039 7.895888 4.688897 6.600647 5.191281 6.903744 8.116035 7.567890 3.364690 8.898291 3.827192 5.622723 5.275898 2.140394 3.405317 9.705564 1.083946 2.150898 7.867720 10.235432 7.412725 8.897035 8.450018 7.284846 8.334464 9.673651 7.058919 2.477325 4.312415 10.398490 9.152234 10.378444 0.000000 6.291329 8.819361 7.131101 5.242881 7.536896 4.639930 6.901737 9.346085 8.777486 3.858694 9.798271 3.360270 5.606640 6.333925 3.417474 2.145650 10.623200 2.153437 1.083851 7.489211 9.724142 8.740868 10.281748 9.548040 8.746288 9.011434 10.511079 7.678103 4.308028 2.501076 11.480184 10.110606 11.089890 2.469716 0.000000 8.073429 2.093211 2.657647 6.209322 6.233713 5.210776 3.922371 7.757867 7.192716 7.125062 6.941072 6.582933 4.912615 6.849047 8.505865 7.543668 7.968401 9.262032 8.849428 2.680388 1.091639 8.257712 8.621170 6.867448 8.077504 6.118392 6.618161 5.225453 9.084305 7.419076 8.820602 8.445050 7.663858 10.331536 9.670630 0.000000 8.150948 2.023477 3.711435 6.618489 6.077772 6.085529 4.241110 7.063741 6.738518 7.746849 6.022061 7.448067 5.466358 6.945376 9.108535 8.562969 6.900328 10.035299 9.802557 3.244411 1.088589 7.690958 7.809487 6.298784 7.730551 5.346473 5.535621 5.072301 9.537628 8.580543 7.665369 7.525528 6.461070 11.081662 10.705889 1.788477 0.000000 8.028054 2.093070 2.659476 6.209432 6.252278 5.216490 3.924395 7.385091 7.164886 7.127328 6.335080 6.588389 4.915329 6.832974 8.510388 7.552621 7.086890 9.269714 8.858781 2.681738 1.091628 7.783066 8.278662 6.986104 8.150675 5.439837 6.144662 5.254955 9.087530 7.430222 8.013272 7.479742 6.619914 10.339963 9.681675 1.786593 1.788196 0.000000 5.464584 3.982731 2.072008 3.175480 4.943336 1.013940 2.719698 6.983808 6.387648 3.233045 6.771112 2.166077 2.067392 4.535830 4.509337 2.924896 7.780729 4.894668 4.270338 2.642290 4.694604 6.872764 8.062612 6.757902 6.937911 5.753951 7.139861 4.396124 5.390940 2.871456 8.779854 7.682317 7.896057 5.975697 5.059575 4.658560 5.716834 4.666122 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400947 0.2285166 0.1488767 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= 1.44D-06 NBF= 570 NBsUse= 568 1.00D-06 EigRej= 7.62D-07 NBFU= 568 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 585 585 585 585 585 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.421315161741 -989.421315162 1 9.853139390519e+02 -5.683791735925e+03 2.021062515824e+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 4.4453 278.91 0.5285 0.000 77 78 0.69116 -989.257952349 2 Singlet-A 4.8732 254.42 0.0175 0.000 76 78 -0.48264 76 79 -0.10185 77 79 0.48686 3 Singlet-A 5.1074 242.75 0.1692 0.000 74 78 -0.28665 75 78 0.18752 76 78 0.41453 76 80 0.15020 77 79 0.37556 77 80 0.17956 4 Singlet-A 5.1741 239.62 0.0542 0.000 74 78 0.59595 74 80 0.11470 76 78 0.22882 77 79 0.18667 77 80 0.11748 5 Singlet-A 5.4884 225.90 0.0299 0.000 74 78 0.17307 75 78 0.64768 77 80 -0.16338 6 Singlet-A 5.5482 223.47 0.3188 0.000 76 79 -0.44842 77 79 -0.20791 77 80 0.46900 7 Singlet-A 5.5990 221.44 0.0041 0.000 77 81 0.68266 8 Singlet-A 5.8373 212.40 0.0021 0.000 73 78 0.60387 73 79 0.23884 73 88 -0.11012 75 79 0.14058 76 79 0.12920 9 Singlet-A 5.9654 207.84 0.3511 0.000 72 78 -0.16496 73 78 -0.18551 75 78 0.12809 75 79 0.12173 76 78 -0.12265 76 79 0.45676 77 80 0.39250 10 Singlet-A 6.0356 205.42 0.0091 0.000 77 82 0.67591 77 84 -0.11184 77 85 -0.10491 PT12021.800S Thu Mar 17 18:11:04 2022 -19.16992 -19.11445 -19.10678 -14.39785 -14.38061 -14.33883 -14.31437 -10.32938 -10.32348 -10.31845 -10.23372 -10.23235 -10.21742 -10.20141 -10.18834 -10.18617 -10.18224 -10.17998 -10.16023 -10.15795 -10.15037 -1.11721 -1.08551 -1.05171 -1.02290 -0.94985 -0.93340 -0.92295 -0.86222 -0.79269 -0.76703 -0.76270 -0.73658 -0.72535 -0.69461 -0.65536 -0.64373 -0.62927 -0.60219 -0.59349 -0.56932 -0.55621 -0.54690 -0.54317 -0.52481 -0.50849 -0.49017 -0.48757 -0.48094 -0.46675 -0.45868 -0.45607 -0.44917 -0.44552 -0.43643 -0.43310 -0.42032 -0.41860 -0.41158 -0.38542 -0.38059 -0.37232 -0.36995 -0.36693 -0.36217 -0.34740 -0.33772 -0.33529 -0.32499 -0.32282 -0.31424 -0.30626 -0.29728 -0.28210 -0.27109 -0.25334 -0.23206 -0.04667 -0.02254 -0.00436 0.00071 0.01343 0.01595 0.02230 0.02603 0.02983 0.03084 0.03807 0.04144 0.04566 0.04948 0.05070 0.05410 0.05844 0.06338 0.06789 0.07160 0.07457 0.07648 0.07863 0.08147 0.08562 0.08694 0.09419 0.09998 0.10371 0.10719 0.11383 0.11524 0.11957 0.12070 0.12957 0.13155 0.13484 0.13692 0.14180 0.14282 0.14660 0.14869 0.15483 0.15704 0.16021 0.16360 0.16550 0.16826 0.17305 0.17480 0.17652 0.17969 0.18255 0.18392 0.19163 0.19313 0.19603 0.19726 0.20096 0.20247 0.20497 0.20859 0.20892 0.21364 0.21576 0.21733 0.22304 0.22674 0.22797 0.23215 0.23551 0.23713 0.24026 0.24657 0.24825 0.25228 0.25343 0.25868 0.26090 0.26302 0.26633 0.26830 0.26960 0.27383 0.27992 0.28536 0.28805 0.29115 0.29181 0.29505 0.29908 0.30317 0.30715 0.30996 0.31351 0.31684 0.31965 0.32229 0.32613 0.33026 0.33226 0.34106 0.34368 0.35291 0.35505 0.35819 0.35985 0.36340 0.37620 0.38361 0.39994 0.40131 0.40590 0.41542 0.41970 0.42908 0.43146 0.43697 0.44479 0.45032 0.45445 0.45888 0.46465 0.46937 0.48271 0.48848 0.50059 0.50969 0.51524 0.52156 0.52420 0.53156 0.53650 0.53994 0.54084 0.54933 0.56066 0.56546 0.57208 0.57493 0.57739 0.58249 0.59148 0.59753 0.60462 0.60989 0.61245 0.61838 0.63439 0.63661 0.64275 0.64637 0.65577 0.65863 0.66283 0.67052 0.67409 0.68453 0.69252 0.69657 0.70277 0.70726 0.71159 0.71445 0.71595 0.72289 0.72839 0.73192 0.74049 0.74457 0.75156 0.75577 0.75890 0.76882 0.77079 0.77421 0.78268 0.79844 0.80250 0.82105 0.82725 0.83781 0.84463 0.85804 0.86457 0.87023 0.88865 0.89321 0.90234 0.90419 0.92091 0.92392 0.93015 0.93598 0.95233 0.95988 0.97270 0.97891 0.98895 0.99349 1.00243 1.00461 1.01103 1.01757 1.02006 1.02939 1.03785 1.05571 1.06320 1.07320 1.07886 1.08542 1.08923 1.09163 1.10467 1.11828 1.12496 1.12861 1.14323 1.15115 1.15622 1.16239 1.16842 1.17380 1.17972 1.20160 1.21022 1.22707 1.25107 1.26035 1.28241 1.28776 1.29410 1.30593 1.31382 1.33538 1.34815 1.36784 1.37335 1.37931 1.38663 1.40428 1.41826 1.43088 1.44587 1.45283 1.47106 1.47311 1.49681 1.50996 1.51417 1.52590 1.53494 1.54300 1.55138 1.55459 1.55670 1.56276 1.56618 1.57265 1.57533 1.57999 1.59263 1.59382 1.61163 1.61967 1.62856 1.63210 1.64250 1.65628 1.66364 1.67058 1.67680 1.68519 1.68970 1.70404 1.71004 1.71351 1.71684 1.72977 1.73838 1.74509 1.74819 1.75492 1.76364 1.77265 1.78798 1.80309 1.81068 1.82043 1.83761 1.84564 1.86664 1.86913 1.87555 1.88018 1.88830 1.89615 1.90078 1.90129 1.92123 1.92349 1.93320 1.95085 1.95968 1.98381 1.99236 2.01125 2.01943 2.03020 2.04298 2.05891 2.07379 2.09240 2.10349 2.11125 2.11719 2.12670 2.13217 2.15133 2.17601 2.18552 2.19728 2.20559 2.20997 2.22377 2.23307 2.24211 2.27200 2.28028 2.31161 2.32142 2.33222 2.34504 2.36957 2.39576 2.40048 2.40990 2.42245 2.43097 2.44011 2.44919 2.46758 2.47657 2.48847 2.49910 2.51963 2.52867 2.53704 2.53845 2.54307 2.54765 2.55084 2.56850 2.58931 2.59659 2.61397 2.61677 2.62791 2.63774 2.64529 2.66408 2.67340 2.67936 2.70164 2.70549 2.71795 2.72521 2.73130 2.73537 2.74307 2.74808 2.76800 2.77325 2.77998 2.79019 2.80015 2.81055 2.81428 2.81827 2.82779 2.83054 2.84985 2.85765 2.86291 2.87194 2.87963 2.88638 2.89316 2.91204 2.91963 2.93285 2.93511 2.95286 2.95584 2.98798 3.00087 3.00231 3.01214 3.02974 3.04668 3.04928 3.06650 3.07582 3.11846 3.12828 3.20643 3.21635 3.25177 3.26123 3.30959 3.32098 3.34900 3.35154 3.36391 3.40586 3.41670 3.43965 3.46672 3.49001 3.52924 3.54890 3.57135 3.60471 3.63483 3.64411 3.67470 3.71449 3.76053 3.78399 3.79331 3.81751 3.82448 3.83286 3.85390 3.86704 3.87964 3.89555 3.89865 3.92264 3.94588 3.96944 3.97781 4.03625 4.03909 4.06686 4.10221 4.12244 4.12721 4.21790 4.22519 4.35864 4.46702 4.70707 4.78443 4.83887 4.89053 4.95442 4.98090 5.04108 5.08074 5.09751 5.17769 5.26206 5.32885 5.34663 5.43727 5.70777 5.82112 5.88813 23.62069 23.82182 23.85587 23.87678 23.89163 23.90977 23.91951 23.93594 23.95153 23.96713 23.98341 24.06207 24.09738 24.18575 35.52324 35.64388 35.70056 35.73064 49.92210 50.00713 50.04643 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 -0.448886 -0.143333 -0.405118 -0.178625 -0.241633 -0.281010 -0.617349 -0.053133 -0.307839 1.022109 -0.150834 0.386357 0.358611 0.062906 -0.540163 -0.673067 -0.614753 -0.460623 -0.229643 0.216911 -0.128665 0.160351 0.149155 0.176910 0.184964 0.155532 0.145166 0.414936 0.179189 0.160391 0.141969 0.143620 0.145358 0.164939 0.165808 0.172870 0.179272 0.173735 0.413614 -0.00000 0.1275 2.4791 0.3860 2.5123 -100.8666 -127.9915 -126.5394 1.5161 5.8597 0.0670 17.5992 -9.5256 -8.0735 1.5161 5.8597 0.0670 37.9577 70.4074 -10.6817 -41.1680 21.2116 7.4379 -17.1264 11.6589 -5.5477 -2.0861 -5281.3694 -3518.8668 -590.0701 -77.6981 170.5556 -225.3573 -37.0346 8.9570 18.2018 -1306.7297 -1112.9268 -688.2426 52.6961 39.4541 3.8742 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 17-Mar-2022 0 Electronic spectrum benomyl CONF67 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4213152 RMSD=5.608e-09 PG=C01 [X(C14H18N4O3)] 0 -0.6436973979 -2.6770208672 0.7290689692 0 2.542869869 2.6600603762 0.1796722442 0 0.5006973816 3.4532137085 -0.3713838397 0 -0.8676567552 -0.4222321687 0.3457691165 0 1.1909699093 -1.3501095085 1.0034608785 0 -1.4818249809 1.6174940114 -0.2496951406 0 0.8495229921 1.2273930943 0.242486488 0 2.7272934982 -3.0252029835 -0.031408227 0 2.1308349647 -2.4433592902 1.2540749955 0 -2.2658731294 -0.4525189027 0.1173748948 0 3.5515222134 -2.0177534018 -0.8383615894 0 -2.6363356432 0.846543933 -0.2575146882 0 -0.4104142303 0.8753358241 0.1120755326 0 -0.090734185 -1.5827480094 0.7044205971 0 -3.2230146159 -1.4588128376 0.2118629508 0 -3.9469649136 1.1919577859 -0.5540941634 0 4.1400133583 -2.6248937453 -2.1133602427 0 -4.5446028048 -1.1167559084 -0.0851985524 0 -4.9042491905 0.1821981705 -0.4629317708 0 1.2152194571 2.515195912 -0.0147514781 0 3.0830863412 3.9776122892 -0.0516652328 0 1.9154070561 -3.4237615866 -0.6507342084 0 3.3585801125 -3.877306263 0.2481695378 0 2.9218895756 -2.0383058082 1.889964496 0 1.6130196475 -3.2193970143 1.8195747274 0 2.9240600762 -1.1585760874 -1.1017782899 0 4.3604284996 -1.6279832322 -0.2076445775 0 1.5382932536 -0.4016109079 0.8521519152 0 -2.956369988 -2.4622503274 0.5015816272 0 -4.2054282756 2.2039359456 -0.8409904528 0 4.7986787682 -3.4691229601 -1.8823204099 0 3.348743902 -2.9933819213 -2.7751670003 0 4.7256523142 -1.8886320928 -2.6726483893 0 -5.308024443 -1.883472366 -0.0198362339 0 -5.9402635798 0.4089838945 -0.6864820883 0 2.6247213498 4.7044519587 0.6215971108 0 4.1482316506 3.8916078547 0.1559258685 0 2.924223081 4.281243286 -1.0881126414 0 -1.3855410095 2.6017785831 -0.4732733004 Gaussian 16 17-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 scrf=(smd,Solvent=n-Octanol) geom=check guess=read 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 272.17479999999983 AuxInfo=1/0/N:17,21,11,8,19,18,16,15,9,12,10,13,14,20,5,6,7,4,1,3,2/CRV:5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,17.2,19.1,20.1/rA:39O1OO1NNNN2CCC3CC3C3C3C3C3CC3C3C3CHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s5s8;s4;s8;s6s10;s4s6s7;s1s4s5;s10;s12;s11;s15;s16s18;s2s3s7;s2;s8;s8;s9;s9;s11;s11;s5;s15;s16;s17;s17;s17;s18;s19;s21;s21;s21;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; oldchk=/home/paulapla/almacen/ADAMA/tautomer_search/30kcal/gaussian/benomyl/oct #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-O 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=1,70=32201,72=25,74=-5,116=-2,124=31/1,2,3 4/5=1/1 5/5=2,38=6,53=25/2 6/7=2,8=2,9=2,10=2,28=1/1 99/5=1,9=1/99 Single Point benomyl CONF67 octanol 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 1688.0307690036 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 -0.0363849929 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 6.240231 0.000000 6.332489 2.259032 0.000000 2.298075 4.599979 4.172024 0.000000 2.280787 4.311348 5.043668 2.351905 0.000000 4.483670 4.179649 2.704639 2.211846 4.185798 0.000000 4.208434 2.218987 2.335122 2.383409 2.709094 2.414457 0.000000 3.473203 5.692169 6.858804 4.454367 2.497435 6.270483 4.656781 0.000000 2.833418 5.231540 6.330011 3.728395 1.463335 5.639430 4.017399 1.531918 0.000000 2.820289 5.728529 4.811190 1.417071 3.679753 2.243753 3.541673 5.618946 4.958485 0.000000 4.526736 4.892414 6.281487 4.845307 3.067616 6.236677 4.358900 1.531496 2.564719 6.099629 0.000000 4.166469 5.504920 4.080278 2.258754 4.589511 1.388280 3.542070 6.618917 5.986174 1.401909 6.843330 0.000000 3.613079 3.451333 2.776565 1.395481 2.882986 1.352626 1.314684 5.007994 4.333111 2.281656 4.997023 2.256580 0.000000 1.226299 5.021220 5.183441 1.441886 1.336530 3.617599 2.999060 3.250139 2.445024 2.520569 3.979377 3.647858 2.548577 0.000000 2.899036 7.086013 6.191463 2.576847 4.485722 3.564890 4.878750 6.157834 5.542494 1.392004 6.878207 2.424702 3.656355 3.173193 0.000000 5.246626 6.694154 4.992831 3.591309 5.940241 2.520051 4.862314 7.912229 7.309217 2.445658 8.161517 1.387451 3.612648 4.914608 2.852609 0.000000 5.564711 5.978261 7.295375 5.997983 4.476216 7.285339 5.587258 2.547656 3.925477 7.122554 1.529890 7.836705 6.157155 5.188948 7.809007 9.077383 0.000000 4.279547 8.035345 6.813338 3.766700 5.842639 4.108989 5.890586 7.518347 6.936498 2.382196 8.180849 2.743305 4.593350 4.547262 1.397084 2.430472 9.044914 0.000000 5.267666 7.874790 6.318336 4.160939 6.453679 3.717329 5.890326 8.289396 7.702861 2.775004 8.745330 2.372126 4.583189 5.258105 2.444343 1.394388 9.612615 1.399753 0.000000 5.564886 1.349608 1.231911 3.618955 3.997240 2.852212 1.363210 5.743054 5.199571 4.576330 5.165682 4.204499 2.312555 4.360719 5.961713 5.356304 6.275277 6.809669 6.564422 0.000000 7.666982 1.442669 2.654420 5.926631 5.751349 5.142741 3.555142 7.011877 6.621225 6.947374 6.064877 6.523630 4.674984 6.446891 8.330131 7.578517 6.997197 9.172533 8.852787 2.372541 0.000000 3.001749 6.172210 7.026538 4.212795 2.749764 6.092313 4.854605 1.096163 2.153113 5.186654 2.165395 6.253678 4.947076 3.041443 5.568525 7.462011 2.779629 6.882865 7.716601 6.013814 7.516827 0.000000 4.205969 6.588417 7.892266 5.459683 3.414048 7.339634 5.688001 1.096707 2.139020 6.586406 2.162340 7.649150 6.067244 4.167845 7.011977 8.928161 2.784959 8.378071 9.233612 6.747385 7.865465 1.759682 0.000000 3.803820 5.014320 6.413474 4.399647 2.062907 6.110296 4.204007 2.168757 1.092791 5.706985 2.800111 6.620264 4.770162 3.269396 6.396224 7.974283 4.225461 7.778112 8.468483 5.222551 6.323542 3.063926 2.503620 0.000000 2.564400 6.174295 7.110647 4.018705 2.082883 6.103725 4.779548 2.169206 1.090943 5.059536 3.502337 6.237243 4.876133 2.612464 5.391811 7.483835 4.712442 6.779792 7.697758 6.033950 7.580210 2.497124 2.439086 1.764390 0.000000 4.287956 4.045912 5.260681 4.124889 2.733554 5.276783 3.435637 2.160719 2.798199 5.377756 1.096030 5.970870 4.090105 3.539952 6.293038 7.282579 2.156833 7.537646 7.967950 4.195040 5.244851 2.520295 3.066376 3.118406 3.807901 0.000000 5.197998 4.673420 6.383016 5.393791 3.404329 6.683324 4.547774 2.156481 2.787929 6.737598 1.097294 7.421622 5.397200 4.543870 7.596921 8.779800 2.161982 8.920534 9.443314 5.205332 5.751403 3.065824 2.504181 2.576378 3.767024 1.755840 0.000000 3.154952 3.291692 4.175322 2.458749 1.021361 3.796309 1.870762 3.012911 2.163651 3.874812 3.085910 4.496307 2.444538 2.017583 4.919116 5.882605 4.528377 6.196102 6.601260 3.060010 4.730842 3.396215 3.969723 2.381211 2.980169 2.512208 3.254475 0.000000 2.333738 7.522189 6.906960 2.923812 4.323097 4.402614 5.307110 5.736290 5.142592 2.159496 6.659256 3.409805 4.215814 3.004419 1.077925 3.930517 7.564591 2.162672 3.423102 6.514885 8.846069 5.097700 6.476511 6.054855 4.815568 6.232960 7.398280 4.956928 0.000000 6.242976 6.840273 4.891712 4.409748 6.719699 2.848080 5.261187 8.721350 8.132336 3.425944 8.831362 2.155228 4.132269 5.801550 3.935653 1.083149 9.725375 3.422463 2.172258 5.492083 7.542639 8.316959 9.766371 8.732319 8.387221 7.886958 9.405245 6.530386 5.013576 0.000000 6.088205 6.848896 8.286997 6.808472 5.082668 8.245233 6.493681 2.813108 4.243413 7.937668 2.179845 8.748966 7.070119 5.844313 8.530798 9.998807 1.095419 9.801030 10.463920 7.220877 7.858016 3.135621 2.603744 4.449686 4.890278 3.076047 2.527132 5.245673 8.175424 10.693078 0.000000 5.321592 6.429768 7.446351 5.842011 4.651275 7.139508 5.759104 2.813437 4.245070 6.807842 2.178115 7.543526 6.118367 5.091898 7.380058 8.699287 1.095390 8.547665 9.140166 6.520449 7.488845 2.598633 3.149918 4.780986 4.916856 2.519345 3.078959 4.811699 7.125563 9.371162 1.767998 0.000000 6.404932 5.795764 7.188976 6.522751 5.128135 7.529701 5.764721 3.501625 4.739194 7.663425 2.181711 8.216625 6.463233 5.890309 8.466785 9.444183 1.094467 9.655481 10.094860 6.227460 6.631772 3.787115 3.788785 4.908503 5.624899 2.499270 2.505508 4.979428 8.331761 9.993412 1.768588 1.768293 0.000000 4.790253 9.073039 7.895888 4.688897 6.600647 5.191281 6.903744 8.116035 7.567890 3.364690 8.898291 3.827192 5.622723 5.275898 2.140394 3.405317 9.705564 1.083946 2.150898 7.867720 10.235432 7.412725 8.897035 8.450018 7.284846 8.334464 9.673651 7.058919 2.477325 4.312415 10.398490 9.152234 10.378444 0.000000 6.291329 8.819361 7.131101 5.242881 7.536896 4.639930 6.901737 9.346085 8.777486 3.858694 9.798271 3.360270 5.606640 6.333925 3.417474 2.145650 10.623200 2.153437 1.083851 7.489211 9.724142 8.740868 10.281748 9.548040 8.746288 9.011434 10.511079 7.678103 4.308028 2.501076 11.480184 10.110606 11.089890 2.469716 0.000000 8.073429 2.093211 2.657647 6.209322 6.233713 5.210776 3.922371 7.757867 7.192716 7.125062 6.941072 6.582933 4.912615 6.849047 8.505865 7.543668 7.968401 9.262032 8.849428 2.680388 1.091639 8.257712 8.621170 6.867448 8.077504 6.118392 6.618161 5.225453 9.084305 7.419076 8.820602 8.445050 7.663858 10.331536 9.670630 0.000000 8.150948 2.023477 3.711435 6.618489 6.077772 6.085529 4.241110 7.063741 6.738518 7.746849 6.022061 7.448067 5.466358 6.945376 9.108535 8.562969 6.900328 10.035299 9.802557 3.244411 1.088589 7.690958 7.809487 6.298784 7.730551 5.346473 5.535621 5.072301 9.537628 8.580543 7.665369 7.525528 6.461070 11.081662 10.705889 1.788477 0.000000 8.028054 2.093070 2.659476 6.209432 6.252278 5.216490 3.924395 7.385091 7.164886 7.127328 6.335080 6.588389 4.915329 6.832974 8.510388 7.552621 7.086890 9.269714 8.858781 2.681738 1.091628 7.783066 8.278662 6.986104 8.150675 5.439837 6.144662 5.254955 9.087530 7.430222 8.013272 7.479742 6.619914 10.339963 9.681675 1.786593 1.788196 0.000000 5.464584 3.982731 2.072008 3.175480 4.943336 1.013940 2.719698 6.983808 6.387648 3.233045 6.771112 2.166077 2.067392 4.535830 4.509337 2.924896 7.780729 4.894668 4.270338 2.642290 4.694604 6.872764 8.062612 6.757902 6.937911 5.753951 7.139861 4.396124 5.390940 2.871456 8.779854 7.682317 7.896057 5.975697 5.059575 4.658560 5.716834 4.666122 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:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3400947 0.2285166 0.1488767 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. One-electron integral symmetry used in STVInt NBasis= 981 RedAO= T EigKep= 1.05D-06 NBF= 981 NBsUse= 978 1.00D-06 EigRej= 8.99D-07 NBFU= 978 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 1088 1088 1088 1088 1088 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 1 1 -989.426534190041 -989.489676716225 -0.063142526184 -989.489711713792 -0.000034997568 -989.489982914648 -0.000271200856 -989.490008075423 -0.000025160774 -989.490012386555 -0.000004311132 -989.490012678335 -0.000000291780 -989.490012698716 -0.000000020381 -989.490012702163 -0.000000003447 -989.490012702370 -0.000000000207 -989.490012702391 -0.000000000021 -989.490012702 11 9.850147872258e+02 -5.683876708442e+03 2.021377942626e+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. PT10461.200S Thu Mar 17 18:32:54 2022 -19.16918 -19.11214 -19.10532 -14.39576 -14.37829 -14.33739 -14.31205 -10.32523 -10.31996 -10.31528 -10.23132 -10.23000 -10.21532 -10.19987 -10.18654 -10.18435 -10.18058 -10.17825 -10.15923 -10.15716 -10.14940 -1.11299 -1.08153 -1.04764 -1.01873 -0.94693 -0.92985 -0.92014 -0.85968 -0.79172 -0.76460 -0.76040 -0.73459 -0.72334 -0.69220 -0.65306 -0.64172 -0.62736 -0.60064 -0.59125 -0.56842 -0.55380 -0.54434 -0.54076 -0.52236 -0.50748 -0.48841 -0.48611 -0.47980 -0.46485 -0.45718 -0.45446 -0.44757 -0.44461 -0.43510 -0.43154 -0.41946 -0.41786 -0.41057 -0.38474 -0.37926 -0.37147 -0.36873 -0.36556 -0.36181 -0.34695 -0.33705 -0.33378 -0.32483 -0.32262 -0.31342 -0.30562 -0.29607 -0.28058 -0.27070 -0.25275 -0.23119 -0.04537 -0.02266 -0.00419 -0.00056 0.01205 0.01478 0.02110 0.02439 0.02854 0.02940 0.03810 0.04079 0.04445 0.04784 0.04928 0.05245 0.05710 0.06219 0.06642 0.07038 0.07346 0.07461 0.07791 0.08017 0.08405 0.08576 0.09247 0.09795 0.10130 0.10520 0.11141 0.11253 0.11738 0.11937 0.12701 0.13059 0.13223 0.13508 0.13884 0.13969 0.14376 0.14654 0.15160 0.15450 0.15667 0.16004 0.16300 0.16418 0.16954 0.17179 0.17298 0.17676 0.17891 0.17970 0.18662 0.19050 0.19166 0.19276 0.19717 0.19757 0.20012 0.20394 0.20487 0.20612 0.21043 0.21120 0.21672 0.22093 0.22158 0.22502 0.22893 0.23146 0.23351 0.24110 0.24222 0.24496 0.24756 0.25045 0.25147 0.25624 0.25824 0.26180 0.26407 0.26587 0.27145 0.27737 0.27957 0.28092 0.28360 0.28572 0.28741 0.29444 0.29753 0.30106 0.30378 0.30441 0.30669 0.30913 0.31261 0.31472 0.31973 0.32461 0.33172 0.33362 0.33887 0.34230 0.34530 0.34735 0.34772 0.35560 0.35978 0.36089 0.36418 0.37054 0.37336 0.37842 0.38402 0.38879 0.39298 0.39638 0.40010 0.40704 0.41080 0.41271 0.42168 0.42360 0.42500 0.42621 0.42935 0.43458 0.43950 0.44392 0.44694 0.44982 0.45265 0.45558 0.46545 0.46791 0.47131 0.47742 0.47994 0.48562 0.49678 0.50281 0.50581 0.51060 0.51393 0.51690 0.52100 0.52607 0.52732 0.52892 0.53521 0.53964 0.54079 0.54964 0.55051 0.56009 0.56595 0.57046 0.57245 0.57509 0.57812 0.58387 0.58726 0.59143 0.59343 0.59713 0.60024 0.60400 0.60805 0.61535 0.61908 0.62156 0.62352 0.62549 0.63018 0.63333 0.63566 0.64028 0.64255 0.64605 0.65212 0.65545 0.66163 0.66608 0.66799 0.67336 0.67920 0.68196 0.68660 0.69269 0.69398 0.70149 0.70476 0.70619 0.71346 0.71483 0.71962 0.72324 0.72953 0.73180 0.73542 0.73808 0.74323 0.74746 0.74993 0.75600 0.75801 0.76661 0.77051 0.77386 0.78326 0.79179 0.79460 0.79828 0.80797 0.81304 0.81685 0.82102 0.82614 0.83465 0.83857 0.84757 0.85508 0.85753 0.85808 0.86387 0.87158 0.87498 0.88106 0.88543 0.88825 0.90141 0.90528 0.91092 0.91887 0.92346 0.92762 0.93541 0.94640 0.95503 0.96158 0.96954 0.97295 0.97908 0.98610 0.99229 0.99521 1.00261 1.00673 1.00895 1.01491 1.02566 1.02706 1.03243 1.03713 1.04397 1.04629 1.04957 1.05790 1.06534 1.07330 1.07639 1.08088 1.08484 1.09033 1.09879 1.10524 1.10707 1.11121 1.11172 1.11737 1.12174 1.13000 1.13637 1.13671 1.14709 1.15073 1.15444 1.15893 1.16088 1.16756 1.17449 1.17747 1.18186 1.18600 1.18723 1.19915 1.20488 1.20789 1.21307 1.21925 1.22053 1.22923 1.23139 1.23153 1.23454 1.23964 1.24474 1.24896 1.25726 1.26448 1.26585 1.27589 1.27704 1.27947 1.28374 1.28582 1.29446 1.29954 1.30174 1.30993 1.31441 1.32496 1.32996 1.33567 1.33941 1.34653 1.34996 1.35544 1.35907 1.36008 1.36752 1.37656 1.37720 1.38131 1.38419 1.38921 1.39561 1.39953 1.40553 1.40879 1.41587 1.42440 1.43204 1.43622 1.44064 1.44393 1.45022 1.45419 1.46770 1.46980 1.47500 1.47968 1.48475 1.49037 1.49668 1.49859 1.50023 1.51098 1.51604 1.52655 1.52889 1.53294 1.53935 1.55007 1.55981 1.56994 1.57205 1.57949 1.59369 1.59758 1.60080 1.61676 1.62080 1.63579 1.64102 1.65496 1.65986 1.67490 1.68030 1.68292 1.69744 1.70331 1.71895 1.72340 1.72854 1.75037 1.76126 1.76950 1.77765 1.78234 1.79266 1.79714 1.80227 1.81917 1.82717 1.83668 1.84931 1.86612 1.87483 1.88162 1.88369 1.90003 1.90870 1.91256 1.91743 1.93926 1.93964 1.95417 1.95695 1.96042 1.96402 1.97973 1.98430 1.98620 1.99407 2.00000 2.01467 2.01763 2.02020 2.02408 2.03521 2.04580 2.05111 2.05740 2.06189 2.07242 2.08923 2.10235 2.10379 2.11507 2.12675 2.13237 2.13280 2.14930 2.16511 2.17770 2.19293 2.19805 2.21204 2.21947 2.23705 2.26234 2.27734 2.28132 2.30810 2.31081 2.32779 2.33731 2.34150 2.35868 2.37323 2.38179 2.39013 2.40180 2.41856 2.42588 2.43456 2.44098 2.46185 2.47325 2.48528 2.50503 2.52782 2.54329 2.54642 2.56458 2.57839 2.59162 2.60046 2.60747 2.61572 2.62676 2.64520 2.68168 2.70568 2.70767 2.71616 2.72336 2.73100 2.74135 2.75513 2.75910 2.77074 2.77776 2.78670 2.79503 2.80575 2.80920 2.82507 2.82939 2.83699 2.84163 2.85397 2.85859 2.86640 2.87311 2.87917 2.88431 2.89690 2.89948 2.90405 2.90630 2.91099 2.91295 2.92650 2.92748 2.93509 2.94494 2.95270 2.96330 2.96973 2.97237 2.97355 2.98672 3.00370 3.01369 3.01784 3.04018 3.05016 3.05216 3.05513 3.06441 3.08089 3.08406 3.09172 3.09498 3.11256 3.13475 3.14247 3.15530 3.15982 3.17299 3.17893 3.18973 3.19747 3.20855 3.20932 3.21994 3.23313 3.23973 3.24443 3.25223 3.25757 3.26011 3.26742 3.27200 3.28479 3.29680 3.30545 3.31086 3.32171 3.33044 3.33762 3.34544 3.34956 3.35468 3.36167 3.37285 3.37788 3.39176 3.39879 3.41222 3.42294 3.44187 3.44314 3.45979 3.46320 3.46873 3.48366 3.50443 3.50837 3.52123 3.53047 3.53458 3.54540 3.56264 3.57161 3.57882 3.58821 3.59205 3.59999 3.61493 3.61775 3.62769 3.63128 3.63260 3.65222 3.65561 3.66299 3.67643 3.68644 3.68703 3.69860 3.70872 3.71461 3.72604 3.73518 3.75750 3.76948 3.78595 3.79211 3.79520 3.80528 3.80939 3.83191 3.83715 3.84957 3.85783 3.86513 3.87208 3.88566 3.89544 3.89950 3.90366 3.90824 3.91635 3.93153 3.95380 3.97325 3.99525 4.00549 4.01823 4.03360 4.04086 4.05012 4.05994 4.09315 4.10358 4.11820 4.12080 4.13282 4.13918 4.15047 4.15587 4.16476 4.17410 4.19665 4.20850 4.22028 4.22162 4.23128 4.24361 4.25163 4.25522 4.27866 4.28463 4.29569 4.29723 4.30008 4.31378 4.31779 4.32393 4.33152 4.33744 4.34386 4.35030 4.36378 4.37962 4.38336 4.38592 4.39372 4.41175 4.41814 4.42082 4.42884 4.43719 4.45019 4.46148 4.46860 4.47308 4.48232 4.48698 4.49423 4.50469 4.51093 4.51795 4.53304 4.54830 4.56042 4.56340 4.57892 4.58393 4.60569 4.60918 4.62145 4.62865 4.63928 4.65528 4.66716 4.67746 4.68976 4.70960 4.71475 4.72255 4.73626 4.75085 4.77085 4.78278 4.79076 4.79773 4.81243 4.82930 4.84348 4.85937 4.87622 4.88592 4.90834 4.96654 4.98042 4.99201 5.00215 5.02967 5.06674 5.08002 5.08262 5.09743 5.11796 5.14281 5.15099 5.15350 5.16512 5.16999 5.20070 5.21763 5.23089 5.27338 5.28943 5.31236 5.33335 5.35340 5.36762 5.38436 5.39096 5.46359 5.46611 5.47932 5.52254 5.54029 5.56698 5.58624 5.59176 5.59595 5.63366 5.65467 5.66279 5.67893 5.68870 5.72273 5.72760 5.73975 5.75837 5.79008 5.79644 5.79971 5.81795 5.83371 5.85134 5.87455 5.89798 5.93957 5.97178 5.98361 5.99548 6.03316 6.08419 6.11886 6.16145 6.26011 6.30131 6.31143 6.31300 6.36452 6.42821 6.49933 6.57057 6.66993 6.71441 6.80952 6.93347 7.01128 7.07653 7.08951 7.10636 7.12327 7.16119 7.18174 7.20378 7.21913 7.22252 7.24742 7.25739 7.26036 7.28627 7.29949 7.31565 7.31898 7.33933 7.35952 7.36270 7.36805 7.38130 7.38809 7.39024 7.40844 7.42606 7.43230 7.47711 7.48631 7.49930 7.50856 7.52995 7.56399 7.57657 7.59808 7.63359 7.64819 7.66135 7.68885 7.71183 7.76866 7.83668 7.85115 7.90661 7.91360 7.93492 7.94482 7.95169 7.96061 7.97369 8.00069 8.02596 8.04702 8.08236 8.11283 8.11598 8.16756 8.19037 8.22794 8.23522 8.23967 8.27617 8.29966 8.35379 8.37969 8.38849 8.43023 8.51977 8.53549 8.56828 8.65665 8.67428 9.37750 10.38168 10.38638 10.42719 10.47065 10.52904 10.59248 10.62750 10.67990 10.74193 10.78321 10.86650 10.96597 11.06525 11.17146 11.19991 11.34498 11.36630 11.52555 11.54439 11.88035 14.37312 14.40883 14.41383 14.46255 14.52076 14.52171 14.53734 14.65778 14.67820 14.79260 14.89206 14.98562 15.07455 15.11559 15.20580 24.11365 24.24457 24.30553 24.38181 24.49195 24.54339 24.93777 25.03440 25.14237 25.18926 25.25672 25.39549 25.42774 25.80484 36.07489 36.19803 36.24786 36.38715 50.21971 50.46461 50.47853 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 -0.840689 -0.530593 -0.768769 -1.048537 -0.719324 -1.000021 -1.113392 -0.059097 0.033729 0.387250 -0.364720 0.200171 1.520988 1.052315 0.023968 0.130696 -0.552822 -0.476796 -0.256375 1.129652 -0.015233 0.165213 0.141848 0.158441 0.154014 0.201511 0.157506 0.373480 0.188563 0.167973 0.153036 0.153780 0.145840 0.153287 0.154177 0.161437 0.157856 0.163316 0.316320 -0.00000 -0.0136 2.3891 0.3231 2.4109 -101.0895 -128.3501 -126.0617 1.6359 5.8607 -0.0078 17.4109 -9.8497 -7.5613 1.6359 5.8607 -0.0078 33.9316 67.2739 -11.1132 -40.1107 22.0588 6.3162 -16.6671 11.6768 -5.6072 -1.9981 -5296.5399 -3529.6915 -588.5405 -75.5983 168.3257 -215.9056 -36.5089 10.1579 18.4716 -1312.2534 -1111.6098 -687.4127 51.9290 39.6355 3.1569 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 17-Mar-2022 0 Single Point benomyl CONF67 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-989.4900127 RMSD=3.429e-09 Dipole=0.1145455,0.928387,-0.157073 Quadrupole=12.6626129,-6.7499025,-5.9127104,-3.5445002,3.706364,-0.3592245 PG=C01 [X(C14H18N4O3)] 0 -0.6436973979 -2.6770208672 0.7290689692 0 2.542869869 2.6600603762 0.1796722442 0 0.5006973816 3.4532137085 -0.3713838397 0 -0.8676567552 -0.4222321687 0.3457691165 0 1.1909699093 -1.3501095085 1.0034608785 0 -1.4818249809 1.6174940114 -0.2496951406 0 0.8495229921 1.2273930943 0.242486488 0 2.7272934982 -3.0252029835 -0.031408227 0 2.1308349647 -2.4433592902 1.2540749955 0 -2.2658731294 -0.4525189027 0.1173748948 0 3.5515222134 -2.0177534018 -0.8383615894 0 -2.6363356432 0.846543933 -0.2575146882 0 -0.4104142303 0.8753358241 0.1120755326 0 -0.090734185 -1.5827480094 0.7044205971 0 -3.2230146159 -1.4588128376 0.2118629508 0 -3.9469649136 1.1919577859 -0.5540941634 0 4.1400133583 -2.6248937453 -2.1133602427 0 -4.5446028048 -1.1167559084 -0.0851985524 0 -4.9042491905 0.1821981705 -0.4629317708 0 1.2152194571 2.515195912 -0.0147514781 0 3.0830863412 3.9776122892 -0.0516652328 0 1.9154070561 -3.4237615866 -0.6507342084 0 3.3585801125 -3.877306263 0.2481695378 0 2.9218895756 -2.0383058082 1.889964496 0 1.6130196475 -3.2193970143 1.8195747274 0 2.9240600762 -1.1585760874 -1.1017782899 0 4.3604284996 -1.6279832322 -0.2076445775 0 1.5382932536 -0.4016109079 0.8521519152 0 -2.956369988 -2.4622503274 0.5015816272 0 -4.2054282756 2.2039359456 -0.8409904528 0 4.7986787682 -3.4691229601 -1.8823204099 0 3.348743902 -2.9933819213 -2.7751670003 0 4.7256523142 -1.8886320928 -2.6726483893 0 -5.308024443 -1.883472366 -0.0198362339 0 -5.9402635798 0.4089838945 -0.6864820883 0 2.6247213498 4.7044519587 0.6215971108 0 4.1482316506 3.8916078547 0.1559258685 0 2.924223081 4.281243286 -1.0881126414 0 -1.3855410095 2.6017785831 -0.4732733004