Gaussian 16 GINC-FUENTE ALCAMI Optimization CONF16 octanol EM64L-G16RevC.01 4-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 28 28 54 54 392 (5D, 7F) 6-311+G(d,p) 78 78 C1[X(C7H14N4O3)] C1[X(C7H14N4O3)] RB3LYP 6-311+G(d,p) FOpt #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq 188.09989999999993 0 1 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9056,1.5124,.8212;3.6566,-.1588,.3327;3.0847,1.8971,.3429;-.1099,-.8498,-.8963;1.8297,-1.9022,-.3001;1.5699,.481,-.21;2.8108,.7231,.1651;-1.8275,.5832,.1722;-2.7664,-.5345,.6202;-2.8113,1.7282,-.0558;-1.0112,.2714,-1.0714;-3.7984,.2317,1.4294;1.1468,-.7734,-.4513;1.3031,-3.2191,-.5693;-1.1492,.8426,.9916;-2.2747,-1.3106,1.2072;-3.2307,-1.011,-.249;-2.3636,2.7057,.1429;-3.1653,1.7342,-1.0959;-.4428,1.1435,-1.3887;-1.6835,.0103,-1.8912;-4.7798,-.2497,1.4331;-3.4764,.3349,2.4734;-.5133,-1.7631,-1.0302;2.7804,-1.8066,.0219;.4615,-3.4661,.0813;2.0916,-3.941,-.3804;.99,-3.3306,-1.6094; g16 /usr/local/gaussian/gaussian16/g16/l1.exe "/temporal/alcami/opt-b3lyp-pople.com-6476314/Gau-3871861.inp" -scrdir="/temporal/alcami/opt-b3lyp-pople.com-6476314/" chk=opt-b3lyp-pople.chk #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 CONF16 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 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 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 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 (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 1 1 2 3 4 4 4 5 5 5 6 6 8 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 10 12 7 7 11 13 24 13 14 25 7 13 9 10 11 15 12 16 17 18 19 20 21 22 23 26 27 28 1.4189 1.4219 1.2333 1.2186 1.4491 1.3353 1.0074 1.3279 1.4436 1.0083 1.3188 1.3457 1.527 1.5267 1.5199 1.0948 1.5189 1.0902 1.0946 1.0934 1.0987 1.0883 1.0919 1.0932 1.0973 1.092 1.0857 1.0919 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 11 11 13 13 13 14 7 2 2 3 9 9 9 10 10 11 8 8 8 12 12 16 1 1 1 8 8 18 4 4 4 8 8 20 1 1 1 9 9 22 4 4 5 5 5 5 26 26 27 1 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 24 24 14 25 25 13 3 6 6 10 11 15 11 15 15 12 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 5 6 6 26 27 28 27 28 28 110.0741 125.5451 115.8752 118.2243 124.5114 116.1502 119.3378 121.1961 120.9906 123.5538 115.4556 101.3349 114.8435 109.5565 112.1929 109.47 109.1635 101.8201 113.6892 110.2692 112.2503 110.7582 108.001 106.8954 109.8379 109.7235 112.3035 110.6803 107.4021 113.1937 109.2946 106.7761 110.7738 109.4337 107.1164 106.1247 109.2909 110.1431 112.9327 110.7899 107.5588 118.2518 114.1404 127.6076 112.1121 108.013 112.0522 107.7986 108.8651 107.819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 12 10 10 10 6 13 13 13 24 24 24 11 11 24 24 14 14 25 25 13 13 13 25 25 25 13 13 7 7 10 10 10 11 11 11 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 8 8 8 16 16 16 17 17 17 1 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 12 12 12 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 7 7 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 18 19 9 22 23 2 8 20 21 8 20 21 5 6 5 6 4 6 4 6 26 27 28 26 27 28 2 3 4 5 12 16 17 12 16 17 12 16 17 1 18 19 1 18 19 1 18 19 4 20 21 4 20 21 4 20 21 1 22 23 1 22 23 1 22 23 -8.96 -131.0489 111.1049 -14.9028 -136.9707 105.0703 -179.9637 -89.3966 34.5784 150.124 83.6042 -152.4208 -36.8753 177.5742 -2.5771 4.7223 -175.429 -0.7529 179.4215 178.9559 -0.8698 -62.7605 178.6153 60.0013 117.5394 -1.0849 -119.6988 -0.7089 179.3285 -176.3308 3.501 -35.9543 -156.9031 81.6455 -157.1079 81.9432 -39.5082 79.6379 -41.311 -162.7623 28.5591 149.0859 -90.89 151.5536 -87.9196 32.1045 -87.097 33.4298 153.4539 -62.5237 174.3141 56.4333 -177.5347 59.3032 -58.5776 60.9402 -62.222 179.8972 32.2331 151.9504 -87.3178 154.1793 -86.1034 34.6284 -85.014 34.7033 155.4351 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 406 A 392 A 616 406 950.8185149616 28 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= 392 RedAO= T EigKep= 7.25D-06 NBF= 392 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392 Berny optimization. local minimum Step number 18 out of a maximum of 155 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00037 0.00214 0.00396 0.00488 0.00594 0.01082 0.01507 0.02175 0.02323 0.02461 0.02741 0.02800 0.03179 0.03213 0.04209 0.04290 0.04694 0.05128 0.05316 0.05473 0.05556 0.05978 0.06214 0.06392 0.06621 0.07403 0.07837 0.07982 0.09644 0.10491 0.11255 0.11358 0.11385 0.12965 0.13680 0.15635 0.15870 0.16007 0.16101 0.16328 0.19385 0.21499 0.21764 0.22163 0.22284 0.24375 0.25419 0.27505 0.27791 0.28509 0.28722 0.30511 0.33288 0.33837 0.34060 0.34133 0.34354 0.34420 0.34452 0.34571 0.34611 0.34691 0.34809 0.34980 0.35257 0.36385 0.38680 0.39167 0.41067 0.46238 0.46690 0.52009 0.55023 0.61201 0.62842 0.86403 0.94575 1.17468 -6.62274959e-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 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 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 2.73170 2.73001 2.37957 2.35005 2.77010 2.53993 1.90727 2.52213 2.75242 1.91463 2.51535 2.57692 2.90361 2.90264 2.88634 2.06707 2.87814 2.06281 2.07092 2.06629 2.07312 2.05937 2.06463 2.06384 2.07450 2.06874 2.05663 2.06763 1.90854 2.18652 2.03130 2.05588 2.17532 2.01158 2.09620 2.10859 2.09948 2.16269 2.02098 1.78207 2.00990 1.90527 1.96027 1.90647 1.89588 1.77360 1.97650 1.92413 1.96505 1.92469 1.89762 1.86405 1.90613 1.88851 1.96322 1.94568 1.89450 1.97424 1.89977 1.85566 1.92940 1.91846 1.88283 1.83917 1.88510 1.90951 1.99009 1.93919 1.89827 2.07910 1.98798 2.21601 1.94456 1.88296 1.94145 1.89291 1.90642 1.89413 -0.03915 -2.16651 2.05750 -0.37732 -2.51071 1.70885 -3.13259 -1.40855 0.74336 2.76750 1.58158 -2.54969 -0.52556 3.09854 -0.05697 0.11034 -3.04517 0.00234 -3.12333 -3.12598 0.03154 -1.09879 3.10850 1.03294 2.02892 -0.04697 -2.12253 -0.03874 3.11222 3.14043 -0.01638 -0.63427 -2.74622 1.40659 -2.76341 1.40782 -0.72255 1.38234 -0.72961 -2.85999 0.43024 2.52119 -1.62929 2.59305 -1.59919 0.53352 -1.58550 0.50545 2.63816 -1.10183 3.04590 0.96927 -3.13182 1.01590 -1.06073 1.04063 -1.09483 3.11172 0.63252 2.69671 -1.43387 2.75246 -1.46653 0.68607 -1.40794 0.65626 2.80886 0.00000 0.00000 -0.00005 -0.00004 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00006 -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 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00016 0.00002 -0.00001 -0.00001 0.00004 0.00001 0.00004 -0.00002 0.00000 0.00014 -0.00007 0.00002 0.00013 0.00002 -0.00002 0.00007 -0.00001 -0.00000 0.00002 -0.00000 0.00001 -0.00001 0.00001 0.00002 0.00000 0.00001 0.00001 0.00006 -0.00003 0.00005 -0.00007 -0.00002 -0.00001 0.00004 -0.00005 0.00004 0.00001 -0.00005 0.00004 -0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00002 -0.00003 0.00003 -0.00000 -0.00002 0.00004 0.00002 0.00006 0.00001 -0.00011 0.00003 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00002 -0.00002 0.00002 0.00008 -0.00006 -0.00002 0.00001 -0.00009 0.00004 0.00005 -0.00002 -0.00001 0.00004 0.00001 -0.00000 -0.00002 0.00058 0.00066 0.00063 -0.00043 -0.00036 -0.00043 -0.00005 0.00061 0.00060 0.00062 0.00019 0.00018 0.00020 -0.00044 -0.00062 -0.00002 -0.00020 0.00034 0.00054 -0.00047 -0.00026 -0.00020 -0.00020 -0.00019 0.00064 0.00064 0.00065 0.00025 0.00019 0.00003 -0.00017 0.00025 0.00028 0.00023 0.00026 0.00029 0.00024 0.00026 0.00029 0.00023 -0.00048 -0.00046 -0.00052 -0.00050 -0.00048 -0.00054 -0.00052 -0.00050 -0.00056 0.00019 0.00020 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0.00027 0.00032 0.00028 0.00005 0.00011 -0.00024 0.00006 -0.00006 -0.00008 -0.00009 -0.00008 -0.00010 -0.00011 -0.00006 -0.00008 -0.00009 -0.00003 -0.00002 -0.00000 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00005 -0.00008 -0.00008 -0.00007 -0.00010 -0.00010 -0.00007 -0.00010 -0.00010 0.00012 0.00010 0.00014 0.00015 0.00013 0.00017 0.00015 0.00013 0.00016 -0.00008 -0.00011 -0.00005 -0.00005 0.00001 0.00003 -0.00001 0.00005 0.00000 -0.00001 0.00018 -0.00006 0.00000 0.00010 0.00001 -0.00001 0.00005 -0.00001 -0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00000 0.00001 -0.00000 0.00000 0.00001 0.00002 -0.00004 0.00004 0.00001 0.00001 0.00000 -0.00000 -0.00005 0.00005 -0.00000 -0.00005 0.00004 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00001 0.00002 0.00001 -0.00004 0.00004 0.00002 0.00006 -0.00002 -0.00009 0.00003 0.00000 0.00001 0.00002 -0.00003 -0.00000 -0.00001 0.00002 -0.00005 0.00000 0.00008 -0.00003 -0.00002 0.00001 -0.00002 -0.00003 0.00006 -0.00001 -0.00001 0.00003 -0.00003 0.00001 0.00002 0.00069 0.00075 0.00073 -0.00058 -0.00052 -0.00058 0.00001 0.00047 0.00049 0.00050 0.00052 0.00054 0.00055 -0.00023 -0.00014 -0.00028 -0.00019 0.00042 0.00032 -0.00032 -0.00043 0.00013 0.00018 0.00015 0.00091 0.00096 0.00093 0.00030 0.00031 -0.00021 -0.00010 0.00019 0.00020 0.00014 0.00018 0.00019 0.00013 0.00020 0.00021 0.00015 -0.00052 -0.00048 -0.00052 -0.00051 -0.00048 -0.00052 -0.00054 -0.00051 -0.00055 0.00014 0.00011 0.00010 0.00011 0.00008 0.00007 0.00014 0.00011 0.00010 0.00023 0.00018 0.00017 0.00020 0.00016 0.00014 0.00023 0.00019 0.00017 2.73163 2.72990 2.37952 2.35000 2.77010 2.53997 1.90726 2.52218 2.75242 1.91462 2.51553 2.57686 2.90362 2.90274 2.88635 2.06706 2.87819 2.06281 2.07091 2.06630 2.07312 2.05938 2.06462 2.06384 2.07451 2.06874 2.05663 2.06764 1.90857 2.18647 2.03134 2.05589 2.17533 2.01159 2.09620 2.10853 2.09953 2.16269 2.02093 1.78211 2.00989 1.90528 1.96026 1.90645 1.89587 1.77358 1.97649 1.92415 1.96506 1.92465 1.89766 1.86407 1.90618 1.88850 1.96313 1.94571 1.89450 1.97425 1.89979 1.85563 1.92940 1.91845 1.88284 1.83913 1.88511 1.90959 1.99006 1.93917 1.89828 2.07908 1.98794 2.21607 1.94456 1.88295 1.94148 1.89288 1.90643 1.89415 -0.03846 -2.16576 2.05823 -0.37790 -2.51123 1.70827 -3.13258 -1.40808 0.74385 2.76800 1.58211 -2.54916 -0.52501 3.09831 -0.05711 0.11006 -3.04536 0.00276 -3.12301 -3.12630 0.03111 -1.09866 3.10868 1.03309 2.02983 -0.04601 -2.12160 -0.03844 3.11253 3.14023 -0.01648 -0.63408 -2.74602 1.40673 -2.76323 1.40802 -0.72242 1.38254 -0.72940 -2.85984 0.42972 2.52071 -1.62981 2.59254 -1.59967 0.53301 -1.58604 0.50494 2.63761 -1.10169 3.04601 0.96937 -3.13172 1.01598 -1.06066 1.04076 -1.09472 3.11182 0.63274 2.69690 -1.43371 2.75266 -1.46637 0.68621 -1.40771 0.65645 2.80903 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000064 0.000008 0.001682 0.000464 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.261510e-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 1 1 2 3 4 4 4 5 5 5 6 6 8 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 10 12 7 7 11 13 24 13 14 25 7 13 9 10 11 15 12 16 17 18 19 20 21 22 23 26 27 28 1.4456 1.4447 1.2592 1.2436 1.4659 1.3441 1.0093 1.3347 1.4565 1.0132 1.3311 1.3636 1.5365 1.536 1.5274 1.0938 1.523 1.0916 1.0959 1.0934 1.0971 1.0898 1.0926 1.0921 1.0978 1.0947 1.0883 1.0941 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 10 11 11 13 13 13 14 7 2 2 3 9 9 9 10 10 11 8 8 8 12 12 16 1 1 1 8 8 18 4 4 4 8 8 20 1 1 1 9 9 22 4 4 5 5 5 5 26 26 27 1 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 24 24 14 25 25 13 3 6 6 10 11 15 11 15 15 12 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 5 6 6 26 27 28 27 28 28 109.3516 125.2781 116.3851 117.7932 124.6369 115.2553 120.1035 120.813 120.2915 123.9129 115.7934 102.1053 115.159 109.164 112.3154 109.2325 108.6259 101.62 113.2453 110.2448 112.5889 110.2765 108.7258 106.8021 109.213 108.2038 112.484 111.4795 108.547 113.1157 108.8488 106.3213 110.5466 109.9198 107.878 105.3769 108.0085 109.407 114.0236 111.1071 108.7626 119.1238 113.9026 126.968 111.4153 107.8858 111.2369 108.4558 109.2301 108.5256 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 12 10 10 10 6 13 13 13 24 24 24 11 11 24 24 14 14 25 25 13 13 13 25 25 25 13 13 7 7 10 10 10 11 11 11 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 8 8 8 16 16 16 17 17 1 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 12 12 12 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 7 7 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 8 18 19 9 22 23 2 8 20 21 8 20 21 5 6 5 6 4 6 4 6 26 27 28 26 27 28 2 3 4 5 12 16 17 12 16 17 12 16 17 1 18 19 1 18 19 1 18 19 4 20 21 4 20 21 4 20 21 1 22 23 1 22 23 1 22 -2.2433 -124.1321 117.8859 -21.6191 -143.8533 97.91 -179.4844 -80.7039 42.5913 158.5658 90.6181 -146.0867 -30.1122 177.5335 -3.264 6.3221 -174.4754 0.1339 -178.9535 -179.1052 1.8073 -62.9561 178.1041 59.1833 116.2485 -2.6913 -121.6121 -2.2194 178.3171 179.9335 -0.9384 -36.341 -157.347 80.5915 -158.3317 80.6624 -41.3992 79.2025 -41.8035 -163.8651 24.6509 144.4535 -93.3512 148.5707 -91.6268 30.5685 -90.8426 28.96 151.1553 -63.1302 174.517 55.5349 -179.4402 58.207 -60.7751 59.6236 -62.7293 178.2886 36.2405 154.5102 -82.1549 157.7041 -84.0261 39.3087 -80.669 37.6008 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 -0.0244504142 PCM SMD-Coulomb. 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35.70876 49.90276 49.95260 50.00864 1-A. -3.1053 11.9631 1.5409 12.4553 -114.8364 -84.8125 -80.7893 16.4639 1.6270 -2.1261 -21.3570 8.6669 12.6901 16.4639 1.6270 -2.1261 26.4789 71.1238 -0.7762 -10.2359 101.9655 10.4701 -5.1793 0.9115 4.8042 -4.2652 -4171.5276 -1073.9904 -299.9339 47.2998 48.4273 160.2534 -4.3354 -4.1554 5.5839 -823.2001 -613.3381 -223.6106 -52.9561 -5.0100 -0.7207 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 188.09989999999993 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2.849187 1.331068 0.000000 2.394294 5.405175 4.944402 2.497934 4.436896 3.299452 4.491445 0.000000 2.360848 6.251394 6.156631 3.106932 4.870253 4.396200 5.547021 1.536526 0.000000 1.445556 6.633743 5.761713 3.857878 5.901002 4.455173 5.578368 1.536013 2.389587 0.000000 3.697140 4.943416 4.678985 1.465872 3.694090 2.744548 4.070687 1.527387 2.586365 2.544383 0.000000 1.444659 7.271001 6.877550 4.521780 6.226728 5.436891 6.479710 2.371354 1.523048 2.358106 3.766098 0.000000 5.663742 2.735385 3.443163 1.344075 1.334653 1.363649 2.343250 3.279481 4.006903 4.671251 2.496222 5.307461 0.000000 7.283367 3.976952 5.541725 2.816764 1.456518 3.758946 4.305579 5.058118 5.126203 6.542877 4.275542 6.578910 2.472351 0.000000 2.894685 4.712518 4.152356 2.737181 4.195557 2.783853 3.786754 1.093847 2.158908 2.159336 2.143975 2.750649 3.057524 5.045684 0.000000 3.310816 5.840936 6.068199 3.062574 4.362337 4.295728 5.328280 2.208261 1.091594 3.359082 3.051938 2.188259 3.741842 4.522691 2.437372 0.000000 2.785326 6.882177 6.891358 3.252522 5.184001 4.970014 6.208777 2.174213 1.095881 2.795684 2.723148 2.162747 4.389320 5.199469 3.056224 1.777815 0.000000 2.079790 6.549161 5.346216 4.379843 6.247549 4.436146 5.399514 2.199890 3.306021 1.093432 3.085474 3.117761 4.959679 7.083567 2.370294 4.153933 3.850154 0.000000 2.069778 7.197531 6.350994 4.053462 6.271291 4.934130 6.135108 2.190183 2.930167 1.097050 2.625529 3.067880 5.041551 6.800060 3.039217 3.971568 2.933333 1.778265 0.000000 4.149488 4.759434 4.135924 2.090115 3.995827 2.503259 3.736364 2.165386 3.517153 2.783543 1.089773 4.492609 2.707642 4.806948 2.500110 4.018531 3.730518 2.963110 2.793641 0.000000 3.835123 5.890916 5.702349 2.059759 4.351245 3.747825 5.074709 2.159560 2.808828 2.795281 1.092557 3.980513 3.308093 4.640736 3.052218 3.418156 2.506826 3.525815 2.470417 1.764175 0.000000 2.062851 8.240524 7.949142 5.307155 7.011754 6.439326 7.503827 3.340065 2.206084 3.215625 4.603553 1.092136 6.183232 7.187113 3.817004 2.738467 2.436690 4.030426 3.704259 5.402387 4.625463 0.000000 2.084724 7.050880 6.625469 4.902161 6.305482 5.432438 6.304592 2.802954 2.174623 2.925377 4.294814 1.097777 5.441197 6.779359 2.745535 2.435577 3.062208 3.390041 3.842247 4.934080 4.730145 1.780207 0.000000 5.165918 4.707630 5.366968 1.009282 2.481893 3.189200 4.345405 3.023011 3.168076 4.374279 2.117167 4.681063 2.022438 2.415723 3.421831 2.992211 3.061624 5.063341 4.478654 2.926724 2.282870 5.299948 5.153274 0.000000 7.454161 1.867268 3.732060 3.198670 1.013177 2.592966 2.513643 5.132140 5.647147 6.566978 4.482239 6.911668 1.990401 2.151348 4.712659 5.094527 6.069998 6.787244 7.014330 4.635161 5.234356 7.743212 6.862118 3.482393 0.000000 6.798926 4.587703 6.024050 2.878960 2.117608 4.141857 4.815067 4.757328 4.515983 6.253639 4.231421 5.934171 2.839733 1.094732 4.802159 3.790434 4.566950 6.901050 6.561374 4.966631 4.542040 6.436511 6.134556 2.275506 2.861385 0.000000 8.296710 4.151569 6.000151 3.869324 2.068709 4.482493 4.762373 6.078955 6.115114 7.580991 5.334264 7.531994 3.324331 1.088321 5.975329 5.423282 6.220312 8.084324 7.873295 5.807751 5.723311 8.122848 7.654432 3.502913 2.304877 1.771221 0.000000 7.444777 4.611060 5.996554 2.830854 2.114971 4.113654 4.802633 5.231755 5.355631 6.618677 4.202186 6.866160 2.813900 1.094142 5.409235 4.924708 5.232795 7.207560 6.698373 4.694415 4.346860 7.436055 7.221839 2.294406 2.884419 1.784545 1.771518 0.000000 C7H14N4O3 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 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0971,-.7325,-.1934;3.4844,-.9324,-.728;2.44,-2.7284,-.0993;.28,1.0552,.7954;2.3507,1.3564,-.1822;1.4406,-.8292,.2918;2.49,-1.4894,-.1926;-1.7937,-.1885,.1689;-2.4811,.9339,-.624;-2.9927,-.9855,.7043;-.864,.2811,1.286;-3.681,.2034,-1.2123;1.4035,.5338,.2734;2.2665,2.8103,-.1574;-1.2221,-.8169,-.5202;-1.8408,1.374,-1.3909;-2.8146,1.7276,.0539;-2.7975,-2.0608,.7405;-3.2826,-.6495,1.7076;-.4942,-.5692,1.8587;-1.4069,.9364,1.9713;-4.5288,.8529,-1.4407;-3.4027,-.3465,-2.1208;.1525,2.0545,.7345;3.1658,.9012,-.5758;1.4377,3.1732,-.7737;3.196,3.2058,-.5623;2.146,3.1829,.8643; 1.0424408 0.3573056 0.2946930 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= 406 406 406 406 406 MxSgAt= 28 MxSgA2= 28. 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= 392 RedAO= T EigKep= 7.75D-06 NBF= 392 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392 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= 406 406 406 406 406 MxSgAt= 28 MxSgA2= 28. 1 -1.22173205e+00 4.70666216e+00 6.06219403e-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 8 8 8 7 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.010888188 0.009190549 0.002717199 0.022056430 -0.021980555 0.004563387 0.009567902 0.033317037 0.005669265 -0.005269416 -0.004313410 -0.002964308 0.005769677 -0.003458487 0.002062644 -0.011478678 0.006707679 -0.002654114 -0.013242186 -0.005592917 -0.004053844 0.002792938 0.000703778 0.001128367 0.000435248 -0.005676785 0.000446593 0.009533216 0.006530223 -0.009187911 -0.003515103 0.005627315 -0.004557838 -0.002594855 -0.012216641 0.007878589 -0.001152400 -0.003600532 -0.000966059 -0.001349624 -0.007388322 -0.001459210 0.000092713 -0.000042575 0.000028440 0.000835144 -0.000432786 0.000622990 -0.000829915 0.000373971 -0.001173770 -0.000547740 0.000669945 0.001292770 -0.001581458 -0.000650138 -0.000066077 0.000823794 0.000281073 0.000442356 -0.001032523 -0.000668169 -0.000747773 -0.001023191 0.000936612 -0.000629717 0.000724456 0.001928563 0.000454114 0.000002844 -0.001588219 0.000320289 0.002410278 0.001450900 0.000821301 -0.001802879 0.000500089 0.001427351 0.001729197 -0.001274023 0.000456232 -0.000465681 0.000665825 -0.001871266 0.033317037 0.006553087 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) Closed 1 1 1 -719.998190681381 -719.998191930458 -0.000001249078 -719.998191926732 0.000000003726 -719.998191945836 -0.000000019105 -719.998191947931 -0.000000002095 -719.998191948293 -0.000000000361 -719.998191948307 -0.000000000014 -719.998191948 7 7.171562799165e+02 -3.576219633997e+03 1.192092992798e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324283234 LenY= 11324117957 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) PT18607.300S Thu Sep 5 00:13:47 2024 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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H -0.281109 -0.159280 -0.180057 -0.246739 -0.420886 0.033186 -0.341299 0.378711 -0.287398 -0.411601 -0.483986 -0.316694 0.237115 -0.335356 0.183732 0.178032 0.166663 0.172466 0.148986 0.204764 0.184713 0.164077 0.154714 0.329566 0.361205 0.187531 0.189765 0.189180 -0.00000 -19.14786 -19.14235 -19.12283 -14.56761 -14.36020 -14.35946 -14.34665 -10.31625 -10.21215 -10.21161 -10.21087 -10.21070 -10.17724 -10.16734 -1.23141 -1.04360 -1.03099 -1.02577 -0.93864 -0.93055 -0.80528 -0.75396 -0.74250 -0.69929 -0.69014 -0.61163 -0.59448 -0.57909 -0.57066 -0.55146 -0.54446 -0.51339 -0.50755 -0.49330 -0.49229 -0.46977 -0.46032 -0.44284 -0.43305 -0.41384 -0.40989 -0.40444 -0.38447 -0.35570 -0.35390 -0.34636 -0.33078 -0.32532 -0.32047 -0.31567 -0.27862 -0.27421 -0.26884 -0.25731 -0.07370 0.00125 0.01579 0.01723 0.02335 0.03226 0.03452 0.04033 0.04553 0.04649 0.05430 0.06025 0.06629 0.06753 0.07514 0.08381 0.09443 0.09694 0.10015 0.10479 0.10728 0.11042 0.11783 0.12052 0.13268 0.13584 0.14082 0.14324 0.14545 0.15256 0.15569 0.15934 0.16076 0.16990 0.17321 0.17934 0.18259 0.18419 0.19381 0.20140 0.20258 0.20751 0.21654 0.22029 0.22164 0.22520 0.22882 0.23140 0.23812 0.25029 0.25100 0.25385 0.25776 0.26100 0.26442 0.26991 0.27097 0.27482 0.28119 0.28367 0.28779 0.29300 0.29399 0.29882 0.30114 0.30716 0.30782 0.31526 0.32101 0.32360 0.32527 0.33120 0.34490 0.34661 0.35781 0.36069 0.37381 0.38072 0.38501 0.39526 0.39894 0.40756 0.43321 0.44232 0.45332 0.47125 0.47976 0.49426 0.50153 0.50362 0.51725 0.52745 0.53249 0.55418 0.56160 0.57392 0.58634 0.59697 0.60410 0.62398 0.62950 0.63914 0.64748 0.65278 0.66649 0.67245 0.67894 0.68583 0.68898 0.69347 0.70760 0.71286 0.71945 0.73575 0.73907 0.74036 0.74878 0.76840 0.77462 0.78230 0.80587 0.81523 0.84948 0.85849 0.86568 0.88230 0.89174 0.90315 0.91965 0.92772 0.93871 0.96209 0.99248 1.00247 1.01872 1.02441 1.04620 1.05405 1.06057 1.07454 1.08743 1.10864 1.12005 1.12310 1.15671 1.15876 1.16814 1.18054 1.18873 1.19676 1.20546 1.21776 1.22411 1.23925 1.26895 1.28422 1.28837 1.32071 1.35225 1.35784 1.39120 1.43379 1.44292 1.44919 1.45919 1.47007 1.49004 1.52348 1.53569 1.54495 1.55949 1.57068 1.58203 1.58881 1.59177 1.60879 1.60999 1.62413 1.62846 1.63652 1.64241 1.66336 1.66879 1.67724 1.70391 1.71089 1.71421 1.71973 1.72526 1.73608 1.74655 1.76282 1.76686 1.77744 1.80164 1.80361 1.82003 1.83106 1.84744 1.86241 1.89751 1.91307 1.91905 1.93733 1.98652 2.00034 2.02037 2.02983 2.05550 2.08095 2.09076 2.11573 2.13236 2.14772 2.14932 2.17755 2.19001 2.20589 2.21897 2.22781 2.25117 2.26993 2.28969 2.30622 2.32458 2.33749 2.36035 2.36523 2.37881 2.41626 2.45647 2.47854 2.48658 2.49827 2.51037 2.51850 2.53195 2.53738 2.54177 2.56005 2.60439 2.61901 2.62421 2.64495 2.66857 2.67530 2.68327 2.69832 2.71080 2.72481 2.73356 2.74363 2.76233 2.77950 2.79983 2.81445 2.82273 2.83542 2.85029 2.85897 2.86475 2.89107 2.90128 2.90276 2.92731 2.93888 2.94764 2.96856 2.98877 3.00990 3.02372 3.06435 3.09474 3.12819 3.14288 3.16196 3.19102 3.20863 3.29137 3.31563 3.32210 3.32767 3.37960 3.44974 3.46680 3.52782 3.57016 3.59968 3.69679 3.70641 3.74090 3.74844 3.76930 3.78904 3.79788 3.84138 3.85772 3.88114 3.92830 3.94562 3.96095 4.00414 4.05783 4.10941 4.13571 4.20110 4.26180 4.38467 4.43013 4.48744 4.75547 4.84154 4.85452 4.98233 5.03224 5.05013 5.08558 5.17930 5.18314 5.24527 5.37877 5.61515 5.87458 6.18960 23.82019 23.83789 23.85389 23.89313 23.89348 23.92593 23.93036 35.32462 35.50527 35.65100 35.69006 49.88900 49.94695 49.97830 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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H -0.299893 -0.171004 -0.185821 -0.253195 -0.407863 0.025663 -0.313212 0.396521 -0.301873 -0.422118 -0.474706 -0.305068 0.191724 -0.326075 0.189221 0.178048 0.166052 0.174779 0.155606 0.205343 0.187520 0.169551 0.157607 0.330547 0.361556 0.189566 0.190679 0.190844 -0.00000 -8.84690060e-01 4.93033775e+00 5.12793184e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2487 12.5317 1.3034 12.7984 -112.2652 -86.1827 -80.6781 17.9612 2.0292 -1.7267 -19.2232 6.8593 12.3639 17.9612 2.0292 -1.7267 51.4116 77.8264 -0.2878 -12.2268 99.4070 7.6191 -9.4087 1.7402 3.7274 -5.3598 -3990.5217 -1113.4548 -346.5009 61.3011 54.7317 167.6957 -0.1731 -2.9027 4.6058 -797.0416 -594.3905 -234.2705 -54.9022 -6.5305 2.7328 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -719.9981919 8.843E-9 1.814E-5 -19.6101771,10.5720229,9.0381542,-6.6301095,-2.5641817,-0.2955602 C01 [X(C7H14N4O3)] -2.0981591 -4.2977207 -1.575179 -0.000005193 -0.000009106 0.000000338 -0.000038350 0.000041070 -0.000012555 -0.000018007 -0.000031533 0.000000746 -0.000010757 -0.000011995 0.000016507 0.000001928 -0.000000387 0.000020383 -0.000067201 -0.000010378 -0.000029807 0.000109415 0.000017041 0.000036775 -0.000001544 -0.000006064 0.000001225 0.000008512 -0.000008320 -0.000000155 -0.000003615 0.000002257 0.000004555 -0.000001674 0.000009801 -0.000003214 -0.000005706 -0.000005937 0.000009071 0.000011712 0.000019508 -0.000000368 0.000007674 -0.000002435 -0.000016617 -0.000001522 -0.000001526 0.000000971 0.000000880 -0.000003353 -0.000000898 -0.000001110 -0.000001076 -0.000000067 -0.000004228 -0.000004391 0.000006564 -0.000004617 -0.000003478 0.000005753 -0.000002974 0.000002719 0.000000180 -0.000001473 -0.000002366 0.000004295 0.000001925 -0.000009222 0.000001773 0.000001483 -0.000007726 0.000001178 0.000003597 0.000008190 -0.000013868 0.000007082 0.000004676 -0.000022314 0.000005372 0.000001670 -0.000007195 0.000001592 0.000005181 0.000003422 0.000006801 0.000007179 -0.000006676 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9007,1.5401,.7987;3.5064,-.1678,.65;2.9203,1.9205,.5636;-.1404,-.9075,-.9907;1.8221,-1.9175,-.3109;1.468,.4666,-.1685;2.6641,.7212,.357;-1.8181,.5851,.1034;-2.7356,-.5092,.6704;-2.7988,1.7471,-.1138;-1.0722,.209,-1.1753;-3.6961,.3079,1.5245;1.0942,-.81,-.4685;1.3787,-3.2577,-.6698;-1.0856,.8694,.8644;-2.1994,-1.2644,1.2482;-3.2784,-1.007,-.1411;-2.344,2.7211,.0863;-3.1967,1.7512,-1.1362;-.5223,1.066,-1.5635;-1.7835,-.1082,-1.9415;-4.6705,-.1629,1.672;-3.2596,.5312,2.5067;-.5101,-1.8321,-1.1554;2.7375,-1.7782,.1005;.507,-3.5612,-.0813;2.1939,-3.9472,-.4587;1.1352,-3.3227,-1.7345; Gaussian 16 GINC-FUENTE ALCAMI Optimization CONF16 octanol EM64L-G16RevC.01 78 C1[X(C7H14N4O3)] 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 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9007,1.5401,.7987;3.5064,-.1678,.65;2.9203,1.9205,.5636;-.1404,-.9075,-.9907;1.8221,-1.9175,-.3109;1.468,.4666,-.1685;2.6641,.7212,.357;-1.8181,.5851,.1034;-2.7356,-.5092,.6704;-2.7988,1.7471,-.1138;-1.0722,.209,-1.1753;-3.6961,.3079,1.5245;1.0942,-.81,-.4685;1.3787,-3.2577,-.6698;-1.0856,.8694,.8644;-2.1994,-1.2644,1.2482;-3.2784,-1.007,-.1411;-2.344,2.7211,.0863;-3.1967,1.7512,-1.1362;-.5223,1.066,-1.5635;-1.7835,-.1082,-1.9415;-4.6705,-.1629,1.672;-3.2596,.5312,2.5067;-.5101,-1.8321,-1.1554;2.7375,-1.7782,.1005;.507,-3.5612,-.0813;2.1939,-3.9472,-.4587;1.1352,-3.3227,-1.7345; Optimization CONF16 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 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 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 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 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: "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 1 1 2 3 4 4 4 5 5 5 6 6 8 8 8 8 9 9 9 10 10 11 11 12 12 14 14 14 10 12 7 7 11 13 24 13 14 25 7 13 9 10 11 15 12 16 17 18 19 20 21 22 23 26 27 28 1.4456 1.4447 1.2592 1.2436 1.4659 1.3441 1.0093 1.3347 1.4565 1.0132 1.3311 1.3636 1.5365 1.536 1.5274 1.0938 1.523 1.0916 1.0959 1.0934 1.0971 1.0898 1.0926 1.0921 1.0978 1.0947 1.0883 1.0941 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 10 11 11 13 13 13 14 7 2 2 3 9 9 9 10 10 11 8 8 8 12 12 16 1 1 1 8 8 18 4 4 4 8 8 20 1 1 1 9 9 22 4 4 5 5 5 5 26 26 27 1 4 4 4 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 14 14 14 12 13 24 24 14 25 25 13 3 6 6 10 11 15 11 15 15 12 16 17 16 17 17 8 18 19 18 19 19 8 20 21 20 21 21 9 22 23 22 23 23 5 6 6 26 27 28 27 28 28 109.3516 125.2781 116.3851 117.7932 124.6369 115.2553 120.1035 120.813 120.2915 123.9129 115.7934 102.1053 115.159 109.164 112.3154 109.2325 108.6259 101.62 113.2453 110.2448 112.5889 110.2765 108.7258 106.8021 109.213 108.2038 112.484 111.4795 108.547 113.1157 108.8488 106.3213 110.5466 109.9198 107.878 105.3769 108.0085 109.407 114.0236 111.1071 108.7626 119.1238 113.9026 126.968 111.4153 107.8858 111.2369 108.4558 109.2301 108.5256 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 12 12 12 10 10 10 6 13 13 13 24 24 24 11 11 24 24 14 14 25 25 13 13 13 25 25 25 13 13 7 7 10 10 10 11 11 11 15 15 15 9 9 9 11 11 11 15 15 15 9 9 9 10 10 10 15 15 15 8 8 8 16 16 16 17 17 17 1 1 1 1 1 1 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 12 12 12 7 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 14 14 7 7 13 13 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 18 19 9 22 23 2 8 20 21 8 20 21 5 6 5 6 4 6 4 6 26 27 28 26 27 28 2 3 4 5 12 16 17 12 16 17 12 16 17 1 18 19 1 18 19 1 18 19 4 20 21 4 20 21 4 20 21 1 22 23 1 22 23 1 22 23 -2.2433 -124.1321 117.8859 -21.6191 -143.8533 97.91 -179.4844 -80.7039 42.5913 158.5658 90.6181 -146.0867 -30.1122 177.5335 -3.264 6.3221 -174.4754 0.1339 -178.9535 -179.1052 1.8073 -62.9561 178.1041 59.1833 116.2485 -2.6913 -121.6121 -2.2194 178.3171 179.9335 -0.9384 -36.341 -157.347 80.5915 -158.3317 80.6624 -41.3992 79.2025 -41.8035 -163.8651 24.6509 144.4535 -93.3512 148.5707 -91.6268 30.5685 -90.8426 28.96 151.1553 -63.1302 174.517 55.5349 -179.4402 58.207 -60.7751 59.6236 -62.7293 178.2886 36.2405 154.5102 -82.1549 157.7041 -84.0261 39.3087 -80.669 37.6008 160.9356 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00037 0.00159 0.00209 0.00293 0.00405 0.00444 0.00491 0.00707 0.01057 0.01550 0.02373 0.02409 0.03522 0.03752 0.04056 0.04239 0.04327 0.04563 0.04676 0.04818 0.05038 0.05518 0.05631 0.06090 0.06148 0.06308 0.07849 0.08429 0.08765 0.09245 0.09735 0.10113 0.10485 0.11286 0.11566 0.12439 0.12948 0.13865 0.17542 0.18091 0.19774 0.20359 0.20393 0.21638 0.21908 0.22321 0.23136 0.24795 0.25882 0.28026 0.28337 0.28755 0.29130 0.30934 0.31532 0.32151 0.32301 0.32736 0.32847 0.33086 0.33157 0.33331 0.33845 0.34059 0.34096 0.34407 0.34819 0.35463 0.36536 0.38779 0.41908 0.44826 0.46647 0.49914 0.53215 0.62157 0.68100 1.11445 Angle between quadratic step and forces= 78.68 degrees. 1 2 3 0.00120525 0.00000126 0.00000000 0.00000106 0.00000020 0.00000020 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 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 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 2.73170 2.73001 2.37957 2.35005 2.77010 2.53993 1.90727 2.52213 2.75242 1.91463 2.51535 2.57692 2.90361 2.90264 2.88634 2.06707 2.87814 2.06281 2.07092 2.06629 2.07312 2.05937 2.06463 2.06384 2.07450 2.06874 2.05663 2.06763 1.90854 2.18652 2.03130 2.05588 2.17532 2.01158 2.09620 2.10859 2.09948 2.16269 2.02098 1.78207 2.00990 1.90527 1.96027 1.90647 1.89588 1.77360 1.97650 1.92413 1.96505 1.92469 1.89762 1.86405 1.90613 1.88851 1.96322 1.94568 1.89450 1.97424 1.89977 1.85566 1.92940 1.91846 1.88283 1.83917 1.88510 1.90951 1.99009 1.93919 1.89827 2.07910 1.98798 2.21601 1.94456 1.88296 1.94145 1.89291 1.90642 1.89413 -0.03915 -2.16651 2.05750 -0.37732 -2.51071 1.70885 -3.13259 -1.40855 0.74336 2.76750 1.58158 -2.54969 -0.52556 3.09854 -0.05697 0.11034 -3.04517 0.00234 -3.12333 -3.12598 0.03154 -1.09879 3.10850 1.03294 2.02892 -0.04697 -2.12253 -0.03874 3.11222 3.14043 -0.01638 -0.63427 -2.74622 1.40659 -2.76341 1.40782 -0.72255 1.38234 -0.72961 -2.85999 0.43024 2.52119 -1.62929 2.59305 -1.59919 0.53352 -1.58550 0.50545 2.63816 -1.10183 3.04590 0.96927 -3.13182 1.01590 -1.06073 1.04063 -1.09483 3.11172 0.63252 2.69671 -1.43387 2.75246 -1.46653 0.68607 -1.40794 0.65626 2.80886 0.00000 0.00000 -0.00005 -0.00004 0.00001 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00006 -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 -0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 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 0.00001 -0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 -0.00008 -0.00015 -0.00009 0.00004 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00025 -0.00002 -0.00000 0.00014 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00000 0.00002 -0.00010 0.00000 0.00008 0.00016 0.00001 0.00004 -0.00002 -0.00005 0.00007 -0.00001 -0.00006 0.00014 0.00000 -0.00003 -0.00005 -0.00001 -0.00004 -0.00005 -0.00001 0.00004 0.00007 -0.00009 0.00004 0.00008 0.00010 -0.00015 -0.00014 0.00012 -0.00000 0.00004 0.00006 -0.00007 -0.00000 -0.00003 0.00001 -0.00015 -0.00007 0.00013 0.00008 -0.00003 0.00004 -0.00000 -0.00006 0.00007 -0.00007 -0.00002 0.00009 -0.00016 0.00002 0.00014 0.00209 0.00216 0.00219 -0.00183 -0.00181 -0.00188 -0.00014 0.00048 0.00055 0.00055 0.00237 0.00244 0.00244 0.00010 0.00061 -0.00180 -0.00129 0.00081 0.00023 -0.00193 -0.00251 0.00164 0.00189 0.00167 0.00450 0.00475 0.00454 0.00152 0.00138 0.00021 0.00077 0.00041 0.00037 0.00030 0.00038 0.00034 0.00027 0.00046 0.00042 0.00034 -0.00149 -0.00140 -0.00142 -0.00143 -0.00134 -0.00135 -0.00153 -0.00143 -0.00145 0.00011 0.00000 0.00002 -0.00004 -0.00014 -0.00013 0.00004 -0.00007 -0.00005 0.00083 0.00069 0.00077 0.00081 0.00067 0.00076 0.00084 0.00070 0.00079 0.00003 -0.00008 -0.00015 -0.00009 0.00004 0.00000 -0.00003 0.00003 0.00002 -0.00002 0.00025 -0.00002 -0.00000 0.00014 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00004 0.00002 -0.00001 -0.00002 0.00002 -0.00002 -0.00000 0.00002 -0.00010 -0.00000 0.00008 0.00016 0.00001 0.00004 -0.00002 -0.00005 0.00007 -0.00001 -0.00006 0.00014 0.00001 -0.00003 -0.00005 -0.00001 -0.00004 -0.00005 -0.00001 0.00004 0.00007 -0.00009 0.00004 0.00008 0.00010 -0.00015 -0.00014 0.00012 -0.00000 0.00004 0.00006 -0.00007 -0.00000 -0.00003 0.00001 -0.00015 -0.00007 0.00013 0.00008 -0.00003 0.00003 -0.00000 -0.00006 0.00007 -0.00007 -0.00002 0.00009 -0.00016 0.00002 0.00014 0.00209 0.00216 0.00219 -0.00183 -0.00181 -0.00188 -0.00014 0.00048 0.00055 0.00055 0.00237 0.00244 0.00244 0.00010 0.00061 -0.00180 -0.00129 0.00081 0.00023 -0.00193 -0.00251 0.00164 0.00189 0.00167 0.00450 0.00475 0.00454 0.00152 0.00138 0.00021 0.00077 0.00041 0.00037 0.00030 0.00038 0.00034 0.00027 0.00046 0.00042 0.00034 -0.00149 -0.00140 -0.00142 -0.00143 -0.00134 -0.00135 -0.00153 -0.00143 -0.00145 0.00011 0.00000 0.00002 -0.00004 -0.00014 -0.00013 0.00004 -0.00007 -0.00005 0.00083 0.00069 0.00077 0.00081 0.00067 0.00076 0.00084 0.00070 0.00079 2.73174 2.72993 2.37943 2.34996 2.77014 2.53994 1.90724 2.52216 2.75244 1.91460 2.51560 2.57690 2.90361 2.90278 2.88635 2.06704 2.87812 2.06281 2.07092 2.06630 2.07309 2.05939 2.06462 2.06382 2.07452 2.06872 2.05663 2.06765 1.90845 2.18651 2.03138 2.05604 2.17534 2.01162 2.09618 2.10853 2.09956 2.16268 2.02091 1.78221 2.00991 1.90524 1.96022 1.90646 1.89584 1.77355 1.97649 1.92418 1.96511 1.92460 1.89766 1.86412 1.90623 1.88836 1.96308 1.94580 1.89450 1.97428 1.89983 1.85558 1.92940 1.91843 1.88283 1.83902 1.88504 1.90964 1.99017 1.93916 1.89830 2.07910 1.98791 2.21608 1.94449 1.88295 1.94154 1.89275 1.90644 1.89427 -0.03706 -2.16436 2.05969 -0.37916 -2.51252 1.70697 -3.13273 -1.40807 0.74391 2.76804 1.58395 -2.54726 -0.52312 3.09864 -0.05636 0.10854 -3.04646 0.00315 -3.12310 -3.12790 0.02903 -1.09715 3.11039 1.03462 2.03342 -0.04222 -2.11800 -0.03721 3.11360 3.14064 -0.01561 -0.63386 -2.74585 1.40688 -2.76303 1.40816 -0.72228 1.38280 -0.72919 -2.85964 0.42875 2.51979 -1.63070 2.59162 -1.60053 0.53217 -1.58703 0.50401 2.63671 -1.10172 3.04590 0.96928 -3.13186 1.01576 -1.06085 1.04067 -1.09490 3.11167 0.63334 2.69740 -1.43310 2.75327 -1.46586 0.68683 -1.40710 0.65696 2.80965 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000065 0.000008 0.005290 0.001205 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.233867e-07 6-311+G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 406 A 392 A 392 616 406 54 54 946.9943621707 28 28 28 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 -0.0246622380 PCM SMD-Coulomb. Total charges None Matrix inversion n-Octanol 9.862900 2.043470 0.000000 7.602907 0.000000 6.835620 2.170684 0.000000 4.830370 4.066784 4.447634 0.000000 6.777689 2.611817 4.086650 2.309543 0.000000 5.559745 2.286410 2.181466 2.269658 2.414502 0.000000 6.630424 1.259215 1.243590 3.512086 2.849187 1.331068 0.000000 2.394294 5.405175 4.944402 2.497934 4.436896 3.299452 4.491445 0.000000 2.360848 6.251394 6.156631 3.106932 4.870253 4.396200 5.547021 1.536526 0.000000 1.445556 6.633743 5.761713 3.857878 5.901002 4.455173 5.578368 1.536013 2.389587 0.000000 3.697140 4.943416 4.678985 1.465872 3.694090 2.744548 4.070687 1.527387 2.586365 2.544383 0.000000 1.444659 7.271001 6.877550 4.521780 6.226728 5.436891 6.479710 2.371354 1.523048 2.358106 3.766098 0.000000 5.663742 2.735385 3.443163 1.344075 1.334653 1.363649 2.343250 3.279481 4.006903 4.671251 2.496222 5.307461 0.000000 7.283367 3.976952 5.541725 2.816764 1.456518 3.758946 4.305579 5.058118 5.126203 6.542877 4.275542 6.578910 2.472351 0.000000 2.894685 4.712518 4.152356 2.737181 4.195557 2.783853 3.786754 1.093847 2.158908 2.159336 2.143975 2.750649 3.057524 5.045684 0.000000 3.310816 5.840936 6.068199 3.062574 4.362337 4.295728 5.328280 2.208261 1.091594 3.359082 3.051938 2.188259 3.741842 4.522691 2.437372 0.000000 2.785326 6.882177 6.891358 3.252522 5.184001 4.970014 6.208777 2.174213 1.095881 2.795684 2.723148 2.162747 4.389320 5.199469 3.056224 1.777815 0.000000 2.079790 6.549161 5.346216 4.379843 6.247549 4.436146 5.399514 2.199890 3.306021 1.093432 3.085474 3.117761 4.959679 7.083567 2.370294 4.153933 3.850154 0.000000 2.069778 7.197531 6.350994 4.053462 6.271291 4.934130 6.135108 2.190183 2.930167 1.097050 2.625529 3.067880 5.041551 6.800060 3.039217 3.971568 2.933333 1.778265 0.000000 4.149488 4.759434 4.135924 2.090115 3.995827 2.503259 3.736364 2.165386 3.517153 2.783543 1.089773 4.492609 2.707642 4.806948 2.500110 4.018531 3.730518 2.963110 2.793641 0.000000 3.835123 5.890916 5.702349 2.059759 4.351245 3.747825 5.074709 2.159560 2.808828 2.795281 1.092557 3.980513 3.308093 4.640736 3.052218 3.418156 2.506826 3.525815 2.470417 1.764175 0.000000 2.062851 8.240524 7.949142 5.307155 7.011754 6.439326 7.503827 3.340065 2.206084 3.215625 4.603553 1.092136 6.183232 7.187113 3.817004 2.738467 2.436690 4.030426 3.704259 5.402387 4.625463 0.000000 2.084724 7.050880 6.625469 4.902161 6.305482 5.432438 6.304592 2.802954 2.174623 2.925377 4.294814 1.097777 5.441197 6.779359 2.745535 2.435577 3.062208 3.390041 3.842247 4.934080 4.730145 1.780207 0.000000 5.165918 4.707630 5.366968 1.009282 2.481893 3.189200 4.345405 3.023011 3.168076 4.374279 2.117167 4.681063 2.022438 2.415723 3.421831 2.992211 3.061624 5.063341 4.478654 2.926724 2.282870 5.299948 5.153274 0.000000 7.454161 1.867268 3.732060 3.198670 1.013177 2.592966 2.513643 5.132140 5.647147 6.566978 4.482239 6.911668 1.990401 2.151348 4.712659 5.094527 6.069998 6.787244 7.014330 4.635161 5.234356 7.743212 6.862118 3.482393 0.000000 6.798926 4.587703 6.024050 2.878960 2.117608 4.141857 4.815067 4.757328 4.515983 6.253639 4.231421 5.934171 2.839733 1.094732 4.802159 3.790434 4.566950 6.901050 6.561374 4.966631 4.542040 6.436511 6.134556 2.275506 2.861385 0.000000 8.296710 4.151569 6.000151 3.869324 2.068709 4.482493 4.762373 6.078955 6.115114 7.580991 5.334264 7.531994 3.324331 1.088321 5.975329 5.423282 6.220312 8.084324 7.873295 5.807751 5.723311 8.122848 7.654432 3.502913 2.304877 1.771221 0.000000 7.444777 4.611060 5.996554 2.830854 2.114971 4.113654 4.802633 5.231755 5.355631 6.618677 4.202186 6.866160 2.813900 1.094142 5.409235 4.924708 5.232795 7.207560 6.698373 4.694415 4.346860 7.436055 7.221839 2.294406 2.884419 1.784545 1.771518 0.000000 C7H14N4O3 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 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0971,-.7325,-.1934;3.4844,-.9324,-.728;2.44,-2.7284,-.0993;.28,1.0552,.7954;2.3507,1.3564,-.1822;1.4406,-.8292,.2918;2.49,-1.4894,-.1926;-1.7937,-.1885,.1689;-2.4811,.9339,-.624;-2.9927,-.9855,.7043;-.864,.2811,1.286;-3.681,.2034,-1.2123;1.4035,.5338,.2734;2.2665,2.8103,-.1574;-1.2221,-.8169,-.5202;-1.8408,1.374,-1.3909;-2.8146,1.7276,.0539;-2.7975,-2.0608,.7405;-3.2826,-.6495,1.7076;-.4942,-.5692,1.8587;-1.4069,.9364,1.9713;-4.5288,.8529,-1.4407;-3.4027,-.3465,-2.1208;.1525,2.0545,.7345;3.1658,.9012,-.5758;1.4377,3.1732,-.7737;3.196,3.2058,-.5623;2.146,3.1829,.8643; 1.0424408 0.3573056 0.2946930 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= 392 RedAO= T EigKep= 7.75D-06 NBF= 392 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392 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= 406 406 406 406 406 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -719.998191948278 -719.998191948 1 7.171562770467e+02 -3.576219620041e+03 1.192092981712e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324283234 LenY= 11324117957 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= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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. 8681 words used for storage of precomputed grid. Keep R1 ints in memory in canonical form, NReq=3000419595. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 77028 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 11324620800 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 2.10D-14 1.15D-09 XBig12= 1.43D+02 7.39D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 2.10D-14 1.15D-09 XBig12= 3.91D+01 1.99D+00. 84 vectors produced by pass 2 Test12= 2.10D-14 1.15D-09 XBig12= 4.72D-01 6.27D-02. 84 vectors produced by pass 3 Test12= 2.10D-14 1.15D-09 XBig12= 1.41D-03 4.80D-03. 84 vectors produced by pass 4 Test12= 2.10D-14 1.15D-09 XBig12= 3.00D-06 1.91D-04. 75 vectors produced by pass 5 Test12= 2.10D-14 1.15D-09 XBig12= 5.23D-09 6.81D-06. 20 vectors produced by pass 6 Test12= 2.10D-14 1.15D-09 XBig12= 5.94D-12 2.15D-07. 3 vectors produced by pass 7 Test12= 2.10D-14 1.15D-09 XBig12= 7.72D-15 1.38D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 518 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 175.69 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 188.127 -8.905 199.985 -18.681 -1.423 138.956 196.630 -7.644 219.033 -25.813 -2.024 151.659 (Enter /usr/local/gaussian/gaussian16/g16/l716.exe) PT9042.800S Thu Sep 5 00:37:09 2024 -19.14786 -19.14235 -19.12283 -14.56761 -14.36020 -14.35946 -14.34665 -10.31625 -10.21215 -10.21161 -10.21087 -10.21070 -10.17724 -10.16734 -1.23141 -1.04360 -1.03099 -1.02577 -0.93864 -0.93055 -0.80528 -0.75396 -0.74250 -0.69929 -0.69014 -0.61163 -0.59448 -0.57909 -0.57066 -0.55146 -0.54446 -0.51339 -0.50755 -0.49330 -0.49229 -0.46977 -0.46032 -0.44284 -0.43305 -0.41384 -0.40989 -0.40444 -0.38447 -0.35570 -0.35390 -0.34636 -0.33078 -0.32532 -0.32047 -0.31567 -0.27862 -0.27421 -0.26884 -0.25731 -0.07370 0.00125 0.01579 0.01723 0.02335 0.03226 0.03452 0.04033 0.04553 0.04649 0.05430 0.06025 0.06629 0.06753 0.07514 0.08381 0.09443 0.09694 0.10015 0.10479 0.10728 0.11042 0.11783 0.12052 0.13268 0.13584 0.14082 0.14324 0.14545 0.15256 0.15569 0.15934 0.16076 0.16990 0.17321 0.17934 0.18259 0.18419 0.19381 0.20140 0.20258 0.20751 0.21654 0.22029 0.22164 0.22520 0.22882 0.23140 0.23812 0.25029 0.25100 0.25385 0.25776 0.26100 0.26442 0.26991 0.27097 0.27482 0.28119 0.28367 0.28779 0.29300 0.29399 0.29882 0.30114 0.30716 0.30782 0.31526 0.32101 0.32360 0.32527 0.33120 0.34490 0.34661 0.35781 0.36069 0.37381 0.38072 0.38501 0.39526 0.39894 0.40756 0.43321 0.44232 0.45332 0.47125 0.47976 0.49426 0.50153 0.50362 0.51725 0.52745 0.53249 0.55417 0.56160 0.57392 0.58634 0.59697 0.60410 0.62398 0.62950 0.63914 0.64748 0.65278 0.66649 0.67245 0.67894 0.68583 0.68898 0.69347 0.70760 0.71286 0.71945 0.73575 0.73907 0.74036 0.74878 0.76840 0.77462 0.78230 0.80587 0.81523 0.84948 0.85849 0.86568 0.88230 0.89174 0.90315 0.91965 0.92772 0.93871 0.96209 0.99248 1.00247 1.01872 1.02441 1.04620 1.05405 1.06057 1.07454 1.08743 1.10864 1.12005 1.12310 1.15671 1.15876 1.16814 1.18054 1.18873 1.19676 1.20546 1.21776 1.22411 1.23925 1.26895 1.28422 1.28837 1.32071 1.35225 1.35784 1.39120 1.43379 1.44292 1.44919 1.45919 1.47007 1.49004 1.52348 1.53569 1.54495 1.55949 1.57068 1.58203 1.58881 1.59177 1.60879 1.60999 1.62413 1.62846 1.63652 1.64241 1.66336 1.66879 1.67724 1.70391 1.71089 1.71421 1.71973 1.72526 1.73608 1.74655 1.76282 1.76686 1.77744 1.80164 1.80361 1.82003 1.83106 1.84744 1.86241 1.89751 1.91307 1.91905 1.93733 1.98652 2.00034 2.02037 2.02983 2.05550 2.08095 2.09076 2.11573 2.13236 2.14772 2.14932 2.17755 2.19001 2.20589 2.21897 2.22781 2.25117 2.26993 2.28969 2.30622 2.32458 2.33749 2.36035 2.36523 2.37881 2.41626 2.45647 2.47854 2.48658 2.49827 2.51037 2.51850 2.53195 2.53738 2.54177 2.56005 2.60439 2.61901 2.62421 2.64495 2.66857 2.67530 2.68327 2.69832 2.71080 2.72481 2.73356 2.74363 2.76233 2.77950 2.79983 2.81445 2.82273 2.83542 2.85029 2.85897 2.86475 2.89107 2.90128 2.90276 2.92731 2.93888 2.94764 2.96856 2.98877 3.00990 3.02372 3.06435 3.09474 3.12819 3.14288 3.16196 3.19102 3.20863 3.29137 3.31563 3.32210 3.32767 3.37960 3.44974 3.46680 3.52782 3.57016 3.59968 3.69679 3.70641 3.74090 3.74844 3.76930 3.78904 3.79788 3.84138 3.85772 3.88114 3.92830 3.94562 3.96095 4.00414 4.05783 4.10941 4.13571 4.20110 4.26180 4.38467 4.43013 4.48744 4.75547 4.84154 4.85452 4.98233 5.03224 5.05013 5.08558 5.17930 5.18314 5.24527 5.37877 5.61515 5.87458 6.18960 23.82019 23.83789 23.85389 23.89313 23.89348 23.92593 23.93036 35.32462 35.50527 35.65100 35.69006 49.88900 49.94695 49.97830 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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H -0.299893 -0.171003 -0.185820 -0.253195 -0.407863 0.025662 -0.313212 0.396521 -0.301873 -0.422118 -0.474707 -0.305068 0.191724 -0.326075 0.189221 0.178048 0.166052 0.174779 0.155606 0.205343 0.187521 0.169551 0.157607 0.330547 0.361556 0.189566 0.190679 0.190844 -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 O O O N N N N C C C C C C C -0.299893 -0.171003 -0.185820 0.077352 -0.046307 0.025662 -0.313212 0.585742 0.042227 -0.091734 -0.081843 0.022090 0.191724 0.245015 0.00000 -8.84686472e-01 4.93033592e+00 5.12790714e-01 1.88126791e+02 -8.90538195e+00 1.99985394e+02 -1.86806866e+01 -1.42270686e+00 1.38955829e+02 -14.2941 -0.0011 -0.0010 -0.0006 8.0266 13.1851 26.2429 40.9314 43.2895 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5492 40.6540 43.2671 52.3677 71.8987 115.8555 168.5690 183.0775 209.6632 216.9321 223.4334 266.5758 310.4151 413.2643 433.1622 446.6790 450.6464 563.8148 584.3763 609.0506 674.4227 696.7232 723.6573 780.4949 783.0806 827.8925 872.3979 881.4768 898.7935 938.0965 966.8680 983.3821 1032.1800 1058.2686 1064.4504 1096.2185 1126.8802 1150.1635 1159.7429 1167.2669 1188.7419 1201.2519 1231.8822 1247.0276 1271.9871 1290.9928 1315.7211 1327.2488 1352.0850 1369.1010 1371.1133 1389.4738 1407.9132 1415.0283 1429.3555 1477.8651 1480.3135 1482.6638 1486.3936 1509.4132 1515.0797 1518.6946 1583.1489 1634.2179 2998.3969 3005.1820 3025.0878 3027.0676 3047.0858 3064.3601 3070.1527 3081.9966 3084.5903 3098.4476 3120.9970 3148.0750 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6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.99491 15.99491 15.99491 14.00307 14.00307 14.00307 14.00307 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 12.00000 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 1.00783 202.10659 1731.26498 5050.97305 6124.14091 0.99973 0.02332 0.00186 -0.0233 0.99963 -0.01375 -0.00218 0.01371 0.9999 asymmetric 1 0.05003 0.01715 0.01414 1.04244 0.35731 0.29469 608484.5 36.76 58.49 62.25 75.35 103.45 166.69 242.53 263.41 301.66 312.12 321.47 383.54 446.62 594.60 623.22 642.67 648.38 811.20 840.79 876.29 970.34 1002.43 1041.18 1122.96 1126.68 1191.15 1255.19 1268.25 1293.16 1349.71 1391.11 1414.87 1485.08 1522.61 1531.51 1577.21 1621.33 1654.83 1668.61 1679.44 1710.33 1728.33 1772.40 1794.19 1830.11 1857.45 1893.03 1909.62 1945.35 1969.83 1972.73 1999.14 2025.67 2035.91 2056.52 2126.32 2129.84 2133.22 2138.59 2171.71 2179.86 2185.06 2277.80 2351.28 4314.02 4323.79 4352.43 4355.28 4384.08 4408.93 4417.26 4434.31 4438.04 4457.97 4490.42 4529.38 5080.95 5207.47 0.231760 0.246073 0.247017 0.187893 -719.766432 -719.752119 -719.751175 -719.810299 154.413 51.402 124.438 0.000 0.000 0.000 0.889 2.981 41.815 0.889 2.981 32.349 152.636 45.440 50.274 1 0.593 1.985 6.148 2 0.594 1.981 5.227 3 0.595 1.980 5.104 4 0.596 1.977 4.726 5 0.598 1.967 4.101 6 0.608 1.936 3.168 7 0.625 1.881 2.451 8 0.631 1.863 2.297 9 0.642 1.826 2.047 10 0.646 1.815 1.985 11 0.649 1.805 1.931 12 0.672 1.734 1.618 13 0.699 1.654 1.360 14 0.777 1.441 0.915 15 0.794 1.398 0.848 16 0.806 1.368 0.806 17 0.809 1.359 0.794 18 0.920 1.110 0.516 19 0.941 1.065 0.477 20 0.968 1.013 0.434 0.376256e-86 -86.424517 -198.999805 0.150441e+21 20.177367 46.460104 0.508516e+06 5.706305 13.139253 0.100000e+01 0.000000 0.000000 0.112934e+09 8.052825 18.542314 0.261962e+07 6.418237 14.778538 Optimization CONF16 octanol ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2486 12.5317 1.3034 12.7984 -112.2652 -86.1827 -80.6781 17.9612 2.0291 -1.7266 -19.2232 6.8593 12.3639 17.9612 2.0291 -1.7266 51.4117 77.8263 -0.2878 -12.2268 99.4069 7.6191 -9.4087 1.7402 3.7274 -5.3598 -3990.5211 -1113.4547 -346.5009 61.3010 54.7315 167.6956 -0.1731 -2.9027 4.6058 -797.0414 -594.3905 -234.2705 -54.9022 -6.5306 2.7328 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -719.9981919 4.726E-9 1.819E-5 0.2317595 0.2460728 -719.7521191 -719.751175 -719.8102994 -19.6101526,10.5720157,9.0381369,-6.6301111,-2.5641719,-0.2955572 C01 [X(C7H14N4O3)] -2.0981551 -4.2977204 -1.5751765 -0.8996533 0.0175033 0.2790553 0.0898035 -0.9730396 0.3241524 0.2850299 0.294412 -0.9668526 -1.4568479 0.2944027 -0.4222202 0.6376776 -1.119813 0.1936654 -0.4408197 0.0724933 -0.5126952 -0.8270412 -0.4777495 -0.2090532 -0.6622704 -2.1296748 -0.3951687 -0.2500069 -0.3501477 -0.5154242 -1.7556098 0.2669294 -0.2652599 -0.1745235 -0.6079842 -0.1786001 -0.6081525 0.0236747 -0.7887336 -1.0019875 0.4644806 -0.0856218 0.2434851 -1.5708002 -0.0803426 -0.167767 0.0379433 -0.5171524 -1.9272526 -0.9891369 -0.6972848 -1.0463153 -1.4619808 -0.5078778 -0.698258 -0.4987133 -0.6639483 2.9873101 0.8481051 1.1741444 0.2863967 2.9341686 0.3040301 1.1977845 0.5476391 0.782127 0.0101297 0.0783482 0.0207508 0.224388 -0.0165312 0.0321478 0.0106961 0.0143332 0.0223653 0.0095265 0.0990722 0.1429483 0.0382465 -0.0013708 0.0306224 0.1862922 -0.0167487 0.0608083 0.6533858 0.1514591 -0.2615468 0.0681146 0.4100256 -0.0270832 -0.1855838 -0.1129908 0.7339372 0.7166275 -0.2515365 -0.0046743 -0.5376625 0.4821904 -0.0157897 0.1258005 0.0075425 0.4077833 0.4094899 -0.0627776 0.1147339 -0.0325727 0.7608148 -0.2931512 0.0164934 -0.2355869 0.6615715 2.4279372 -0.3860689 0.5760258 0.7779958 2.3438966 0.5190848 0.8429037 0.0610574 0.7721185 0.1981882 0.1450895 -0.0157495 0.0751849 0.6653996 0.0931682 -0.0412548 0.1210106 0.2958476 -0.0500538 -0.0303691 -0.0838306 -0.0370248 0.0176946 -0.025625 -0.0926787 -0.0268657 -0.0708678 0.0364546 0.0912327 -0.0663045 0.0699365 -0.0687934 0.0735202 -0.0652662 0.1073254 0.0226949 -0.0095345 -0.0666676 -0.0688346 -0.0596713 0.0014142 -0.0735923 -0.0831414 -0.1254721 -0.1068018 -0.0129316 -0.0964909 0.0233085 -0.0884226 -0.1754808 0.021581 -0.0006558 -0.0551139 0.025508 -0.0161637 0.0006163 -0.074859 -0.0244238 0.0469765 -0.019873 -0.0527837 0.0613459 -0.2420063 -0.0131375 -0.0443575 0.0865848 0.0356265 -0.0376183 0.0678848 0.0648392 0.0415258 0.0453282 -0.0851162 0.0079646 -0.1235327 0.0038272 0.0352974 -0.0857836 -0.0819152 -0.0445236 -0.0241182 -0.1691002 -0.1016154 0.0886286 -0.0729018 -0.0001153 0.0417878 0.0234415 0.0366388 0.0355043 0.0084787 0.0031431 -0.1376038 -0.0245489 -0.0196091 -0.0515736 -0.0558808 0.0048748 -0.237156 0.2380797 0.0360985 -0.0374048 0.130474 0.2679395 0.0533019 -0.0050613 0.047722 0.3684444 0.4631783 0.0782111 0.0472309 0.0722178 0.3197467 0.0154423 0.0511304 0.0387766 0.379192 -0.0302428 -0.117509 0.0861047 -0.0147906 -0.0475458 -0.0299098 0.1133048 -0.0013286 0.0196524 -0.0104098 0.1029276 -0.04031 0.0313415 -0.0143034 -0.0102208 -0.0490919 0.0161216 0.1207732 0.1062962 -0.0613049 -0.0454255 -0.0095881 -0.0409037 0.0242025 -0.0393983 -0.0669458 -0.1078998 194.2758418|6.1170961|194.451254|18.0021324|8.3537999|138.3409191 -0.000005177 -0.000009122 0.000000324 -0.000038511 0.000041079 -0.000012635 -0.000018135 -0.000031541 0.000000680 -0.000010802 -0.000011967 0.000016467 0.000001938 -0.000000395 0.000020388 -0.000067331 -0.000010329 -0.000029876 0.000109920 0.000017113 0.000037036 -0.000001565 -0.000006062 0.000001221 0.000008536 -0.000008333 -0.000000154 -0.000003637 0.000002257 0.000004592 -0.000001694 0.000009828 -0.000003152 -0.000005703 -0.000005893 0.000009054 0.000011712 0.000019352 -0.000000379 0.000007672 -0.000002416 -0.000016617 -0.000001518 -0.000001526 0.000000970 0.000000879 -0.000003352 -0.000000900 -0.000001114 -0.000001080 -0.000000073 -0.000004227 -0.000004396 0.000006559 -0.000004616 -0.000003476 0.000005743 -0.000002952 0.000002743 0.000000163 -0.000001478 -0.000002373 0.000004281 0.000001919 -0.000009229 0.000001778 0.000001483 -0.000007734 0.000001179 0.000003577 0.000008141 -0.000013877 0.000007068 0.000004687 -0.000022318 0.000005363 0.000001666 -0.000007190 0.000001592 0.000005180 0.000003422 0.000006800 0.000007177 -0.000006685 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9007,1.5401,.7987;3.5064,-.1678,.65;2.9203,1.9205,.5636;-.1404,-.9075,-.9907;1.8221,-1.9175,-.3109;1.468,.4666,-.1685;2.6641,.7212,.357;-1.8181,.5851,.1034;-2.7356,-.5092,.6704;-2.7988,1.7471,-.1138;-1.0722,.209,-1.1753;-3.6961,.3079,1.5245;1.0942,-.81,-.4685;1.3787,-3.2577,-.6698;-1.0856,.8694,.8644;-2.1994,-1.2644,1.2482;-3.2784,-1.007,-.1411;-2.344,2.7211,.0863;-3.1967,1.7512,-1.1362;-.5223,1.066,-1.5635;-1.7835,-.1082,-1.9415;-4.6705,-.1629,1.672;-3.2596,.5312,2.5067;-.5101,-1.8321,-1.1554;2.7375,-1.7782,.1005;.507,-3.5612,-.0813;2.1939,-3.9472,-.4587;1.1352,-3.3227,-1.7345; Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14N4O3)] 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 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9007,1.5401,.7987;3.5064,-.1678,.65;2.9203,1.9205,.5636;-.1404,-.9075,-.9907;1.8221,-1.9175,-.3109;1.468,.4666,-.1685;2.6641,.7212,.357;-1.8181,.5851,.1034;-2.7356,-.5092,.6704;-2.7988,1.7471,-.1138;-1.0722,.209,-1.1753;-3.6961,.3079,1.5245;1.0942,-.81,-.4685;1.3787,-3.2577,-.6698;-1.0856,.8694,.8644;-2.1994,-1.2644,1.2482;-3.2784,-1.007,-.1411;-2.344,2.7211,.0863;-3.1967,1.7512,-1.1362;-.5223,1.066,-1.5635;-1.7835,-.1082,-1.9415;-4.6705,-.1629,1.672;-3.2596,.5312,2.5067;-.5101,-1.8321,-1.1554;2.7375,-1.7782,.1005;.507,-3.5612,-.0813;2.1939,-3.9472,-.4587;1.1352,-3.3227,-1.7345; oldchk=opt-b3lyp-pople.chk #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 CONF16 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 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 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 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 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 406 A 392 A 392 616 406 54 54 946.9943621707 28 28 28 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 -0.0246622380 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.602907 0.000000 6.835620 2.170684 0.000000 4.830370 4.066784 4.447634 0.000000 6.777689 2.611817 4.086650 2.309543 0.000000 5.559745 2.286410 2.181466 2.269658 2.414502 0.000000 6.630424 1.259215 1.243590 3.512086 2.849187 1.331068 0.000000 2.394294 5.405175 4.944402 2.497934 4.436896 3.299452 4.491445 0.000000 2.360848 6.251394 6.156631 3.106932 4.870253 4.396200 5.547021 1.536526 0.000000 1.445556 6.633743 5.761713 3.857878 5.901002 4.455173 5.578368 1.536013 2.389587 0.000000 3.697140 4.943416 4.678985 1.465872 3.694090 2.744548 4.070687 1.527387 2.586365 2.544383 0.000000 1.444659 7.271001 6.877550 4.521780 6.226728 5.436891 6.479710 2.371354 1.523048 2.358106 3.766098 0.000000 5.663742 2.735385 3.443163 1.344075 1.334653 1.363649 2.343250 3.279481 4.006903 4.671251 2.496222 5.307461 0.000000 7.283367 3.976952 5.541725 2.816764 1.456518 3.758946 4.305579 5.058118 5.126203 6.542877 4.275542 6.578910 2.472351 0.000000 2.894685 4.712518 4.152356 2.737181 4.195557 2.783853 3.786754 1.093847 2.158908 2.159336 2.143975 2.750649 3.057524 5.045684 0.000000 3.310816 5.840936 6.068199 3.062574 4.362337 4.295728 5.328280 2.208261 1.091594 3.359082 3.051938 2.188259 3.741842 4.522691 2.437372 0.000000 2.785326 6.882177 6.891358 3.252522 5.184001 4.970014 6.208777 2.174213 1.095881 2.795684 2.723148 2.162747 4.389320 5.199469 3.056224 1.777815 0.000000 2.079790 6.549161 5.346216 4.379843 6.247549 4.436146 5.399514 2.199890 3.306021 1.093432 3.085474 3.117761 4.959679 7.083567 2.370294 4.153933 3.850154 0.000000 2.069778 7.197531 6.350994 4.053462 6.271291 4.934130 6.135108 2.190183 2.930167 1.097050 2.625529 3.067880 5.041551 6.800060 3.039217 3.971568 2.933333 1.778265 0.000000 4.149488 4.759434 4.135924 2.090115 3.995827 2.503259 3.736364 2.165386 3.517153 2.783543 1.089773 4.492609 2.707642 4.806948 2.500110 4.018531 3.730518 2.963110 2.793641 0.000000 3.835123 5.890916 5.702349 2.059759 4.351245 3.747825 5.074709 2.159560 2.808828 2.795281 1.092557 3.980513 3.308093 4.640736 3.052218 3.418156 2.506826 3.525815 2.470417 1.764175 0.000000 2.062851 8.240524 7.949142 5.307155 7.011754 6.439326 7.503827 3.340065 2.206084 3.215625 4.603553 1.092136 6.183232 7.187113 3.817004 2.738467 2.436690 4.030426 3.704259 5.402387 4.625463 0.000000 2.084724 7.050880 6.625469 4.902161 6.305482 5.432438 6.304592 2.802954 2.174623 2.925377 4.294814 1.097777 5.441197 6.779359 2.745535 2.435577 3.062208 3.390041 3.842247 4.934080 4.730145 1.780207 0.000000 5.165918 4.707630 5.366968 1.009282 2.481893 3.189200 4.345405 3.023011 3.168076 4.374279 2.117167 4.681063 2.022438 2.415723 3.421831 2.992211 3.061624 5.063341 4.478654 2.926724 2.282870 5.299948 5.153274 0.000000 7.454161 1.867268 3.732060 3.198670 1.013177 2.592966 2.513643 5.132140 5.647147 6.566978 4.482239 6.911668 1.990401 2.151348 4.712659 5.094527 6.069998 6.787244 7.014330 4.635161 5.234356 7.743212 6.862118 3.482393 0.000000 6.798926 4.587703 6.024050 2.878960 2.117608 4.141857 4.815067 4.757328 4.515983 6.253639 4.231421 5.934171 2.839733 1.094732 4.802159 3.790434 4.566950 6.901050 6.561374 4.966631 4.542040 6.436511 6.134556 2.275506 2.861385 0.000000 8.296710 4.151569 6.000151 3.869324 2.068709 4.482493 4.762373 6.078955 6.115114 7.580991 5.334264 7.531994 3.324331 1.088321 5.975329 5.423282 6.220312 8.084324 7.873295 5.807751 5.723311 8.122848 7.654432 3.502913 2.304877 1.771221 0.000000 7.444777 4.611060 5.996554 2.830854 2.114971 4.113654 4.802633 5.231755 5.355631 6.618677 4.202186 6.866160 2.813900 1.094142 5.409235 4.924708 5.232795 7.207560 6.698373 4.694415 4.346860 7.436055 7.221839 2.294406 2.884419 1.784545 1.771518 0.000000 C7H14N4O3 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 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0971,-.7325,-.1934;3.4844,-.9324,-.728;2.44,-2.7284,-.0993;.28,1.0552,.7954;2.3507,1.3564,-.1822;1.4406,-.8292,.2918;2.49,-1.4894,-.1926;-1.7937,-.1885,.1689;-2.4811,.9339,-.624;-2.9927,-.9855,.7043;-.864,.2811,1.286;-3.681,.2034,-1.2123;1.4035,.5338,.2734;2.2665,2.8103,-.1574;-1.2221,-.8169,-.5202;-1.8408,1.374,-1.3909;-2.8146,1.7276,.0539;-2.7975,-2.0608,.7405;-3.2826,-.6495,1.7076;-.4942,-.5692,1.8587;-1.4069,.9364,1.9713;-4.5288,.8529,-1.4407;-3.4027,-.3465,-2.1208;.1525,2.0545,.7345;3.1658,.9012,-.5758;1.4377,3.1732,-.7737;3.196,3.2058,-.5623;2.146,3.1829,.8643; 1.0424408 0.3573056 0.2946930 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= 392 RedAO= T EigKep= 7.75D-06 NBF= 392 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392 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= 406 406 406 406 406 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -719.998191948294 -719.998191948 1 7.171562839058e+02 -3.576219630912e+03 1.192092985724e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324283234 LenY= 11324117957 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. PT167.700S Thu Sep 5 00:37:38 2024 -19.14786 -19.14235 -19.12283 -14.56761 -14.36020 -14.35946 -14.34664 -10.31625 -10.21215 -10.21161 -10.21087 -10.21070 -10.17724 -10.16734 -1.23141 -1.04360 -1.03099 -1.02577 -0.93864 -0.93055 -0.80528 -0.75396 -0.74250 -0.69929 -0.69014 -0.61163 -0.59448 -0.57909 -0.57066 -0.55146 -0.54446 -0.51339 -0.50755 -0.49330 -0.49229 -0.46977 -0.46032 -0.44284 -0.43305 -0.41384 -0.40989 -0.40444 -0.38447 -0.35570 -0.35390 -0.34636 -0.33078 -0.32532 -0.32047 -0.31567 -0.27862 -0.27421 -0.26884 -0.25731 -0.07370 0.00125 0.01579 0.01723 0.02335 0.03226 0.03452 0.04033 0.04553 0.04649 0.05430 0.06025 0.06629 0.06753 0.07514 0.08381 0.09443 0.09694 0.10015 0.10479 0.10728 0.11042 0.11783 0.12052 0.13268 0.13584 0.14082 0.14324 0.14545 0.15256 0.15569 0.15934 0.16076 0.16990 0.17321 0.17934 0.18259 0.18419 0.19381 0.20140 0.20258 0.20751 0.21654 0.22029 0.22164 0.22520 0.22882 0.23140 0.23812 0.25029 0.25100 0.25385 0.25776 0.26100 0.26442 0.26991 0.27097 0.27482 0.28119 0.28367 0.28779 0.29300 0.29399 0.29882 0.30114 0.30716 0.30782 0.31526 0.32101 0.32360 0.32527 0.33120 0.34490 0.34661 0.35781 0.36069 0.37381 0.38072 0.38501 0.39526 0.39894 0.40756 0.43321 0.44232 0.45332 0.47125 0.47976 0.49426 0.50153 0.50362 0.51725 0.52745 0.53249 0.55418 0.56160 0.57392 0.58634 0.59697 0.60410 0.62398 0.62950 0.63914 0.64748 0.65278 0.66649 0.67245 0.67894 0.68583 0.68898 0.69347 0.70760 0.71286 0.71945 0.73575 0.73907 0.74036 0.74878 0.76840 0.77462 0.78230 0.80587 0.81523 0.84948 0.85849 0.86568 0.88230 0.89174 0.90315 0.91965 0.92772 0.93871 0.96209 0.99248 1.00247 1.01872 1.02441 1.04620 1.05405 1.06057 1.07454 1.08743 1.10864 1.12005 1.12310 1.15671 1.15876 1.16814 1.18054 1.18873 1.19676 1.20546 1.21776 1.22411 1.23925 1.26895 1.28422 1.28837 1.32071 1.35225 1.35784 1.39120 1.43379 1.44292 1.44919 1.45919 1.47007 1.49004 1.52348 1.53569 1.54495 1.55949 1.57068 1.58203 1.58881 1.59177 1.60879 1.60999 1.62413 1.62846 1.63652 1.64241 1.66336 1.66879 1.67724 1.70391 1.71089 1.71421 1.71973 1.72526 1.73608 1.74655 1.76282 1.76686 1.77744 1.80164 1.80361 1.82003 1.83106 1.84744 1.86241 1.89751 1.91307 1.91905 1.93733 1.98652 2.00034 2.02037 2.02983 2.05550 2.08095 2.09076 2.11573 2.13236 2.14772 2.14932 2.17755 2.19001 2.20589 2.21897 2.22781 2.25117 2.26993 2.28969 2.30622 2.32458 2.33749 2.36035 2.36523 2.37881 2.41626 2.45647 2.47854 2.48658 2.49827 2.51037 2.51850 2.53195 2.53738 2.54177 2.56005 2.60439 2.61901 2.62421 2.64495 2.66857 2.67530 2.68327 2.69832 2.71080 2.72481 2.73356 2.74363 2.76233 2.77950 2.79983 2.81445 2.82273 2.83542 2.85029 2.85897 2.86475 2.89107 2.90128 2.90276 2.92731 2.93888 2.94764 2.96856 2.98877 3.00990 3.02372 3.06435 3.09474 3.12819 3.14288 3.16196 3.19102 3.20863 3.29137 3.31563 3.32210 3.32767 3.37960 3.44974 3.46680 3.52782 3.57016 3.59968 3.69679 3.70641 3.74090 3.74844 3.76930 3.78904 3.79788 3.84138 3.85772 3.88114 3.92830 3.94562 3.96095 4.00414 4.05783 4.10941 4.13571 4.20110 4.26180 4.38467 4.43013 4.48744 4.75547 4.84154 4.85452 4.98233 5.03224 5.05013 5.08558 5.17930 5.18314 5.24527 5.37877 5.61515 5.87458 6.18960 23.82019 23.83789 23.85389 23.89313 23.89348 23.92593 23.93036 35.32462 35.50527 35.65100 35.69006 49.88900 49.94695 49.97830 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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H -0.299893 -0.171005 -0.185821 -0.253195 -0.407864 0.025664 -0.313212 0.396521 -0.301873 -0.422118 -0.474706 -0.305068 0.191724 -0.326075 0.189221 0.178048 0.166052 0.174779 0.155606 0.205343 0.187520 0.169551 0.157607 0.330547 0.361556 0.189566 0.190679 0.190844 -0.00000 -2.2487 12.5317 1.3034 12.7984 -112.2653 -86.1827 -80.6781 17.9612 2.0292 -1.7267 -19.2232 6.8593 12.3639 17.9612 2.0292 -1.7267 51.4114 77.8264 -0.2878 -12.2269 99.4070 7.6191 -9.4087 1.7402 3.7274 -5.3599 -3990.5224 -1113.4550 -346.5009 61.3013 54.7318 167.6958 -0.1731 -2.9027 4.6058 -797.0417 -594.3905 -234.2705 -54.9022 -6.5305 2.7328 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-05T00:00:00.000 0 Wavefunction CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-719.9981919 RMSD=9.849e-09 Dipole=-2.098163,-4.2977201,-1.5751806 Quadrupole=-19.610206,10.5720328,9.0381731,-6.6301065,-2.5641915,-0.2955626 PG=C01 [X(C7H14N4O3)] 0 -3.9006921813 1.5401004855 0.7987208019 0 3.5064116053 -0.1677939935 0.6500222722 0 2.9202852467 1.9204722276 0.5636004162 0 -0.1404349296 -0.907513927 -0.9907275755 0 1.8221406615 -1.9175069131 -0.3108745475 0 1.467999524 0.4666377085 -0.1685381419 0 2.6641262736 0.7212116122 0.3570244427 0 -1.8180885707 0.5851145546 0.1034437612 0 -2.7356184104 -0.5092282214 0.670422764 0 -2.7988415726 1.7471225475 -0.1138020943 0 -1.0722081886 0.2089654805 -1.1752609473 0 -3.6961208421 0.307862389 1.5245156876 0 1.0942086442 -0.8100062122 -0.4685358403 0 1.3787388861 -3.257672992 -0.6697524621 0 -1.0855537745 0.8693702779 0.8644247055 0 -2.1993970499 -1.2643755789 1.2481745261 0 -3.2784452405 -1.0069806977 -0.1410805147 0 -2.3440432531 2.7211376896 0.086314726 0 -3.1966803154 1.7512008325 -1.1361653018 0 -0.5222943093 1.0659956474 -1.5634601756 0 -1.7835142762 -0.1081929933 -1.941507957 0 -4.6704962476 -0.1628930331 1.6719738991 0 -3.2596101976 0.53119892 2.506704244 0 -0.5100825879 -1.8321169661 -1.1554090044 0 2.7375068613 -1.7782314379 0.1005063342 0 0.5069536193 -3.5612352291 -0.0812973324 0 2.1939169981 -3.947157537 -0.4587126571 0 1.1352354623 -3.3227261181 -1.7344691567 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14N4O3)] 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 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9007,1.5401,.7987;3.5064,-.1678,.65;2.9203,1.9205,.5636;-.1404,-.9075,-.9907;1.8221,-1.9175,-.3109;1.468,.4666,-.1685;2.6641,.7212,.357;-1.8181,.5851,.1034;-2.7356,-.5092,.6704;-2.7988,1.7471,-.1138;-1.0722,.209,-1.1753;-3.6961,.3079,1.5245;1.0942,-.81,-.4685;1.3787,-3.2577,-.6698;-1.0856,.8694,.8644;-2.1994,-1.2644,1.2482;-3.2784,-1.007,-.1411;-2.344,2.7211,.0863;-3.1967,1.7512,-1.1362;-.5223,1.066,-1.5635;-1.7835,-.1082,-1.9415;-4.6705,-.1629,1.672;-3.2596,.5312,2.5067;-.5101,-1.8321,-1.1554;2.7375,-1.7782,.1005;.507,-3.5612,-.0813;2.1939,-3.9472,-.4587;1.1352,-3.3227,-1.7345; oldchk=opt-b3lyp-pople.chk #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 CONF16 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 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 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 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 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 406 A 392 A 392 616 406 54 54 946.9943621707 28 28 28 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 -0.0246622380 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.602907 0.000000 6.835620 2.170684 0.000000 4.830370 4.066784 4.447634 0.000000 6.777689 2.611817 4.086650 2.309543 0.000000 5.559745 2.286410 2.181466 2.269658 2.414502 0.000000 6.630424 1.259215 1.243590 3.512086 2.849187 1.331068 0.000000 2.394294 5.405175 4.944402 2.497934 4.436896 3.299452 4.491445 0.000000 2.360848 6.251394 6.156631 3.106932 4.870253 4.396200 5.547021 1.536526 0.000000 1.445556 6.633743 5.761713 3.857878 5.901002 4.455173 5.578368 1.536013 2.389587 0.000000 3.697140 4.943416 4.678985 1.465872 3.694090 2.744548 4.070687 1.527387 2.586365 2.544383 0.000000 1.444659 7.271001 6.877550 4.521780 6.226728 5.436891 6.479710 2.371354 1.523048 2.358106 3.766098 0.000000 5.663742 2.735385 3.443163 1.344075 1.334653 1.363649 2.343250 3.279481 4.006903 4.671251 2.496222 5.307461 0.000000 7.283367 3.976952 5.541725 2.816764 1.456518 3.758946 4.305579 5.058118 5.126203 6.542877 4.275542 6.578910 2.472351 0.000000 2.894685 4.712518 4.152356 2.737181 4.195557 2.783853 3.786754 1.093847 2.158908 2.159336 2.143975 2.750649 3.057524 5.045684 0.000000 3.310816 5.840936 6.068199 3.062574 4.362337 4.295728 5.328280 2.208261 1.091594 3.359082 3.051938 2.188259 3.741842 4.522691 2.437372 0.000000 2.785326 6.882177 6.891358 3.252522 5.184001 4.970014 6.208777 2.174213 1.095881 2.795684 2.723148 2.162747 4.389320 5.199469 3.056224 1.777815 0.000000 2.079790 6.549161 5.346216 4.379843 6.247549 4.436146 5.399514 2.199890 3.306021 1.093432 3.085474 3.117761 4.959679 7.083567 2.370294 4.153933 3.850154 0.000000 2.069778 7.197531 6.350994 4.053462 6.271291 4.934130 6.135108 2.190183 2.930167 1.097050 2.625529 3.067880 5.041551 6.800060 3.039217 3.971568 2.933333 1.778265 0.000000 4.149488 4.759434 4.135924 2.090115 3.995827 2.503259 3.736364 2.165386 3.517153 2.783543 1.089773 4.492609 2.707642 4.806948 2.500110 4.018531 3.730518 2.963110 2.793641 0.000000 3.835123 5.890916 5.702349 2.059759 4.351245 3.747825 5.074709 2.159560 2.808828 2.795281 1.092557 3.980513 3.308093 4.640736 3.052218 3.418156 2.506826 3.525815 2.470417 1.764175 0.000000 2.062851 8.240524 7.949142 5.307155 7.011754 6.439326 7.503827 3.340065 2.206084 3.215625 4.603553 1.092136 6.183232 7.187113 3.817004 2.738467 2.436690 4.030426 3.704259 5.402387 4.625463 0.000000 2.084724 7.050880 6.625469 4.902161 6.305482 5.432438 6.304592 2.802954 2.174623 2.925377 4.294814 1.097777 5.441197 6.779359 2.745535 2.435577 3.062208 3.390041 3.842247 4.934080 4.730145 1.780207 0.000000 5.165918 4.707630 5.366968 1.009282 2.481893 3.189200 4.345405 3.023011 3.168076 4.374279 2.117167 4.681063 2.022438 2.415723 3.421831 2.992211 3.061624 5.063341 4.478654 2.926724 2.282870 5.299948 5.153274 0.000000 7.454161 1.867268 3.732060 3.198670 1.013177 2.592966 2.513643 5.132140 5.647147 6.566978 4.482239 6.911668 1.990401 2.151348 4.712659 5.094527 6.069998 6.787244 7.014330 4.635161 5.234356 7.743212 6.862118 3.482393 0.000000 6.798926 4.587703 6.024050 2.878960 2.117608 4.141857 4.815067 4.757328 4.515983 6.253639 4.231421 5.934171 2.839733 1.094732 4.802159 3.790434 4.566950 6.901050 6.561374 4.966631 4.542040 6.436511 6.134556 2.275506 2.861385 0.000000 8.296710 4.151569 6.000151 3.869324 2.068709 4.482493 4.762373 6.078955 6.115114 7.580991 5.334264 7.531994 3.324331 1.088321 5.975329 5.423282 6.220312 8.084324 7.873295 5.807751 5.723311 8.122848 7.654432 3.502913 2.304877 1.771221 0.000000 7.444777 4.611060 5.996554 2.830854 2.114971 4.113654 4.802633 5.231755 5.355631 6.618677 4.202186 6.866160 2.813900 1.094142 5.409235 4.924708 5.232795 7.207560 6.698373 4.694415 4.346860 7.436055 7.221839 2.294406 2.884419 1.784545 1.771518 0.000000 C7H14N4O3 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 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0971,-.7325,-.1934;3.4844,-.9324,-.728;2.44,-2.7284,-.0993;.28,1.0552,.7954;2.3507,1.3564,-.1822;1.4406,-.8292,.2918;2.49,-1.4894,-.1926;-1.7937,-.1885,.1689;-2.4811,.9339,-.624;-2.9927,-.9855,.7043;-.864,.2811,1.286;-3.681,.2034,-1.2123;1.4035,.5338,.2734;2.2665,2.8103,-.1574;-1.2221,-.8169,-.5202;-1.8408,1.374,-1.3909;-2.8146,1.7276,.0539;-2.7975,-2.0608,.7405;-3.2826,-.6495,1.7076;-.4942,-.5692,1.8587;-1.4069,.9364,1.9713;-4.5288,.8529,-1.4407;-3.4027,-.3465,-2.1208;.1525,2.0545,.7345;3.1658,.9012,-.5758;1.4377,3.1732,-.7737;3.196,3.2058,-.5623;2.146,3.1829,.8643; 1.0424408 0.3573056 0.2946930 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= 392 RedAO= T EigKep= 7.75D-06 NBF= 392 NBsUse= 392 1.00D-06 EigRej= -1.00D+00 NBFU= 392 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= 406 406 406 406 406 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -719.998191948295 -719.998191948 1 7.171562839058e+02 -3.576219630912e+03 1.192092985724e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11324283234 LenY= 11324117957 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 3.9443 314.34 0.0001 0.000 51 55 0.69748 -719.853242909 2 Singlet-A 4.5295 273.73 0.0044 0.000 54 55 0.70673 3 Singlet-A 4.7280 262.23 0.1141 0.000 52 55 -0.13441 53 55 0.68746 4 Singlet-A 4.9245 251.77 0.4319 0.000 52 55 0.67966 53 55 0.13550 5 Singlet-A 5.1526 240.63 0.0045 0.000 47 55 -0.16017 48 55 0.46526 49 55 0.49138 6 Singlet-A 5.8821 210.78 0.0012 0.000 45 55 0.25863 46 55 0.59308 48 55 0.13254 49 55 -0.22679 7 Singlet-A 6.2574 198.14 0.0999 0.000 48 55 0.14686 49 55 -0.14684 50 55 0.65263 8 Singlet-A 6.2723 197.67 0.0162 0.000 45 55 -0.14149 46 55 -0.19165 47 55 0.12299 48 55 0.48506 49 55 -0.38534 50 55 -0.19849 9 Singlet-A 6.3534 195.15 0.0055 0.000 54 56 0.50819 54 57 0.46790 10 Singlet-A 6.3669 194.73 0.0011 0.000 47 55 0.67346 49 55 0.17102 PT5484.100S Thu Sep 5 00:51:25 2024 -19.14786 -19.14235 -19.12283 -14.56761 -14.36020 -14.35946 -14.34664 -10.31625 -10.21215 -10.21161 -10.21087 -10.21070 -10.17724 -10.16734 -1.23141 -1.04360 -1.03099 -1.02577 -0.93864 -0.93055 -0.80528 -0.75396 -0.74250 -0.69929 -0.69014 -0.61163 -0.59448 -0.57909 -0.57066 -0.55146 -0.54446 -0.51339 -0.50755 -0.49330 -0.49229 -0.46977 -0.46032 -0.44284 -0.43305 -0.41384 -0.40989 -0.40444 -0.38447 -0.35570 -0.35390 -0.34636 -0.33078 -0.32532 -0.32047 -0.31567 -0.27862 -0.27421 -0.26884 -0.25731 -0.07370 0.00125 0.01579 0.01723 0.02335 0.03226 0.03452 0.04033 0.04553 0.04649 0.05430 0.06025 0.06629 0.06753 0.07514 0.08381 0.09443 0.09694 0.10015 0.10479 0.10728 0.11042 0.11783 0.12052 0.13268 0.13584 0.14082 0.14324 0.14545 0.15256 0.15569 0.15934 0.16076 0.16990 0.17321 0.17934 0.18259 0.18419 0.19381 0.20140 0.20258 0.20751 0.21654 0.22029 0.22164 0.22520 0.22882 0.23140 0.23812 0.25029 0.25100 0.25385 0.25776 0.26100 0.26442 0.26991 0.27097 0.27482 0.28119 0.28367 0.28779 0.29300 0.29399 0.29882 0.30114 0.30716 0.30782 0.31526 0.32101 0.32360 0.32527 0.33120 0.34490 0.34661 0.35781 0.36069 0.37381 0.38072 0.38501 0.39526 0.39894 0.40756 0.43321 0.44232 0.45332 0.47125 0.47976 0.49426 0.50153 0.50362 0.51725 0.52745 0.53249 0.55418 0.56160 0.57392 0.58634 0.59697 0.60410 0.62398 0.62950 0.63914 0.64748 0.65278 0.66649 0.67245 0.67894 0.68583 0.68898 0.69347 0.70760 0.71286 0.71945 0.73575 0.73907 0.74036 0.74878 0.76840 0.77462 0.78230 0.80587 0.81523 0.84948 0.85849 0.86568 0.88230 0.89174 0.90315 0.91965 0.92772 0.93871 0.96209 0.99248 1.00247 1.01872 1.02441 1.04620 1.05405 1.06057 1.07454 1.08743 1.10864 1.12005 1.12310 1.15671 1.15876 1.16814 1.18054 1.18873 1.19676 1.20546 1.21776 1.22411 1.23925 1.26895 1.28422 1.28837 1.32071 1.35225 1.35784 1.39120 1.43379 1.44292 1.44919 1.45919 1.47007 1.49004 1.52348 1.53569 1.54495 1.55949 1.57068 1.58203 1.58881 1.59177 1.60879 1.60999 1.62413 1.62846 1.63652 1.64241 1.66336 1.66879 1.67724 1.70391 1.71089 1.71421 1.71973 1.72526 1.73608 1.74655 1.76282 1.76686 1.77744 1.80164 1.80361 1.82003 1.83106 1.84744 1.86241 1.89751 1.91307 1.91905 1.93733 1.98652 2.00034 2.02037 2.02983 2.05550 2.08095 2.09076 2.11573 2.13236 2.14772 2.14932 2.17755 2.19001 2.20589 2.21897 2.22781 2.25117 2.26993 2.28969 2.30622 2.32458 2.33749 2.36035 2.36523 2.37881 2.41626 2.45647 2.47854 2.48658 2.49827 2.51037 2.51850 2.53195 2.53738 2.54177 2.56005 2.60439 2.61901 2.62421 2.64495 2.66857 2.67530 2.68327 2.69832 2.71080 2.72481 2.73356 2.74363 2.76233 2.77950 2.79983 2.81445 2.82273 2.83542 2.85029 2.85897 2.86475 2.89107 2.90128 2.90276 2.92731 2.93888 2.94764 2.96856 2.98877 3.00990 3.02372 3.06435 3.09474 3.12819 3.14288 3.16196 3.19102 3.20863 3.29137 3.31563 3.32210 3.32767 3.37960 3.44974 3.46680 3.52782 3.57016 3.59968 3.69679 3.70641 3.74090 3.74844 3.76930 3.78904 3.79788 3.84138 3.85772 3.88114 3.92830 3.94562 3.96095 4.00414 4.05783 4.10941 4.13571 4.20110 4.26180 4.38467 4.43013 4.48744 4.75547 4.84154 4.85452 4.98233 5.03224 5.05013 5.08558 5.17930 5.18314 5.24527 5.37877 5.61515 5.87458 6.18960 23.82019 23.83789 23.85389 23.89313 23.89348 23.92593 23.93036 35.32462 35.50527 35.65100 35.69006 49.88900 49.94695 49.97830 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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H -0.299893 -0.171005 -0.185821 -0.253195 -0.407864 0.025664 -0.313212 0.396521 -0.301873 -0.422118 -0.474706 -0.305068 0.191724 -0.326075 0.189221 0.178048 0.166052 0.174779 0.155606 0.205343 0.187520 0.169551 0.157607 0.330547 0.361556 0.189566 0.190679 0.190844 -0.00000 -2.2487 12.5317 1.3034 12.7984 -112.2653 -86.1827 -80.6781 17.9612 2.0292 -1.7267 -19.2232 6.8593 12.3639 17.9612 2.0292 -1.7267 51.4114 77.8264 -0.2878 -12.2269 99.4070 7.6191 -9.4087 1.7402 3.7274 -5.3599 -3990.5224 -1113.4550 -346.5009 61.3013 54.7318 167.6958 -0.1731 -2.9027 4.6058 -797.0417 -594.3905 -234.2705 -54.9022 -6.5305 2.7328 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-05T00:00:00.000 0 Electronicspectrum CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-719.9981919 RMSD=9.848e-09 PG=C01 [X(C7H14N4O3)] 0 -3.9006921813 1.5401004855 0.7987208019 0 3.5064116053 -0.1677939935 0.6500222722 0 2.9202852467 1.9204722276 0.5636004162 0 -0.1404349296 -0.907513927 -0.9907275755 0 1.8221406615 -1.9175069131 -0.3108745475 0 1.467999524 0.4666377085 -0.1685381419 0 2.6641262736 0.7212116122 0.3570244427 0 -1.8180885707 0.5851145546 0.1034437612 0 -2.7356184104 -0.5092282214 0.670422764 0 -2.7988415726 1.7471225475 -0.1138020943 0 -1.0722081886 0.2089654805 -1.1752609473 0 -3.6961208421 0.307862389 1.5245156876 0 1.0942086442 -0.8100062122 -0.4685358403 0 1.3787388861 -3.257672992 -0.6697524621 0 -1.0855537745 0.8693702779 0.8644247055 0 -2.1993970499 -1.2643755789 1.2481745261 0 -3.2784452405 -1.0069806977 -0.1410805147 0 -2.3440432531 2.7211376896 0.086314726 0 -3.1966803154 1.7512008325 -1.1361653018 0 -0.5222943093 1.0659956474 -1.5634601756 0 -1.7835142762 -0.1081929933 -1.941507957 0 -4.6704962476 -0.1628930331 1.6719738991 0 -3.2596101976 0.53119892 2.506704244 0 -0.5100825879 -1.8321169661 -1.1554090044 0 2.7375068613 -1.7782314379 0.1005063342 0 0.5069536193 -3.5612352291 -0.0812973324 0 2.1939169981 -3.947157537 -0.4587126571 0 1.1352354623 -3.3227261181 -1.7344691567 Gaussian 16 5-Sep-2024 Gaussian 16 3-Jul-2019 EM64L-G16RevC.01 78 C1[X(C7H14N4O3)] 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 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-3.9007,1.5401,.7987;3.5064,-.1678,.65;2.9203,1.9205,.5636;-.1404,-.9075,-.9907;1.8221,-1.9175,-.3109;1.468,.4666,-.1685;2.6641,.7212,.357;-1.8181,.5851,.1034;-2.7356,-.5092,.6704;-2.7988,1.7471,-.1138;-1.0722,.209,-1.1753;-3.6961,.3079,1.5245;1.0942,-.81,-.4685;1.3787,-3.2577,-.6698;-1.0856,.8694,.8644;-2.1994,-1.2644,1.2482;-3.2784,-1.007,-.1411;-2.344,2.7211,.0863;-3.1967,1.7512,-1.1362;-.5223,1.066,-1.5635;-1.7835,-.1082,-1.9415;-4.6705,-.1629,1.672;-3.2596,.5312,2.5067;-.5101,-1.8321,-1.1554;2.7375,-1.7782,.1005;.507,-3.5612,-.0813;2.1939,-3.9472,-.4587;1.1352,-3.3227,-1.7345; oldchk=opt-b3lyp-pople.chk #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 CONF16 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 16 16 16 14 14 14 14 12 12 12 12 12 12 12 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 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 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 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 756 A 672 A 672 966 756 54 54 946.9943621707 28 28 28 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 -0.0246622380 PCM SMD-Coulomb. Total charges None On-the-fly selection n-Octanol 9.862900 2.043470 0.000000 7.602907 0.000000 6.835620 2.170684 0.000000 4.830370 4.066784 4.447634 0.000000 6.777689 2.611817 4.086650 2.309543 0.000000 5.559745 2.286410 2.181466 2.269658 2.414502 0.000000 6.630424 1.259215 1.243590 3.512086 2.849187 1.331068 0.000000 2.394294 5.405175 4.944402 2.497934 4.436896 3.299452 4.491445 0.000000 2.360848 6.251394 6.156631 3.106932 4.870253 4.396200 5.547021 1.536526 0.000000 1.445556 6.633743 5.761713 3.857878 5.901002 4.455173 5.578368 1.536013 2.389587 0.000000 3.697140 4.943416 4.678985 1.465872 3.694090 2.744548 4.070687 1.527387 2.586365 2.544383 0.000000 1.444659 7.271001 6.877550 4.521780 6.226728 5.436891 6.479710 2.371354 1.523048 2.358106 3.766098 0.000000 5.663742 2.735385 3.443163 1.344075 1.334653 1.363649 2.343250 3.279481 4.006903 4.671251 2.496222 5.307461 0.000000 7.283367 3.976952 5.541725 2.816764 1.456518 3.758946 4.305579 5.058118 5.126203 6.542877 4.275542 6.578910 2.472351 0.000000 2.894685 4.712518 4.152356 2.737181 4.195557 2.783853 3.786754 1.093847 2.158908 2.159336 2.143975 2.750649 3.057524 5.045684 0.000000 3.310816 5.840936 6.068199 3.062574 4.362337 4.295728 5.328280 2.208261 1.091594 3.359082 3.051938 2.188259 3.741842 4.522691 2.437372 0.000000 2.785326 6.882177 6.891358 3.252522 5.184001 4.970014 6.208777 2.174213 1.095881 2.795684 2.723148 2.162747 4.389320 5.199469 3.056224 1.777815 0.000000 2.079790 6.549161 5.346216 4.379843 6.247549 4.436146 5.399514 2.199890 3.306021 1.093432 3.085474 3.117761 4.959679 7.083567 2.370294 4.153933 3.850154 0.000000 2.069778 7.197531 6.350994 4.053462 6.271291 4.934130 6.135108 2.190183 2.930167 1.097050 2.625529 3.067880 5.041551 6.800060 3.039217 3.971568 2.933333 1.778265 0.000000 4.149488 4.759434 4.135924 2.090115 3.995827 2.503259 3.736364 2.165386 3.517153 2.783543 1.089773 4.492609 2.707642 4.806948 2.500110 4.018531 3.730518 2.963110 2.793641 0.000000 3.835123 5.890916 5.702349 2.059759 4.351245 3.747825 5.074709 2.159560 2.808828 2.795281 1.092557 3.980513 3.308093 4.640736 3.052218 3.418156 2.506826 3.525815 2.470417 1.764175 0.000000 2.062851 8.240524 7.949142 5.307155 7.011754 6.439326 7.503827 3.340065 2.206084 3.215625 4.603553 1.092136 6.183232 7.187113 3.817004 2.738467 2.436690 4.030426 3.704259 5.402387 4.625463 0.000000 2.084724 7.050880 6.625469 4.902161 6.305482 5.432438 6.304592 2.802954 2.174623 2.925377 4.294814 1.097777 5.441197 6.779359 2.745535 2.435577 3.062208 3.390041 3.842247 4.934080 4.730145 1.780207 0.000000 5.165918 4.707630 5.366968 1.009282 2.481893 3.189200 4.345405 3.023011 3.168076 4.374279 2.117167 4.681063 2.022438 2.415723 3.421831 2.992211 3.061624 5.063341 4.478654 2.926724 2.282870 5.299948 5.153274 0.000000 7.454161 1.867268 3.732060 3.198670 1.013177 2.592966 2.513643 5.132140 5.647147 6.566978 4.482239 6.911668 1.990401 2.151348 4.712659 5.094527 6.069998 6.787244 7.014330 4.635161 5.234356 7.743212 6.862118 3.482393 0.000000 6.798926 4.587703 6.024050 2.878960 2.117608 4.141857 4.815067 4.757328 4.515983 6.253639 4.231421 5.934171 2.839733 1.094732 4.802159 3.790434 4.566950 6.901050 6.561374 4.966631 4.542040 6.436511 6.134556 2.275506 2.861385 0.000000 8.296710 4.151569 6.000151 3.869324 2.068709 4.482493 4.762373 6.078955 6.115114 7.580991 5.334264 7.531994 3.324331 1.088321 5.975329 5.423282 6.220312 8.084324 7.873295 5.807751 5.723311 8.122848 7.654432 3.502913 2.304877 1.771221 0.000000 7.444777 4.611060 5.996554 2.830854 2.114971 4.113654 4.802633 5.231755 5.355631 6.618677 4.202186 6.866160 2.813900 1.094142 5.409235 4.924708 5.232795 7.207560 6.698373 4.694415 4.346860 7.436055 7.221839 2.294406 2.884419 1.784545 1.771518 0.000000 C7H14N4O3 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 0 188.09989999999993 AuxInfo=1/0/N:8;9;10;11;12;13;14;4;5;6;7;1;2;3;15;16;17;18;19;20;21;22;23;24;25;26;27;28/rA:28nO0O0O0N0N0N0N0C0C0C0C0C0C0C0H0H0H0H0H0H0H0H0H0H0H0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;;;;;;/rC:-4.0971,-.7325,-.1934;3.4844,-.9324,-.728;2.44,-2.7284,-.0993;.28,1.0552,.7954;2.3507,1.3564,-.1822;1.4406,-.8292,.2918;2.49,-1.4894,-.1926;-1.7937,-.1885,.1689;-2.4811,.9339,-.624;-2.9927,-.9855,.7043;-.864,.2811,1.286;-3.681,.2034,-1.2123;1.4035,.5338,.2734;2.2665,2.8103,-.1574;-1.2221,-.8169,-.5202;-1.8408,1.374,-1.3909;-2.8146,1.7276,.0539;-2.7975,-2.0608,.7405;-3.2826,-.6495,1.7076;-.4942,-.5692,1.8587;-1.4069,.9364,1.9713;-4.5288,.8529,-1.4407;-3.4027,-.3465,-2.1208;.1525,2.0545,.7345;3.1658,.9012,-.5758;1.4377,3.1732,-.7737;3.196,3.2058,-.5623;2.146,3.1829,.8643; 1.0424408 0.3573056 0.2946930 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= 672 RedAO= T EigKep= 5.03D-06 NBF= 672 NBsUse= 672 1.00D-06 EigRej= -1.00D+00 NBFU= 672 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= 753 753 753 753 753 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 1 1 -720.002026830690 -720.045845354621 -0.043818523932 -720.045675543888 0.000169810733 -720.046171211399 -0.000495667512 -720.046189594769 -0.000018383369 -720.046193386262 -0.000003791493 -720.046194163270 -0.000000777009 -720.046194219880 -0.000000056610 -720.046194230770 -0.000000010890 -720.046194231435 -0.000000000665 -720.046194231481 -0.000000000046 -720.046194231 11 7.169117166534e+02 -3.576328797600e+03 1.192398717380e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 11324620800 LenX= 11323464598 LenY= 11322892306 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. PT3843.400S Thu Sep 5 01:00:22 2024 -19.14613 -19.14111 -19.12297 -14.56518 -14.35844 -14.35705 -14.34408 -10.31280 -10.21034 -10.20937 -10.20918 -10.20904 -10.17573 -10.16589 -1.22502 -1.03840 -1.02808 -1.02167 -0.93418 -0.92774 -0.80358 -0.75141 -0.74044 -0.69705 -0.68737 -0.60952 -0.59339 -0.57761 -0.56845 -0.54893 -0.54153 -0.51144 -0.50608 -0.49159 -0.49061 -0.46854 -0.45891 -0.44177 -0.43184 -0.41272 -0.40875 -0.40321 -0.38346 -0.35442 -0.35272 -0.34453 -0.33006 -0.32416 -0.31926 -0.31469 -0.27745 -0.27312 -0.26819 -0.25730 -0.07094 0.00003 0.01471 0.01576 0.02228 0.03275 0.03368 0.03905 0.04428 0.04572 0.05238 0.05854 0.06472 0.06576 0.07293 0.08251 0.09213 0.09437 0.09817 0.10265 0.10451 0.10815 0.11494 0.11797 0.12909 0.13269 0.13802 0.14076 0.14204 0.15114 0.15412 0.15665 0.15920 0.16698 0.16991 0.17510 0.17874 0.18159 0.18988 0.19655 0.19918 0.20243 0.21092 0.21506 0.21657 0.21894 0.22323 0.22642 0.23059 0.24150 0.24411 0.24553 0.24924 0.25034 0.25644 0.25859 0.26261 0.26557 0.27332 0.27512 0.27922 0.28290 0.28502 0.28864 0.29125 0.29706 0.29866 0.30496 0.30660 0.31116 0.31517 0.32315 0.32959 0.33687 0.34230 0.34569 0.35508 0.35994 0.36482 0.37038 0.37160 0.37486 0.38166 0.39240 0.39507 0.39709 0.40451 0.41997 0.42770 0.43381 0.44919 0.45079 0.45807 0.46408 0.46605 0.46954 0.47645 0.48626 0.49490 0.49883 0.50937 0.51640 0.52507 0.53341 0.53938 0.55134 0.55623 0.56449 0.57352 0.57561 0.59424 0.59454 0.59725 0.60017 0.61184 0.62273 0.62466 0.63552 0.63765 0.64328 0.64850 0.65964 0.66062 0.66403 0.67231 0.67448 0.68296 0.69037 0.69187 0.69347 0.69807 0.70675 0.71668 0.72232 0.73603 0.73962 0.74199 0.74970 0.75939 0.76448 0.77050 0.77307 0.78479 0.79772 0.80588 0.80787 0.81590 0.82625 0.83083 0.84211 0.84754 0.85300 0.86377 0.86732 0.86890 0.87828 0.88629 0.89951 0.91413 0.92527 0.93536 0.94578 0.95463 0.96883 0.97517 0.98900 0.99696 1.00975 1.01493 1.01816 1.02781 1.03213 1.03520 1.04052 1.04862 1.05670 1.05873 1.07089 1.07609 1.07856 1.08538 1.08890 1.09258 1.10317 1.11104 1.11648 1.12346 1.13633 1.14262 1.14904 1.15460 1.15865 1.16822 1.17779 1.18135 1.18714 1.20059 1.21334 1.21985 1.22693 1.23512 1.23955 1.24400 1.24663 1.25459 1.26897 1.28089 1.28673 1.29118 1.30860 1.31866 1.32590 1.33599 1.34357 1.34918 1.36060 1.36701 1.36722 1.37653 1.38693 1.40014 1.40390 1.40851 1.41862 1.42285 1.43620 1.44597 1.45114 1.46202 1.47578 1.48053 1.48519 1.48802 1.50150 1.50727 1.51371 1.53171 1.53910 1.54077 1.55357 1.56451 1.56718 1.58705 1.58944 1.59811 1.61186 1.62851 1.63441 1.64395 1.65651 1.66028 1.68127 1.70099 1.70327 1.72796 1.74619 1.75217 1.76117 1.78294 1.79190 1.80230 1.83527 1.84400 1.85575 1.86582 1.88852 1.89381 1.91731 1.92939 1.94042 1.95162 1.96471 1.97735 2.00639 2.01874 2.02116 2.03900 2.05180 2.05750 2.06879 2.08356 2.09608 2.11165 2.11947 2.13407 2.14837 2.16381 2.19795 2.21131 2.23094 2.23275 2.25106 2.25510 2.25724 2.28686 2.30002 2.32741 2.34639 2.35440 2.38876 2.39482 2.40090 2.42205 2.42977 2.44719 2.45561 2.47428 2.48714 2.49671 2.54649 2.58414 2.59814 2.63209 2.65384 2.68624 2.71770 2.73305 2.74970 2.75359 2.76255 2.78167 2.79153 2.80848 2.84792 2.85598 2.86264 2.87286 2.89445 2.90901 2.92057 2.92885 2.93837 2.94690 2.96341 2.97960 2.98464 3.01021 3.01751 3.03049 3.03847 3.04099 3.05498 3.06492 3.09212 3.10715 3.11378 3.15481 3.16131 3.17620 3.17824 3.19190 3.19626 3.20004 3.20119 3.22109 3.23161 3.23406 3.25583 3.27351 3.27588 3.29774 3.30801 3.31682 3.33600 3.33711 3.35537 3.37468 3.37679 3.38879 3.40587 3.41659 3.42508 3.42972 3.44430 3.44485 3.46882 3.47944 3.50065 3.51195 3.52318 3.53038 3.54999 3.55339 3.57125 3.60035 3.61401 3.62524 3.64753 3.66769 3.68168 3.69555 3.71692 3.73317 3.74223 3.75418 3.76769 3.77170 3.78417 3.79631 3.84249 3.87330 3.88405 3.89178 3.90216 3.90793 3.91025 3.91958 3.93907 3.95946 3.96557 3.97505 3.98658 4.01671 4.04015 4.05322 4.06013 4.08265 4.08979 4.10121 4.11910 4.12450 4.14499 4.16318 4.17507 4.17999 4.20007 4.22938 4.24053 4.26001 4.26637 4.27030 4.29203 4.30127 4.31369 4.31842 4.33433 4.34303 4.35681 4.36725 4.37026 4.40091 4.40610 4.41282 4.41951 4.43477 4.45306 4.46237 4.48129 4.49790 4.50981 4.52539 4.54480 4.57589 4.57679 4.59413 4.59601 4.62353 4.62485 4.65034 4.67117 4.68226 4.69500 4.71086 4.71119 4.71473 4.74167 4.76670 4.77749 4.80125 4.81501 4.82145 4.85112 4.86645 4.88081 4.92107 4.93407 5.00363 5.03119 5.03914 5.05476 5.07802 5.08454 5.10343 5.12306 5.13029 5.16425 5.19615 5.25307 5.27190 5.29002 5.32970 5.34197 5.37554 5.40629 5.43236 5.45497 5.47689 5.49710 5.50618 5.53011 5.54802 5.55209 5.60932 5.61907 5.64769 5.65228 5.66040 5.68468 5.71893 5.72634 5.74146 5.74490 5.77764 5.81674 5.84985 5.86377 5.89732 5.90825 5.92071 6.06665 6.11127 6.16482 6.23346 6.29745 6.31960 6.34520 6.35230 6.42960 6.51915 6.53595 6.59922 7.13014 7.19932 7.23545 7.24507 7.29832 7.32972 7.34937 7.36625 7.37984 7.42281 7.43085 7.44845 7.47039 7.53645 7.58000 7.62566 7.66021 7.72044 7.75349 7.76971 7.84201 7.88242 7.89910 7.93021 7.97196 8.02745 8.05915 8.15179 8.19406 8.20659 8.20970 8.24625 8.29964 8.38030 8.51483 8.55311 8.73689 8.92872 10.10998 10.32235 10.35237 10.37612 10.41479 10.44950 10.57392 10.67421 10.68549 10.78093 10.81702 10.85437 10.86891 10.94463 11.15386 11.22561 11.34319 11.45863 11.52468 11.75190 14.30890 14.33467 14.34547 14.43240 14.46496 14.52339 14.54840 14.56268 14.60903 14.64790 14.82835 14.89359 15.07262 15.08232 15.40621 24.22501 24.36690 24.41315 24.44396 24.51084 24.56947 25.19666 36.04308 36.13522 36.19015 36.25714 50.26323 50.28817 50.43619 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 O O O N N N N C C C C C C C H H H H H H H H H H H H H H -0.816904 -0.510132 -0.545542 -0.788467 -0.889182 -0.340969 0.243829 -0.221678 -0.134859 0.153327 0.114914 -0.002451 1.386356 -0.160223 0.152182 0.151905 0.156333 0.155591 0.144804 0.175306 0.160574 0.156327 0.150997 0.273764 0.319570 0.176702 0.161737 0.176187 -0.00000 -2.2982 12.2684 1.3037 12.5497 -110.8496 -85.6819 -80.5168 17.8337 1.8220 -1.6194 -18.5002 6.6676 11.8326 17.8337 1.8220 -1.6194 49.7097 74.3108 -0.1305 -11.3766 96.4437 7.0316 -8.5827 1.6902 3.6852 -5.3559 -3944.5901 -1106.9786 -346.4169 64.1811 49.4377 160.5165 0.3367 -3.7838 5.1317 -791.9574 -593.0591 -234.0111 -52.8373 -6.4049 2.7729 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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-FUENTE ALCAMI 2024-09-05T00:00:00.000 0 Single Point CONF16 octanol 0 1 Version=EM64L-G16RevC.01 State=1-A HF=-720.0461942 RMSD=5.579e-09 Dipole=-2.0913004,-4.1958561,-1.5490408 Quadrupole=-19.0587078,10.3891128,8.669595,-6.7413583,-2.4513446,-0.1960541 PG=C01 [X(C7H14N4O3)] 0 -3.9006921813 1.5401004855 0.7987208019 0 3.5064116053 -0.1677939935 0.6500222722 0 2.9202852467 1.9204722276 0.5636004162 0 -0.1404349296 -0.907513927 -0.9907275755 0 1.8221406615 -1.9175069131 -0.3108745475 0 1.467999524 0.4666377085 -0.1685381419 0 2.6641262736 0.7212116122 0.3570244427 0 -1.8180885707 0.5851145546 0.1034437612 0 -2.7356184104 -0.5092282214 0.670422764 0 -2.7988415726 1.7471225475 -0.1138020943 0 -1.0722081886 0.2089654805 -1.1752609473 0 -3.6961208421 0.307862389 1.5245156876 0 1.0942086442 -0.8100062122 -0.4685358403 0 1.3787388861 -3.257672992 -0.6697524621 0 -1.0855537745 0.8693702779 0.8644247055 0 -2.1993970499 -1.2643755789 1.2481745261 0 -3.2784452405 -1.0069806977 -0.1410805147 0 -2.3440432531 2.7211376896 0.086314726 0 -3.1966803154 1.7512008325 -1.1361653018 0 -0.5222943093 1.0659956474 -1.5634601756 0 -1.7835142762 -0.1081929933 -1.941507957 0 -4.6704962476 -0.1628930331 1.6719738991 0 -3.2596101976 0.53119892 2.506704244 0 -0.5100825879 -1.8321169661 -1.1554090044 0 2.7375068613 -1.7782314379 0.1005063342 0 0.5069536193 -3.5612352291 -0.0812973324 0 2.1939169981 -3.947157537 -0.4587126571 0 1.1352354623 -3.3227261181 -1.7344691567