Entering Gaussian System, Link 0=g16 Initial command: /opt/g16/l1.exe "/home/nora/SU/G16/P6-smd/Gau-1386307.inp" -scrdir="/home/nora/SU/G16/P6-smd/" Entering Link 1 = /opt/g16/l1.exe PID= 1386309. Copyright (c) 1988-2017, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision B.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2016. ****************************************** Gaussian 16: ES64L-G16RevB.01 20-Dec-2017 16-Jul-2026 ****************************************** %chk=caffeine_water.chk %nprocshared=25 Will use up to 25 processors via shared memory. %mem=100GB ---------------------------------------------- #P B3LYP/def2TZVP Opt SCRF=(SMD,Solvent=Water) ---------------------------------------------- 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=44,7=101,11=2,25=1,30=1,70=32201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=44,7=101,11=2,25=1,30=1,70=32205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; Leave Link 1 at Thu Jul 16 12:12:37 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l101.exe) ----------------- Caffeine in water ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 1.5808 0.7027 -0.2279 C 1.7062 -0.7374 -0.2126 N 0.534 -1.5671 -0.3503 C 0.3231 1.36 0.0274 C -0.8123 0.4553 0.0817 C -0.6967 -0.9322 -0.0662 N -2.1886 0.699 0.2783 C -2.8512 -0.5205 0.2532 N -1.9537 -1.5188 0.0426 C 0.6568 -3.0274 -0.1675 O 2.8136 -1.2558 -0.1693 O 0.2849 2.5744 0.1591 C -2.8096 2.0031 0.5032 C 2.8301 1.5004 -0.1968 H -3.9271 -0.6787 0.3762 H 1.4823 -3.4046 -0.7865 H -0.2708 -3.5204 -0.4868 H 0.8567 -3.299 0.8788 H -2.4123 2.7478 -0.2017 H -2.6042 2.3621 1.5221 H -3.8973 1.9344 0.3695 H 3.5959 1.0333 -0.8314 H 3.2249 1.5791 0.8255 H 2.6431 2.513 -0.5793 ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 0 0 0 0 MicOpt= -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 -1 MicOpt= -1 -1 -1 -1 NAtoms= 24 NQM= 24 NQMF= 0 NMMI= 0 NMMIF= 0 NMic= 0 NMicF= 0. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 14 12 14 12 12 12 14 12 14 12 AtmWgt= 14.0030740 12.0000000 14.0030740 12.0000000 12.0000000 12.0000000 14.0030740 12.0000000 14.0030740 12.0000000 NucSpn= 2 0 2 0 0 0 2 0 2 0 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 2.0440000 0.0000000 2.0440000 0.0000000 0.0000000 0.0000000 2.0440000 0.0000000 2.0440000 0.0000000 NMagM= 0.4037610 0.0000000 0.4037610 0.0000000 0.0000000 0.0000000 0.4037610 0.0000000 0.4037610 0.0000000 AtZNuc= 7.0000000 6.0000000 7.0000000 6.0000000 6.0000000 6.0000000 7.0000000 6.0000000 7.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 16 16 12 12 1 1 1 1 1 1 AtmWgt= 15.9949146 15.9949146 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 0 0 0 0 1 1 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 8.0000000 8.0000000 6.0000000 6.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 21 22 23 24 IAtWgt= 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 AtZEff= -0.0000000 -0.0000000 -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 Leave Link 101 at Thu Jul 16 12:12:37 2026, MaxMem= 13421772800 cpu: 16.5 elap: 0.7 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4456 estimate D2E/DX2 ! ! R2 R(1,4) 1.4419 estimate D2E/DX2 ! ! R3 R(1,14) 1.4826 estimate D2E/DX2 ! ! R4 R(2,3) 1.4427 estimate D2E/DX2 ! ! R5 R(2,11) 1.2235 estimate D2E/DX2 ! ! R6 R(3,6) 1.4137 estimate D2E/DX2 ! ! R7 R(3,10) 1.4768 estimate D2E/DX2 ! ! R8 R(4,5) 1.4528 estimate D2E/DX2 ! ! R9 R(4,12) 1.2221 estimate D2E/DX2 ! ! R10 R(5,6) 1.4001 estimate D2E/DX2 ! ! R11 R(5,7) 1.4115 estimate D2E/DX2 ! ! R12 R(6,9) 1.3914 estimate D2E/DX2 ! ! R13 R(7,8) 1.3881 estimate D2E/DX2 ! ! R14 R(7,13) 1.4618 estimate D2E/DX2 ! ! R15 R(8,9) 1.3588 estimate D2E/DX2 ! ! R16 R(8,15) 1.0944 estimate D2E/DX2 ! ! R17 R(10,16) 1.0986 estimate D2E/DX2 ! ! R18 R(10,17) 1.0979 estimate D2E/DX2 ! ! R19 R(10,18) 1.0993 estimate D2E/DX2 ! ! R20 R(13,19) 1.0997 estimate D2E/DX2 ! ! R21 R(13,20) 1.0996 estimate D2E/DX2 ! ! R22 R(13,21) 1.098 estimate D2E/DX2 ! ! R23 R(14,22) 1.0988 estimate D2E/DX2 ! ! R24 R(14,23) 1.0987 estimate D2E/DX2 ! ! R25 R(14,24) 1.0985 estimate D2E/DX2 ! ! A1 A(2,1,4) 121.8642 estimate D2E/DX2 ! ! A2 A(2,1,14) 117.5597 estimate D2E/DX2 ! ! A3 A(4,1,14) 119.0795 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0932 estimate D2E/DX2 ! ! A5 A(1,2,11) 120.0642 estimate D2E/DX2 ! ! A6 A(3,2,11) 119.6768 estimate D2E/DX2 ! ! A7 A(2,3,6) 115.4596 estimate D2E/DX2 ! ! A8 A(2,3,10) 119.2941 estimate D2E/DX2 ! ! A9 A(6,3,10) 119.4465 estimate D2E/DX2 ! ! A10 A(1,4,5) 113.856 estimate D2E/DX2 ! ! A11 A(1,4,12) 119.9556 estimate D2E/DX2 ! ! A12 A(5,4,12) 126.1818 estimate D2E/DX2 ! ! A13 A(4,5,6) 123.2739 estimate D2E/DX2 ! ! A14 A(4,5,7) 131.2808 estimate D2E/DX2 ! ! A15 A(6,5,7) 105.4453 estimate D2E/DX2 ! ! A16 A(3,6,5) 122.5591 estimate D2E/DX2 ! ! A17 A(3,6,9) 127.7964 estimate D2E/DX2 ! ! A18 A(5,6,9) 109.5687 estimate D2E/DX2 ! ! A19 A(5,7,8) 108.1341 estimate D2E/DX2 ! ! A20 A(5,7,13) 126.1349 estimate D2E/DX2 ! ! A21 A(8,7,13) 125.7147 estimate D2E/DX2 ! ! A22 A(7,8,9) 109.4483 estimate D2E/DX2 ! ! A23 A(7,8,15) 126.4579 estimate D2E/DX2 ! ! A24 A(9,8,15) 124.0932 estimate D2E/DX2 ! ! A25 A(6,9,8) 107.4023 estimate D2E/DX2 ! ! A26 A(3,10,16) 109.4054 estimate D2E/DX2 ! ! A27 A(3,10,17) 109.7403 estimate D2E/DX2 ! ! A28 A(3,10,18) 112.1626 estimate D2E/DX2 ! ! A29 A(16,10,17) 108.4702 estimate D2E/DX2 ! ! A30 A(16,10,18) 108.3496 estimate D2E/DX2 ! ! A31 A(17,10,18) 108.6322 estimate D2E/DX2 ! ! A32 A(7,13,19) 110.6118 estimate D2E/DX2 ! ! A33 A(7,13,20) 110.7596 estimate D2E/DX2 ! ! A34 A(7,13,21) 110.2591 estimate D2E/DX2 ! ! A35 A(19,13,20) 107.7802 estimate D2E/DX2 ! ! A36 A(19,13,21) 108.7962 estimate D2E/DX2 ! ! A37 A(20,13,21) 108.5587 estimate D2E/DX2 ! ! A38 A(1,14,22) 110.2699 estimate D2E/DX2 ! ! A39 A(1,14,23) 111.1524 estimate D2E/DX2 ! ! A40 A(1,14,24) 110.196 estimate D2E/DX2 ! ! A41 A(22,14,23) 108.5054 estimate D2E/DX2 ! ! A42 A(22,14,24) 108.0237 estimate D2E/DX2 ! ! A43 A(23,14,24) 108.6108 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 19.107 estimate D2E/DX2 ! ! D2 D(4,1,2,11) -165.5881 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -174.985 estimate D2E/DX2 ! ! D4 D(14,1,2,11) 0.3199 estimate D2E/DX2 ! ! D5 D(2,1,4,5) -9.3306 estimate D2E/DX2 ! ! D6 D(2,1,4,12) 171.5485 estimate D2E/DX2 ! ! D7 D(14,1,4,5) -175.0314 estimate D2E/DX2 ! ! D8 D(14,1,4,12) 5.8477 estimate D2E/DX2 ! ! D9 D(2,1,14,22) 39.8878 estimate D2E/DX2 ! ! D10 D(2,1,14,23) -80.489 estimate D2E/DX2 ! ! D11 D(2,1,14,24) 159.0509 estimate D2E/DX2 ! ! D12 D(4,1,14,22) -153.799 estimate D2E/DX2 ! ! D13 D(4,1,14,23) 85.8242 estimate D2E/DX2 ! ! D14 D(4,1,14,24) -34.6359 estimate D2E/DX2 ! ! D15 D(1,2,3,6) -19.5107 estimate D2E/DX2 ! ! D16 D(1,2,3,10) -172.5657 estimate D2E/DX2 ! ! D17 D(11,2,3,6) 165.1662 estimate D2E/DX2 ! ! D18 D(11,2,3,10) 12.1112 estimate D2E/DX2 ! ! D19 D(2,3,6,5) 12.039 estimate D2E/DX2 ! ! D20 D(2,3,6,9) -171.4666 estimate D2E/DX2 ! ! D21 D(10,3,6,5) 165.0503 estimate D2E/DX2 ! ! D22 D(10,3,6,9) -18.4552 estimate D2E/DX2 ! ! D23 D(2,3,10,16) -50.6232 estimate D2E/DX2 ! ! D24 D(2,3,10,17) -169.5226 estimate D2E/DX2 ! ! D25 D(2,3,10,18) 69.6344 estimate D2E/DX2 ! ! D26 D(6,3,10,16) 157.3997 estimate D2E/DX2 ! ! D27 D(6,3,10,17) 38.5004 estimate D2E/DX2 ! ! D28 D(6,3,10,18) -82.3426 estimate D2E/DX2 ! ! D29 D(1,4,5,6) 1.5228 estimate D2E/DX2 ! ! D30 D(1,4,5,7) -178.5736 estimate D2E/DX2 ! ! D31 D(12,4,5,6) -179.4209 estimate D2E/DX2 ! ! D32 D(12,4,5,7) 0.4826 estimate D2E/DX2 ! ! D33 D(4,5,6,3) -3.3172 estimate D2E/DX2 ! ! D34 D(4,5,6,9) 179.6221 estimate D2E/DX2 ! ! D35 D(7,5,6,3) 176.758 estimate D2E/DX2 ! ! D36 D(7,5,6,9) -0.3027 estimate D2E/DX2 ! ! D37 D(4,5,7,8) -179.5417 estimate D2E/DX2 ! ! D38 D(4,5,7,13) -0.9432 estimate D2E/DX2 ! ! D39 D(6,5,7,8) 0.3747 estimate D2E/DX2 ! ! D40 D(6,5,7,13) 178.9731 estimate D2E/DX2 ! ! D41 D(3,6,9,8) -176.749 estimate D2E/DX2 ! ! D42 D(5,6,9,8) 0.1157 estimate D2E/DX2 ! ! D43 D(5,7,8,9) -0.3184 estimate D2E/DX2 ! ! D44 D(5,7,8,15) 179.9648 estimate D2E/DX2 ! ! D45 D(13,7,8,9) -178.9242 estimate D2E/DX2 ! ! D46 D(13,7,8,15) 1.3589 estimate D2E/DX2 ! ! D47 D(5,7,13,19) 45.2449 estimate D2E/DX2 ! ! D48 D(5,7,13,20) -74.1924 estimate D2E/DX2 ! ! D49 D(5,7,13,21) 165.6268 estimate D2E/DX2 ! ! D50 D(8,7,13,19) -136.3957 estimate D2E/DX2 ! ! D51 D(8,7,13,20) 104.167 estimate D2E/DX2 ! ! D52 D(8,7,13,21) -16.0138 estimate D2E/DX2 ! ! D53 D(7,8,9,6) 0.1265 estimate D2E/DX2 ! ! D54 D(15,8,9,6) 179.8515 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 132 maximum allowed number of steps= 144. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:12:38 2026, MaxMem= 13421772800 cpu: 0.2 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.580800 0.702700 -0.227900 2 6 0 1.706200 -0.737400 -0.212600 3 7 0 0.534000 -1.567100 -0.350300 4 6 0 0.323100 1.360000 0.027400 5 6 0 -0.812300 0.455300 0.081700 6 6 0 -0.696700 -0.932200 -0.066200 7 7 0 -2.188600 0.699000 0.278300 8 6 0 -2.851200 -0.520500 0.253200 9 7 0 -1.953700 -1.518800 0.042600 10 6 0 0.656800 -3.027400 -0.167500 11 8 0 2.813600 -1.255800 -0.169300 12 8 0 0.284900 2.574400 0.159100 13 6 0 -2.809600 2.003100 0.503200 14 6 0 2.830100 1.500400 -0.196800 15 1 0 -3.927100 -0.678700 0.376200 16 1 0 1.482300 -3.404600 -0.786500 17 1 0 -0.270800 -3.520400 -0.486800 18 1 0 0.856700 -3.299000 0.878800 19 1 0 -2.412300 2.747800 -0.201700 20 1 0 -2.604200 2.362100 1.522100 21 1 0 -3.897300 1.934400 0.369500 22 1 0 3.595900 1.033300 -0.831400 23 1 0 3.224900 1.579100 0.825500 24 1 0 2.643100 2.513000 -0.579300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.445630 0.000000 3 N 2.502552 1.442711 0.000000 4 C 1.441884 2.523817 2.958893 0.000000 5 C 2.425693 2.802140 2.467640 1.452778 0.000000 6 C 2.808211 2.415224 1.413660 2.510564 1.400141 7 N 3.803239 4.180155 3.597624 2.609312 1.411468 8 C 4.622802 4.586274 3.594324 3.696410 2.266873 9 N 4.183410 3.751077 2.518999 3.670359 2.280656 10 C 3.843315 2.519400 1.476811 4.404387 3.788081 11 O 2.314941 1.223498 2.307866 3.617138 4.017215 12 O 2.309196 3.623020 4.180139 1.222118 2.387556 13 C 4.636934 5.330587 4.965325 3.233229 2.561748 14 C 1.482580 2.504226 3.834735 2.520918 3.799589 15 H 5.710531 5.664292 4.606351 4.726749 3.327862 16 H 4.146281 2.737416 2.113279 4.970673 4.573597 17 H 4.618444 3.424734 2.117006 4.943220 4.052481 18 H 4.214583 2.911116 2.148092 4.766119 4.185176 19 H 4.486420 5.395255 5.226962 3.075856 2.809959 20 H 4.830148 5.585305 5.365892 3.436192 2.986895 21 H 5.646552 6.235108 5.693420 4.273025 3.433335 22 H 2.129351 2.662566 4.045834 3.399337 4.538729 23 H 2.140279 2.958086 4.303722 3.017517 4.256189 24 H 2.128180 3.402551 4.598691 2.660807 4.075640 6 7 8 9 10 6 C 0.000000 7 N 2.237244 0.000000 8 C 2.216615 1.388110 0.000000 9 N 1.391397 2.242626 1.358846 0.000000 10 C 2.496415 4.709681 4.332159 3.022371 0.000000 11 O 3.526691 5.389211 5.727926 4.779249 2.791121 12 O 3.648362 3.106370 4.407083 4.666818 5.623623 13 C 3.661222 1.461813 2.536294 3.653559 6.145868 14 C 4.286364 5.104440 6.046793 5.661945 5.022456 15 H 3.270392 2.220366 1.094403 2.170568 5.179203 16 H 3.373371 5.607926 5.308317 4.006213 1.098586 17 H 2.656515 4.697518 4.025601 2.668112 1.097927 18 H 2.984597 5.061468 4.675464 3.430261 1.099304 19 H 4.062517 2.116134 3.328866 4.298124 6.540144 20 H 4.124762 2.117938 3.159193 4.203981 6.521931 21 H 4.318689 2.110494 2.671027 3.976058 6.756305 22 H 4.782796 5.899460 6.719803 6.170507 5.056516 23 H 4.741382 5.511804 6.454056 6.085048 5.366659 24 H 4.825654 5.231768 6.331075 6.145953 5.900085 11 12 13 14 15 11 O 0.000000 12 O 4.601370 0.000000 13 C 6.533993 3.165552 0.000000 14 C 2.756387 2.785352 5.705166 0.000000 15 H 6.787315 5.326419 2.908090 7.122960 0.000000 16 H 2.602045 6.170605 7.023315 5.120873 6.167983 17 H 3.839628 6.154070 6.159112 5.908309 4.710473 18 H 3.017058 5.944893 6.457174 5.299572 5.477529 19 H 6.583304 2.726744 1.099686 5.388765 3.790711 20 H 6.730720 3.201521 1.099649 5.764439 3.508506 21 H 7.450091 4.236114 1.098038 6.765128 2.613279 22 H 2.508057 3.784019 6.614537 1.098794 7.809275 23 H 3.032400 3.174636 6.057957 1.098707 7.513364 24 H 3.794868 2.471864 5.582449 1.098469 7.366645 16 17 18 19 20 16 H 0.000000 17 H 1.782299 0.000000 18 H 1.782064 1.784695 0.000000 19 H 7.304925 6.630055 6.958278 0.000000 20 H 7.435317 6.639596 6.666312 1.776816 0.000000 21 H 7.666900 6.606027 7.088609 1.786929 1.784243 22 H 4.915717 5.983837 5.403409 6.279689 6.763572 23 H 5.520187 6.320360 5.422829 5.847993 5.922563 24 H 6.033936 6.700842 6.252729 5.074917 5.654450 21 22 23 24 21 H 0.000000 22 H 7.642132 0.000000 23 H 7.145622 1.783496 0.000000 24 H 6.634141 1.777890 1.784411 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.342666 -1.113744 -0.122173 2 6 0 -1.865598 0.228826 -0.004289 3 7 0 -0.996807 1.363504 -0.202083 4 6 0 0.069323 -1.391359 -0.031368 5 6 0 0.903151 -0.201698 -0.030171 6 6 0 0.386327 1.098662 -0.078654 7 7 0 2.305368 -0.047379 0.016886 8 6 0 2.591181 1.310933 0.004670 9 7 0 1.431567 2.016758 -0.055069 10 6 0 -1.504436 2.720669 0.083204 11 8 0 -3.062255 0.406685 0.178266 12 8 0 0.461885 -2.547599 0.019385 13 6 0 3.289008 -1.125675 0.098297 14 6 0 -2.305731 -2.236364 -0.020811 15 1 0 3.585863 1.766484 0.032904 16 1 0 -2.465827 2.865764 -0.428231 17 1 0 -0.794161 3.468847 -0.292537 18 1 0 -1.655792 2.889188 1.158919 19 1 0 3.041884 -1.929427 -0.610378 20 1 0 3.306763 -1.561670 1.107664 21 1 0 4.291754 -0.744028 -0.135227 22 1 0 -3.237225 -1.987576 -0.547853 23 1 0 -2.546990 -2.458303 1.027852 24 1 0 -1.884900 -3.139896 -0.482509 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0199055 0.6838303 0.4137142 Leave Link 202 at Thu Jul 16 12:12:38 2026, MaxMem= 13421772800 cpu: 0.0 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 912.8586844895 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1844 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.42D-10 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 103 GePol: Fraction of low-weight points (<1% of avg) = 5.59% GePol: Cavity surface area = 211.506 Ang**2 GePol: Cavity volume = 189.724 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0077117849 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 912.8663962743 Hartrees. Leave Link 301 at Thu Jul 16 12:12:38 2026, MaxMem= 13421772800 cpu: 1.7 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17699 LenP2D= 40700. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 4.52D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:12:38 2026, MaxMem= 13421772800 cpu: 12.9 elap: 0.5 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:12:38 2026, MaxMem= 13421772800 cpu: 1.9 elap: 0.1 (Enter /opt/g16/l401.exe) ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -680.589499840209 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Thu Jul 16 12:12:40 2026, MaxMem= 13421772800 cpu: 40.5 elap: 1.6 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 10201008. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 204. Iteration 1 A*A^-1 deviation from orthogonality is 1.98D-15 for 1540 906. Iteration 1 A^-1*A deviation from unit magnitude is 8.88D-15 for 204. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 1759 992. E= -680.301612675491 DIIS: error= 2.11D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.301612675491 IErMin= 1 ErrMin= 2.11D-02 ErrMax= 2.11D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-01 BMatP= 4.59D-01 IDIUse=3 WtCom= 7.89D-01 WtEn= 2.11D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.180 Goal= None Shift= 0.000 GapD= 0.180 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=3.76D-03 MaxDP=2.46D-01 OVMax= 2.39D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 1.88D-03 CP: 9.90D-01 E= -680.353036142391 Delta-E= -0.051423466900 Rises=F Damp=T DIIS: error= 1.04D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.353036142391 IErMin= 2 ErrMin= 1.04D-02 ErrMax= 1.04D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-01 BMatP= 4.59D-01 IDIUse=3 WtCom= 8.96D-01 WtEn= 1.04D-01 Coeff-Com: 0.265D+00 0.735D+00 Coeff-En: 0.428D+00 0.572D+00 Coeff: 0.282D+00 0.718D+00 Gap= 0.243 Goal= None Shift= 0.000 RMSDP=1.12D-03 MaxDP=9.16D-02 DE=-5.14D-02 OVMax= 2.04D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 7.36D-04 CP: 9.84D-01 5.54D-01 E= -680.594618247871 Delta-E= -0.241582105480 Rises=F Damp=F DIIS: error= 6.37D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -680.594618247871 IErMin= 3 ErrMin= 6.37D-03 ErrMax= 6.37D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.18D-02 BMatP= 1.01D-01 IDIUse=3 WtCom= 9.36D-01 WtEn= 6.37D-02 Coeff-Com: 0.596D-01 0.415D+00 0.526D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.558D-01 0.388D+00 0.556D+00 Gap= 0.182 Goal= None Shift= 0.000 RMSDP=4.05D-04 MaxDP=2.34D-02 DE=-2.42D-01 OVMax= 6.26D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 2.97D-04 CP: 9.87D-01 5.71D-01 6.30D-01 E= -680.633175467172 Delta-E= -0.038557219301 Rises=F Damp=F DIIS: error= 1.97D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -680.633175467172 IErMin= 4 ErrMin= 1.97D-03 ErrMax= 1.97D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-03 BMatP= 5.18D-02 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.97D-02 Coeff-Com: -0.143D-02 0.112D+00 0.301D+00 0.588D+00 Coeff-En: 0.000D+00 0.000D+00 0.940D-01 0.906D+00 Coeff: -0.140D-02 0.110D+00 0.297D+00 0.595D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=1.28D-04 MaxDP=9.61D-03 DE=-3.86D-02 OVMax= 2.23D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 7.30D-05 CP: 9.86D-01 5.68D-01 7.22D-01 7.31D-01 E= -680.638173073285 Delta-E= -0.004997606112 Rises=F Damp=F DIIS: error= 7.44D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.638173073285 IErMin= 5 ErrMin= 7.44D-04 ErrMax= 7.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-04 BMatP= 6.64D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.44D-03 Coeff-Com: -0.659D-02 0.269D-01 0.118D+00 0.335D+00 0.527D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.239D-01 0.976D+00 Coeff: -0.654D-02 0.267D-01 0.117D+00 0.332D+00 0.531D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=4.30D-05 MaxDP=2.76D-03 DE=-5.00D-03 OVMax= 8.00D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.62D-05 CP: 9.86D-01 5.72D-01 7.14D-01 7.67D-01 5.78D-01 E= -680.638723769547 Delta-E= -0.000550696263 Rises=F Damp=F DIIS: error= 2.97D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -680.638723769547 IErMin= 6 ErrMin= 2.97D-04 ErrMax= 2.97D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-05 BMatP= 7.16D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.97D-03 Coeff-Com: -0.359D-02 0.669D-02 0.397D-01 0.131D+00 0.294D+00 0.532D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.358D-02 0.667D-02 0.396D-01 0.131D+00 0.294D+00 0.533D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=9.29D-04 DE=-5.51D-04 OVMax= 2.41D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 9.48D-06 CP: 9.86D-01 5.77D-01 7.19D-01 7.58D-01 6.35D-01 CP: 6.12D-01 E= -680.638767602359 Delta-E= -0.000043832812 Rises=F Damp=F DIIS: error= 9.90D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -680.638767602359 IErMin= 7 ErrMin= 9.90D-05 ErrMax= 9.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.00D-06 BMatP= 5.81D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-02 0.756D-03 0.977D-02 0.392D-01 0.120D+00 0.328D+00 Coeff-Com: 0.503D+00 Coeff: -0.144D-02 0.756D-03 0.977D-02 0.392D-01 0.120D+00 0.328D+00 Coeff: 0.503D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=5.36D-06 MaxDP=3.24D-04 DE=-4.38D-05 OVMax= 8.64D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.59D-06 CP: 9.86D-01 5.76D-01 7.17D-01 7.62D-01 6.32D-01 CP: 7.14D-01 6.92D-01 E= -680.638774139591 Delta-E= -0.000006537232 Rises=F Damp=F DIIS: error= 2.83D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -680.638774139591 IErMin= 8 ErrMin= 2.83D-05 ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.57D-07 BMatP= 8.00D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-03-0.119D-03 0.951D-03 0.596D-02 0.337D-01 0.121D+00 Coeff-Com: 0.251D+00 0.588D+00 Coeff: -0.318D-03-0.119D-03 0.951D-03 0.596D-02 0.337D-01 0.121D+00 Coeff: 0.251D+00 0.588D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=1.33D-06 MaxDP=8.35D-05 DE=-6.54D-06 OVMax= 1.95D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 9.78D-07 CP: 9.86D-01 5.76D-01 7.17D-01 7.62D-01 6.36D-01 CP: 7.03D-01 7.04D-01 7.72D-01 E= -680.638774478028 Delta-E= -0.000000338437 Rises=F Damp=F DIIS: error= 7.31D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -680.638774478028 IErMin= 9 ErrMin= 7.31D-06 ErrMax= 7.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-08 BMatP= 4.57D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.800D-05-0.146D-03-0.501D-03-0.152D-02 0.239D-02 0.149D-01 Coeff-Com: 0.422D-01 0.274D+00 0.668D+00 Coeff: 0.800D-05-0.146D-03-0.501D-03-0.152D-02 0.239D-02 0.149D-01 Coeff: 0.422D-01 0.274D+00 0.668D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=4.02D-07 MaxDP=2.08D-05 DE=-3.38D-07 OVMax= 7.11D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.25D-07 CP: 9.86D-01 5.76D-01 7.17D-01 7.62D-01 6.36D-01 CP: 7.09D-01 7.10D-01 8.41D-01 8.08D-01 E= -680.638774514216 Delta-E= -0.000000036188 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -680.638774514216 IErMin=10 ErrMin= 2.35D-06 ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.59D-09 BMatP= 4.71D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.179D-04-0.809D-04-0.341D-03-0.121D-02-0.156D-03 0.271D-02 Coeff-Com: 0.115D-01 0.135D+00 0.398D+00 0.455D+00 Coeff: 0.179D-04-0.809D-04-0.341D-03-0.121D-02-0.156D-03 0.271D-02 Coeff: 0.115D-01 0.135D+00 0.398D+00 0.455D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=1.14D-07 MaxDP=1.09D-05 DE=-3.62D-08 OVMax= 2.32D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.76D-08 CP: 9.86D-01 5.76D-01 7.17D-01 7.62D-01 6.36D-01 CP: 7.10D-01 7.12D-01 8.45D-01 8.23D-01 6.58D-01 E= -680.638774519429 Delta-E= -0.000000005213 Rises=F Damp=F DIIS: error= 4.91D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -680.638774519429 IErMin=11 ErrMin= 4.91D-07 ErrMax= 4.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-10 BMatP= 6.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.690D-05-0.137D-04-0.101D-03-0.408D-03-0.489D-03-0.118D-02 Coeff-Com: -0.153D-02 0.231D-01 0.861D-01 0.209D+00 0.685D+00 Coeff: 0.690D-05-0.137D-04-0.101D-03-0.408D-03-0.489D-03-0.118D-02 Coeff: -0.153D-02 0.231D-01 0.861D-01 0.209D+00 0.685D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=3.40D-08 MaxDP=2.72D-06 DE=-5.21D-09 OVMax= 8.16D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.42D-08 CP: 9.86D-01 5.76D-01 7.17D-01 7.62D-01 6.36D-01 CP: 7.10D-01 7.12D-01 8.48D-01 8.32D-01 7.16D-01 CP: 8.10D-01 E= -680.638774519738 Delta-E= -0.000000000309 Rises=F Damp=F DIIS: error= 2.42D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -680.638774519738 IErMin=12 ErrMin= 2.42D-07 ErrMax= 2.42D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.98D-11 BMatP= 3.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-05-0.104D-06-0.266D-04-0.119D-03-0.226D-03-0.795D-03 Coeff-Com: -0.169D-02 0.154D-02 0.127D-01 0.676D-01 0.350D+00 0.571D+00 Coeff: 0.147D-05-0.104D-06-0.266D-04-0.119D-03-0.226D-03-0.795D-03 Coeff: -0.169D-02 0.154D-02 0.127D-01 0.676D-01 0.350D+00 0.571D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=1.16D-08 MaxDP=8.29D-07 DE=-3.09D-10 OVMax= 2.21D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.18D-09 CP: 9.86D-01 5.76D-01 7.17D-01 7.62D-01 6.36D-01 CP: 7.10D-01 7.12D-01 8.49D-01 8.33D-01 7.18D-01 CP: 8.66D-01 7.76D-01 E= -680.638774519790 Delta-E= -0.000000000052 Rises=F Damp=F DIIS: error= 8.40D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -680.638774519790 IErMin=13 ErrMin= 8.40D-08 ErrMax= 8.40D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.06D-12 BMatP= 4.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.393D-06 0.217D-05 0.291D-07-0.770D-05-0.479D-04-0.264D-03 Coeff-Com: -0.752D-03-0.265D-02-0.589D-02 0.690D-02 0.979D-01 0.329D+00 Coeff-Com: 0.575D+00 Coeff: -0.393D-06 0.217D-05 0.291D-07-0.770D-05-0.479D-04-0.264D-03 Coeff: -0.752D-03-0.265D-02-0.589D-02 0.690D-02 0.979D-01 0.329D+00 Coeff: 0.575D+00 Gap= 0.181 Goal= None Shift= 0.000 RMSDP=4.53D-09 MaxDP=2.53D-07 DE=-5.18D-11 OVMax= 5.59D-07 Error on total polarization charges = 0.05083 SCF Done: E(RB3LYP) = -680.638774520 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0064 KE= 6.763067545323D+02 PE=-3.413294557292D+03 EE= 1.143482631965D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 4.84 (included in total energy above) Leave Link 502 at Thu Jul 16 12:14:19 2026, MaxMem= 13421772800 cpu: 2450.6 elap: 98.7 (Enter /opt/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.12096 -19.11822 -14.39662 -14.38787 -14.38474 Alpha occ. eigenvalues -- -14.32367 -10.33364 -10.30723 -10.26112 -10.25580 Alpha occ. eigenvalues -- -10.22453 -10.20928 -10.20785 -10.20676 -1.07981 Alpha occ. eigenvalues -- -1.06058 -1.02334 -0.96289 -0.93244 -0.88624 Alpha occ. eigenvalues -- -0.78737 -0.72504 -0.71778 -0.70489 -0.64820 Alpha occ. eigenvalues -- -0.63416 -0.59676 -0.57192 -0.52977 -0.50333 Alpha occ. eigenvalues -- -0.49850 -0.48389 -0.47051 -0.46846 -0.46058 Alpha occ. eigenvalues -- -0.45209 -0.44595 -0.43328 -0.41146 -0.40685 Alpha occ. eigenvalues -- -0.40032 -0.39654 -0.39405 -0.39186 -0.32535 Alpha occ. eigenvalues -- -0.31918 -0.30208 -0.28994 -0.28383 -0.27596 Alpha occ. eigenvalues -- -0.23058 Alpha virt. eigenvalues -- -0.04976 -0.00722 0.01535 0.03867 0.05663 Alpha virt. eigenvalues -- 0.06715 0.07327 0.08282 0.09212 0.09454 Alpha virt. eigenvalues -- 0.10249 0.10678 0.11608 0.12398 0.12482 Alpha virt. eigenvalues -- 0.13238 0.13900 0.14793 0.15493 0.15703 Alpha virt. eigenvalues -- 0.16342 0.17159 0.18253 0.19129 0.19841 Alpha virt. eigenvalues -- 0.20131 0.20981 0.21822 0.23266 0.23670 Alpha virt. eigenvalues -- 0.24170 0.24649 0.25283 0.26804 0.27814 Alpha virt. eigenvalues -- 0.28493 0.28894 0.30751 0.31102 0.31608 Alpha virt. eigenvalues -- 0.31981 0.32653 0.33868 0.34583 0.35520 Alpha virt. eigenvalues -- 0.37207 0.38196 0.38631 0.40010 0.40135 Alpha virt. eigenvalues -- 0.40623 0.41786 0.42562 0.43039 0.43558 Alpha virt. eigenvalues -- 0.44213 0.44990 0.46202 0.46670 0.47203 Alpha virt. eigenvalues -- 0.47346 0.47862 0.48200 0.48841 0.50079 Alpha virt. eigenvalues -- 0.50548 0.51176 0.52045 0.52813 0.53696 Alpha virt. eigenvalues -- 0.54615 0.55242 0.56546 0.56876 0.57368 Alpha virt. eigenvalues -- 0.58059 0.58775 0.59383 0.60658 0.61232 Alpha virt. eigenvalues -- 0.62351 0.64469 0.65311 0.67155 0.67954 Alpha virt. eigenvalues -- 0.69602 0.69732 0.70978 0.72140 0.72452 Alpha virt. eigenvalues -- 0.73355 0.74672 0.75624 0.76381 0.78051 Alpha virt. eigenvalues -- 0.79376 0.80380 0.83446 0.83784 0.84693 Alpha virt. eigenvalues -- 0.87289 0.88077 0.88851 0.89735 0.91322 Alpha virt. eigenvalues -- 0.92691 0.93267 0.94264 0.96428 0.96814 Alpha virt. eigenvalues -- 0.97702 1.00229 1.01247 1.02472 1.03643 Alpha virt. eigenvalues -- 1.04586 1.05383 1.06140 1.07112 1.08549 Alpha virt. eigenvalues -- 1.10652 1.12908 1.16405 1.17623 1.18302 Alpha virt. eigenvalues -- 1.19515 1.20339 1.21545 1.24482 1.29019 Alpha virt. eigenvalues -- 1.31506 1.32158 1.33921 1.35684 1.36487 Alpha virt. eigenvalues -- 1.38244 1.39665 1.40660 1.41168 1.42366 Alpha virt. eigenvalues -- 1.44455 1.47074 1.47648 1.48596 1.49420 Alpha virt. eigenvalues -- 1.50443 1.50715 1.51767 1.52158 1.52765 Alpha virt. eigenvalues -- 1.53632 1.54007 1.55241 1.55826 1.56369 Alpha virt. eigenvalues -- 1.57344 1.58729 1.59095 1.60324 1.61407 Alpha virt. eigenvalues -- 1.62583 1.62875 1.63982 1.65795 1.66395 Alpha virt. eigenvalues -- 1.67783 1.69325 1.70940 1.72647 1.73879 Alpha virt. eigenvalues -- 1.75820 1.76631 1.77876 1.79064 1.80041 Alpha virt. eigenvalues -- 1.81442 1.82685 1.87357 1.88532 1.89688 Alpha virt. eigenvalues -- 1.92332 1.94042 1.94273 1.95458 1.97445 Alpha virt. eigenvalues -- 1.98867 1.99553 2.00747 2.01680 2.03027 Alpha virt. eigenvalues -- 2.03351 2.03799 2.06457 2.07478 2.08732 Alpha virt. eigenvalues -- 2.09949 2.10188 2.11539 2.14346 2.14684 Alpha virt. eigenvalues -- 2.16887 2.18785 2.19912 2.22406 2.23250 Alpha virt. eigenvalues -- 2.24296 2.24587 2.26389 2.28069 2.29872 Alpha virt. eigenvalues -- 2.30683 2.31667 2.32335 2.32927 2.34425 Alpha virt. eigenvalues -- 2.35636 2.37433 2.38411 2.40842 2.41552 Alpha virt. eigenvalues -- 2.42762 2.44641 2.46429 2.47853 2.50321 Alpha virt. eigenvalues -- 2.50747 2.51903 2.53321 2.53951 2.55996 Alpha virt. eigenvalues -- 2.57413 2.57832 2.58978 2.60719 2.62673 Alpha virt. eigenvalues -- 2.63795 2.64711 2.67839 2.68752 2.69961 Alpha virt. eigenvalues -- 2.71338 2.74858 2.76042 2.76751 2.80095 Alpha virt. eigenvalues -- 2.82031 2.83897 2.85658 2.87361 2.88420 Alpha virt. eigenvalues -- 2.90117 2.91225 2.91712 2.92394 2.93934 Alpha virt. eigenvalues -- 2.94293 2.95611 2.97585 2.98383 3.00251 Alpha virt. eigenvalues -- 3.01699 3.03081 3.03808 3.04635 3.06079 Alpha virt. eigenvalues -- 3.07654 3.08296 3.09230 3.09809 3.10733 Alpha virt. eigenvalues -- 3.11514 3.12554 3.13657 3.14555 3.16333 Alpha virt. eigenvalues -- 3.18558 3.19257 3.20005 3.20986 3.21606 Alpha virt. eigenvalues -- 3.22559 3.23981 3.24784 3.26068 3.27301 Alpha virt. eigenvalues -- 3.28077 3.28539 3.29172 3.29768 3.30382 Alpha virt. eigenvalues -- 3.31167 3.33355 3.33427 3.35817 3.36357 Alpha virt. eigenvalues -- 3.37218 3.38427 3.40525 3.41911 3.42950 Alpha virt. eigenvalues -- 3.44318 3.45187 3.47606 3.48607 3.50050 Alpha virt. eigenvalues -- 3.50152 3.50870 3.53474 3.53643 3.55073 Alpha virt. eigenvalues -- 3.56758 3.58605 3.61051 3.62401 3.62649 Alpha virt. eigenvalues -- 3.65371 3.67948 3.69907 3.70234 3.73443 Alpha virt. eigenvalues -- 3.76186 3.79703 3.80309 3.81849 3.85684 Alpha virt. eigenvalues -- 3.86848 3.92538 3.93486 3.95249 4.00041 Alpha virt. eigenvalues -- 4.02869 4.03784 4.05258 4.09118 4.11194 Alpha virt. eigenvalues -- 4.15355 4.15839 4.18317 4.19472 4.20392 Alpha virt. eigenvalues -- 4.21939 4.25542 4.26287 4.28028 4.30111 Alpha virt. eigenvalues -- 4.32999 4.35481 4.36089 4.36607 4.38316 Alpha virt. eigenvalues -- 4.39356 4.40427 4.45964 4.51319 4.58515 Alpha virt. eigenvalues -- 4.66268 4.66955 4.72208 4.74597 4.75943 Alpha virt. eigenvalues -- 4.77937 4.80900 4.82853 4.84272 4.87194 Alpha virt. eigenvalues -- 4.90904 4.96084 4.97708 5.02200 5.02964 Alpha virt. eigenvalues -- 5.03658 5.04771 5.05863 5.08326 5.09929 Alpha virt. eigenvalues -- 5.11470 5.12071 5.13250 5.14712 5.15559 Alpha virt. eigenvalues -- 5.17544 5.18670 5.20653 5.22131 5.22723 Alpha virt. eigenvalues -- 5.25278 5.27376 5.28827 5.31302 5.34286 Alpha virt. eigenvalues -- 5.35137 5.38403 5.40084 5.44972 5.48626 Alpha virt. eigenvalues -- 5.50433 5.51880 5.56083 5.60313 5.62530 Alpha virt. eigenvalues -- 5.63554 5.65211 5.68280 5.70013 5.73351 Alpha virt. eigenvalues -- 5.77711 5.80248 5.88299 5.89457 5.96152 Alpha virt. eigenvalues -- 6.05629 6.07542 6.11556 6.15310 6.22480 Alpha virt. eigenvalues -- 6.30944 6.36199 6.37783 6.41053 6.56208 Alpha virt. eigenvalues -- 6.63751 6.68149 6.79555 6.80622 6.90718 Alpha virt. eigenvalues -- 7.04317 7.06854 7.09311 7.13986 22.33430 Alpha virt. eigenvalues -- 22.35102 22.37896 22.56490 22.88170 23.15472 Alpha virt. eigenvalues -- 23.19749 23.32688 32.32208 32.75358 32.78639 Alpha virt. eigenvalues -- 32.93489 43.88475 43.94322 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.501754 0.405993 -0.064524 0.437324 -0.122350 -0.018361 2 C 0.405993 4.463264 0.405658 -0.049043 -0.005467 -0.065921 3 N -0.064524 0.405658 6.382856 -0.008134 -0.051445 0.394006 4 C 0.437324 -0.049043 -0.008134 4.650364 0.200654 -0.068421 5 C -0.122350 -0.005467 -0.051445 0.200654 5.496154 0.477330 6 C -0.018361 -0.065921 0.394006 -0.068421 0.477330 4.857325 7 N 0.000683 0.000969 0.004013 -0.052672 0.367069 -0.030833 8 C -0.000936 -0.000506 0.007994 -0.004747 -0.120772 -0.133148 9 N 0.000780 0.000761 -0.047817 0.026394 -0.052919 0.466751 10 C 0.004294 -0.045818 0.271730 -0.000163 0.006094 -0.051204 11 O -0.103693 0.621775 -0.102355 0.000413 -0.001080 -0.000564 12 O -0.110612 -0.002041 0.000219 0.665337 -0.119228 0.001332 13 C 0.000055 -0.000116 -0.000140 -0.010347 -0.047535 0.008340 14 C 0.256308 -0.049205 0.003921 -0.044039 0.004298 0.000117 15 H 0.000003 -0.000001 -0.000087 0.000118 0.009663 -0.001941 16 H 0.000530 -0.013507 -0.029317 -0.000235 -0.000440 0.007160 17 H 0.000088 0.007846 -0.023155 -0.000349 0.000697 -0.018913 18 H -0.000160 -0.003977 -0.040848 0.000167 0.000031 0.002514 19 H 0.000084 0.000015 0.000008 -0.008096 -0.007469 0.001735 20 H 0.000001 -0.000002 -0.000041 0.000967 -0.000790 -0.001057 21 H 0.000056 0.000006 0.000005 0.001397 0.007300 -0.000921 22 H -0.026505 -0.015828 0.000167 0.006521 0.001024 -0.000067 23 H -0.039710 -0.002129 -0.000081 -0.000101 -0.001817 0.000181 24 H -0.027909 0.007815 0.000116 -0.016073 0.003460 -0.000083 7 8 9 10 11 12 1 N 0.000683 -0.000936 0.000780 0.004294 -0.103693 -0.110612 2 C 0.000969 -0.000506 0.000761 -0.045818 0.621775 -0.002041 3 N 0.004013 0.007994 -0.047817 0.271730 -0.102355 0.000219 4 C -0.052672 -0.004747 0.026394 -0.000163 0.000413 0.665337 5 C 0.367069 -0.120772 -0.052919 0.006094 -0.001080 -0.119228 6 C -0.030833 -0.133148 0.466751 -0.051204 -0.000564 0.001332 7 N 6.293709 0.451484 -0.150614 -0.000371 -0.000015 -0.004424 8 C 0.451484 4.866784 0.533847 -0.000214 -0.000009 -0.001494 9 N -0.150614 0.533847 6.612084 -0.007772 -0.000212 -0.000346 10 C -0.000371 -0.000214 -0.007772 4.902878 0.001844 0.000044 11 O -0.000015 -0.000009 -0.000212 0.001844 8.033564 -0.000255 12 O -0.004424 -0.001494 -0.000346 0.000044 -0.000255 8.020207 13 C 0.275748 -0.041533 0.002362 0.000034 0.000000 0.001377 14 C -0.000153 0.000037 0.000113 -0.000378 -0.000157 -0.001502 15 H -0.029055 0.409856 -0.020093 -0.000019 -0.000000 -0.000016 16 H 0.000039 0.000046 0.000472 0.399935 0.008689 0.000001 17 H 0.000294 0.000075 0.011410 0.399626 0.001259 0.000002 18 H -0.000047 -0.000123 0.000816 0.411805 0.002808 -0.000003 19 H -0.030557 0.003269 -0.000547 0.000000 0.000000 0.006616 20 H -0.040038 -0.000862 0.000064 -0.000001 0.000000 0.000680 21 H -0.025266 -0.009202 0.000609 -0.000001 0.000000 0.001150 22 H 0.000012 0.000001 0.000004 -0.000155 0.008894 0.000989 23 H -0.000012 -0.000006 -0.000001 0.000036 0.001599 0.001164 24 H 0.000015 0.000013 0.000004 -0.000011 0.001273 0.011271 13 14 15 16 17 18 1 N 0.000055 0.256308 0.000003 0.000530 0.000088 -0.000160 2 C -0.000116 -0.049205 -0.000001 -0.013507 0.007846 -0.003977 3 N -0.000140 0.003921 -0.000087 -0.029317 -0.023155 -0.040848 4 C -0.010347 -0.044039 0.000118 -0.000235 -0.000349 0.000167 5 C -0.047535 0.004298 0.009663 -0.000440 0.000697 0.000031 6 C 0.008340 0.000117 -0.001941 0.007160 -0.018913 0.002514 7 N 0.275748 -0.000153 -0.029055 0.000039 0.000294 -0.000047 8 C -0.041533 0.000037 0.409856 0.000046 0.000075 -0.000123 9 N 0.002362 0.000113 -0.020093 0.000472 0.011410 0.000816 10 C 0.000034 -0.000378 -0.000019 0.399935 0.399626 0.411805 11 O 0.000000 -0.000157 -0.000000 0.008689 0.001259 0.002808 12 O 0.001377 -0.001502 -0.000016 0.000001 0.000002 -0.000003 13 C 4.908429 0.000030 -0.004023 -0.000000 0.000008 -0.000003 14 C 0.000030 4.921491 0.000000 -0.000142 0.000003 0.000011 15 H -0.004023 0.000000 0.418776 -0.000001 -0.000049 0.000002 16 H -0.000000 -0.000142 -0.000001 0.518311 -0.017427 -0.031802 17 H 0.000008 0.000003 -0.000049 -0.017427 0.503090 -0.027058 18 H -0.000003 0.000011 0.000002 -0.031802 -0.027058 0.531600 19 H 0.409561 -0.000039 -0.000012 0.000000 0.000001 -0.000000 20 H 0.408851 -0.000014 0.000181 -0.000000 -0.000001 0.000001 21 H 0.390863 -0.000002 0.000760 -0.000000 -0.000000 -0.000000 22 H -0.000003 0.397280 0.000000 0.000040 0.000000 -0.000022 23 H 0.000005 0.419153 -0.000000 -0.000006 0.000000 -0.000001 24 H -0.000029 0.395138 0.000000 -0.000001 -0.000001 0.000002 19 20 21 22 23 24 1 N 0.000084 0.000001 0.000056 -0.026505 -0.039710 -0.027909 2 C 0.000015 -0.000002 0.000006 -0.015828 -0.002129 0.007815 3 N 0.000008 -0.000041 0.000005 0.000167 -0.000081 0.000116 4 C -0.008096 0.000967 0.001397 0.006521 -0.000101 -0.016073 5 C -0.007469 -0.000790 0.007300 0.001024 -0.001817 0.003460 6 C 0.001735 -0.001057 -0.000921 -0.000067 0.000181 -0.000083 7 N -0.030557 -0.040038 -0.025266 0.000012 -0.000012 0.000015 8 C 0.003269 -0.000862 -0.009202 0.000001 -0.000006 0.000013 9 N -0.000547 0.000064 0.000609 0.000004 -0.000001 0.000004 10 C 0.000000 -0.000001 -0.000001 -0.000155 0.000036 -0.000011 11 O 0.000000 0.000000 0.000000 0.008894 0.001599 0.001273 12 O 0.006616 0.000680 0.001150 0.000989 0.001164 0.011271 13 C 0.409561 0.408851 0.390863 -0.000003 0.000005 -0.000029 14 C -0.000039 -0.000014 -0.000002 0.397280 0.419153 0.395138 15 H -0.000012 0.000181 0.000760 0.000000 -0.000000 0.000000 16 H 0.000000 -0.000000 -0.000000 0.000040 -0.000006 -0.000001 17 H 0.000001 -0.000001 -0.000000 0.000000 0.000000 -0.000001 18 H -0.000000 0.000001 -0.000000 -0.000022 -0.000001 0.000002 19 H 0.518663 -0.034424 -0.019119 0.000002 -0.000006 0.000015 20 H -0.034424 0.530900 -0.023146 -0.000000 0.000001 -0.000000 21 H -0.019119 -0.023146 0.508933 -0.000000 0.000000 -0.000001 22 H 0.000002 -0.000000 -0.000000 0.514809 -0.029934 -0.018258 23 H -0.000006 0.000001 0.000000 -0.029934 0.520151 -0.027716 24 H 0.000015 -0.000000 -0.000001 -0.018258 -0.027716 0.509092 Mulliken charges: 1 1 N -0.093193 2 C 0.339461 3 N -0.102748 4 C 0.272766 5 C -0.042462 6 C 0.174645 7 N -0.029978 8 C 0.040146 9 N -0.376148 10 C -0.292214 11 O -0.473778 12 O -0.470467 13 C -0.301933 14 C -0.302270 15 H 0.215937 16 H 0.157656 17 H 0.162555 18 H 0.154286 19 H 0.160302 20 H 0.158729 21 H 0.166581 22 H 0.161029 23 H 0.159230 24 H 0.161869 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.093193 2 C 0.339461 3 N -0.102748 4 C 0.272766 5 C -0.042462 6 C 0.174645 7 N -0.029978 8 C 0.256082 9 N -0.376148 10 C 0.182283 11 O -0.473778 12 O -0.470467 13 C 0.183679 14 C 0.179858 Electronic spatial extent (au): = 2626.6983 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.1731 Y= 0.9171 Z= 0.0992 Tot= 5.2547 Quadrupole moment (field-independent basis, Debye-Ang): XX= -70.7844 YY= -87.1804 ZZ= -81.1907 XY= 2.5319 XZ= 1.7720 YZ= 0.7961 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.9341 YY= -7.4619 ZZ= -1.4722 XY= 2.5319 XZ= 1.7720 YZ= 0.7961 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 127.3234 YYY= 20.1114 ZZZ= 3.1733 XYY= -33.8597 XXY= -17.1548 XXZ= -4.6709 XZZ= -4.3792 YZZ= -5.0691 YYZ= -0.3832 XYZ= 0.1894 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1818.3822 YYYY= -1433.6780 ZZZZ= -104.3979 XXXY= 63.2339 XXXZ= 27.1117 YYYX= -19.0953 YYYZ= 8.2683 ZZZX= -1.5230 ZZZY= 0.3156 XXYY= -478.4317 XXZZ= -346.2698 YYZZ= -242.8570 XXYZ= -2.7241 YYXZ= 0.4444 ZZXY= -7.7859 N-N= 9.128663962743D+02 E-N=-3.413294551212D+03 KE= 6.763067545323D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 16 12:14:20 2026, MaxMem= 13421772800 cpu: 17.1 elap: 0.8 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17699 LenP2D= 40700. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 248 Leave Link 701 at Thu Jul 16 12:14:21 2026, MaxMem= 13421772800 cpu: 43.5 elap: 1.8 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:14:21 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:14:50 2026, MaxMem= 13421772800 cpu: 715.5 elap: 28.6 (Enter /opt/g16/l716.exe) Dipole = 2.03526064D+00 3.60824487D-01 3.90168827D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.024479407 -0.027185777 0.006225641 2 6 -0.008188150 -0.000714170 -0.009485655 3 7 -0.005478101 0.034383931 0.018684382 4 6 0.005746341 -0.014436390 -0.005374908 5 6 -0.003024875 -0.015799843 -0.000895062 6 6 -0.021670365 0.007361089 -0.001472593 7 7 -0.009121911 -0.014643271 -0.001199251 8 6 0.058557089 0.007742514 -0.006939518 9 7 0.006883155 0.008624507 -0.000525662 10 6 0.006096502 -0.003000255 -0.003486414 11 8 -0.004639544 0.002437879 0.000704172 12 8 -0.000935083 0.006699550 0.001690347 13 6 -0.000883189 0.009494263 0.001916850 14 6 0.001355700 -0.000580104 -0.001297148 15 1 0.011749120 0.007121375 -0.000781656 16 1 -0.005878950 0.004010202 0.003679312 17 1 0.005610700 0.007260371 0.001240197 18 1 -0.001206699 0.003949035 -0.004114803 19 1 -0.002853424 -0.007101686 0.003434362 20 1 -0.000667660 -0.003034293 -0.005047233 21 1 0.007434898 -0.003377506 0.000198601 22 1 -0.008285067 0.000732801 0.004278869 23 1 -0.002898822 -0.001044729 -0.004341745 24 1 -0.003222261 -0.008899494 0.002908914 ------------------------------------------------------------------- Cartesian Forces: Max 0.058557089 RMS 0.011243949 Leave Link 716 at Thu Jul 16 12:14:50 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.038865690 RMS 0.010557667 Search for a local minimum. Step number 1 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10558D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00599 0.00676 0.00874 0.01028 0.01119 Eigenvalues --- 0.01196 0.01282 0.01334 0.01355 0.01493 Eigenvalues --- 0.01608 0.01702 0.01750 0.01913 0.01987 Eigenvalues --- 0.07132 0.07161 0.07302 0.07385 0.07391 Eigenvalues --- 0.07451 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21849 0.23576 0.23737 0.24331 Eigenvalues --- 0.24423 0.24930 0.24937 0.24982 0.24988 Eigenvalues --- 0.24997 0.33717 0.33721 0.33759 0.33816 Eigenvalues --- 0.33825 0.33839 0.33852 0.33900 0.33912 Eigenvalues --- 0.34276 0.34309 0.34937 0.35881 0.36738 Eigenvalues --- 0.36924 0.38552 0.38995 0.40562 0.41236 Eigenvalues --- 0.42729 0.45523 0.47131 0.51449 0.93850 Eigenvalues --- 0.94451 RFO step: Lambda=-3.45769908D-02 EMin= 5.99407385D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.982 Iteration 1 RMS(Cart)= 0.06353064 RMS(Int)= 0.00068664 Iteration 2 RMS(Cart)= 0.00089752 RMS(Int)= 0.00017071 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00017071 ITry= 1 IFail=0 DXMaxC= 2.54D-01 DCOld= 1.00D+10 DXMaxT= 3.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.73185 -0.03359 0.00000 -0.07845 -0.07827 2.65357 R2 2.72477 -0.02313 0.00000 -0.05213 -0.05205 2.67272 R3 2.80167 -0.01623 0.00000 -0.04223 -0.04223 2.75944 R4 2.72633 -0.03887 0.00000 -0.09077 -0.09070 2.63563 R5 2.31208 -0.00521 0.00000 -0.00525 -0.00525 2.30682 R6 2.67143 -0.02946 0.00000 -0.06254 -0.06262 2.60881 R7 2.79077 -0.01203 0.00000 -0.03075 -0.03075 2.76002 R8 2.74535 -0.02337 0.00000 -0.05407 -0.05417 2.69118 R9 2.30947 0.00687 0.00000 0.00689 0.00689 2.31635 R10 2.64588 -0.02352 0.00000 -0.04429 -0.04478 2.60110 R11 2.66729 -0.03088 0.00000 -0.06309 -0.06333 2.60396 R12 2.62936 -0.03681 0.00000 -0.07111 -0.07109 2.55827 R13 2.62315 -0.03699 0.00000 -0.07275 -0.07255 2.55060 R14 2.76243 -0.00479 0.00000 -0.01170 -0.01170 2.75073 R15 2.56785 -0.02721 0.00000 -0.04905 -0.04870 2.51915 R16 2.06812 -0.01267 0.00000 -0.03293 -0.03293 2.03519 R17 2.07603 -0.00787 0.00000 -0.02071 -0.02071 2.05531 R18 2.07478 -0.00836 0.00000 -0.02196 -0.02196 2.05282 R19 2.07738 -0.00511 0.00000 -0.01348 -0.01348 2.06391 R20 2.07811 -0.00804 0.00000 -0.02123 -0.02123 2.05688 R21 2.07803 -0.00579 0.00000 -0.01529 -0.01529 2.06274 R22 2.07499 -0.00718 0.00000 -0.01887 -0.01887 2.05613 R23 2.07642 -0.00855 0.00000 -0.02253 -0.02253 2.05389 R24 2.07626 -0.00516 0.00000 -0.01358 -0.01358 2.06268 R25 2.07581 -0.00867 0.00000 -0.02281 -0.02281 2.05299 A1 2.12693 0.01446 0.00000 0.05305 0.05319 2.18012 A2 2.05180 -0.00776 0.00000 -0.02722 -0.02726 2.02454 A3 2.07833 -0.00668 0.00000 -0.02389 -0.02399 2.05434 A4 2.09602 -0.01022 0.00000 -0.03795 -0.03795 2.05807 A5 2.09552 0.00482 0.00000 0.01863 0.01853 2.11405 A6 2.08875 0.00548 0.00000 0.02090 0.02079 2.10955 A7 2.01515 0.00900 0.00000 0.03311 0.03311 2.04826 A8 2.08207 -0.00980 0.00000 -0.03130 -0.03141 2.05066 A9 2.08474 0.00111 0.00000 0.00820 0.00817 2.09291 A10 1.98716 -0.01101 0.00000 -0.03359 -0.03369 1.95347 A11 2.09362 0.00649 0.00000 0.02023 0.02026 2.11388 A12 2.20229 0.00453 0.00000 0.01350 0.01353 2.21582 A13 2.15153 0.00015 0.00000 0.00140 0.00136 2.15289 A14 2.29128 -0.00023 0.00000 -0.00466 -0.00419 2.28709 A15 1.84037 0.00008 0.00000 0.00326 0.00281 1.84318 A16 2.13906 -0.00218 0.00000 -0.00934 -0.00950 2.12956 A17 2.23047 -0.00854 0.00000 -0.03090 -0.03061 2.19985 A18 1.91233 0.01074 0.00000 0.04074 0.04056 1.95289 A19 1.88730 -0.01397 0.00000 -0.05041 -0.05056 1.83674 A20 2.20147 0.00835 0.00000 0.02990 0.02997 2.23144 A21 2.19414 0.00562 0.00000 0.02045 0.02051 2.21465 A22 1.91023 0.02370 0.00000 0.08326 0.08362 1.99386 A23 2.20711 -0.01741 0.00000 -0.06969 -0.06987 2.13724 A24 2.16583 -0.00629 0.00000 -0.01357 -0.01375 2.15208 A25 1.87452 -0.02055 0.00000 -0.07683 -0.07643 1.79809 A26 1.90948 -0.00048 0.00000 -0.00131 -0.00135 1.90813 A27 1.91533 -0.00507 0.00000 -0.02702 -0.02719 1.88814 A28 1.95761 -0.00268 0.00000 -0.01318 -0.01330 1.94430 A29 1.89316 0.00250 0.00000 0.01189 0.01181 1.90497 A30 1.89106 0.00247 0.00000 0.01514 0.01514 1.90620 A31 1.89599 0.00355 0.00000 0.01594 0.01569 1.91168 A32 1.93054 -0.00144 0.00000 -0.00661 -0.00673 1.92381 A33 1.93312 -0.00007 0.00000 0.00144 0.00140 1.93452 A34 1.92438 -0.00547 0.00000 -0.03004 -0.03019 1.89419 A35 1.88112 0.00228 0.00000 0.01622 0.01621 1.89733 A36 1.89885 0.00250 0.00000 0.00915 0.00892 1.90777 A37 1.89471 0.00250 0.00000 0.01138 0.01131 1.90602 A38 1.92457 -0.00409 0.00000 -0.02043 -0.02061 1.90397 A39 1.93998 0.00017 0.00000 0.00163 0.00160 1.94158 A40 1.92328 -0.00593 0.00000 -0.03091 -0.03112 1.89217 A41 1.89378 0.00264 0.00000 0.01519 0.01518 1.90896 A42 1.88537 0.00461 0.00000 0.02172 0.02135 1.90672 A43 1.89562 0.00295 0.00000 0.01456 0.01450 1.91012 D1 0.33348 -0.00058 0.00000 -0.01925 -0.01905 0.31443 D2 -2.89006 0.00080 0.00000 0.00413 0.00416 -2.88589 D3 -3.05406 -0.00155 0.00000 -0.01413 -0.01391 -3.06797 D4 0.00558 -0.00017 0.00000 0.00925 0.00930 0.01489 D5 -0.16285 -0.00094 0.00000 0.00145 0.00169 -0.16117 D6 2.99409 -0.00130 0.00000 -0.00796 -0.00792 2.98616 D7 -3.05487 0.00013 0.00000 -0.00351 -0.00334 -3.05821 D8 0.10206 -0.00023 0.00000 -0.01292 -0.01295 0.08912 D9 0.69617 -0.00054 0.00000 -0.00177 -0.00188 0.69430 D10 -1.40480 -0.00126 0.00000 -0.00833 -0.00827 -1.41307 D11 2.77596 -0.00113 0.00000 -0.00713 -0.00696 2.76900 D12 -2.68430 0.00161 0.00000 0.01447 0.01427 -2.67003 D13 1.49791 0.00090 0.00000 0.00790 0.00788 1.50579 D14 -0.60451 0.00102 0.00000 0.00910 0.00919 -0.59532 D15 -0.34053 0.00154 0.00000 0.02763 0.02749 -0.31304 D16 -3.01184 0.00037 0.00000 0.00306 0.00299 -3.00885 D17 2.88269 0.00020 0.00000 0.00444 0.00444 2.88713 D18 0.21138 -0.00097 0.00000 -0.02014 -0.02006 0.19132 D19 0.21012 0.00084 0.00000 -0.01354 -0.01399 0.19613 D20 -2.99266 0.00161 0.00000 -0.00080 -0.00151 -2.99416 D21 2.88067 -0.00111 0.00000 -0.00022 0.00005 2.88072 D22 -0.32210 -0.00034 0.00000 0.01252 0.01254 -0.30956 D23 -0.88354 0.00119 0.00000 0.01294 0.01289 -0.87065 D24 -2.95873 0.00147 0.00000 0.01545 0.01542 -2.94330 D25 1.21535 0.00224 0.00000 0.02260 0.02241 1.23776 D26 2.74714 -0.00198 0.00000 -0.01872 -0.01860 2.72855 D27 0.67196 -0.00170 0.00000 -0.01621 -0.01606 0.65590 D28 -1.43715 -0.00093 0.00000 -0.00906 -0.00907 -1.44622 D29 0.02658 -0.00028 0.00000 -0.00077 -0.00090 0.02568 D30 -3.11670 -0.00042 0.00000 -0.00732 -0.00757 -3.12427 D31 -3.13149 0.00011 0.00000 0.00936 0.00943 -3.12205 D32 0.00842 -0.00003 0.00000 0.00282 0.00276 0.01118 D33 -0.05790 0.00026 0.00000 0.00693 0.00694 -0.05095 D34 3.13500 0.00016 0.00000 -0.00178 -0.00193 3.13307 D35 3.08501 0.00037 0.00000 0.01204 0.01217 3.09718 D36 -0.00528 0.00027 0.00000 0.00333 0.00330 -0.00198 D37 -3.13359 -0.00008 0.00000 0.00405 0.00426 -3.12934 D38 -0.01646 -0.00010 0.00000 0.00114 0.00129 -0.01517 D39 0.00654 -0.00020 0.00000 -0.00163 -0.00153 0.00501 D40 3.12367 -0.00022 0.00000 -0.00454 -0.00449 3.11918 D41 -3.08485 -0.00073 0.00000 -0.01447 -0.01419 -3.09904 D42 0.00202 -0.00034 0.00000 -0.00419 -0.00396 -0.00194 D43 -0.00556 -0.00008 0.00000 -0.00120 -0.00126 -0.00681 D44 3.14098 0.00001 0.00000 -0.00108 -0.00113 3.13985 D45 -3.12282 -0.00011 0.00000 0.00152 0.00149 -3.12133 D46 0.02372 -0.00002 0.00000 0.00164 0.00161 0.02533 D47 0.78967 0.00165 0.00000 0.02175 0.02173 0.81140 D48 -1.29490 -0.00022 0.00000 0.00484 0.00494 -1.28997 D49 2.89073 0.00027 0.00000 0.00929 0.00944 2.90017 D50 -2.38055 0.00138 0.00000 0.01744 0.01728 -2.36327 D51 1.81806 -0.00049 0.00000 0.00054 0.00049 1.81854 D52 -0.27949 0.00000 0.00000 0.00499 0.00498 -0.27451 D53 0.00221 0.00027 0.00000 0.00336 0.00327 0.00548 D54 3.13900 0.00015 0.00000 0.00304 0.00295 -3.14123 Item Value Threshold Converged? Maximum Force 0.038866 0.000450 NO RMS Force 0.010558 0.000300 NO Maximum Displacement 0.254138 0.001800 NO RMS Displacement 0.063800 0.001200 NO Predicted change in Energy=-1.894294D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:14:51 2026, MaxMem= 13421772800 cpu: 21.9 elap: 1.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.526475 0.660085 -0.219420 2 6 0 1.672498 -0.736508 -0.215672 3 7 0 0.520613 -1.513858 -0.334516 4 6 0 0.315624 1.348013 0.027478 5 6 0 -0.798631 0.462496 0.076372 6 6 0 -0.687978 -0.901770 -0.068997 7 7 0 -2.140710 0.706931 0.270900 8 6 0 -2.730969 -0.506374 0.235973 9 7 0 -1.889155 -1.518729 0.027213 10 6 0 0.660130 -2.957140 -0.159455 11 8 0 2.776613 -1.255410 -0.172963 12 8 0 0.295955 2.565645 0.167033 13 6 0 -2.790719 1.988492 0.503122 14 6 0 2.764877 1.433207 -0.189131 15 1 0 -3.792616 -0.636439 0.361957 16 1 0 1.476697 -3.317850 -0.780771 17 1 0 -0.265254 -3.428311 -0.478397 18 1 0 0.860633 -3.214617 0.882823 19 1 0 -2.425477 2.729566 -0.205494 20 1 0 -2.594331 2.345686 1.515713 21 1 0 -3.863106 1.861420 0.370069 22 1 0 3.500235 0.951700 -0.828421 23 1 0 3.160239 1.507163 0.825580 24 1 0 2.556958 2.429301 -0.569695 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.404211 0.000000 3 N 2.398132 1.394717 0.000000 4 C 1.414342 2.499091 2.891949 0.000000 5 C 2.352160 2.762133 2.411475 1.424112 0.000000 6 C 2.714005 2.370796 1.380524 2.465370 1.376445 7 N 3.700116 4.106193 3.518675 2.550258 1.377956 8 C 4.437775 4.432546 3.451561 3.572667 2.167513 9 N 4.058891 3.654618 2.436772 3.616526 2.262059 10 C 3.720009 2.441159 1.460539 4.322959 3.725254 11 O 2.287821 1.220719 2.276495 3.588099 3.974386 12 O 2.301019 3.597993 4.116354 1.225762 2.372673 13 C 4.574375 5.278503 4.892138 3.207151 2.545426 14 C 1.460230 2.429333 3.707162 2.460288 3.702885 15 H 5.505607 5.496466 4.456331 4.574666 3.202056 16 H 4.017656 2.649717 2.089887 4.875616 4.494756 17 H 4.471280 3.327117 2.074468 4.838037 3.966187 18 H 4.083087 2.829636 2.118987 4.673996 4.113962 19 H 4.461040 5.367232 5.167470 3.078409 2.804582 20 H 4.778387 5.541069 5.293610 3.417314 2.973658 21 H 5.553223 6.142901 5.577270 4.224067 3.381456 22 H 2.086060 2.562446 3.898854 3.321351 4.420206 23 H 2.116305 2.886458 4.176124 2.958738 4.162366 24 H 2.077188 3.306047 4.444155 2.559175 3.942804 6 7 8 9 10 6 C 0.000000 7 N 2.194056 0.000000 8 C 2.103130 1.349717 0.000000 9 N 1.353780 2.253048 1.333076 0.000000 10 C 2.459700 4.631990 4.202639 2.933041 0.000000 11 O 3.484144 5.312990 5.573307 4.677479 2.715800 12 O 3.612036 3.066421 4.313273 4.634260 5.544401 13 C 3.619731 1.455622 2.509839 3.652383 6.066848 14 C 4.169983 4.980350 5.843544 5.515500 4.868880 15 H 3.145616 2.131134 1.076979 2.124535 5.048215 16 H 3.321127 5.512759 5.161649 3.901108 1.087624 17 H 2.594169 4.602066 3.889446 2.557186 1.086307 18 H 2.941669 4.976047 4.544513 3.342072 1.092172 19 H 4.027920 2.097402 3.280172 4.288333 6.470063 20 H 4.085518 2.107332 3.129002 4.200786 6.443421 21 H 4.231954 2.075892 2.627958 3.929304 6.630127 22 H 4.642543 5.752276 6.487436 5.990047 4.877781 23 H 4.627310 5.389628 6.253663 5.940521 5.210647 24 H 4.677215 5.073582 6.101595 5.975881 5.725382 11 12 13 14 15 11 O 0.000000 12 O 4.568339 0.000000 13 C 6.478825 3.158104 0.000000 14 C 2.688691 2.739497 5.626029 0.000000 15 H 6.619973 5.196899 2.813181 6.898394 0.000000 16 H 2.512543 6.075196 6.929393 4.958023 6.021749 17 H 3.750700 6.054672 6.056658 5.735829 4.576355 18 H 2.936691 5.851722 6.367801 5.135903 5.345188 19 H 6.553078 2.751698 1.088453 5.349821 3.677099 20 H 6.683305 3.197041 1.091557 5.697387 3.414690 21 H 7.354956 4.223144 1.088055 6.665300 2.498866 22 H 2.413418 3.723326 6.513375 1.086873 7.558099 23 H 2.962442 3.123810 5.979094 1.091521 7.290553 24 H 3.712510 2.381910 5.472011 1.086398 7.112231 16 17 18 19 20 16 H 0.000000 17 H 1.771448 0.000000 18 H 1.777003 1.779384 0.000000 19 H 7.220052 6.531500 6.878682 0.000000 20 H 7.343211 6.537592 6.576800 1.771561 0.000000 21 H 7.527467 6.453346 6.952897 1.775310 1.776739 22 H 4.725043 5.786703 5.220541 6.217951 6.676968 23 H 5.356811 6.147622 5.252301 5.810130 5.856149 24 H 5.851603 6.502679 6.069689 5.004744 5.558030 21 22 23 24 21 H 0.000000 22 H 7.515501 0.000000 23 H 7.047010 1.777598 0.000000 24 H 6.513284 1.772008 1.777941 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.76D-02 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.262667 -1.097583 -0.118971 2 6 0 -1.837586 0.179016 -0.011393 3 7 0 -1.007967 1.285945 -0.189361 4 6 0 0.122282 -1.371429 -0.033596 5 6 0 0.901129 -0.179166 -0.034386 6 6 0 0.353153 1.082661 -0.080390 7 7 0 2.265066 0.010574 0.014994 8 6 0 2.437702 1.349142 0.002066 9 7 0 1.303379 2.046696 -0.059767 10 6 0 -1.572374 2.603573 0.090775 11 8 0 -3.036774 0.317780 0.169842 12 8 0 0.537856 -2.523117 0.024761 13 6 0 3.305449 -1.003834 0.101110 14 6 0 -2.185033 -2.225326 -0.020437 15 1 0 3.412202 1.806525 0.034239 16 1 0 -2.524467 2.704472 -0.425234 17 1 0 -0.882635 3.354458 -0.284050 18 1 0 -1.726518 2.751569 1.161838 19 1 0 3.114570 -1.800432 -0.615637 20 1 0 3.344496 -1.435986 1.102718 21 1 0 4.262276 -0.537888 -0.125249 22 1 0 -3.100380 -1.983567 -0.554275 23 1 0 -2.422162 -2.452542 1.020506 24 1 0 -1.719038 -3.091153 -0.482448 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0628457 0.7098424 0.4302320 Leave Link 202 at Thu Jul 16 12:14:51 2026, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 930.3375922490 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1810 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.27D-09 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 91 GePol: Fraction of low-weight points (<1% of avg) = 5.03% GePol: Cavity surface area = 206.321 Ang**2 GePol: Cavity volume = 185.472 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0073593381 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 930.3449515871 Hartrees. Leave Link 301 at Thu Jul 16 12:14:51 2026, MaxMem= 13421772800 cpu: 1.6 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17780 LenP2D= 41087. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.74D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:14:52 2026, MaxMem= 13421772800 cpu: 24.9 elap: 1.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:14:53 2026, MaxMem= 13421772800 cpu: 3.0 elap: 0.2 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine_water.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999866 -0.000230 0.000147 -0.016352 Ang= -1.87 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -680.615668217804 Leave Link 401 at Thu Jul 16 12:14:56 2026, MaxMem= 13421772800 cpu: 72.9 elap: 3.0 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 9828300. Iteration 1 A*A^-1 deviation from unit magnitude is 5.55D-15 for 1809. Iteration 1 A*A^-1 deviation from orthogonality is 2.29D-15 for 1781 721. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1809. Iteration 1 A^-1*A deviation from orthogonality is 1.94D-15 for 867 123. E= -680.650415383416 DIIS: error= 2.12D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.650415383416 IErMin= 1 ErrMin= 2.12D-03 ErrMax= 2.12D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-03 BMatP= 7.53D-03 IDIUse=3 WtCom= 9.79D-01 WtEn= 2.12D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.735 Goal= None Shift= 0.000 GapD= 0.735 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.63D-04 MaxDP=1.02D-02 OVMax= 1.57D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.63D-04 CP: 1.00D+00 E= -680.655928659837 Delta-E= -0.005513276420 Rises=F Damp=F DIIS: error= 7.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.655928659837 IErMin= 2 ErrMin= 7.22D-04 ErrMax= 7.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.40D-04 BMatP= 7.53D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.22D-03 Coeff-Com: 0.145D+00 0.855D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.144D+00 0.856D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=4.73D-03 DE=-5.51D-03 OVMax= 1.33D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.02D-04 CP: 1.00D+00 9.23D-01 E= -680.655758392651 Delta-E= 0.000170267186 Rises=F Damp=F DIIS: error= 9.98D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -680.655928659837 IErMin= 2 ErrMin= 7.22D-04 ErrMax= 9.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-04 BMatP= 7.40D-04 IDIUse=3 WtCom= 2.40D-01 WtEn= 7.60D-01 Coeff-Com: 0.631D-02 0.539D+00 0.455D+00 Coeff-En: 0.000D+00 0.552D+00 0.448D+00 Coeff: 0.152D-02 0.549D+00 0.449D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=6.43D-05 MaxDP=2.79D-03 DE= 1.70D-04 OVMax= 7.32D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.78D-05 CP: 1.00D+00 1.01D+00 5.42D-01 E= -680.656521905271 Delta-E= -0.000763512621 Rises=F Damp=F DIIS: error= 2.38D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -680.656521905271 IErMin= 4 ErrMin= 2.38D-04 ErrMax= 2.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.46D-05 BMatP= 7.40D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.38D-03 Coeff-Com: -0.720D-02 0.257D+00 0.271D+00 0.480D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.718D-02 0.256D+00 0.270D+00 0.481D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.04D-05 MaxDP=1.15D-03 DE=-7.64D-04 OVMax= 1.60D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 1.03D-05 CP: 1.00D+00 1.01D+00 4.83D-01 5.66D-01 E= -680.656572574762 Delta-E= -0.000050669491 Rises=F Damp=F DIIS: error= 5.58D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.656572574762 IErMin= 5 ErrMin= 5.58D-05 ErrMax= 5.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-06 BMatP= 7.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-02 0.747D-01 0.953D-01 0.237D+00 0.596D+00 Coeff: -0.383D-02 0.747D-01 0.953D-01 0.237D+00 0.596D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=3.99D-06 MaxDP=2.24D-04 DE=-5.07D-05 OVMax= 3.72D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 2.59D-06 CP: 1.00D+00 1.01D+00 5.04D-01 5.97D-01 8.29D-01 E= -680.656575127898 Delta-E= -0.000002553136 Rises=F Damp=F DIIS: error= 2.00D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -680.656575127898 IErMin= 6 ErrMin= 2.00D-05 ErrMax= 2.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.37D-07 BMatP= 3.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.899D-03 0.580D-02 0.152D-01 0.624D-01 0.322D+00 0.596D+00 Coeff: -0.899D-03 0.580D-02 0.152D-01 0.624D-01 0.322D+00 0.596D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.38D-06 MaxDP=5.69D-05 DE=-2.55D-06 OVMax= 1.54D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.81D-07 CP: 1.00D+00 1.01D+00 5.05D-01 6.15D-01 8.80D-01 CP: 7.52D-01 E= -680.656575584219 Delta-E= -0.000000456321 Rises=F Damp=F DIIS: error= 3.95D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -680.656575584219 IErMin= 7 ErrMin= 3.95D-06 ErrMax= 3.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.04D-08 BMatP= 5.37D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-03-0.271D-02-0.144D-02 0.105D-01 0.818D-01 0.221D+00 Coeff-Com: 0.691D+00 Coeff: -0.139D-03-0.271D-02-0.144D-02 0.105D-01 0.818D-01 0.221D+00 Coeff: 0.691D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=1.25D-05 DE=-4.56D-07 OVMax= 2.43D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.05D-07 CP: 1.00D+00 1.01D+00 5.05D-01 6.19D-01 8.85D-01 CP: 7.82D-01 9.33D-01 E= -680.656575598042 Delta-E= -0.000000013823 Rises=F Damp=F DIIS: error= 1.53D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -680.656575598042 IErMin= 8 ErrMin= 1.53D-06 ErrMax= 1.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-09 BMatP= 2.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.362D-04-0.207D-02-0.277D-02-0.405D-03 0.910D-02 0.553D-01 Coeff-Com: 0.369D+00 0.572D+00 Coeff: 0.362D-04-0.207D-02-0.277D-02-0.405D-03 0.910D-02 0.553D-01 Coeff: 0.369D+00 0.572D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=6.20D-06 DE=-1.38D-08 OVMax= 2.94D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.30D-08 CP: 1.00D+00 1.01D+00 5.05D-01 6.20D-01 8.89D-01 CP: 7.92D-01 9.71D-01 7.42D-01 E= -680.656575601845 Delta-E= -0.000000003803 Rises=F Damp=F DIIS: error= 4.58D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -680.656575601845 IErMin= 9 ErrMin= 4.58D-07 ErrMax= 4.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 4.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.257D-04-0.720D-03-0.124D-02-0.851D-03-0.261D-02 0.732D-02 Coeff-Com: 0.963D-01 0.248D+00 0.654D+00 Coeff: 0.257D-04-0.720D-03-0.124D-02-0.851D-03-0.261D-02 0.732D-02 Coeff: 0.963D-01 0.248D+00 0.654D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=4.31D-08 MaxDP=1.97D-06 DE=-3.80D-09 OVMax= 6.49D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 1.00D+00 1.01D+00 5.05D-01 6.21D-01 8.90D-01 CP: 7.93D-01 9.82D-01 8.08D-01 8.86D-01 E= -680.656575602092 Delta-E= -0.000000000246 Rises=F Damp=F DIIS: error= 2.83D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -680.656575602092 IErMin=10 ErrMin= 2.83D-07 ErrMax= 2.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-11 BMatP= 2.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-04-0.708D-04-0.287D-03-0.322D-03-0.291D-02-0.454D-02 Coeff-Com: -0.730D-02 0.587D-01 0.408D+00 0.548D+00 Coeff: 0.102D-04-0.708D-04-0.287D-03-0.322D-03-0.291D-02-0.454D-02 Coeff: -0.730D-02 0.587D-01 0.408D+00 0.548D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=8.63D-07 DE=-2.46D-10 OVMax= 4.33D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 8.66D-09 CP: 1.00D+00 1.01D+00 5.05D-01 6.21D-01 8.89D-01 CP: 7.94D-01 9.85D-01 8.22D-01 9.70D-01 6.64D-01 E= -680.656575602114 Delta-E= -0.000000000023 Rises=F Damp=F DIIS: error= 5.54D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -680.656575602114 IErMin=11 ErrMin= 5.54D-08 ErrMax= 5.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.84D-12 BMatP= 7.01D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.324D-05 0.120D-04-0.577D-04-0.871D-04-0.122D-02-0.249D-02 Coeff-Com: -0.964D-02 0.136D-01 0.145D+00 0.273D+00 0.583D+00 Coeff: 0.324D-05 0.120D-04-0.577D-04-0.871D-04-0.122D-02-0.249D-02 Coeff: -0.964D-02 0.136D-01 0.145D+00 0.273D+00 0.583D+00 Gap= 0.187 Goal= None Shift= 0.000 RMSDP=4.43D-09 MaxDP=2.27D-07 DE=-2.27D-11 OVMax= 6.56D-07 Error on total polarization charges = 0.05011 SCF Done: E(RB3LYP) = -680.656575602 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0049 KE= 6.773501371804D+02 PE=-3.448789308747D+03 EE= 1.160437644377D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 4.62 (included in total energy above) Leave Link 502 at Thu Jul 16 12:16:21 2026, MaxMem= 13421772800 cpu: 2112.8 elap: 85.2 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17780 LenP2D= 41087. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 254 Leave Link 701 at Thu Jul 16 12:16:23 2026, MaxMem= 13421772800 cpu: 55.2 elap: 2.4 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:16:23 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:16:58 2026, MaxMem= 13421772800 cpu: 869.5 elap: 35.0 (Enter /opt/g16/l716.exe) Dipole = 2.17552617D+00 5.31679834D-01 9.98653901D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.005106915 -0.007231291 0.005493313 2 6 -0.011440521 0.001275843 -0.007552845 3 7 0.004850324 0.011572768 0.012685028 4 6 0.002700209 -0.011159023 -0.003544424 5 6 0.006759768 0.003492051 -0.000192040 6 6 0.003980362 -0.005235921 -0.006442275 7 7 -0.005777281 -0.008477303 -0.000024250 8 6 -0.003885928 0.001215475 0.000303207 9 7 0.000984218 0.007612678 0.000888579 10 6 0.000253085 -0.003731507 -0.003834314 11 8 0.007834677 -0.002474189 0.000852876 12 8 -0.000204191 0.007596525 0.001246079 13 6 -0.001807282 0.003070066 0.001276529 14 6 0.002415905 0.002622849 -0.002650637 15 1 -0.001067702 0.002389864 0.000397108 16 1 -0.001205664 0.000380590 0.000691549 17 1 0.000849834 -0.000099873 0.000459302 18 1 -0.000244299 0.000770717 -0.000443101 19 1 -0.000563747 -0.001693599 -0.000226501 20 1 0.000354786 -0.001161347 -0.000980957 21 1 0.000644997 -0.000728973 0.000203167 22 1 -0.000602775 0.000615987 0.000939152 23 1 -0.000017919 0.000018527 -0.000518540 24 1 0.000296061 -0.000640912 0.000973996 ------------------------------------------------------------------- Cartesian Forces: Max 0.012685028 RMS 0.004243179 Leave Link 716 at Thu Jul 16 12:16:58 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008167997 RMS 0.002085647 Search for a local minimum. Step number 2 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20856D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.78D-02 DEPred=-1.89D-02 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2971D-01 Trust test= 9.40D-01 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00599 0.00676 0.00874 0.01029 0.01114 Eigenvalues --- 0.01188 0.01282 0.01321 0.01343 0.01457 Eigenvalues --- 0.01608 0.01710 0.01749 0.01918 0.01992 Eigenvalues --- 0.07262 0.07280 0.07410 0.07575 0.07619 Eigenvalues --- 0.07627 0.15821 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16116 0.22230 0.23407 0.24105 0.24435 Eigenvalues --- 0.24794 0.24940 0.24964 0.24972 0.24999 Eigenvalues --- 0.26828 0.33324 0.33719 0.33748 0.33773 Eigenvalues --- 0.33823 0.33830 0.33849 0.33894 0.33907 Eigenvalues --- 0.34287 0.34614 0.35080 0.35314 0.36615 Eigenvalues --- 0.36760 0.37729 0.38956 0.40334 0.41965 Eigenvalues --- 0.42686 0.45469 0.48368 0.52206 0.94175 Eigenvalues --- 0.94744 RFO step: Lambda=-2.95300103D-03 EMin= 5.99366699D-03 Quartic linear search produced a step of 0.01911. Iteration 1 RMS(Cart)= 0.02644332 RMS(Int)= 0.00073555 Iteration 2 RMS(Cart)= 0.00102667 RMS(Int)= 0.00047593 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00047593 ITry= 1 IFail=0 DXMaxC= 1.15D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.65357 -0.00460 -0.00150 -0.01557 -0.01708 2.63650 R2 2.67272 -0.00269 -0.00099 -0.00856 -0.00966 2.66306 R3 2.75944 0.00313 -0.00081 0.00729 0.00649 2.76592 R4 2.63563 -0.00695 -0.00173 -0.02281 -0.02445 2.61118 R5 2.30682 0.00817 -0.00010 0.00857 0.00847 2.31529 R6 2.60881 -0.00181 -0.00120 -0.00779 -0.00888 2.59993 R7 2.76002 0.00224 -0.00059 0.00507 0.00448 2.76450 R8 2.69118 -0.00231 -0.00104 -0.00786 -0.00898 2.68220 R9 2.31635 0.00769 0.00013 0.00859 0.00872 2.32507 R10 2.60110 -0.00148 -0.00086 -0.00492 -0.00575 2.59535 R11 2.60396 0.00758 -0.00121 0.01501 0.01378 2.61774 R12 2.55827 0.00111 -0.00136 -0.00107 -0.00240 2.55588 R13 2.55060 -0.00626 -0.00139 -0.01687 -0.01828 2.53232 R14 2.75073 0.00020 -0.00022 0.00002 -0.00020 2.75052 R15 2.51915 -0.00021 -0.00093 -0.00315 -0.00407 2.51507 R16 2.03519 0.00081 -0.00063 0.00088 0.00025 2.03545 R17 2.05531 -0.00143 -0.00040 -0.00519 -0.00559 2.04972 R18 2.05282 -0.00082 -0.00042 -0.00343 -0.00385 2.04898 R19 2.06391 -0.00065 -0.00026 -0.00255 -0.00280 2.06110 R20 2.05688 -0.00119 -0.00041 -0.00454 -0.00494 2.05194 R21 2.06274 -0.00123 -0.00029 -0.00437 -0.00466 2.05809 R22 2.05613 -0.00057 -0.00036 -0.00257 -0.00293 2.05320 R23 2.05389 -0.00123 -0.00043 -0.00470 -0.00513 2.04876 R24 2.06268 -0.00049 -0.00026 -0.00207 -0.00233 2.06034 R25 2.05299 -0.00098 -0.00044 -0.00397 -0.00441 2.04859 A1 2.18012 0.00172 0.00102 0.01597 0.01605 2.19617 A2 2.02454 0.00048 -0.00052 0.00460 0.00346 2.02800 A3 2.05434 -0.00202 -0.00046 -0.00571 -0.00693 2.04742 A4 2.05807 -0.00152 -0.00073 -0.00789 -0.00937 2.04870 A5 2.11405 -0.00051 0.00035 0.00032 0.00016 2.11421 A6 2.10955 0.00208 0.00040 0.01083 0.01071 2.12026 A7 2.04826 0.00237 0.00063 0.02669 0.02499 2.07325 A8 2.05066 -0.00081 -0.00060 0.01168 0.00841 2.05908 A9 2.09291 -0.00072 0.00016 0.01394 0.01132 2.10423 A10 1.95347 0.00043 -0.00064 0.00336 0.00243 1.95590 A11 2.11388 -0.00006 0.00039 -0.00092 -0.00039 2.11349 A12 2.21582 -0.00037 0.00026 -0.00244 -0.00204 2.21378 A13 2.15289 -0.00240 0.00003 -0.00892 -0.00908 2.14381 A14 2.28709 0.00388 -0.00008 0.01352 0.01352 2.30061 A15 1.84318 -0.00149 0.00005 -0.00466 -0.00454 1.83864 A16 2.12956 -0.00022 -0.00018 -0.00216 -0.00244 2.12713 A17 2.19985 0.00367 -0.00058 0.01354 0.01281 2.21267 A18 1.95289 -0.00344 0.00077 -0.01033 -0.00964 1.94325 A19 1.83674 0.00315 -0.00097 0.01137 0.01036 1.84710 A20 2.23144 0.00051 0.00057 0.00289 0.00349 2.23493 A21 2.21465 -0.00366 0.00039 -0.01433 -0.01392 2.20073 A22 1.99386 -0.00388 0.00160 -0.01479 -0.01319 1.98066 A23 2.13724 -0.00062 -0.00134 -0.00976 -0.01109 2.12614 A24 2.15208 0.00450 -0.00026 0.02455 0.02429 2.17637 A25 1.79809 0.00566 -0.00146 0.01841 0.01701 1.81510 A26 1.90813 0.00020 -0.00003 0.00152 0.00149 1.90962 A27 1.88814 0.00091 -0.00052 0.00486 0.00434 1.89248 A28 1.94430 -0.00116 -0.00025 -0.00844 -0.00869 1.93561 A29 1.90497 -0.00028 0.00023 0.00008 0.00030 1.90527 A30 1.90620 0.00037 0.00029 0.00229 0.00258 1.90878 A31 1.91168 -0.00003 0.00030 -0.00019 0.00011 1.91180 A32 1.92381 -0.00091 -0.00013 -0.00571 -0.00587 1.91795 A33 1.93452 -0.00092 0.00003 -0.00502 -0.00501 1.92951 A34 1.89419 -0.00084 -0.00058 -0.00740 -0.00801 1.88619 A35 1.89733 0.00130 0.00031 0.01053 0.01083 1.90816 A36 1.90777 0.00061 0.00017 0.00282 0.00295 1.91072 A37 1.90602 0.00079 0.00022 0.00493 0.00512 1.91114 A38 1.90397 0.00038 -0.00039 0.00221 0.00181 1.90578 A39 1.94158 -0.00001 0.00003 -0.00107 -0.00104 1.94054 A40 1.89217 0.00033 -0.00059 0.00106 0.00046 1.89262 A41 1.90896 -0.00031 0.00029 -0.00195 -0.00166 1.90729 A42 1.90672 0.00006 0.00041 0.00341 0.00380 1.91052 A43 1.91012 -0.00043 0.00028 -0.00352 -0.00325 1.90687 D1 0.31443 -0.00115 -0.00036 -0.08391 -0.08403 0.23040 D2 -2.88589 -0.00009 0.00008 -0.02065 -0.02086 -2.90676 D3 -3.06797 -0.00055 -0.00027 -0.01204 -0.01148 -3.07945 D4 0.01489 0.00050 0.00018 0.05121 0.05169 0.06658 D5 -0.16117 0.00007 0.00003 0.02102 0.02161 -0.13956 D6 2.98616 0.00011 -0.00015 0.02031 0.02040 3.00657 D7 -3.05821 -0.00086 -0.00006 -0.05331 -0.05301 -3.11122 D8 0.08912 -0.00082 -0.00025 -0.05402 -0.05421 0.03490 D9 0.69430 -0.00058 -0.00004 -0.01959 -0.01940 0.67490 D10 -1.41307 -0.00043 -0.00016 -0.01794 -0.01787 -1.43093 D11 2.76900 -0.00011 -0.00013 -0.01361 -0.01351 2.75549 D12 -2.67003 0.00048 0.00027 0.04989 0.04993 -2.62010 D13 1.50579 0.00063 0.00015 0.05154 0.05147 1.55726 D14 -0.59532 0.00096 0.00018 0.05587 0.05582 -0.53950 D15 -0.31304 0.00155 0.00053 0.10567 0.10643 -0.20660 D16 -3.00885 -0.00020 0.00006 -0.01775 -0.01815 -3.02700 D17 2.88713 0.00059 0.00008 0.04296 0.04340 2.93053 D18 0.19132 -0.00116 -0.00038 -0.08046 -0.08118 0.11014 D19 0.19613 -0.00099 -0.00027 -0.07509 -0.07626 0.11987 D20 -2.99416 -0.00053 -0.00003 -0.04616 -0.04694 -3.04110 D21 2.88072 0.00081 0.00000 0.05095 0.05100 2.93172 D22 -0.30956 0.00127 0.00024 0.07988 0.08031 -0.22925 D23 -0.87065 0.00139 0.00025 0.05990 0.06007 -0.81059 D24 -2.94330 0.00109 0.00029 0.05612 0.05632 -2.88698 D25 1.23776 0.00125 0.00043 0.05836 0.05871 1.29647 D26 2.72855 -0.00122 -0.00036 -0.07014 -0.07041 2.65814 D27 0.65590 -0.00152 -0.00031 -0.07393 -0.07415 0.58175 D28 -1.44622 -0.00136 -0.00017 -0.07168 -0.07177 -1.51799 D29 0.02568 0.00010 -0.00002 0.01080 0.01068 0.03637 D30 -3.12427 -0.00004 -0.00014 -0.00012 -0.00056 -3.12483 D31 -3.12205 0.00006 0.00018 0.01156 0.01198 -3.11007 D32 0.01118 -0.00007 0.00005 0.00064 0.00073 0.01191 D33 -0.05095 0.00051 0.00013 0.01830 0.01810 -0.03286 D34 3.13307 -0.00007 -0.00004 -0.00749 -0.00767 3.12540 D35 3.09718 0.00059 0.00023 0.02677 0.02670 3.12389 D36 -0.00198 0.00002 0.00006 0.00098 0.00094 -0.00104 D37 -3.12934 0.00015 0.00008 0.00902 0.00935 -3.11999 D38 -0.01517 0.00004 0.00002 0.00613 0.00635 -0.00882 D39 0.00501 0.00002 -0.00003 -0.00049 -0.00048 0.00453 D40 3.11918 -0.00009 -0.00009 -0.00337 -0.00349 3.11569 D41 -3.09904 -0.00051 -0.00027 -0.02752 -0.02776 -3.12681 D42 -0.00194 -0.00003 -0.00008 -0.00097 -0.00094 -0.00288 D43 -0.00681 -0.00002 -0.00002 -0.00003 -0.00002 -0.00683 D44 3.13985 -0.00002 -0.00002 -0.00129 -0.00133 3.13851 D45 -3.12133 0.00001 0.00003 0.00246 0.00256 -3.11877 D46 0.02533 0.00000 0.00003 0.00120 0.00125 0.02657 D47 0.81140 0.00069 0.00042 0.04205 0.04247 0.85387 D48 -1.28997 0.00026 0.00009 0.03589 0.03601 -1.25395 D49 2.90017 0.00037 0.00018 0.03754 0.03775 2.93792 D50 -2.36327 0.00067 0.00033 0.03903 0.03932 -2.32395 D51 1.81854 0.00024 0.00001 0.03287 0.03287 1.85141 D52 -0.27451 0.00035 0.00010 0.03453 0.03461 -0.23990 D53 0.00548 0.00004 0.00006 0.00062 0.00060 0.00607 D54 -3.14123 0.00002 0.00006 0.00178 0.00183 -3.13940 Item Value Threshold Converged? Maximum Force 0.008168 0.000450 NO RMS Force 0.002086 0.000300 NO Maximum Displacement 0.114590 0.001800 NO RMS Displacement 0.026487 0.001200 NO Predicted change in Energy=-1.683671D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:16:59 2026, MaxMem= 13421772800 cpu: 1.7 elap: 0.1 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.531057 0.644205 -0.181165 2 6 0 1.681495 -0.742496 -0.211809 3 7 0 0.531042 -1.505327 -0.273877 4 6 0 0.327451 1.338442 0.053988 5 6 0 -0.793012 0.467704 0.085017 6 6 0 -0.681897 -0.894035 -0.054805 7 7 0 -2.145235 0.708641 0.264879 8 6 0 -2.738620 -0.492295 0.227949 9 7 0 -1.889168 -1.497737 0.030803 10 6 0 0.663609 -2.957683 -0.159011 11 8 0 2.791510 -1.260153 -0.179953 12 8 0 0.316854 2.559869 0.201725 13 6 0 -2.806755 1.985295 0.490858 14 6 0 2.766643 1.428668 -0.197054 15 1 0 -3.803486 -0.603440 0.345758 16 1 0 1.468604 -3.298147 -0.801326 17 1 0 -0.265952 -3.413330 -0.481419 18 1 0 0.874711 -3.248935 0.870655 19 1 0 -2.466565 2.712209 -0.240519 20 1 0 -2.592776 2.354736 1.492780 21 1 0 -3.877091 1.834391 0.380851 22 1 0 3.479516 0.957345 -0.864185 23 1 0 3.200452 1.500731 0.800614 24 1 0 2.536213 2.424042 -0.559453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.395174 0.000000 3 N 2.372576 1.381777 0.000000 4 C 1.409230 2.496876 2.869838 0.000000 5 C 2.345911 2.770537 2.403076 1.419360 0.000000 6 C 2.698021 2.373444 1.375824 2.452463 1.373401 7 N 3.703813 4.120303 3.514879 2.560332 1.385247 8 C 4.437245 4.448978 3.459588 3.575283 2.174263 9 N 4.041136 3.657716 2.439324 3.599701 2.251101 10 C 3.704937 2.438429 1.462910 4.314518 3.730224 11 O 2.283709 1.225201 2.275665 3.588734 3.988044 12 O 2.300143 3.597064 4.098524 1.230375 2.371197 13 C 4.589852 5.298960 4.889801 3.229941 2.554007 14 C 1.463662 2.427285 3.689463 2.453736 3.697858 15 H 5.503781 5.515001 4.470512 4.573912 3.205977 16 H 3.991321 2.631389 2.090795 4.850954 4.481310 17 H 4.447807 3.316413 2.078159 4.818519 3.957407 18 H 4.085787 2.846905 2.113819 4.691532 4.148727 19 H 4.501237 5.398353 5.174395 3.127378 2.818609 20 H 4.768019 5.546879 5.270617 3.410381 2.963417 21 H 5.566010 6.155443 5.569024 4.246290 3.386281 22 H 2.088317 2.558893 3.886736 3.305116 4.404001 23 H 2.117642 2.892110 4.161331 2.972865 4.186523 24 H 2.078764 3.298236 4.420657 2.536428 3.914887 6 7 8 9 10 6 C 0.000000 7 N 2.193657 0.000000 8 C 2.114581 1.340044 0.000000 9 N 1.352512 2.233488 1.330920 0.000000 10 C 2.465742 4.638019 4.219364 2.946886 0.000000 11 O 3.494891 5.333431 5.598065 4.691440 2.722134 12 O 3.604548 3.081057 4.318832 4.621679 5.540194 13 C 3.619850 1.455514 2.492432 3.631134 6.074437 14 C 4.160242 4.985816 5.846250 5.503847 4.864594 15 H 3.160572 2.116103 1.077113 2.136253 5.074661 16 H 3.310845 5.500089 5.160711 3.899813 1.084666 17 H 2.588794 4.591221 3.892266 2.562557 1.084271 18 H 2.970699 5.014923 4.590021 3.378028 1.090689 19 H 4.027968 2.091163 3.249972 4.258010 6.477060 20 H 4.074432 2.101824 3.118758 4.180190 6.446259 21 H 4.224142 2.068837 2.594796 3.895825 6.623698 22 H 4.626020 5.742340 6.477610 5.970862 4.873812 23 H 4.641043 5.430542 6.290682 5.957151 5.218612 24 H 4.649789 5.053522 6.078560 5.942453 5.712264 11 12 13 14 15 11 O 0.000000 12 O 4.567513 0.000000 13 C 6.505651 3.189148 0.000000 14 C 2.688990 2.727656 5.643210 0.000000 15 H 6.648429 5.196582 2.777783 6.898601 0.000000 16 H 2.507908 6.053841 6.918323 4.938909 6.030935 17 H 3.751683 6.040319 6.045342 5.720353 4.592804 18 H 2.955190 5.873744 6.410507 5.157458 5.399970 19 H 6.590196 2.822447 1.085838 5.388491 3.622789 20 H 6.697462 3.189804 1.089092 5.695306 3.395921 21 H 7.372988 4.259998 1.086505 6.681152 2.439194 22 H 2.420500 3.702254 6.512298 1.084157 7.546001 23 H 2.958248 3.129789 6.034674 1.090287 7.327317 24 H 3.712477 2.350191 5.462871 1.084067 7.083561 16 17 18 19 20 16 H 0.000000 17 H 1.767566 0.000000 18 H 1.775007 1.776581 0.000000 19 H 7.205861 6.513291 6.923443 0.000000 20 H 7.328903 6.525501 6.619036 1.774272 0.000000 21 H 7.504461 6.428251 6.975653 1.773767 1.776685 22 H 4.707115 5.768695 5.242849 6.230922 6.661886 23 H 5.347405 6.148786 5.288980 5.887845 5.896602 24 H 5.825954 6.475579 6.081814 5.021210 5.524762 21 22 23 24 21 H 0.000000 22 H 7.512589 0.000000 23 H 7.097827 1.773331 0.000000 24 H 6.508635 1.770277 1.772991 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.11D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.267175 -1.080718 -0.093602 2 6 0 -1.844643 0.187188 -0.019729 3 7 0 -1.003057 1.276690 -0.138162 4 6 0 0.110862 -1.365351 -0.016626 5 6 0 0.900601 -0.186098 -0.032749 6 6 0 0.356199 1.074167 -0.072619 7 7 0 2.271681 0.007854 0.005085 8 6 0 2.453592 1.335426 -0.008248 9 7 0 1.317016 2.025985 -0.059957 10 6 0 -1.568342 2.607737 0.082911 11 8 0 -3.050362 0.325340 0.148412 12 8 0 0.517507 -2.524696 0.049560 13 6 0 3.318489 -1.000263 0.085158 14 6 0 -2.190835 -2.215137 -0.046156 15 1 0 3.436961 1.774167 0.017482 16 1 0 -2.503978 2.696551 -0.458568 17 1 0 -0.867772 3.344595 -0.293765 18 1 0 -1.746779 2.783319 1.144483 19 1 0 3.144600 -1.773177 -0.657413 20 1 0 3.340219 -1.450999 1.076362 21 1 0 4.269940 -0.514652 -0.113379 22 1 0 -3.082977 -1.972288 -0.612288 23 1 0 -2.469758 -2.453449 0.980555 24 1 0 -1.702406 -3.073897 -0.492440 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0712267 0.7055990 0.4296898 Leave Link 202 at Thu Jul 16 12:16:59 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 930.9277706262 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1819 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.39D-10 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 105 GePol: Fraction of low-weight points (<1% of avg) = 5.77% GePol: Cavity surface area = 206.297 Ang**2 GePol: Cavity volume = 185.255 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0076762836 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 930.9354469098 Hartrees. Leave Link 301 at Thu Jul 16 12:16:59 2026, MaxMem= 13421772800 cpu: 1.8 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17779 LenP2D= 41090. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.64D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:17:01 2026, MaxMem= 13421772800 cpu: 54.8 elap: 2.4 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:17:01 2026, MaxMem= 13421772800 cpu: 2.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine_water.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.000043 0.000367 0.001557 Ang= 0.18 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -680.619271355588 Leave Link 401 at Thu Jul 16 12:17:04 2026, MaxMem= 13421772800 cpu: 67.1 elap: 2.8 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 9926283. Iteration 1 A*A^-1 deviation from unit magnitude is 6.44D-15 for 203. Iteration 1 A*A^-1 deviation from orthogonality is 2.53D-15 for 1501 840. Iteration 1 A^-1*A deviation from unit magnitude is 6.66D-15 for 227. Iteration 1 A^-1*A deviation from orthogonality is 3.23D-15 for 747 672. E= -680.654699849066 DIIS: error= 1.21D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.654699849066 IErMin= 1 ErrMin= 1.21D-03 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-03 BMatP= 3.06D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.738 Goal= None Shift= 0.000 GapD= 0.738 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.81D-04 MaxDP=7.89D-03 OVMax= 1.61D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.81D-04 CP: 1.00D+00 E= -680.658303306517 Delta-E= -0.003603457451 Rises=F Damp=F DIIS: error= 2.40D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.658303306517 IErMin= 2 ErrMin= 2.40D-04 ErrMax= 2.40D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.79D-05 BMatP= 3.06D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.40D-03 Coeff-Com: -0.277D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.276D-01 0.103D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.05D-05 MaxDP=1.58D-03 DE=-3.60D-03 OVMax= 3.25D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 2.89D-05 CP: 9.99D-01 1.05D+00 E= -680.658272701956 Delta-E= 0.000030604562 Rises=F Damp=F DIIS: error= 4.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -680.658303306517 IErMin= 2 ErrMin= 2.40D-04 ErrMax= 4.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-04 BMatP= 6.79D-05 IDIUse=3 WtCom= 3.33D-01 WtEn= 6.67D-01 Coeff-Com: -0.341D-01 0.624D+00 0.410D+00 Coeff-En: 0.000D+00 0.608D+00 0.392D+00 Coeff: -0.114D-01 0.614D+00 0.398D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=1.30D-03 DE= 3.06D-05 OVMax= 2.50D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 1.06D+00 3.83D-01 E= -680.658363190794 Delta-E= -0.000090488838 Rises=F Damp=F DIIS: error= 8.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -680.658363190794 IErMin= 4 ErrMin= 8.60D-05 ErrMax= 8.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-06 BMatP= 6.79D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.110D-01 0.176D+00 0.226D+00 0.609D+00 Coeff: -0.110D-01 0.176D+00 0.226D+00 0.609D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.63D-06 MaxDP=3.10D-04 DE=-9.05D-05 OVMax= 8.11D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.41D-06 CP: 1.00D+00 1.06D+00 5.08D-01 8.04D-01 E= -680.658368683490 Delta-E= -0.000005492697 Rises=F Damp=F DIIS: error= 2.21D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.658368683490 IErMin= 5 ErrMin= 2.21D-05 ErrMax= 2.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-07 BMatP= 8.18D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.338D-02 0.439D-01 0.901D-01 0.333D+00 0.537D+00 Coeff: -0.338D-02 0.439D-01 0.901D-01 0.333D+00 0.537D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.41D-06 MaxDP=6.94D-05 DE=-5.49D-06 OVMax= 2.62D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.03D-06 CP: 1.00D+00 1.07D+00 5.12D-01 8.56D-01 8.05D-01 E= -680.658369305045 Delta-E= -0.000000621555 Rises=F Damp=F DIIS: error= 5.52D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -680.658369305045 IErMin= 6 ErrMin= 5.52D-06 ErrMax= 5.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.24D-08 BMatP= 7.72D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03-0.493D-02 0.104D-01 0.749D-01 0.230D+00 0.690D+00 Coeff: -0.122D-03-0.493D-02 0.104D-01 0.749D-01 0.230D+00 0.690D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.27D-07 MaxDP=2.54D-05 DE=-6.22D-07 OVMax= 9.22D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.14D-07 CP: 1.00D+00 1.07D+00 5.13D-01 8.77D-01 8.59D-01 CP: 7.78D-01 E= -680.658369338405 Delta-E= -0.000000033360 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -680.658369338405 IErMin= 7 ErrMin= 1.99D-06 ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D-09 BMatP= 4.24D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-03-0.578D-02-0.946D-03 0.202D-01 0.863D-01 0.385D+00 Coeff-Com: 0.515D+00 Coeff: 0.138D-03-0.578D-02-0.946D-03 0.202D-01 0.863D-01 0.385D+00 Coeff: 0.515D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=6.81D-06 DE=-3.34D-08 OVMax= 2.00D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.43D-08 CP: 1.00D+00 1.07D+00 5.14D-01 8.79D-01 8.61D-01 CP: 8.38D-01 7.63D-01 E= -680.658369344294 Delta-E= -0.000000005889 Rises=F Damp=F DIIS: error= 8.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -680.658369344294 IErMin= 8 ErrMin= 8.31D-07 ErrMax= 8.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.66D-10 BMatP= 7.33D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.939D-04-0.258D-02-0.196D-02 0.310D-02 0.190D-01 0.135D+00 Coeff-Com: 0.273D+00 0.574D+00 Coeff: 0.939D-04-0.258D-02-0.196D-02 0.310D-02 0.190D-01 0.135D+00 Coeff: 0.273D+00 0.574D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.95D-08 MaxDP=2.27D-06 DE=-5.89D-09 OVMax= 5.87D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.84D-08 CP: 1.00D+00 1.07D+00 5.14D-01 8.81D-01 8.63D-01 CP: 8.49D-01 7.71D-01 8.61D-01 E= -680.658369344811 Delta-E= -0.000000000517 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -680.658369344811 IErMin= 9 ErrMin= 2.13D-07 ErrMax= 2.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.99D-11 BMatP= 6.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.323D-04-0.570D-03-0.105D-02-0.130D-02-0.306D-02 0.191D-01 Coeff-Com: 0.745D-01 0.307D+00 0.605D+00 Coeff: 0.323D-04-0.570D-03-0.105D-02-0.130D-02-0.306D-02 0.191D-01 Coeff: 0.745D-01 0.307D+00 0.605D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=9.00D-07 DE=-5.17D-10 OVMax= 1.59D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.07D+00 5.14D-01 8.82D-01 8.64D-01 CP: 8.53D-01 7.91D-01 9.10D-01 7.70D-01 E= -680.658369344853 Delta-E= -0.000000000042 Rises=F Damp=F DIIS: error= 7.92D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -680.658369344853 IErMin=10 ErrMin= 7.92D-08 ErrMax= 7.92D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.83D-12 BMatP= 7.99D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.518D-05 0.455D-04-0.270D-03-0.927D-03-0.382D-02-0.674D-02 Coeff-Com: 0.251D-02 0.808D-01 0.311D+00 0.617D+00 Coeff: 0.518D-05 0.455D-04-0.270D-03-0.927D-03-0.382D-02-0.674D-02 Coeff: 0.251D-02 0.808D-01 0.311D+00 0.617D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=7.61D-09 MaxDP=3.97D-07 DE=-4.23D-11 OVMax= 1.21D-06 Error on total polarization charges = 0.05012 SCF Done: E(RB3LYP) = -680.658369345 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0048 KE= 6.774192798797D+02 PE=-3.450005667245D+03 EE= 1.160992571111D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 4.82 (included in total energy above) Leave Link 502 at Thu Jul 16 12:18:23 2026, MaxMem= 13421772800 cpu: 1963.4 elap: 79.3 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17779 LenP2D= 41090. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 254 Leave Link 701 at Thu Jul 16 12:18:26 2026, MaxMem= 13421772800 cpu: 50.1 elap: 2.2 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:18:26 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:18:58 2026, MaxMem= 13421772800 cpu: 793.3 elap: 31.8 (Enter /opt/g16/l716.exe) Dipole = 2.24147063D+00 6.00702691D-01-6.17395955D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000019245 0.000595390 0.001664209 2 6 -0.007322449 0.001129879 0.002234818 3 7 0.001618553 0.001355305 0.005583720 4 6 0.000755831 -0.003592567 -0.002482934 5 6 0.000239312 0.004579000 0.000806258 6 6 0.000555426 -0.003500085 -0.003618098 7 7 0.000707003 0.001025695 0.000523585 8 6 -0.000048782 -0.001147117 -0.000637110 9 7 -0.000237824 -0.003409703 0.000247947 10 6 -0.000658117 -0.000882677 -0.002073390 11 8 0.004480954 -0.002125752 -0.002232831 12 8 -0.000371525 0.003524713 0.000701752 13 6 -0.000105329 0.000951348 0.000427872 14 6 0.000882851 0.001172394 -0.000873447 15 1 -0.000624849 0.000007320 -0.000055668 16 1 0.000377251 -0.000059092 -0.000325910 17 1 -0.000508092 -0.000289960 0.000111815 18 1 0.000077457 0.000106597 0.000187004 19 1 -0.000262383 0.000552386 -0.000688842 20 1 0.000326342 0.000156031 0.000039308 21 1 -0.000447924 -0.000039636 0.000257945 22 1 0.000415707 -0.000326832 -0.000255264 23 1 0.000116782 -0.000152791 0.000260872 24 1 0.000014559 0.000370154 0.000196389 ------------------------------------------------------------------- Cartesian Forces: Max 0.007322449 RMS 0.001810472 Leave Link 716 at Thu Jul 16 12:18:58 2026, MaxMem= 13421772800 cpu: 0.9 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004899512 RMS 0.000948991 Search for a local minimum. Step number 3 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .94899D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.79D-03 DEPred=-1.68D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.25D-01 DXNew= 8.4853D-01 9.7503D-01 Trust test= 1.07D+00 RLast= 3.25D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00585 0.00654 0.00698 0.00905 0.01054 Eigenvalues --- 0.01173 0.01270 0.01282 0.01327 0.01535 Eigenvalues --- 0.01625 0.01710 0.01747 0.01918 0.01997 Eigenvalues --- 0.07274 0.07331 0.07456 0.07546 0.07590 Eigenvalues --- 0.07715 0.15815 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16069 Eigenvalues --- 0.16124 0.23500 0.24171 0.24663 0.24731 Eigenvalues --- 0.24873 0.24959 0.24995 0.24998 0.25396 Eigenvalues --- 0.28492 0.33132 0.33739 0.33749 0.33775 Eigenvalues --- 0.33824 0.33829 0.33861 0.33893 0.33908 Eigenvalues --- 0.34220 0.34419 0.34711 0.35342 0.36642 Eigenvalues --- 0.37107 0.37777 0.39053 0.40738 0.41754 Eigenvalues --- 0.42623 0.48110 0.50775 0.53133 0.91924 Eigenvalues --- 0.94239 RFO step: Lambda=-1.67382001D-03 EMin= 5.84937295D-03 Quartic linear search produced a step of 0.25011. Iteration 1 RMS(Cart)= 0.04301911 RMS(Int)= 0.00195946 Iteration 2 RMS(Cart)= 0.00278663 RMS(Int)= 0.00086541 Iteration 3 RMS(Cart)= 0.00000319 RMS(Int)= 0.00086541 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086541 ITry= 1 IFail=0 DXMaxC= 1.96D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63650 0.00131 -0.00427 -0.00435 -0.00835 2.62815 R2 2.66306 -0.00014 -0.00242 -0.00472 -0.00746 2.65560 R3 2.76592 0.00178 0.00162 0.00550 0.00713 2.77305 R4 2.61118 -0.00112 -0.00612 -0.01466 -0.02011 2.59107 R5 2.31529 0.00490 0.00212 0.00788 0.00999 2.32529 R6 2.59993 -0.00142 -0.00222 -0.00958 -0.01144 2.58849 R7 2.76450 0.00089 0.00112 0.00249 0.00361 2.76811 R8 2.68220 0.00057 -0.00225 -0.00191 -0.00482 2.67738 R9 2.32507 0.00359 0.00218 0.00686 0.00904 2.33411 R10 2.59535 0.00422 -0.00144 0.00770 0.00610 2.60145 R11 2.61774 0.00023 0.00345 0.00073 0.00416 2.62189 R12 2.55588 0.00099 -0.00060 -0.00164 -0.00214 2.55373 R13 2.53232 0.00303 -0.00457 -0.00040 -0.00511 2.52720 R14 2.75052 0.00165 -0.00005 0.00464 0.00459 2.75511 R15 2.51507 0.00156 -0.00102 0.00004 -0.00105 2.51403 R16 2.03545 0.00061 0.00006 0.00050 0.00057 2.03601 R17 2.04972 0.00049 -0.00140 -0.00064 -0.00204 2.04769 R18 2.04898 0.00052 -0.00096 -0.00018 -0.00114 2.04783 R19 2.06110 0.00016 -0.00070 -0.00076 -0.00146 2.05964 R20 2.05194 0.00075 -0.00124 0.00040 -0.00084 2.05110 R21 2.05809 0.00016 -0.00117 -0.00131 -0.00248 2.05561 R22 2.05320 0.00042 -0.00073 -0.00017 -0.00091 2.05229 R23 2.04876 0.00058 -0.00128 -0.00033 -0.00161 2.04715 R24 2.06034 0.00027 -0.00058 -0.00028 -0.00087 2.05948 R25 2.04859 0.00027 -0.00110 -0.00123 -0.00233 2.04626 A1 2.19617 -0.00075 0.00401 0.00336 0.00695 2.20312 A2 2.02800 0.00026 0.00087 0.00328 0.00259 2.03059 A3 2.04742 0.00058 -0.00173 0.00260 -0.00075 2.04666 A4 2.04870 0.00156 -0.00234 -0.00092 -0.00334 2.04537 A5 2.11421 -0.00063 0.00004 0.00010 -0.00259 2.11163 A6 2.12026 -0.00092 0.00268 0.00130 0.00119 2.12145 A7 2.07325 -0.00006 0.00625 0.01127 0.01497 2.08822 A8 2.05908 0.00077 0.00210 0.01390 0.01054 2.06962 A9 2.10423 -0.00033 0.00283 0.01175 0.00909 2.11332 A10 1.95590 -0.00015 0.00061 -0.00073 -0.00034 1.95557 A11 2.11349 0.00051 -0.00010 0.00276 0.00276 2.11625 A12 2.21378 -0.00036 -0.00051 -0.00201 -0.00242 2.21137 A13 2.14381 0.00001 -0.00227 -0.00124 -0.00369 2.14012 A14 2.30061 0.00066 0.00338 0.00578 0.00911 2.30972 A15 1.83864 -0.00067 -0.00114 -0.00447 -0.00539 1.83325 A16 2.12713 -0.00057 -0.00061 -0.00569 -0.00557 2.12155 A17 2.21267 -0.00046 0.00320 0.00048 0.00298 2.21565 A18 1.94325 0.00103 -0.00241 0.00542 0.00273 1.94598 A19 1.84710 -0.00022 0.00259 -0.00127 0.00126 1.84836 A20 2.23493 -0.00025 0.00087 0.00128 0.00218 2.23711 A21 2.20073 0.00047 -0.00348 0.00016 -0.00330 2.19743 A22 1.98066 0.00115 -0.00330 0.00691 0.00353 1.98419 A23 2.12614 -0.00063 -0.00277 -0.00942 -0.01215 2.11399 A24 2.17637 -0.00051 0.00608 0.00250 0.00862 2.18499 A25 1.81510 -0.00129 0.00425 -0.00655 -0.00211 1.81299 A26 1.90962 -0.00010 0.00037 -0.00024 0.00012 1.90974 A27 1.89248 0.00021 0.00108 0.00139 0.00248 1.89496 A28 1.93561 -0.00028 -0.00217 -0.00522 -0.00739 1.92821 A29 1.90527 0.00011 0.00007 0.00245 0.00252 1.90779 A30 1.90878 0.00011 0.00064 0.00166 0.00230 1.91108 A31 1.91180 -0.00004 0.00003 0.00005 0.00008 1.91188 A32 1.91795 0.00039 -0.00147 0.00137 -0.00011 1.91784 A33 1.92951 -0.00017 -0.00125 -0.00227 -0.00353 1.92597 A34 1.88619 0.00006 -0.00200 -0.00323 -0.00525 1.88093 A35 1.90816 -0.00005 0.00271 0.00335 0.00606 1.91422 A36 1.91072 -0.00022 0.00074 -0.00053 0.00019 1.91091 A37 1.91114 -0.00001 0.00128 0.00125 0.00251 1.91365 A38 1.90578 -0.00000 0.00045 -0.00056 -0.00011 1.90567 A39 1.94054 -0.00024 -0.00026 -0.00263 -0.00289 1.93765 A40 1.89262 0.00027 0.00011 0.00105 0.00116 1.89378 A41 1.90729 -0.00005 -0.00042 -0.00105 -0.00147 1.90582 A42 1.91052 0.00010 0.00095 0.00413 0.00507 1.91560 A43 1.90687 -0.00007 -0.00081 -0.00080 -0.00161 1.90526 D1 0.23040 -0.00002 -0.02102 -0.02543 -0.04623 0.18417 D2 -2.90676 -0.00160 -0.00522 -0.14849 -0.15355 -3.06031 D3 -3.07945 0.00060 -0.00287 0.04131 0.03892 -3.04053 D4 0.06658 -0.00098 0.01293 -0.08175 -0.06840 -0.00182 D5 -0.13956 0.00017 0.00540 0.01177 0.01755 -0.12200 D6 3.00657 0.00010 0.00510 0.00676 0.01194 3.01850 D7 -3.11122 -0.00043 -0.01326 -0.05570 -0.06859 3.10337 D8 0.03490 -0.00050 -0.01356 -0.06071 -0.07421 -0.03930 D9 0.67490 -0.00028 -0.00485 -0.01603 -0.02075 0.65415 D10 -1.43093 -0.00007 -0.00447 -0.01268 -0.01701 -1.44795 D11 2.75549 -0.00001 -0.00338 -0.01076 -0.01401 2.74148 D12 -2.62010 0.00016 0.01249 0.04490 0.05725 -2.56285 D13 1.55726 0.00037 0.01287 0.04824 0.06098 1.61824 D14 -0.53950 0.00043 0.01396 0.05016 0.06399 -0.47551 D15 -0.20660 0.00006 0.02662 0.03385 0.06066 -0.14594 D16 -3.02700 -0.00114 -0.00454 -0.09151 -0.09634 -3.12334 D17 2.93053 0.00165 0.01085 0.15736 0.16862 3.09915 D18 0.11014 0.00045 -0.02030 0.03200 0.01162 0.12176 D19 0.11987 -0.00034 -0.01907 -0.03297 -0.05239 0.06748 D20 -3.04110 -0.00015 -0.01174 -0.01812 -0.03028 -3.07138 D21 2.93172 0.00110 0.01275 0.09613 0.10894 3.04067 D22 -0.22925 0.00130 0.02009 0.11098 0.13106 -0.09819 D23 -0.81059 0.00063 0.01502 0.04995 0.06510 -0.74549 D24 -2.88698 0.00044 0.01409 0.04631 0.06052 -2.82646 D25 1.29647 0.00053 0.01468 0.04854 0.06335 1.35982 D26 2.65814 -0.00065 -0.01761 -0.07765 -0.09538 2.56275 D27 0.58175 -0.00084 -0.01855 -0.08129 -0.09996 0.48179 D28 -1.51799 -0.00075 -0.01795 -0.07906 -0.09713 -1.61512 D29 0.03637 -0.00010 0.00267 -0.00896 -0.00648 0.02989 D30 -3.12483 -0.00002 -0.00014 -0.00324 -0.00367 -3.12849 D31 -3.11007 -0.00001 0.00300 -0.00358 -0.00047 -3.11055 D32 0.01191 0.00006 0.00018 0.00214 0.00234 0.01425 D33 -0.03286 0.00027 0.00453 0.02100 0.02523 -0.00763 D34 3.12540 0.00012 -0.00192 0.00827 0.00621 3.13162 D35 3.12389 0.00020 0.00668 0.01649 0.02293 -3.13637 D36 -0.00104 0.00005 0.00024 0.00375 0.00391 0.00287 D37 -3.11999 -0.00014 0.00234 -0.00990 -0.00743 -3.12742 D38 -0.00882 -0.00005 0.00159 -0.00396 -0.00227 -0.01109 D39 0.00453 -0.00008 -0.00012 -0.00491 -0.00499 -0.00047 D40 3.11569 0.00001 -0.00087 0.00102 0.00017 3.11586 D41 -3.12681 -0.00016 -0.00694 -0.01443 -0.02134 3.13504 D42 -0.00288 -0.00000 -0.00024 -0.00099 -0.00116 -0.00405 D43 -0.00683 0.00008 -0.00001 0.00467 0.00468 -0.00215 D44 3.13851 0.00010 -0.00033 0.00634 0.00598 -3.13869 D45 -3.11877 0.00000 0.00064 -0.00115 -0.00045 -3.11922 D46 0.02657 0.00003 0.00031 0.00052 0.00085 0.02742 D47 0.85387 0.00033 0.01062 0.04388 0.05451 0.90838 D48 -1.25395 0.00025 0.00901 0.04027 0.04930 -1.20465 D49 2.93792 0.00033 0.00944 0.04209 0.05155 2.98947 D50 -2.32395 0.00043 0.00984 0.05093 0.06074 -2.26321 D51 1.85141 0.00035 0.00822 0.04732 0.05553 1.90694 D52 -0.23990 0.00042 0.00866 0.04914 0.05778 -0.18213 D53 0.00607 -0.00005 0.00015 -0.00235 -0.00225 0.00382 D54 -3.13940 -0.00008 0.00046 -0.00411 -0.00366 3.14012 Item Value Threshold Converged? Maximum Force 0.004900 0.000450 NO RMS Force 0.000949 0.000300 NO Maximum Displacement 0.195537 0.001800 NO RMS Displacement 0.042886 0.001200 NO Predicted change in Energy=-1.056319D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:18:59 2026, MaxMem= 13421772800 cpu: 21.7 elap: 1.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.536547 0.635332 -0.109933 2 6 0 1.686265 -0.747125 -0.134446 3 7 0 0.541401 -1.500785 -0.170404 4 6 0 0.335572 1.337277 0.089458 5 6 0 -0.787330 0.473667 0.114279 6 6 0 -0.675288 -0.892966 -0.007642 7 7 0 -2.145713 0.711278 0.267069 8 6 0 -2.734436 -0.488833 0.226934 9 7 0 -1.882525 -1.496656 0.058375 10 6 0 0.663188 -2.960532 -0.173467 11 8 0 2.799481 -1.262144 -0.232476 12 8 0 0.325507 2.565235 0.222227 13 6 0 -2.820303 1.988251 0.466729 14 6 0 2.769384 1.425620 -0.204358 15 1 0 -3.803109 -0.588298 0.321068 16 1 0 1.460834 -3.254114 -0.845579 17 1 0 -0.271920 -3.384183 -0.520492 18 1 0 0.879481 -3.327232 0.829861 19 1 0 -2.512409 2.692242 -0.299872 20 1 0 -2.584980 2.390798 1.449504 21 1 0 -3.889487 1.813828 0.390086 22 1 0 3.452775 0.938752 -0.889546 23 1 0 3.247384 1.522226 0.770276 24 1 0 2.518284 2.411065 -0.576351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.390757 0.000000 3 N 2.357322 1.371134 0.000000 4 C 1.405284 2.493839 2.857357 0.000000 5 C 2.340259 2.769633 2.396880 1.416809 0.000000 6 C 2.690423 2.369447 1.369770 2.450561 1.376628 7 N 3.702288 4.119733 3.507875 2.565189 1.387446 8 C 4.429280 4.442961 3.451527 3.574707 2.174930 9 N 4.032834 3.651744 2.434702 3.598902 2.254939 10 C 3.700950 2.438725 1.464821 4.318289 3.739054 11 O 2.282638 1.230490 2.271503 3.596036 3.999812 12 O 2.302493 3.598696 4.090635 1.235156 2.371649 13 C 4.598377 5.305926 4.886754 3.244326 2.559524 14 C 1.467433 2.428757 3.678167 2.453074 3.695667 15 H 5.494994 5.510530 4.466425 4.570576 3.203975 16 H 3.959129 2.615630 2.091741 4.818857 4.457793 17 H 4.426693 3.307203 2.081163 4.799299 3.943550 18 H 4.125150 2.870146 2.109676 4.754121 4.211549 19 H 4.545438 5.430053 5.188834 3.177815 2.840686 20 H 4.743468 5.531636 5.248122 3.389581 2.947841 21 H 5.575008 6.158135 5.561797 4.262465 3.390499 22 H 2.090882 2.555957 3.865825 3.291538 4.382061 23 H 2.118564 2.899236 4.164831 2.996059 4.220039 24 H 2.081966 3.295710 4.401754 2.522014 3.893272 6 7 8 9 10 6 C 0.000000 7 N 2.193448 0.000000 8 C 2.111502 1.337338 0.000000 9 N 1.351377 2.233337 1.330366 0.000000 10 C 2.468572 4.643940 4.220600 2.945731 0.000000 11 O 3.501552 5.347792 5.606541 4.696889 2.729790 12 O 3.607435 3.089675 4.323263 4.626145 5.550199 13 C 3.623193 1.457942 2.490144 3.631908 6.085640 14 C 4.156959 4.989058 5.843216 5.499907 4.865732 15 H 3.159768 2.106841 1.077412 2.140740 5.081325 16 H 3.292442 5.474440 5.137836 3.883792 1.083589 17 H 2.575244 4.572106 3.873717 2.547919 1.083666 18 H 3.007385 5.077213 4.634698 3.402186 1.089916 19 H 4.039076 2.092871 3.232037 4.251114 6.484925 20 H 4.068576 2.100452 3.131979 4.188197 6.466944 21 H 4.220900 2.066761 2.581281 3.885517 6.621099 22 H 4.601505 5.721238 6.447178 5.940975 4.847575 23 H 4.671795 5.476892 6.334174 5.994699 5.259643 24 H 4.630222 5.035226 6.053573 5.919483 5.697171 11 12 13 14 15 11 O 0.000000 12 O 4.579971 0.000000 13 C 6.529619 3.207618 0.000000 14 C 2.688080 2.730061 5.657871 0.000000 15 H 6.659931 5.196154 2.761472 6.894172 0.000000 16 H 2.477058 6.024451 6.894395 4.901365 6.014710 17 H 3.744263 6.025291 6.027595 5.699445 4.581975 18 H 3.013228 5.949561 6.486495 5.218328 5.448603 19 H 6.622529 2.888336 1.085394 5.432384 3.579583 20 H 6.720526 3.163475 1.087782 5.686479 3.410605 21 H 7.388605 4.284736 1.086026 6.696613 2.404669 22 H 2.387986 3.696119 6.503264 1.083304 7.513010 23 H 2.993133 3.150491 6.093123 1.089829 7.373300 24 H 3.699972 2.338754 5.455942 1.082835 7.054187 16 17 18 19 20 16 H 0.000000 17 H 1.767777 0.000000 18 H 1.774940 1.775505 0.000000 19 H 7.172421 6.480078 7.001092 0.000000 20 H 7.314442 6.525454 6.714337 1.776640 0.000000 21 H 7.472406 6.398067 7.026162 1.773132 1.776795 22 H 4.642186 5.718157 5.270372 6.245468 6.635818 23 H 5.349409 6.174498 5.397014 5.974059 5.935676 24 H 5.769311 6.432205 6.131163 5.046125 5.490702 21 22 23 24 21 H 0.000000 22 H 7.504134 0.000000 23 H 7.152937 1.771337 0.000000 24 H 6.507705 1.771743 1.770600 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.08D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.263954 -1.077062 -0.040168 2 6 0 -1.841421 0.185769 0.037249 3 7 0 -1.001402 1.265549 -0.054687 4 6 0 0.110624 -1.365888 0.003868 5 6 0 0.901915 -0.190857 -0.018657 6 6 0 0.354578 1.072060 -0.042483 7 7 0 2.274415 0.011832 -0.005661 8 6 0 2.449224 1.337587 -0.022640 9 7 0 1.311353 2.026401 -0.048319 10 6 0 -1.574470 2.609822 0.046432 11 8 0 -3.063765 0.322249 0.074037 12 8 0 0.519405 -2.530245 0.056604 13 6 0 3.332706 -0.989431 0.049912 14 6 0 -2.189387 -2.215442 -0.072130 15 1 0 3.436399 1.769206 -0.020065 16 1 0 -2.490795 2.655158 -0.530160 17 1 0 -0.862015 3.319976 -0.356584 18 1 0 -1.786628 2.856642 1.086617 19 1 0 3.181289 -1.730230 -0.728786 20 1 0 3.341666 -1.476807 1.022359 21 1 0 4.278652 -0.481238 -0.112497 22 1 0 -3.059923 -1.950184 -0.659797 23 1 0 -2.506227 -2.490001 0.933832 24 1 0 -1.683039 -3.057325 -0.527514 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0734268 0.7039556 0.4288988 Leave Link 202 at Thu Jul 16 12:18:59 2026, MaxMem= 13421772800 cpu: 0.5 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 930.9675613507 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1823 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.34D-08 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 105 GePol: Fraction of low-weight points (<1% of avg) = 5.76% GePol: Cavity surface area = 205.781 Ang**2 GePol: Cavity volume = 185.162 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0079537000 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 930.9755150507 Hartrees. Leave Link 301 at Thu Jul 16 12:18:59 2026, MaxMem= 13421772800 cpu: 1.7 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17771 LenP2D= 41079. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.59D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:18:59 2026, MaxMem= 13421772800 cpu: 13.6 elap: 0.6 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:19:00 2026, MaxMem= 13421772800 cpu: 2.7 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine_water.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000003 0.000362 -0.000837 Ang= -0.10 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -680.619861022155 Leave Link 401 at Thu Jul 16 12:19:02 2026, MaxMem= 13421772800 cpu: 64.5 elap: 2.7 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 9969987. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1814. Iteration 1 A*A^-1 deviation from orthogonality is 2.43D-15 for 1816 1786. Iteration 1 A^-1*A deviation from unit magnitude is 5.11D-15 for 1814. Iteration 1 A^-1*A deviation from orthogonality is 4.95D-15 for 1000 994. E= -680.644925930481 DIIS: error= 3.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.644925930481 IErMin= 1 ErrMin= 3.34D-03 ErrMax= 3.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-02 BMatP= 1.08D-02 IDIUse=3 WtCom= 9.67D-01 WtEn= 3.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.739 Goal= None Shift= 0.000 GapD= 0.739 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.79D-04 MaxDP=1.66D-02 OVMax= 2.94D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.79D-04 CP: 9.99D-01 E= -680.658410118584 Delta-E= -0.013484188103 Rises=F Damp=F DIIS: error= 4.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.658410118584 IErMin= 2 ErrMin= 4.22D-04 ErrMax= 4.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 1.08D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.22D-03 Coeff-Com: -0.455D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.453D-01 0.105D+01 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.25D-05 MaxDP=2.69D-03 DE=-1.35D-02 OVMax= 4.47D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 3.76D-05 CP: 9.99D-01 1.07D+00 E= -680.658411603209 Delta-E= -0.000001484625 Rises=F Damp=F DIIS: error= 4.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -680.658411603209 IErMin= 2 ErrMin= 4.22D-04 ErrMax= 4.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-04 BMatP= 1.81D-04 IDIUse=3 WtCom= 3.11D-01 WtEn= 6.89D-01 Coeff-Com: -0.374D-01 0.614D+00 0.423D+00 Coeff-En: 0.000D+00 0.497D+00 0.503D+00 Coeff: -0.116D-01 0.534D+00 0.478D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=3.05D-05 MaxDP=2.63D-03 DE=-1.48D-06 OVMax= 3.60D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.05D-05 CP: 9.99D-01 1.09D+00 4.17D-01 E= -680.658562496591 Delta-E= -0.000150893382 Rises=F Damp=F DIIS: error= 2.41D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -680.658562496591 IErMin= 4 ErrMin= 2.41D-04 ErrMax= 2.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-05 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.41D-03 Coeff-Com: -0.954D-02 0.140D+00 0.326D+00 0.544D+00 Coeff-En: 0.000D+00 0.000D+00 0.232D+00 0.768D+00 Coeff: -0.951D-02 0.140D+00 0.326D+00 0.544D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=8.46D-04 DE=-1.51D-04 OVMax= 1.73D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.22D-06 CP: 9.99D-01 1.09D+00 6.34D-01 6.77D-01 E= -680.658607006144 Delta-E= -0.000044509552 Rises=F Damp=F DIIS: error= 4.08D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.658607006144 IErMin= 5 ErrMin= 4.08D-05 ErrMax= 4.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-06 BMatP= 6.37D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-02 0.372D-01 0.154D+00 0.305D+00 0.506D+00 Coeff: -0.307D-02 0.372D-01 0.154D+00 0.305D+00 0.506D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.36D-06 MaxDP=1.23D-04 DE=-4.45D-05 OVMax= 3.90D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 9.99D-01 1.09D+00 6.30D-01 7.35D-01 7.05D-01 E= -680.658608461738 Delta-E= -0.000001455594 Rises=F Damp=F DIIS: error= 1.30D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -680.658608461738 IErMin= 6 ErrMin= 1.30D-05 ErrMax= 1.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-07 BMatP= 1.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.107D-03-0.849D-02 0.194D-01 0.597D-01 0.244D+00 0.686D+00 Coeff: 0.107D-03-0.849D-02 0.194D-01 0.597D-01 0.244D+00 0.686D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=5.46D-05 DE=-1.46D-06 OVMax= 1.14D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.35D-07 CP: 9.99D-01 1.09D+00 6.40D-01 7.41D-01 7.93D-01 CP: 6.20D-01 E= -680.658608553479 Delta-E= -0.000000091741 Rises=F Damp=F DIIS: error= 5.45D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -680.658608553479 IErMin= 7 ErrMin= 5.45D-06 ErrMax= 5.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.43D-08 BMatP= 1.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-03-0.782D-02 0.242D-02 0.191D-01 0.120D+00 0.436D+00 Coeff-Com: 0.430D+00 Coeff: 0.259D-03-0.782D-02 0.242D-02 0.191D-01 0.120D+00 0.436D+00 Coeff: 0.430D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=4.24D-07 MaxDP=2.26D-05 DE=-9.17D-08 OVMax= 3.96D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.58D-07 CP: 9.99D-01 1.09D+00 6.39D-01 7.47D-01 7.90D-01 CP: 7.59D-01 5.35D-01 E= -680.658608578128 Delta-E= -0.000000024649 Rises=F Damp=F DIIS: error= 5.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -680.658608578128 IErMin= 8 ErrMin= 5.89D-07 ErrMax= 5.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-10 BMatP= 3.43D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-04-0.148D-02-0.110D-02 0.931D-03 0.117D-01 0.721D-01 Coeff-Com: 0.133D+00 0.784D+00 Coeff: 0.654D-04-0.148D-02-0.110D-02 0.931D-03 0.117D-01 0.721D-01 Coeff: 0.133D+00 0.784D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.01D-08 MaxDP=2.43D-06 DE=-2.46D-08 OVMax= 9.01D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 4.48D-08 CP: 9.99D-01 1.09D+00 6.40D-01 7.48D-01 7.94D-01 CP: 7.61D-01 5.69D-01 9.70D-01 E= -680.658608578429 Delta-E= -0.000000000301 Rises=F Damp=F DIIS: error= 6.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -680.658608578429 IErMin= 8 ErrMin= 5.89D-07 ErrMax= 6.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-10 BMatP= 6.07D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-04 0.619D-05-0.982D-03-0.164D-02-0.696D-02-0.525D-02 Coeff-Com: 0.329D-01 0.487D+00 0.495D+00 Coeff: 0.116D-04 0.619D-05-0.982D-03-0.164D-02-0.696D-02-0.525D-02 Coeff: 0.329D-01 0.487D+00 0.495D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=2.75D-08 MaxDP=1.42D-06 DE=-3.01D-10 OVMax= 5.92D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 9.99D-01 1.09D+00 6.40D-01 7.48D-01 7.94D-01 CP: 7.63D-01 5.78D-01 1.02D+00 5.90D-01 E= -680.658608578627 Delta-E= -0.000000000198 Rises=F Damp=F DIIS: error= 7.96D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -680.658608578627 IErMin=10 ErrMin= 7.96D-08 ErrMax= 7.96D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.47D-12 BMatP= 2.50D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-06 0.137D-03-0.351D-03-0.874D-03-0.423D-02-0.863D-02 Coeff-Com: 0.199D-02 0.137D+00 0.206D+00 0.669D+00 Coeff: -0.494D-06 0.137D-03-0.351D-03-0.874D-03-0.423D-02-0.863D-02 Coeff: 0.199D-02 0.137D+00 0.206D+00 0.669D+00 Gap= 0.190 Goal= None Shift= 0.000 RMSDP=6.32D-09 MaxDP=3.25D-07 DE=-1.98D-10 OVMax= 9.94D-07 Error on total polarization charges = 0.05020 SCF Done: E(RB3LYP) = -680.658608579 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0048 KE= 6.774359453785D+02 PE=-3.450083006549D+03 EE= 1.161012937541D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 4.99 (included in total energy above) Leave Link 502 at Thu Jul 16 12:20:21 2026, MaxMem= 13421772800 cpu: 1954.0 elap: 79.0 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17771 LenP2D= 41079. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 249 Leave Link 701 at Thu Jul 16 12:20:25 2026, MaxMem= 13421772800 cpu: 71.8 elap: 3.2 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:20:25 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:20:58 2026, MaxMem= 13421772800 cpu: 823.4 elap: 33.1 (Enter /opt/g16/l716.exe) Dipole = 2.29357684D+00 6.78592563D-01-6.03734273D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.003499830 0.005209211 0.003213964 2 6 0.000753630 0.001100530 -0.014461915 3 7 -0.000989801 -0.006325833 0.004679236 4 6 -0.000753551 0.001789986 0.001267458 5 6 -0.002441797 0.001380829 0.000723136 6 6 -0.000255084 0.000244115 -0.000459476 7 7 0.003043995 0.004061642 0.000405252 8 6 -0.002254061 -0.001141702 -0.000610501 9 7 -0.000574565 -0.003878501 0.000528863 10 6 -0.000782228 0.000805328 0.000052110 11 8 0.000710223 -0.000940074 0.005738704 12 8 -0.000177049 -0.000859268 -0.000769458 13 6 0.000654335 -0.001283586 -0.000318416 14 6 -0.000189869 -0.000364620 0.001067839 15 1 -0.000397794 -0.001275116 -0.000112672 16 1 0.000983077 -0.000102319 -0.000733251 17 1 -0.000946237 -0.000120768 0.000081488 18 1 0.000204997 -0.000619944 0.000158954 19 1 0.000033851 0.001089098 -0.000714669 20 1 0.000346753 0.000699285 0.000437383 21 1 -0.000810392 0.000279031 0.000333657 22 1 0.000467587 -0.000496168 -0.000752591 23 1 0.000269992 -0.000070329 0.000432795 24 1 -0.000395843 0.000819172 -0.000187891 ------------------------------------------------------------------- Cartesian Forces: Max 0.014461915 RMS 0.002462468 Leave Link 716 at Thu Jul 16 12:20:58 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005051041 RMS 0.001248258 Search for a local minimum. Step number 4 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12483D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.39D-04 DEPred=-1.06D-03 R= 2.26D-01 Trust test= 2.26D-01 RLast= 4.38D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00445 0.00613 0.00688 0.00908 0.00989 Eigenvalues --- 0.01157 0.01278 0.01316 0.01327 0.01597 Eigenvalues --- 0.01700 0.01741 0.01917 0.01997 0.04376 Eigenvalues --- 0.07305 0.07382 0.07478 0.07534 0.07579 Eigenvalues --- 0.07763 0.15926 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16023 0.16107 Eigenvalues --- 0.16165 0.24464 0.24583 0.24754 0.24858 Eigenvalues --- 0.24927 0.24971 0.24982 0.25002 0.25452 Eigenvalues --- 0.28228 0.33672 0.33741 0.33761 0.33823 Eigenvalues --- 0.33829 0.33841 0.33884 0.33906 0.34043 Eigenvalues --- 0.34209 0.34458 0.34971 0.35581 0.36650 Eigenvalues --- 0.37074 0.38168 0.39032 0.40723 0.41732 Eigenvalues --- 0.42741 0.48126 0.49854 0.52190 0.90186 Eigenvalues --- 0.94233 RFO step: Lambda=-1.18810993D-03 EMin= 4.45489250D-03 Quartic linear search produced a step of -0.42337. Iteration 1 RMS(Cart)= 0.02683082 RMS(Int)= 0.00059077 Iteration 2 RMS(Cart)= 0.00071927 RMS(Int)= 0.00027344 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00027344 ITry= 1 IFail=0 DXMaxC= 9.58D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62815 0.00453 0.00353 0.00524 0.00874 2.63689 R2 2.65560 0.00180 0.00316 -0.00088 0.00229 2.65790 R3 2.77305 0.00003 -0.00302 0.00617 0.00316 2.77620 R4 2.59107 0.00487 0.00852 -0.00406 0.00440 2.59547 R5 2.32529 0.00058 -0.00423 0.00804 0.00380 2.32909 R6 2.58849 0.00187 0.00484 -0.00547 -0.00064 2.58785 R7 2.76811 -0.00001 -0.00153 0.00289 0.00136 2.76947 R8 2.67738 0.00193 0.00204 0.00157 0.00367 2.68105 R9 2.33411 -0.00094 -0.00383 0.00582 0.00199 2.33610 R10 2.60145 0.00305 -0.00258 0.01249 0.00989 2.61134 R11 2.62189 -0.00114 -0.00176 -0.00042 -0.00219 2.61970 R12 2.55373 0.00178 0.00091 0.00213 0.00301 2.55674 R13 2.52720 0.00505 0.00216 0.00806 0.01028 2.53748 R14 2.75511 0.00055 -0.00194 0.00591 0.00397 2.75908 R15 2.51403 0.00197 0.00044 0.00338 0.00387 2.51790 R16 2.03601 0.00050 -0.00024 0.00196 0.00172 2.03773 R17 2.04769 0.00121 0.00086 0.00208 0.00294 2.05063 R18 2.04783 0.00084 0.00048 0.00187 0.00236 2.05019 R19 2.05964 0.00039 0.00062 0.00031 0.00093 2.06057 R20 2.05110 0.00122 0.00036 0.00315 0.00350 2.05460 R21 2.05561 0.00073 0.00105 0.00046 0.00151 2.05712 R22 2.05229 0.00073 0.00038 0.00157 0.00195 2.05424 R23 2.04715 0.00100 0.00068 0.00208 0.00276 2.04991 R24 2.05948 0.00050 0.00037 0.00094 0.00131 2.06079 R25 2.04626 0.00090 0.00099 0.00094 0.00192 2.04818 A1 2.20312 -0.00180 -0.00294 -0.00095 -0.00399 2.19913 A2 2.03059 0.00078 -0.00110 0.00245 0.00185 2.03244 A3 2.04666 0.00103 0.00032 0.00293 0.00376 2.05043 A4 2.04537 0.00163 0.00141 0.01035 0.00996 2.05533 A5 2.11163 -0.00016 0.00109 -0.00108 -0.00112 2.11050 A6 2.12145 -0.00103 -0.00051 -0.00256 -0.00420 2.11725 A7 2.08822 -0.00143 -0.00634 0.00560 -0.00052 2.08770 A8 2.06962 0.00167 -0.00446 0.01156 0.00800 2.07762 A9 2.11332 -0.00017 -0.00385 0.00423 0.00129 2.11461 A10 1.95557 0.00088 0.00014 0.00245 0.00228 1.95785 A11 2.11625 -0.00031 -0.00117 0.00141 0.00038 2.11664 A12 2.21137 -0.00057 0.00102 -0.00387 -0.00270 2.20866 A13 2.14012 0.00082 0.00156 0.00143 0.00278 2.14290 A14 2.30972 -0.00129 -0.00386 0.00208 -0.00157 2.30815 A15 1.83325 0.00046 0.00228 -0.00356 -0.00128 1.83197 A16 2.12155 0.00018 0.00236 -0.00352 -0.00143 2.12013 A17 2.21565 -0.00086 -0.00126 -0.00293 -0.00393 2.21172 A18 1.94598 0.00068 -0.00116 0.00640 0.00529 1.95128 A19 1.84836 -0.00031 -0.00053 -0.00189 -0.00246 1.84589 A20 2.23711 -0.00087 -0.00092 -0.00132 -0.00223 2.23488 A21 2.19743 0.00117 0.00140 0.00333 0.00475 2.20218 A22 1.98419 0.00016 -0.00149 0.00724 0.00576 1.98995 A23 2.11399 0.00118 0.00514 -0.00384 0.00129 2.11528 A24 2.18499 -0.00134 -0.00365 -0.00338 -0.00704 2.17795 A25 1.81299 -0.00099 0.00090 -0.00814 -0.00732 1.80566 A26 1.90974 -0.00040 -0.00005 -0.00163 -0.00168 1.90807 A27 1.89496 -0.00042 -0.00105 0.00011 -0.00094 1.89402 A28 1.92821 0.00088 0.00313 -0.00162 0.00151 1.92973 A29 1.90779 0.00038 -0.00107 0.00349 0.00242 1.91021 A30 1.91108 -0.00021 -0.00097 0.00073 -0.00024 1.91083 A31 1.91188 -0.00023 -0.00003 -0.00103 -0.00106 1.91081 A32 1.91784 0.00049 0.00005 0.00357 0.00362 1.92146 A33 1.92597 0.00013 0.00150 -0.00180 -0.00030 1.92567 A34 1.88093 0.00061 0.00222 0.00003 0.00225 1.88319 A35 1.91422 -0.00052 -0.00257 0.00019 -0.00238 1.91185 A36 1.91091 -0.00036 -0.00008 -0.00167 -0.00176 1.90915 A37 1.91365 -0.00034 -0.00106 -0.00033 -0.00139 1.91226 A38 1.90567 -0.00020 0.00005 -0.00106 -0.00101 1.90465 A39 1.93765 0.00006 0.00123 -0.00242 -0.00120 1.93645 A40 1.89378 -0.00022 -0.00049 0.00079 0.00030 1.89409 A41 1.90582 0.00010 0.00062 -0.00079 -0.00016 1.90566 A42 1.91560 0.00017 -0.00215 0.00405 0.00190 1.91750 A43 1.90526 0.00010 0.00068 -0.00047 0.00022 1.90547 D1 0.18417 -0.00214 0.01957 -0.10823 -0.08877 0.09540 D2 -3.06031 0.00258 0.06501 -0.03566 0.02947 -3.03083 D3 -3.04053 -0.00201 -0.01648 -0.04271 -0.05949 -3.10001 D4 -0.00182 0.00271 0.02896 0.02987 0.05875 0.05693 D5 -0.12200 0.00109 -0.00743 0.05473 0.04705 -0.07495 D6 3.01850 0.00103 -0.00505 0.04473 0.03949 3.05799 D7 3.10337 0.00097 0.02904 -0.01131 0.01759 3.12096 D8 -0.03930 0.00091 0.03142 -0.02130 0.01003 -0.02928 D9 0.65415 0.00017 0.00878 -0.00667 0.00207 0.65622 D10 -1.44795 0.00014 0.00720 -0.00348 0.00368 -1.44427 D11 2.74148 0.00012 0.00593 -0.00193 0.00395 2.74544 D12 -2.56285 0.00014 -0.02424 0.05258 0.02839 -2.53446 D13 1.61824 0.00011 -0.02582 0.05578 0.03000 1.64825 D14 -0.47551 0.00009 -0.02709 0.05732 0.03027 -0.44524 D15 -0.14594 0.00186 -0.02568 0.10578 0.08019 -0.06575 D16 -3.12334 0.00142 0.04079 -0.03944 0.00153 -3.12181 D17 3.09915 -0.00294 -0.07139 0.03267 -0.03873 3.06043 D18 0.12176 -0.00338 -0.00492 -0.11255 -0.11739 0.00436 D19 0.06748 -0.00087 0.02218 -0.06230 -0.03976 0.02772 D20 -3.07138 -0.00062 0.01282 -0.04230 -0.02920 -3.10058 D21 3.04067 -0.00024 -0.04612 0.08735 0.04125 3.08192 D22 -0.09819 0.00000 -0.05549 0.10736 0.05181 -0.04638 D23 -0.74549 -0.00000 -0.02756 0.05116 0.02367 -0.72182 D24 -2.82646 0.00003 -0.02562 0.04782 0.02228 -2.80418 D25 1.35982 0.00004 -0.02682 0.04999 0.02325 1.38307 D26 2.56275 -0.00033 0.04038 -0.09639 -0.05608 2.50667 D27 0.48179 -0.00030 0.04232 -0.09972 -0.05748 0.42431 D28 -1.61512 -0.00029 0.04112 -0.09755 -0.05651 -1.67163 D29 0.02989 0.00037 0.00274 -0.00195 0.00068 0.03057 D30 -3.12849 0.00003 0.00155 -0.00629 -0.00475 -3.13324 D31 -3.11055 0.00043 0.00020 0.00871 0.00873 -3.10182 D32 0.01425 0.00009 -0.00099 0.00436 0.00329 0.01755 D33 -0.00763 -0.00039 -0.01068 0.00787 -0.00276 -0.01038 D34 3.13162 -0.00061 -0.00263 -0.00933 -0.01188 3.11974 D35 -3.13637 -0.00012 -0.00971 0.01115 0.00142 -3.13495 D36 0.00287 -0.00033 -0.00166 -0.00604 -0.00771 -0.00483 D37 -3.12742 0.00041 0.00315 0.00303 0.00609 -3.12133 D38 -0.01109 0.00041 0.00096 0.00801 0.00888 -0.00221 D39 -0.00047 0.00012 0.00211 -0.00073 0.00139 0.00092 D40 3.11586 0.00012 -0.00007 0.00425 0.00418 3.12004 D41 3.13504 0.00018 0.00903 -0.00811 0.00097 3.13601 D42 -0.00405 0.00041 0.00049 0.01023 0.01068 0.00663 D43 -0.00215 0.00014 -0.00198 0.00751 0.00551 0.00336 D44 -3.13869 -0.00005 -0.00253 0.00459 0.00207 -3.13663 D45 -3.11922 0.00017 0.00019 0.00277 0.00292 -3.11631 D46 0.02742 -0.00001 -0.00036 -0.00016 -0.00053 0.02689 D47 0.90838 0.00012 -0.02308 0.05538 0.03229 0.94067 D48 -1.20465 0.00037 -0.02087 0.05398 0.03310 -1.17155 D49 2.98947 0.00033 -0.02182 0.05542 0.03359 3.02305 D50 -2.26321 0.00010 -0.02572 0.06120 0.03549 -2.22772 D51 1.90694 0.00034 -0.02351 0.05980 0.03630 1.94324 D52 -0.18213 0.00031 -0.02446 0.06123 0.03679 -0.14534 D53 0.00382 -0.00034 0.00095 -0.01097 -0.00997 -0.00615 D54 3.14012 -0.00013 0.00155 -0.00790 -0.00635 3.13377 Item Value Threshold Converged? Maximum Force 0.005051 0.000450 NO RMS Force 0.001248 0.000300 NO Maximum Displacement 0.095802 0.001800 NO RMS Displacement 0.026803 0.001200 NO Predicted change in Energy=-9.595640D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:20:58 2026, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.539355 0.642281 -0.107762 2 6 0 1.682762 -0.744409 -0.167864 3 7 0 0.540778 -1.507184 -0.146766 4 6 0 0.333612 1.341308 0.081397 5 6 0 -0.788713 0.474038 0.114298 6 6 0 -0.676358 -0.899227 0.009141 7 7 0 -2.145971 0.711518 0.266759 8 6 0 -2.732376 -0.496238 0.244253 9 7 0 -1.880669 -1.509877 0.094385 10 6 0 0.659880 -2.967421 -0.183248 11 8 0 2.799123 -1.263976 -0.221258 12 8 0 0.317742 2.570895 0.208218 13 6 0 -2.820474 1.993802 0.447079 14 6 0 2.775608 1.432027 -0.186765 15 1 0 -3.801409 -0.599965 0.340112 16 1 0 1.432174 -3.247106 -0.892385 17 1 0 -0.290439 -3.382827 -0.501636 18 1 0 0.914224 -3.355751 0.803414 19 1 0 -2.541547 2.677955 -0.350568 20 1 0 -2.555282 2.428699 1.409130 21 1 0 -3.892209 1.815497 0.411218 22 1 0 3.454394 0.960432 -0.889303 23 1 0 3.258718 1.498695 0.788633 24 1 0 2.525677 2.429533 -0.529181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.395381 0.000000 3 N 2.370418 1.373462 0.000000 4 C 1.406498 2.496508 2.865116 0.000000 5 C 2.344679 2.769913 2.400196 1.418751 0.000000 6 C 2.701721 2.370811 1.369430 2.458711 1.381860 7 N 3.704955 4.119201 3.508884 2.565020 1.386286 8 C 4.434843 4.441269 3.447962 3.578182 2.176270 9 N 4.045889 3.654142 2.433427 3.610051 2.264659 10 C 3.716063 2.447102 1.465540 4.329161 3.745743 11 O 2.287731 1.232503 2.272625 3.599702 4.000732 12 O 2.304720 3.604991 4.099572 1.236211 2.372736 13 C 4.598105 5.306137 4.889537 3.241563 2.558999 14 C 1.469102 2.435476 3.692564 2.458350 3.703076 15 H 5.501593 5.509540 4.462587 4.575355 3.206370 16 H 3.969188 2.617483 2.092335 4.817535 4.448895 17 H 4.439006 3.311521 2.082040 4.800711 3.937392 18 H 4.147926 2.890179 2.111753 4.787565 4.247606 19 H 4.566912 5.439737 5.201697 3.199962 2.854081 20 H 4.717871 5.524178 5.243813 3.360208 2.935652 21 H 5.581009 6.161879 5.568028 4.265114 3.394018 22 H 2.092702 2.562350 3.889685 3.290381 4.387226 23 H 2.119712 2.903454 4.159024 3.013502 4.229226 24 H 2.084393 3.303780 4.425360 2.522338 3.901693 6 7 8 9 10 6 C 0.000000 7 N 2.195593 0.000000 8 C 2.108290 1.342778 0.000000 9 N 1.352969 2.243812 1.332414 0.000000 10 C 2.469812 4.648645 4.218637 2.942092 0.000000 11 O 3.502156 5.347401 5.603892 4.696867 2.734874 12 O 3.615192 3.087166 4.325717 4.636666 5.562666 13 C 3.627484 1.460042 2.499840 3.644639 6.092939 14 C 4.170035 4.994673 5.851656 5.514958 4.881748 15 H 3.156746 2.113254 1.078323 2.139524 5.077583 16 H 3.281950 5.460535 5.118857 3.868671 1.085145 17 H 2.564780 4.560383 3.853804 2.528244 1.084914 18 H 3.032380 5.118151 4.667672 3.423653 1.090409 19 H 4.050253 2.098677 3.235078 4.262942 6.492103 20 H 4.070063 2.102678 3.153341 4.206666 6.480050 21 H 4.227658 2.070986 2.591758 3.899332 6.629571 22 H 4.618295 5.723856 6.456234 5.960954 4.871946 23 H 4.673592 5.486589 6.337927 5.995564 5.257824 24 H 4.650103 5.040773 6.066750 5.943372 5.720838 11 12 13 14 15 11 O 0.000000 12 O 4.587803 0.000000 13 C 6.529905 3.199764 0.000000 14 C 2.696326 2.737542 5.659813 0.000000 15 H 6.657558 5.199919 2.775122 6.903894 0.000000 16 H 2.500354 6.025150 6.880865 4.919045 5.993063 17 H 3.756798 6.026656 6.017415 5.716870 4.558484 18 H 2.996385 5.986249 6.533962 5.231445 5.481441 19 H 6.639149 2.915346 1.087247 5.463635 3.578973 20 H 6.705495 3.117158 1.088579 5.653196 3.445060 21 H 7.393044 4.282000 1.087058 6.705551 2.418214 22 H 2.413225 3.692794 6.498287 1.084764 7.522831 23 H 2.977156 3.183682 6.108875 1.090523 7.379088 24 H 3.716396 2.332105 5.451997 1.083851 7.068631 16 17 18 19 20 16 H 0.000000 17 H 1.771581 0.000000 18 H 1.776460 1.776260 0.000000 19 H 7.154745 6.467100 7.048378 0.000000 20 H 7.308320 6.523372 6.772313 1.777317 0.000000 21 H 7.461795 6.389728 7.070885 1.774384 1.777419 22 H 4.668272 5.747865 5.286510 6.260306 6.599606 23 H 5.355812 6.171756 5.390967 6.027562 5.920516 24 H 5.792400 6.458699 6.151593 5.076453 5.438124 21 22 23 24 21 H 0.000000 22 H 7.509665 0.000000 23 H 7.167884 1.772988 0.000000 24 H 6.515416 1.774954 1.772129 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.19D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.264163 -1.085982 -0.037794 2 6 0 -1.841475 0.183839 -0.001014 3 7 0 -1.001477 1.269835 -0.038602 4 6 0 0.113026 -1.369376 -0.002086 5 6 0 0.902897 -0.190969 -0.019860 6 6 0 0.354331 1.077288 -0.031511 7 7 0 2.274146 0.012241 -0.006726 8 6 0 2.445569 1.344028 -0.010082 9 7 0 1.307713 2.037215 -0.020190 10 6 0 -1.576465 2.616421 0.023858 11 8 0 -3.063590 0.321879 0.079260 12 8 0 0.527717 -2.532856 0.048565 13 6 0 3.332441 -0.992795 0.033698 14 6 0 -2.190753 -2.225948 -0.050762 15 1 0 3.431706 1.780262 -0.006328 16 1 0 -2.467994 2.655189 -0.593567 17 1 0 -0.844084 3.321736 -0.354543 18 1 0 -1.834024 2.875662 1.051208 19 1 0 3.199825 -1.707535 -0.774797 20 1 0 3.320676 -1.516296 0.988063 21 1 0 4.283759 -0.481350 -0.089237 22 1 0 -3.053655 -1.975743 -0.658636 23 1 0 -2.522387 -2.470380 0.958947 24 1 0 -1.677802 -3.081813 -0.473976 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0667727 0.7041531 0.4277853 Leave Link 202 at Thu Jul 16 12:20:58 2026, MaxMem= 13421772800 cpu: 0.3 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 929.6335126748 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1834 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.30D-11 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 112 GePol: Fraction of low-weight points (<1% of avg) = 6.11% GePol: Cavity surface area = 206.230 Ang**2 GePol: Cavity volume = 185.643 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0080163589 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 929.6415290336 Hartrees. Leave Link 301 at Thu Jul 16 12:20:58 2026, MaxMem= 13421772800 cpu: 1.7 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17763 LenP2D= 41051. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.67D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:21:00 2026, MaxMem= 13421772800 cpu: 47.2 elap: 2.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:21:00 2026, MaxMem= 13421772800 cpu: 3.1 elap: 0.2 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine_water.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000038 0.000306 -0.000453 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -680.618958922337 Leave Link 401 at Thu Jul 16 12:21:02 2026, MaxMem= 13421772800 cpu: 50.7 elap: 2.0 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 10090668. Iteration 1 A*A^-1 deviation from unit magnitude is 7.66D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.12D-15 for 1806 724. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 1.76D-15 for 1214 471. E= -680.656238277478 DIIS: error= 1.19D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.656238277478 IErMin= 1 ErrMin= 1.19D-03 ErrMax= 1.19D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-03 BMatP= 2.55D-03 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.19D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.737 Goal= None Shift= 0.000 GapD= 0.737 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.71D-04 MaxDP=7.57D-03 OVMax= 1.17D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.71D-04 CP: 9.99D-01 E= -680.659339872849 Delta-E= -0.003101595371 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.659339872849 IErMin= 2 ErrMin= 1.53D-04 ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-05 BMatP= 2.55D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: -0.513D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.512D-01 0.105D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.83D-05 MaxDP=6.12D-04 DE=-3.10D-03 OVMax= 1.46D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.48D-05 CP: 9.99D-01 1.06D+00 E= -680.659364975761 Delta-E= -0.000025102911 Rises=F Damp=F DIIS: error= 1.18D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -680.659364975761 IErMin= 3 ErrMin= 1.18D-04 ErrMax= 1.18D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-05 BMatP= 3.19D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.18D-03 Coeff-Com: -0.287D-01 0.473D+00 0.556D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.287D-01 0.472D+00 0.557D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=9.09D-06 MaxDP=4.99D-04 DE=-2.51D-05 OVMax= 1.30D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 6.99D-06 CP: 9.99D-01 1.07D+00 6.17D-01 E= -680.659376044728 Delta-E= -0.000011068968 Rises=F Damp=F DIIS: error= 5.35D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -680.659376044728 IErMin= 4 ErrMin= 5.35D-05 ErrMax= 5.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.16D-06 BMatP= 1.78D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-01 0.160D+00 0.342D+00 0.508D+00 Coeff: -0.105D-01 0.160D+00 0.342D+00 0.508D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=4.28D-06 MaxDP=2.15D-04 DE=-1.11D-05 OVMax= 5.53D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.85D-06 CP: 9.99D-01 1.07D+00 6.88D-01 5.74D-01 E= -680.659378979195 Delta-E= -0.000002934466 Rises=F Damp=F DIIS: error= 1.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.659378979195 IErMin= 5 ErrMin= 1.19D-05 ErrMax= 1.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-07 BMatP= 4.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-02 0.221D-01 0.108D+00 0.250D+00 0.622D+00 Coeff: -0.188D-02 0.221D-01 0.108D+00 0.250D+00 0.622D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=7.62D-05 DE=-2.93D-06 OVMax= 1.31D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 5.96D-07 CP: 9.99D-01 1.07D+00 7.13D-01 6.65D-01 7.00D-01 E= -680.659379132129 Delta-E= -0.000000152934 Rises=F Damp=F DIIS: error= 5.48D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -680.659379132129 IErMin= 6 ErrMin= 5.48D-06 ErrMax= 5.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-08 BMatP= 2.27D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.728D-04-0.630D-02 0.228D-01 0.858D-01 0.354D+00 0.544D+00 Coeff: 0.728D-04-0.630D-02 0.228D-01 0.858D-01 0.354D+00 0.544D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.86D-07 MaxDP=1.80D-05 DE=-1.53D-07 OVMax= 7.33D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.88D-07 CP: 9.99D-01 1.07D+00 7.15D-01 6.71D-01 7.42D-01 CP: 7.13D-01 E= -680.659379160558 Delta-E= -0.000000028429 Rises=F Damp=F DIIS: error= 1.45D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -680.659379160558 IErMin= 7 ErrMin= 1.45D-06 ErrMax= 1.45D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-09 BMatP= 3.61D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.173D-03-0.514D-02 0.362D-02 0.262D-01 0.137D+00 0.283D+00 Coeff-Com: 0.555D+00 Coeff: 0.173D-03-0.514D-02 0.362D-02 0.262D-01 0.137D+00 0.283D+00 Coeff: 0.555D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=5.72D-06 DE=-2.84D-08 OVMax= 1.93D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.95D-08 CP: 9.99D-01 1.07D+00 7.14D-01 6.70D-01 7.62D-01 CP: 7.38D-01 6.65D-01 E= -680.659379162591 Delta-E= -0.000000002033 Rises=F Damp=F DIIS: error= 3.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -680.659379162591 IErMin= 8 ErrMin= 3.70D-07 ErrMax= 3.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-10 BMatP= 2.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.795D-04-0.200D-02 0.800D-04 0.654D-02 0.410D-01 0.971D-01 Coeff-Com: 0.262D+00 0.596D+00 Coeff: 0.795D-04-0.200D-02 0.800D-04 0.654D-02 0.410D-01 0.971D-01 Coeff: 0.262D+00 0.596D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=2.24D-08 MaxDP=1.21D-06 DE=-2.03D-09 OVMax= 4.70D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.71D-08 CP: 9.99D-01 1.07D+00 7.14D-01 6.71D-01 7.64D-01 CP: 7.38D-01 7.14D-01 8.68D-01 E= -680.659379162676 Delta-E= -0.000000000085 Rises=F Damp=F DIIS: error= 1.55D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -680.659379162676 IErMin= 9 ErrMin= 1.55D-07 ErrMax= 1.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-11 BMatP= 1.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.113D-04-0.123D-03-0.623D-03-0.129D-02-0.306D-02 0.114D-02 Coeff-Com: 0.451D-01 0.349D+00 0.609D+00 Coeff: 0.113D-04-0.123D-03-0.623D-03-0.129D-02-0.306D-02 0.114D-02 Coeff: 0.451D-01 0.349D+00 0.609D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=5.66D-07 DE=-8.46D-11 OVMax= 1.36D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 6.31D-09 CP: 9.99D-01 1.07D+00 7.15D-01 6.71D-01 7.64D-01 CP: 7.45D-01 7.22D-01 9.36D-01 7.10D-01 E= -680.659379162717 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 5.08D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -680.659379162717 IErMin=10 ErrMin= 5.08D-08 ErrMax= 5.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-12 BMatP= 3.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.249D-06 0.100D-03-0.357D-03-0.130D-02-0.519D-02-0.755D-02 Coeff-Com: 0.226D-02 0.144D+00 0.347D+00 0.521D+00 Coeff: -0.249D-06 0.100D-03-0.357D-03-0.130D-02-0.519D-02-0.755D-02 Coeff: 0.226D-02 0.144D+00 0.347D+00 0.521D+00 Gap= 0.188 Goal= None Shift= 0.000 RMSDP=3.39D-09 MaxDP=1.69D-07 DE=-4.07D-11 OVMax= 4.40D-07 Error on total polarization charges = 0.05023 SCF Done: E(RB3LYP) = -680.659379163 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0049 KE= 6.773377211218D+02 PE=-3.447353152629D+03 EE= 1.159714523311D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 5.03 (included in total energy above) Leave Link 502 at Thu Jul 16 12:22:20 2026, MaxMem= 13421772800 cpu: 1912.5 elap: 77.2 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17763 LenP2D= 41051. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 252 Leave Link 701 at Thu Jul 16 12:22:22 2026, MaxMem= 13421772800 cpu: 45.7 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:22:22 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:22:50 2026, MaxMem= 13421772800 cpu: 700.5 elap: 28.0 (Enter /opt/g16/l716.exe) Dipole = 2.28431209D+00 6.86190371D-01-1.27560354D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.001280637 0.001708384 -0.001271326 2 6 0.003068400 -0.000435995 0.003094697 3 7 -0.000038969 -0.002620631 -0.001144992 4 6 -0.000905296 0.001716009 0.000968646 5 6 -0.000882565 -0.002595463 -0.000231883 6 6 0.000546629 0.002554038 0.000502520 7 7 0.000684871 0.000032858 0.000010435 8 6 -0.002570915 0.000800201 0.000540650 9 7 -0.000018649 0.002311146 -0.000553598 10 6 0.000135793 0.001082560 0.000091923 11 8 -0.001865484 0.000989974 -0.000992007 12 8 -0.000016699 -0.002279450 -0.000730115 13 6 0.000306535 -0.001419412 -0.000509971 14 6 -0.000396498 -0.001223997 0.000472839 15 1 0.000187977 -0.000563602 0.000058843 16 1 0.000293014 -0.000160195 -0.000176785 17 1 -0.000054902 0.000238144 0.000207822 18 1 0.000241747 -0.000246932 -0.000167410 19 1 0.000041735 0.000015435 -0.000112889 20 1 0.000247156 0.000193914 -0.000073196 21 1 -0.000040981 0.000043271 0.000288434 22 1 0.000067117 0.000120845 -0.000238012 23 1 -0.000088074 -0.000281242 0.000054753 24 1 -0.000222578 0.000020138 -0.000089378 ------------------------------------------------------------------- Cartesian Forces: Max 0.003094697 RMS 0.001082325 Leave Link 716 at Thu Jul 16 12:22:50 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002393720 RMS 0.000628729 Search for a local minimum. Step number 5 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .62873D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -7.71D-04 DEPred=-9.60D-04 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 2.67D-01 DXNew= 1.4270D+00 8.0079D-01 Trust test= 8.03D-01 RLast= 2.67D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00411 0.00622 0.00708 0.00958 0.00970 Eigenvalues --- 0.01143 0.01297 0.01320 0.01326 0.01597 Eigenvalues --- 0.01701 0.01759 0.01932 0.02004 0.04988 Eigenvalues --- 0.07319 0.07382 0.07466 0.07537 0.07587 Eigenvalues --- 0.07738 0.15950 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16020 0.16037 0.16062 Eigenvalues --- 0.16153 0.24689 0.24788 0.24900 0.24948 Eigenvalues --- 0.24982 0.24995 0.25000 0.25014 0.25480 Eigenvalues --- 0.29524 0.33689 0.33742 0.33755 0.33823 Eigenvalues --- 0.33828 0.33842 0.33850 0.33903 0.33931 Eigenvalues --- 0.34307 0.34554 0.35149 0.35528 0.36734 Eigenvalues --- 0.37268 0.38073 0.39097 0.40738 0.42036 Eigenvalues --- 0.42733 0.48045 0.51289 0.52467 0.92222 Eigenvalues --- 0.94226 RFO step: Lambda=-2.15095355D-04 EMin= 4.11102870D-03 Quartic linear search produced a step of -0.12336. Iteration 1 RMS(Cart)= 0.01768086 RMS(Int)= 0.00021274 Iteration 2 RMS(Cart)= 0.00024199 RMS(Int)= 0.00003760 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00003760 ITry= 1 IFail=0 DXMaxC= 6.82D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63689 -0.00014 -0.00108 0.00207 0.00098 2.63787 R2 2.65790 0.00054 -0.00028 0.00154 0.00127 2.65917 R3 2.77620 -0.00128 -0.00039 -0.00252 -0.00291 2.77330 R4 2.59547 0.00101 -0.00054 0.00337 0.00281 2.59827 R5 2.32909 -0.00206 -0.00047 -0.00071 -0.00118 2.32791 R6 2.58785 0.00194 0.00008 0.00346 0.00353 2.59138 R7 2.76947 -0.00086 -0.00017 -0.00185 -0.00201 2.76745 R8 2.68105 -0.00009 -0.00045 0.00036 -0.00008 2.68097 R9 2.33610 -0.00234 -0.00025 -0.00146 -0.00171 2.33439 R10 2.61134 -0.00239 -0.00122 -0.00236 -0.00357 2.60777 R11 2.61970 0.00001 0.00027 -0.00091 -0.00064 2.61907 R12 2.55674 0.00049 -0.00037 0.00144 0.00107 2.55782 R13 2.53748 -0.00069 -0.00127 0.00152 0.00025 2.53773 R14 2.75908 -0.00133 -0.00049 -0.00207 -0.00256 2.75652 R15 2.51790 -0.00007 -0.00048 0.00102 0.00054 2.51844 R16 2.03773 -0.00013 -0.00021 0.00003 -0.00018 2.03755 R17 2.05063 0.00037 -0.00036 0.00167 0.00131 2.05194 R18 2.05019 -0.00010 -0.00029 0.00029 0.00000 2.05019 R19 2.06057 -0.00001 -0.00011 0.00014 0.00003 2.06060 R20 2.05460 0.00010 -0.00043 0.00115 0.00072 2.05532 R21 2.05712 0.00008 -0.00019 0.00054 0.00035 2.05747 R22 2.05424 0.00002 -0.00024 0.00052 0.00028 2.05452 R23 2.04991 0.00015 -0.00034 0.00102 0.00068 2.05059 R24 2.06079 -0.00001 -0.00016 0.00027 0.00011 2.06090 R25 2.04818 0.00010 -0.00024 0.00069 0.00045 2.04863 A1 2.19913 -0.00032 0.00049 -0.00229 -0.00175 2.19739 A2 2.03244 -0.00072 -0.00023 -0.00205 -0.00228 2.03016 A3 2.05043 0.00104 -0.00046 0.00434 0.00387 2.05429 A4 2.05533 -0.00018 -0.00123 0.00173 0.00071 2.05604 A5 2.11050 -0.00001 0.00014 -0.00082 -0.00047 2.11003 A6 2.11725 0.00020 0.00052 -0.00086 -0.00013 2.11712 A7 2.08770 -0.00057 0.00006 -0.00206 -0.00195 2.08575 A8 2.07762 -0.00045 -0.00099 0.00058 -0.00035 2.07727 A9 2.11461 0.00102 -0.00016 0.00373 0.00363 2.11824 A10 1.95785 0.00058 -0.00028 0.00201 0.00175 1.95960 A11 2.11664 -0.00029 -0.00005 -0.00050 -0.00061 2.11602 A12 2.20866 -0.00028 0.00033 -0.00139 -0.00112 2.20754 A13 2.14290 -0.00006 -0.00034 0.00012 -0.00018 2.14273 A14 2.30815 -0.00084 0.00019 -0.00252 -0.00235 2.30580 A15 1.83197 0.00090 0.00016 0.00241 0.00255 1.83452 A16 2.12013 0.00052 0.00018 0.00117 0.00135 2.12148 A17 2.21172 0.00086 0.00048 0.00238 0.00285 2.21456 A18 1.95128 -0.00138 -0.00065 -0.00348 -0.00415 1.94713 A19 1.84589 0.00067 0.00030 0.00160 0.00190 1.84779 A20 2.23488 -0.00050 0.00028 -0.00229 -0.00201 2.23287 A21 2.20218 -0.00017 -0.00059 0.00072 0.00013 2.20231 A22 1.98995 -0.00193 -0.00071 -0.00483 -0.00556 1.98439 A23 2.11528 0.00155 -0.00016 0.00649 0.00633 2.12161 A24 2.17795 0.00038 0.00087 -0.00168 -0.00082 2.17713 A25 1.80566 0.00175 0.00090 0.00436 0.00525 1.81092 A26 1.90807 0.00007 0.00021 -0.00020 0.00001 1.90807 A27 1.89402 -0.00039 0.00012 -0.00266 -0.00255 1.89147 A28 1.92973 0.00045 -0.00019 0.00291 0.00272 1.93245 A29 1.91021 0.00016 -0.00030 0.00174 0.00144 1.91165 A30 1.91083 -0.00028 0.00003 -0.00148 -0.00146 1.90938 A31 1.91081 -0.00001 0.00013 -0.00029 -0.00016 1.91065 A32 1.92146 -0.00012 -0.00045 0.00016 -0.00028 1.92117 A33 1.92567 -0.00002 0.00004 -0.00056 -0.00052 1.92515 A34 1.88319 0.00020 -0.00028 0.00190 0.00162 1.88481 A35 1.91185 -0.00008 0.00029 -0.00169 -0.00140 1.91045 A36 1.90915 0.00008 0.00022 0.00055 0.00077 1.90993 A37 1.91226 -0.00004 0.00017 -0.00031 -0.00014 1.91212 A38 1.90465 0.00022 0.00013 0.00069 0.00081 1.90546 A39 1.93645 -0.00029 0.00015 -0.00167 -0.00152 1.93492 A40 1.89409 -0.00030 -0.00004 -0.00205 -0.00209 1.89200 A41 1.90566 0.00009 0.00002 0.00094 0.00096 1.90662 A42 1.91750 -0.00003 -0.00023 0.00031 0.00008 1.91757 A43 1.90547 0.00030 -0.00003 0.00178 0.00175 1.90723 D1 0.09540 0.00037 0.01095 -0.01102 -0.00005 0.09536 D2 -3.03083 -0.00059 -0.00364 -0.01427 -0.01792 -3.04875 D3 -3.10001 0.00031 0.00734 -0.01084 -0.00346 -3.10348 D4 0.05693 -0.00065 -0.00725 -0.01409 -0.02133 0.03561 D5 -0.07495 -0.00014 -0.00580 0.00822 0.00244 -0.07251 D6 3.05799 0.00013 -0.00487 0.02295 0.01809 3.07609 D7 3.12096 -0.00002 -0.00217 0.00822 0.00607 3.12703 D8 -0.02928 0.00025 -0.00124 0.02294 0.02172 -0.00756 D9 0.65622 0.00021 -0.00026 0.02212 0.02187 0.67809 D10 -1.44427 0.00014 -0.00045 0.02157 0.02112 -1.42315 D11 2.74544 0.00013 -0.00049 0.02169 0.02120 2.76664 D12 -2.53446 0.00012 -0.00350 0.02210 0.01859 -2.51587 D13 1.64825 0.00004 -0.00370 0.02154 0.01783 1.66608 D14 -0.44524 0.00003 -0.00373 0.02166 0.01792 -0.42732 D15 -0.06575 -0.00046 -0.00989 0.00567 -0.00425 -0.07000 D16 -3.12181 -0.00054 -0.00019 -0.02397 -0.02414 3.13723 D17 3.06043 0.00050 0.00478 0.00893 0.01369 3.07411 D18 0.00436 0.00043 0.01448 -0.02070 -0.00620 -0.00184 D19 0.02772 0.00032 0.00491 0.00107 0.00595 0.03367 D20 -3.10058 0.00009 0.00360 -0.00560 -0.00203 -3.10262 D21 3.08192 0.00032 -0.00509 0.03119 0.02611 3.10803 D22 -0.04638 0.00009 -0.00639 0.02452 0.01813 -0.02825 D23 -0.72182 -0.00012 -0.00292 -0.00618 -0.00909 -0.73091 D24 -2.80418 -0.00013 -0.00275 -0.00659 -0.00933 -2.81351 D25 1.38307 -0.00014 -0.00287 -0.00631 -0.00918 1.37389 D26 2.50667 -0.00012 0.00692 -0.03599 -0.02908 2.47759 D27 0.42431 -0.00012 0.00709 -0.03640 -0.02932 0.39499 D28 -1.67163 -0.00013 0.00697 -0.03613 -0.02916 -1.70079 D29 0.03057 -0.00004 -0.00008 -0.00060 -0.00068 0.02989 D30 -3.13324 0.00004 0.00059 0.00023 0.00082 -3.13242 D31 -3.10182 -0.00032 -0.00108 -0.01627 -0.01733 -3.11916 D32 0.01755 -0.00025 -0.00041 -0.01544 -0.01583 0.00172 D33 -0.01038 -0.00005 0.00034 -0.00376 -0.00341 -0.01380 D34 3.11974 0.00015 0.00147 0.00204 0.00349 3.12323 D35 -3.13495 -0.00010 -0.00018 -0.00435 -0.00452 -3.13947 D36 -0.00483 0.00011 0.00095 0.00145 0.00239 -0.00244 D37 -3.12133 0.00004 -0.00075 0.00458 0.00385 -3.11748 D38 -0.00221 0.00005 -0.00109 0.00606 0.00499 0.00277 D39 0.00092 0.00010 -0.00017 0.00529 0.00514 0.00606 D40 3.12004 0.00011 -0.00052 0.00678 0.00628 3.12632 D41 3.13601 -0.00005 -0.00012 -0.00137 -0.00151 3.13451 D42 0.00663 -0.00026 -0.00132 -0.00752 -0.00885 -0.00222 D43 0.00336 -0.00028 -0.00068 -0.01082 -0.01148 -0.00812 D44 -3.13663 -0.00005 -0.00026 -0.00169 -0.00193 -3.13855 D45 -3.11631 -0.00029 -0.00036 -0.01222 -0.01255 -3.12886 D46 0.02689 -0.00005 0.00006 -0.00309 -0.00300 0.02389 D47 0.94067 0.00008 -0.00398 0.02943 0.02544 0.96612 D48 -1.17155 0.00028 -0.00408 0.03179 0.02771 -1.14384 D49 3.02305 0.00022 -0.00414 0.03133 0.02719 3.05024 D50 -2.22772 0.00010 -0.00438 0.03119 0.02681 -2.20090 D51 1.94324 0.00030 -0.00448 0.03356 0.02908 1.97233 D52 -0.14534 0.00024 -0.00454 0.03310 0.02856 -0.11678 D53 -0.00615 0.00034 0.00123 0.01140 0.01262 0.00647 D54 3.13377 0.00010 0.00078 0.00190 0.00272 3.13649 Item Value Threshold Converged? Maximum Force 0.002394 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.068220 0.001800 NO RMS Displacement 0.017681 0.001200 NO Predicted change in Energy=-1.262002D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:22:51 2026, MaxMem= 13421772800 cpu: 20.1 elap: 0.9 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.539007 0.643262 -0.100814 2 6 0 1.684105 -0.744032 -0.154709 3 7 0 0.542212 -1.509593 -0.132899 4 6 0 0.330293 1.339969 0.082861 5 6 0 -0.790810 0.471367 0.120178 6 6 0 -0.676408 -0.900421 0.023089 7 7 0 -2.147708 0.711099 0.269221 8 6 0 -2.737029 -0.495558 0.259866 9 7 0 -1.883250 -1.507446 0.107450 10 6 0 0.663257 -2.967785 -0.193810 11 8 0 2.800147 -1.261148 -0.222259 12 8 0 0.309541 2.570821 0.185602 13 6 0 -2.818597 1.995886 0.433535 14 6 0 2.775438 1.430231 -0.176078 15 1 0 -3.805465 -0.602543 0.357695 16 1 0 1.422045 -3.235210 -0.923034 17 1 0 -0.293642 -3.377915 -0.499060 18 1 0 0.938345 -3.373125 0.780383 19 1 0 -2.557769 2.660844 -0.386668 20 1 0 -2.530394 2.454508 1.378001 21 1 0 -3.891112 1.817852 0.427735 22 1 0 3.449517 0.967584 -0.889570 23 1 0 3.263125 1.481459 0.798038 24 1 0 2.523754 2.432594 -0.503456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.395902 0.000000 3 N 2.372639 1.374947 0.000000 4 C 1.407170 2.496459 2.865566 0.000000 5 C 2.346579 2.770914 2.401083 1.418709 0.000000 6 C 2.703030 2.372360 1.371298 2.456902 1.379970 7 N 3.705860 4.120669 3.511246 2.563337 1.385950 8 C 4.439762 4.447476 3.454846 3.578961 2.177665 9 N 4.047316 3.657534 2.437343 3.606682 2.260374 10 C 3.716886 2.447190 1.464474 4.329452 3.747088 11 O 2.287356 1.231877 2.273319 3.599873 4.001730 12 O 2.304150 3.604648 4.099434 1.235307 2.371236 13 C 4.593891 5.303537 4.889200 3.235539 2.556222 14 C 1.467565 2.432876 3.692117 2.460473 3.704769 15 H 5.506873 5.515248 4.468302 4.577487 3.209026 16 H 3.966393 2.620109 2.091931 4.809991 4.441141 17 H 4.437011 3.311707 2.079267 4.794409 3.930344 18 H 4.155558 2.888371 2.112760 4.803074 4.266845 19 H 4.575579 5.444307 5.202579 3.210307 2.858819 20 H 4.693350 5.508344 5.238112 3.332134 2.922519 21 H 5.580790 6.163241 5.571406 4.262343 3.394037 22 H 2.092216 2.566384 3.893761 3.288442 4.387048 23 H 2.117331 2.890301 4.149265 3.022085 4.232513 24 H 2.081720 3.304177 4.427715 2.519695 3.901495 6 7 8 9 10 6 C 0.000000 7 N 2.195974 0.000000 8 C 2.113324 1.342910 0.000000 9 N 1.353538 2.240101 1.332699 0.000000 10 C 2.473002 4.652968 4.228437 2.950940 0.000000 11 O 3.503820 5.349073 5.610606 4.701445 2.734907 12 O 3.612206 3.082796 4.323169 4.631059 5.562843 13 C 3.625746 1.458688 2.498821 3.640679 6.095482 14 C 4.169754 4.995278 5.855425 5.514863 4.878951 15 H 3.160964 2.116989 1.078226 2.139248 5.086060 16 H 3.278703 5.453253 5.118872 3.869373 1.085838 17 H 2.560688 4.554981 3.854101 2.528510 1.084915 18 H 3.048801 5.144501 4.696776 3.448912 1.090425 19 H 4.048460 2.097581 3.226920 4.251325 6.487963 20 H 4.065538 2.101265 3.161615 4.210721 6.486235 21 H 4.229311 2.071108 2.590744 3.897653 6.635580 22 H 4.620135 5.721670 6.460289 5.963072 4.871802 23 H 4.668385 5.490921 6.340353 5.991297 5.247747 24 H 4.650513 5.038167 6.068984 5.942963 5.720264 11 12 13 14 15 11 O 0.000000 12 O 4.588404 0.000000 13 C 6.527528 3.190183 0.000000 14 C 2.691889 2.740876 5.655512 0.000000 15 H 6.663649 5.199340 2.780557 6.908355 0.000000 16 H 2.507424 6.014710 6.869330 4.914871 5.991499 17 H 3.758837 6.018310 6.010230 5.713304 4.557369 18 H 2.988653 6.006634 6.562103 5.230866 5.509857 19 H 6.642011 2.925246 1.087627 5.477394 3.572187 20 H 6.691905 3.082300 1.088765 5.622824 3.465890 21 H 7.394301 4.274468 1.087206 6.705052 2.422923 22 H 2.415415 3.685893 6.488240 1.085125 7.527000 23 H 2.962642 3.207093 6.114314 1.090580 7.382542 24 H 3.714727 2.323068 5.441450 1.084091 7.071962 16 17 18 19 20 16 H 0.000000 17 H 1.773049 0.000000 18 H 1.776124 1.776173 0.000000 19 H 7.133727 6.450233 7.070615 0.000000 20 H 7.299961 6.522543 6.808127 1.776902 0.000000 21 H 7.455713 6.387232 7.098891 1.775300 1.777608 22 H 4.666395 5.748661 5.285497 6.261591 6.565984 23 H 5.347769 6.160079 5.382555 6.056177 5.903223 24 H 5.789112 6.457535 6.153709 5.087987 5.393029 21 22 23 24 21 H 0.000000 22 H 7.506202 0.000000 23 H 7.171707 1.773931 0.000000 24 H 6.511184 1.775493 1.773475 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.66D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.262986 -1.088239 -0.031918 2 6 0 -1.842445 0.181088 0.007777 3 7 0 -1.004137 1.270237 -0.030614 4 6 0 0.115883 -1.367200 0.000155 5 6 0 0.903754 -0.187469 -0.014978 6 6 0 0.353602 1.078075 -0.021921 7 7 0 2.274844 0.014670 -0.004499 8 6 0 2.449721 1.346130 0.002013 9 7 0 1.309670 2.036158 -0.013202 10 6 0 -1.583973 2.614587 0.004000 11 8 0 -3.065154 0.316511 0.072330 12 8 0 0.533900 -2.529263 0.029396 13 6 0 3.329575 -0.992567 0.023496 14 6 0 -2.189335 -2.226470 -0.039273 15 1 0 3.434133 1.785980 0.007911 16 1 0 -2.460448 2.644470 -0.636268 17 1 0 -0.842529 3.316368 -0.363156 18 1 0 -1.868943 2.885785 1.020990 19 1 0 3.206939 -1.684712 -0.806462 20 1 0 3.301226 -1.543267 0.962291 21 1 0 4.284589 -0.481448 -0.069904 22 1 0 -3.045740 -1.985011 -0.660372 23 1 0 -2.531056 -2.455655 0.970710 24 1 0 -1.670561 -3.087329 -0.445535 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0679872 0.7035667 0.4276910 Leave Link 202 at Thu Jul 16 12:22:51 2026, MaxMem= 13421772800 cpu: 0.4 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 929.6367243085 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1831 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.19D-08 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 112 GePol: Fraction of low-weight points (<1% of avg) = 6.12% GePol: Cavity surface area = 206.089 Ang**2 GePol: Cavity volume = 185.673 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0080320632 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 929.6447563717 Hartrees. Leave Link 301 at Thu Jul 16 12:22:51 2026, MaxMem= 13421772800 cpu: 1.6 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17764 LenP2D= 41048. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.66D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:22:51 2026, MaxMem= 13421772800 cpu: 13.7 elap: 0.6 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:22:52 2026, MaxMem= 13421772800 cpu: 2.0 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine_water.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000018 0.000208 -0.000488 Ang= -0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -680.619268552922 Leave Link 401 at Thu Jul 16 12:22:54 2026, MaxMem= 13421772800 cpu: 51.8 elap: 2.1 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 10057683. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 1817. Iteration 1 A*A^-1 deviation from orthogonality is 2.09D-15 for 722 281. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1799. Iteration 1 A^-1*A deviation from orthogonality is 1.99D-15 for 1529 876. E= -680.658643044744 DIIS: error= 9.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.658643044744 IErMin= 1 ErrMin= 9.21D-04 ErrMax= 9.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-04 BMatP= 6.65D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.21D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=7.43D-05 MaxDP=2.55D-03 OVMax= 5.93D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.43D-05 CP: 1.00D+00 E= -680.659513885381 Delta-E= -0.000870840637 Rises=F Damp=F DIIS: error= 6.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.659513885381 IErMin= 2 ErrMin= 6.33D-05 ErrMax= 6.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.64D-06 BMatP= 6.65D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.586D-01 0.106D+01 Coeff: -0.586D-01 0.106D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=8.40D-06 MaxDP=2.95D-04 DE=-8.71D-04 OVMax= 7.98D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.55D-06 CP: 1.00D+00 1.07D+00 E= -680.659521425641 Delta-E= -0.000007540260 Rises=F Damp=F DIIS: error= 4.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -680.659521425641 IErMin= 3 ErrMin= 4.75D-05 ErrMax= 4.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.32D-06 BMatP= 6.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.302D-01 0.478D+00 0.553D+00 Coeff: -0.302D-01 0.478D+00 0.553D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=2.15D-04 DE=-7.54D-06 OVMax= 5.49D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.45D-06 CP: 1.00D+00 1.08D+00 7.65D-01 E= -680.659523086104 Delta-E= -0.000001660463 Rises=F Damp=F DIIS: error= 2.94D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -680.659523086104 IErMin= 4 ErrMin= 2.94D-05 ErrMax= 2.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 3.32D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.813D-02 0.115D+00 0.372D+00 0.520D+00 Coeff: -0.813D-02 0.115D+00 0.372D+00 0.520D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.68D-06 MaxDP=1.10D-04 DE=-1.66D-06 OVMax= 2.98D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.57D-07 CP: 1.00D+00 1.08D+00 8.44D-01 6.09D-01 E= -680.659523992703 Delta-E= -0.000000906599 Rises=F Damp=F DIIS: error= 5.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.659523992703 IErMin= 5 ErrMin= 5.11D-06 ErrMax= 5.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.76D-08 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-02 0.178D-01 0.141D+00 0.257D+00 0.586D+00 Coeff: -0.176D-02 0.178D-01 0.141D+00 0.257D+00 0.586D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.27D-07 MaxDP=1.95D-05 DE=-9.07D-07 OVMax= 7.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.31D-07 CP: 1.00D+00 1.08D+00 8.55D-01 6.63D-01 7.93D-01 E= -680.659524024886 Delta-E= -0.000000032184 Rises=F Damp=F DIIS: error= 2.40D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -680.659524024886 IErMin= 6 ErrMin= 2.40D-06 ErrMax= 2.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.95D-09 BMatP= 4.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.263D-03-0.910D-02 0.242D-01 0.716D-01 0.343D+00 0.570D+00 Coeff: 0.263D-03-0.910D-02 0.242D-01 0.716D-01 0.343D+00 0.570D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.92D-07 MaxDP=1.04D-05 DE=-3.22D-08 OVMax= 2.33D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.04D-08 CP: 1.00D+00 1.08D+00 8.64D-01 6.73D-01 8.32D-01 CP: 5.49D-01 E= -680.659524031372 Delta-E= -0.000000006486 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -680.659524031372 IErMin= 7 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.43D-10 BMatP= 8.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-03-0.651D-02 0.831D-02 0.327D-01 0.184D+00 0.354D+00 Coeff-Com: 0.427D+00 Coeff: 0.243D-03-0.651D-02 0.831D-02 0.327D-01 0.184D+00 0.354D+00 Coeff: 0.427D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.23D-08 MaxDP=3.37D-06 DE=-6.49D-09 OVMax= 6.28D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.51D-08 CP: 1.00D+00 1.08D+00 8.65D-01 6.71D-01 8.41D-01 CP: 6.49D-01 5.85D-01 E= -680.659524032014 Delta-E= -0.000000000641 Rises=F Damp=F DIIS: error= 1.51D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -680.659524032014 IErMin= 8 ErrMin= 1.51D-07 ErrMax= 1.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.39D-11 BMatP= 8.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.657D-04-0.148D-02 0.145D-03 0.444D-02 0.299D-01 0.752D-01 Coeff-Com: 0.188D+00 0.704D+00 Coeff: 0.657D-04-0.148D-02 0.145D-03 0.444D-02 0.299D-01 0.752D-01 Coeff: 0.188D+00 0.704D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=6.72D-07 DE=-6.41D-10 OVMax= 1.68D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 8.71D-09 CP: 1.00D+00 1.08D+00 8.65D-01 6.72D-01 8.43D-01 CP: 6.48D-01 6.43D-01 8.90D-01 E= -680.659524032008 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -680.659524032014 IErMin= 9 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.61D-12 BMatP= 3.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.697D-05-0.493D-05-0.957D-03-0.151D-02-0.639D-02-0.139D-02 Coeff-Com: 0.498D-01 0.396D+00 0.564D+00 Coeff: 0.697D-05-0.493D-05-0.957D-03-0.151D-02-0.639D-02-0.139D-02 Coeff: 0.498D-01 0.396D+00 0.564D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.94D-09 MaxDP=2.73D-07 DE= 5.46D-12 OVMax= 7.51D-07 Error on total polarization charges = 0.05024 SCF Done: E(RB3LYP) = -680.659524032 A.U. after 9 cycles NFock= 9 Conv=0.49D-08 -V/T= 2.0049 KE= 6.773377532140D+02 PE=-3.447362955159D+03 EE= 1.159720921541D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 5.04 (included in total energy above) Leave Link 502 at Thu Jul 16 12:24:04 2026, MaxMem= 13421772800 cpu: 1739.4 elap: 70.5 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17764 LenP2D= 41048. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 250 Leave Link 701 at Thu Jul 16 12:24:07 2026, MaxMem= 13421772800 cpu: 70.6 elap: 3.2 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:24:07 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:24:36 2026, MaxMem= 13421772800 cpu: 704.5 elap: 28.2 (Enter /opt/g16/l716.exe) Dipole = 2.27547922D+00 6.79465413D-01-1.03119890D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000169445 0.000167269 0.000156345 2 6 0.001714003 -0.000402887 0.000666735 3 7 -0.000353308 -0.000614984 -0.000426586 4 6 -0.000421861 0.001718667 -0.001364993 5 6 -0.000253118 -0.001416326 0.000288076 6 6 -0.000253994 0.001044773 -0.000218222 7 7 0.000085577 0.000105724 0.001028246 8 6 0.000001728 0.000425193 -0.001447984 9 7 0.000100048 0.000309722 0.000765163 10 6 0.000114128 0.000691971 0.000134639 11 8 -0.001491838 0.000535915 0.000044442 12 8 0.000028626 -0.001264841 0.000400749 13 6 0.000258040 -0.000515033 -0.000108968 14 6 -0.000272185 -0.000530158 0.000170321 15 1 0.000193068 -0.000164006 0.000063406 16 1 -0.000017576 -0.000138478 -0.000069748 17 1 0.000041594 -0.000014392 0.000160950 18 1 0.000180940 -0.000090019 -0.000129402 19 1 -0.000111377 -0.000010510 -0.000005581 20 1 0.000038783 0.000162993 -0.000177056 21 1 0.000123500 -0.000009560 0.000197077 22 1 0.000015181 0.000258488 -0.000093842 23 1 0.000047313 -0.000172889 -0.000079901 24 1 0.000063282 -0.000076629 0.000046134 ------------------------------------------------------------------- Cartesian Forces: Max 0.001718667 RMS 0.000560896 Leave Link 716 at Thu Jul 16 12:24:36 2026, MaxMem= 13421772800 cpu: 0.9 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001579109 RMS 0.000272335 Search for a local minimum. Step number 6 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27234D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.45D-04 DEPred=-1.26D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.4270D+00 3.6444D-01 Trust test= 1.15D+00 RLast= 1.21D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00267 0.00626 0.00707 0.00866 0.00985 Eigenvalues --- 0.01137 0.01253 0.01325 0.01448 0.01598 Eigenvalues --- 0.01699 0.01816 0.01991 0.02666 0.05071 Eigenvalues --- 0.07328 0.07369 0.07477 0.07543 0.07597 Eigenvalues --- 0.07724 0.15466 0.15982 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16019 0.16037 0.16071 Eigenvalues --- 0.16380 0.23523 0.24720 0.24901 0.24947 Eigenvalues --- 0.24981 0.24992 0.25001 0.25056 0.25518 Eigenvalues --- 0.30265 0.33611 0.33717 0.33743 0.33769 Eigenvalues --- 0.33823 0.33831 0.33854 0.33909 0.33934 Eigenvalues --- 0.34199 0.34411 0.34723 0.35650 0.36609 Eigenvalues --- 0.37380 0.38177 0.39065 0.40777 0.41665 Eigenvalues --- 0.43040 0.48827 0.50815 0.52358 0.89444 Eigenvalues --- 0.94267 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 RFO step: Lambda=-2.05381482D-04. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-01 Rises=F DC= -1.45D-04 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1905824750D-01 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 3.22D-03 Info= 0 Equed=N FErr= 9.50D-15 BErr= 0.00D+00 DidBck=F Rises=F RFO-DIIS coefs: 2.46021 -1.46021 Iteration 1 RMS(Cart)= 0.02811300 RMS(Int)= 0.00061918 Iteration 2 RMS(Cart)= 0.00069355 RMS(Int)= 0.00004707 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00004707 ITry= 1 IFail=0 DXMaxC= 1.05D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63787 -0.00023 0.00144 -0.00033 0.00112 2.63899 R2 2.65917 0.00018 0.00185 0.00010 0.00196 2.66112 R3 2.77330 -0.00040 -0.00424 0.00089 -0.00335 2.76994 R4 2.59827 -0.00006 0.00410 -0.00157 0.00254 2.60081 R5 2.32791 -0.00158 -0.00173 -0.00069 -0.00242 2.32549 R6 2.59138 0.00010 0.00515 -0.00192 0.00323 2.59461 R7 2.76745 -0.00043 -0.00294 0.00002 -0.00293 2.76453 R8 2.68097 0.00010 -0.00012 0.00073 0.00060 2.68157 R9 2.33439 -0.00123 -0.00250 -0.00017 -0.00267 2.33172 R10 2.60777 -0.00089 -0.00521 0.00075 -0.00448 2.60329 R11 2.61907 -0.00039 -0.00093 -0.00054 -0.00147 2.61759 R12 2.55782 -0.00026 0.00157 -0.00080 0.00077 2.55858 R13 2.53773 -0.00042 0.00036 -0.00011 0.00026 2.53799 R14 2.75652 -0.00048 -0.00374 0.00038 -0.00335 2.75317 R15 2.51844 -0.00030 0.00079 -0.00043 0.00036 2.51879 R16 2.03755 -0.00017 -0.00027 -0.00019 -0.00045 2.03710 R17 2.05194 0.00007 0.00191 -0.00019 0.00172 2.05366 R18 2.05019 -0.00008 0.00000 -0.00001 -0.00001 2.05018 R19 2.06060 -0.00004 0.00004 -0.00007 -0.00002 2.06058 R20 2.05532 -0.00003 0.00105 -0.00014 0.00091 2.05622 R21 2.05747 -0.00007 0.00052 -0.00034 0.00017 2.05764 R22 2.05452 -0.00012 0.00041 -0.00037 0.00004 2.05456 R23 2.05059 -0.00004 0.00100 -0.00023 0.00076 2.05135 R24 2.06090 -0.00006 0.00016 -0.00014 0.00002 2.06092 R25 2.04863 -0.00010 0.00066 -0.00041 0.00025 2.04888 A1 2.19739 -0.00001 -0.00255 0.00071 -0.00182 2.19556 A2 2.03016 -0.00041 -0.00333 -0.00064 -0.00398 2.02618 A3 2.05429 0.00042 0.00565 -0.00002 0.00561 2.05991 A4 2.05604 0.00001 0.00103 0.00081 0.00181 2.05784 A5 2.11003 0.00016 -0.00069 0.00059 -0.00018 2.10985 A6 2.11712 -0.00017 -0.00020 -0.00135 -0.00164 2.11547 A7 2.08575 -0.00008 -0.00285 0.00042 -0.00252 2.08323 A8 2.07727 -0.00042 -0.00051 -0.00124 -0.00189 2.07538 A9 2.11824 0.00049 0.00530 0.00012 0.00527 2.12351 A10 1.95960 -0.00019 0.00256 -0.00131 0.00105 1.96065 A11 2.11602 0.00015 -0.00090 0.00115 0.00005 2.11607 A12 2.20754 0.00005 -0.00164 0.00052 -0.00132 2.20621 A13 2.14273 0.00020 -0.00026 0.00118 0.00093 2.14366 A14 2.30580 -0.00041 -0.00343 -0.00039 -0.00381 2.30199 A15 1.83452 0.00021 0.00372 -0.00086 0.00283 1.83735 A16 2.12148 0.00008 0.00198 -0.00071 0.00128 2.12276 A17 2.21456 -0.00002 0.00416 -0.00171 0.00245 2.21701 A18 1.94713 -0.00006 -0.00605 0.00237 -0.00373 1.94340 A19 1.84779 -0.00008 0.00277 -0.00126 0.00144 1.84924 A20 2.23287 -0.00003 -0.00293 0.00079 -0.00217 2.23069 A21 2.20231 0.00011 0.00019 0.00076 0.00093 2.20324 A22 1.98439 -0.00009 -0.00812 0.00312 -0.00510 1.97928 A23 2.12161 0.00023 0.00924 -0.00185 0.00734 2.12895 A24 2.17713 -0.00014 -0.00120 -0.00095 -0.00219 2.17494 A25 1.81092 0.00002 0.00767 -0.00309 0.00454 1.81546 A26 1.90807 0.00013 0.00001 0.00081 0.00082 1.90889 A27 1.89147 0.00002 -0.00372 0.00177 -0.00194 1.88953 A28 1.93245 0.00015 0.00398 -0.00045 0.00353 1.93598 A29 1.91165 -0.00005 0.00210 -0.00084 0.00125 1.91290 A30 1.90938 -0.00018 -0.00212 -0.00076 -0.00288 1.90649 A31 1.91065 -0.00007 -0.00024 -0.00052 -0.00075 1.90991 A32 1.92117 0.00005 -0.00041 0.00095 0.00053 1.92171 A33 1.92515 0.00018 -0.00077 0.00148 0.00071 1.92586 A34 1.88481 -0.00004 0.00237 -0.00105 0.00132 1.88613 A35 1.91045 -0.00013 -0.00204 -0.00035 -0.00240 1.90806 A36 1.90993 0.00001 0.00113 -0.00042 0.00070 1.91063 A37 1.91212 -0.00007 -0.00020 -0.00063 -0.00083 1.91129 A38 1.90546 0.00024 0.00119 0.00133 0.00252 1.90798 A39 1.93492 -0.00007 -0.00223 0.00031 -0.00192 1.93300 A40 1.89200 0.00002 -0.00305 0.00147 -0.00159 1.89041 A41 1.90662 -0.00007 0.00140 -0.00105 0.00035 1.90696 A42 1.91757 -0.00018 0.00011 -0.00147 -0.00136 1.91622 A43 1.90723 0.00005 0.00256 -0.00059 0.00197 1.90920 D1 0.09536 -0.00003 -0.00007 -0.01417 -0.01421 0.08115 D2 -3.04875 -0.00006 -0.02616 0.00685 -0.01927 -3.06802 D3 -3.10348 -0.00006 -0.00505 -0.01293 -0.01795 -3.12142 D4 0.03561 -0.00010 -0.03114 0.00809 -0.02301 0.01259 D5 -0.07251 0.00019 0.00356 0.02211 0.02568 -0.04683 D6 3.07609 -0.00027 0.02642 -0.03038 -0.00399 3.07209 D7 3.12703 0.00025 0.00886 0.02088 0.02977 -3.12638 D8 -0.00756 -0.00021 0.03172 -0.03162 0.00010 -0.00746 D9 0.67809 0.00018 0.03194 0.01695 0.04890 0.72699 D10 -1.42315 0.00016 0.03083 0.01720 0.04805 -1.37510 D11 2.76664 0.00013 0.03096 0.01681 0.04779 2.81443 D12 -2.51587 0.00014 0.02714 0.01811 0.04524 -2.47063 D13 1.66608 0.00011 0.02604 0.01836 0.04439 1.71046 D14 -0.42732 0.00008 0.02617 0.01797 0.04413 -0.38319 D15 -0.07000 -0.00011 -0.00621 0.00154 -0.00467 -0.07467 D16 3.13723 -0.00001 -0.03525 0.01345 -0.02170 3.11554 D17 3.07411 -0.00008 0.01999 -0.01957 0.00041 3.07452 D18 -0.00184 0.00002 -0.00905 -0.00766 -0.01662 -0.01845 D19 0.03367 0.00008 0.00869 0.00050 0.00922 0.04288 D20 -3.10262 0.00019 -0.00297 0.01317 0.01018 -3.09244 D21 3.10803 -0.00006 0.03813 -0.01175 0.02644 3.13447 D22 -0.02825 0.00005 0.02647 0.00091 0.02740 -0.00085 D23 -0.73091 -0.00018 -0.01328 -0.02073 -0.03397 -0.76488 D24 -2.81351 -0.00020 -0.01363 -0.02123 -0.03481 -2.84833 D25 1.37389 -0.00022 -0.01340 -0.02144 -0.03480 1.33909 D26 2.47759 -0.00005 -0.04246 -0.00860 -0.05110 2.42649 D27 0.39499 -0.00007 -0.04281 -0.00909 -0.05194 0.34305 D28 -1.70079 -0.00009 -0.04258 -0.00930 -0.05192 -1.75271 D29 0.02989 -0.00021 -0.00100 -0.01910 -0.02014 0.00975 D30 -3.13242 -0.00026 0.00120 -0.02408 -0.02292 3.12785 D31 -3.11916 0.00027 -0.02531 0.03672 0.01139 -3.10776 D32 0.00172 0.00022 -0.02311 0.03175 0.00861 0.01033 D33 -0.01380 0.00009 -0.00498 0.00925 0.00425 -0.00955 D34 3.12323 -0.00001 0.00510 -0.00165 0.00344 3.12667 D35 -3.13947 0.00013 -0.00660 0.01308 0.00646 -3.13301 D36 -0.00244 0.00004 0.00349 0.00218 0.00565 0.00321 D37 -3.11748 -0.00021 0.00562 -0.01667 -0.01106 -3.12855 D38 0.00277 -0.00004 0.00728 -0.00237 0.00489 0.00766 D39 0.00606 -0.00025 0.00751 -0.02098 -0.01349 -0.00742 D40 3.12632 -0.00008 0.00917 -0.00669 0.00247 3.12879 D41 3.13451 0.00008 -0.00220 0.00591 0.00373 3.13823 D42 -0.00222 0.00019 -0.01292 0.01752 0.00459 0.00237 D43 -0.00812 0.00039 -0.01676 0.03454 0.01778 0.00966 D44 -3.13855 0.00001 -0.00281 0.00392 0.00110 -3.13745 D45 -3.12886 0.00023 -0.01833 0.02056 0.00220 -3.12666 D46 0.02389 -0.00015 -0.00439 -0.01005 -0.01447 0.00942 D47 0.96612 0.00005 0.03715 0.00317 0.04032 1.00644 D48 -1.14384 0.00006 0.04046 0.00203 0.04250 -1.10134 D49 3.05024 0.00007 0.03970 0.00258 0.04229 3.09253 D50 -2.20090 0.00024 0.03915 0.02018 0.05933 -2.14157 D51 1.97233 0.00025 0.04247 0.01905 0.06151 2.03384 D52 -0.11678 0.00026 0.04171 0.01959 0.06130 -0.05548 D53 0.00647 -0.00036 0.01842 -0.03244 -0.01401 -0.00754 D54 3.13649 0.00004 0.00397 -0.00069 0.00325 3.13974 Item Value Threshold Converged? Maximum Force 0.001579 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.104534 0.001800 NO RMS Displacement 0.028129 0.001200 NO Predicted change in Energy=-1.075189D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:24:37 2026, MaxMem= 13421772800 cpu: 21.8 elap: 1.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.536867 0.645547 -0.103536 2 6 0 1.683170 -0.742577 -0.147160 3 7 0 0.542012 -1.511594 -0.123848 4 6 0 0.322857 1.341236 0.055330 5 6 0 -0.795142 0.469127 0.111342 6 6 0 -0.678174 -0.901064 0.029614 7 7 0 -2.149692 0.710819 0.270960 8 6 0 -2.742859 -0.494125 0.265201 9 7 0 -1.885827 -1.505495 0.126564 10 6 0 0.668215 -2.966973 -0.201929 11 8 0 2.798492 -1.258469 -0.212598 12 8 0 0.298211 2.570837 0.155166 13 6 0 -2.815469 1.997751 0.423078 14 6 0 2.776204 1.426403 -0.156917 15 1 0 -3.809954 -0.605675 0.369699 16 1 0 1.397306 -3.225128 -0.965344 17 1 0 -0.299532 -3.378298 -0.468966 18 1 0 0.987341 -3.382044 0.754562 19 1 0 -2.595041 2.636080 -0.430107 20 1 0 -2.484231 2.489712 1.336241 21 1 0 -3.886678 1.819176 0.474910 22 1 0 3.446007 0.987373 -0.889714 23 1 0 3.267038 1.439347 0.816889 24 1 0 2.527481 2.440733 -0.448139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.396494 0.000000 3 N 2.375585 1.376290 0.000000 4 C 1.408205 2.496743 2.866840 0.000000 5 C 2.348523 2.770754 2.401365 1.419025 0.000000 6 C 2.704836 2.373250 1.373008 2.455735 1.377601 7 N 3.706106 4.120438 3.512871 2.560746 1.385171 8 C 4.444195 4.452135 3.460777 3.579275 2.178332 9 N 4.049045 3.659879 2.440727 3.603781 2.255872 10 C 3.716792 2.445624 1.462926 4.329679 3.747845 11 O 2.286672 1.230598 2.272367 3.599864 4.000466 12 O 2.303897 3.603918 4.099211 1.233894 2.369499 13 C 4.587876 5.298332 4.887465 3.227281 2.552566 14 C 1.465790 2.428845 3.691142 2.463983 3.707135 15 H 5.511624 5.519085 4.472571 4.579238 3.211081 16 H 3.967911 2.629487 2.091852 4.800822 4.428725 17 H 4.438156 3.313864 2.076509 4.789181 3.922381 18 H 4.154492 2.874730 2.113884 4.820772 4.292144 19 H 4.597992 5.458797 5.209424 3.228994 2.868534 20 H 4.652218 5.478631 5.224984 3.292335 2.904507 21 H 5.579144 6.162204 5.573674 4.257307 3.392994 22 H 2.092782 2.579090 3.906990 3.282133 4.388398 23 H 2.114426 2.863358 4.125386 3.042664 4.235615 24 H 2.079125 3.307100 4.434878 2.514506 3.903853 6 7 8 9 10 6 C 0.000000 7 N 2.195855 0.000000 8 C 2.117552 1.343045 0.000000 9 N 1.353943 2.236632 1.332889 0.000000 10 C 2.476763 4.657293 4.238940 2.960905 0.000000 11 O 3.503372 5.347565 5.614186 4.703074 2.730784 12 O 3.608766 3.076573 4.319052 4.624643 5.561634 13 C 3.622979 1.456913 2.497928 3.636604 6.097145 14 C 4.169487 4.995957 5.858896 5.514610 4.873130 15 H 3.164010 2.121174 1.077987 2.138003 5.094751 16 H 3.270907 5.440710 5.110146 3.863725 1.086748 17 H 2.555120 4.548786 3.850623 2.525546 1.084911 18 H 3.074858 5.179419 4.742778 3.488684 1.090413 19 H 4.049335 2.096774 3.209905 4.238574 6.488075 20 H 4.057891 2.100286 3.180771 4.216999 6.486856 21 H 4.229952 2.070549 2.589143 3.895919 6.641716 22 H 4.628199 5.721494 6.467668 5.972911 4.881192 23 H 4.654248 5.492700 6.337314 5.975004 5.216084 24 H 4.655328 5.038417 6.074432 5.948133 5.723703 11 12 13 14 15 11 O 0.000000 12 O 4.588055 0.000000 13 C 6.521014 3.177296 0.000000 14 C 2.685542 2.747285 5.650632 0.000000 15 H 6.666092 5.197430 2.787414 6.912607 0.000000 16 H 2.529367 6.004729 6.852274 4.918501 5.979920 17 H 3.762600 6.011576 6.002299 5.713377 4.551248 18 H 2.953851 6.022539 6.596473 5.210757 5.556113 19 H 6.656202 2.952576 1.088107 5.512551 3.553122 20 H 6.659950 3.023822 1.088858 5.570666 3.503308 21 H 7.391622 4.263863 1.087228 6.704288 2.428345 22 H 2.433427 3.675290 6.476911 1.085530 7.534779 23 H 2.925336 3.245318 6.120768 1.090589 7.380103 24 H 3.716588 2.313125 5.431608 1.084223 7.079021 16 17 18 19 20 16 H 0.000000 17 H 1.774575 0.000000 18 H 1.775041 1.775691 0.000000 19 H 7.111897 6.437672 7.103149 0.000000 20 H 7.281691 6.516535 6.845998 1.775863 0.000000 21 H 7.445793 6.385316 7.133510 1.776152 1.777180 22 H 4.684875 5.767597 5.276408 6.278832 6.509963 23 H 5.331940 6.130543 5.333547 6.111558 5.869420 24 H 5.800584 6.469433 6.141926 5.126277 5.320119 21 22 23 24 21 H 0.000000 22 H 7.504823 0.000000 23 H 7.171951 1.774487 0.000000 24 H 6.509976 1.775088 1.774829 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.80D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.260979 -1.091543 -0.033294 2 6 0 -1.842333 0.177406 0.011342 3 7 0 -1.006833 1.270401 -0.027063 4 6 0 0.120262 -1.365582 -0.022410 5 6 0 0.904685 -0.183081 -0.020650 6 6 0 0.352752 1.079117 -0.017522 7 7 0 2.275006 0.017842 0.002760 8 6 0 2.452869 1.349045 0.008414 9 7 0 1.310570 2.035856 0.002429 10 6 0 -1.594035 2.610251 -0.014884 11 8 0 -3.064051 0.310642 0.074769 12 8 0 0.542534 -2.524562 0.008381 13 6 0 3.325441 -0.991468 0.024568 14 6 0 -2.188420 -2.226494 -0.016565 15 1 0 3.434736 1.793802 0.021999 16 1 0 -2.441726 2.638496 -0.694327 17 1 0 -0.838826 3.315435 -0.345648 18 1 0 -1.927955 2.879975 0.987487 19 1 0 3.231701 -1.647592 -0.838386 20 1 0 3.262426 -1.583766 0.936063 21 1 0 4.284584 -0.480738 -0.010980 22 1 0 -3.034237 -2.008642 -0.661164 23 1 0 -2.547174 -2.417499 0.995462 24 1 0 -1.663064 -3.101167 -0.383293 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0695282 0.7032698 0.4278129 Leave Link 202 at Thu Jul 16 12:24:37 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 929.7879976787 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1843 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.86D-08 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 126 GePol: Fraction of low-weight points (<1% of avg) = 6.84% GePol: Cavity surface area = 206.145 Ang**2 GePol: Cavity volume = 185.781 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0080293882 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 929.7960270668 Hartrees. Leave Link 301 at Thu Jul 16 12:24:37 2026, MaxMem= 13421772800 cpu: 1.6 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17765 LenP2D= 41049. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.69D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:24:39 2026, MaxMem= 13421772800 cpu: 40.7 elap: 1.8 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:24:39 2026, MaxMem= 13421772800 cpu: 1.9 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine_water.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000053 0.000387 -0.000692 Ang= -0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -680.619536701715 Leave Link 401 at Thu Jul 16 12:24:41 2026, MaxMem= 13421772800 cpu: 51.3 elap: 2.1 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 10189947. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 202. Iteration 1 A*A^-1 deviation from orthogonality is 2.74D-15 for 1837 1451. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 202. Iteration 1 A^-1*A deviation from orthogonality is 2.04D-15 for 1769 988. E= -680.657740237121 DIIS: error= 1.45D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.657740237121 IErMin= 1 ErrMin= 1.45D-03 ErrMax= 1.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-03 BMatP= 1.37D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.45D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.738 Goal= None Shift= 0.000 GapD= 0.738 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.43D-04 MaxDP=6.66D-03 OVMax= 1.05D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.43D-04 CP: 1.00D+00 E= -680.659556642725 Delta-E= -0.001816405605 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.659556642725 IErMin= 2 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.37D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.593D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.592D-01 0.106D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=4.96D-04 DE=-1.82D-03 OVMax= 1.30D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 9.09D-06 CP: 1.00D+00 1.06D+00 E= -680.659572569068 Delta-E= -0.000015926342 Rises=F Damp=F DIIS: error= 5.71D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -680.659572569068 IErMin= 3 ErrMin= 5.71D-05 ErrMax= 5.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-06 BMatP= 1.01D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.310D-01 0.500D+00 0.531D+00 Coeff: -0.310D-01 0.500D+00 0.531D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.04D-06 MaxDP=2.54D-04 DE=-1.59D-05 OVMax= 6.33D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.88D-06 CP: 1.00D+00 1.06D+00 8.77D-01 E= -680.659575327506 Delta-E= -0.000002758438 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -680.659575327506 IErMin= 4 ErrMin= 3.47D-05 ErrMax= 3.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 4.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-02 0.563D-01 0.351D+00 0.597D+00 Coeff: -0.485D-02 0.563D-01 0.351D+00 0.597D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.90D-06 MaxDP=1.30D-04 DE=-2.76D-06 OVMax= 2.79D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.17D-06 CP: 1.00D+00 1.06D+00 9.65D-01 6.74D-01 E= -680.659576372688 Delta-E= -0.000001045182 Rises=F Damp=F DIIS: error= 9.92D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.659576372688 IErMin= 5 ErrMin= 9.92D-06 ErrMax= 9.92D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-07 BMatP= 1.48D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.554D-03-0.558D-02 0.163D+00 0.347D+00 0.496D+00 Coeff: -0.554D-03-0.558D-02 0.163D+00 0.347D+00 0.496D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=7.03D-07 MaxDP=2.72D-05 DE=-1.05D-06 OVMax= 1.30D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.48D-07 CP: 1.00D+00 1.06D+00 9.81D-01 7.40D-01 6.16D-01 E= -680.659576472595 Delta-E= -0.000000099908 Rises=F Damp=F DIIS: error= 2.62D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -680.659576472595 IErMin= 6 ErrMin= 2.62D-06 ErrMax= 2.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-09 BMatP= 1.26D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.291D-03-0.104D-01 0.475D-01 0.121D+00 0.258D+00 0.583D+00 Coeff: 0.291D-03-0.104D-01 0.475D-01 0.121D+00 0.258D+00 0.583D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.37D-07 MaxDP=1.36D-05 DE=-9.99D-08 OVMax= 3.07D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.27D-07 CP: 1.00D+00 1.06D+00 9.89D-01 7.44D-01 6.66D-01 CP: 6.10D-01 E= -680.659576478612 Delta-E= -0.000000006017 Rises=F Damp=F DIIS: error= 1.09D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -680.659576478612 IErMin= 7 ErrMin= 1.09D-06 ErrMax= 1.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.15D-09 BMatP= 8.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.210D-03-0.611D-02 0.194D-01 0.542D-01 0.127D+00 0.359D+00 Coeff-Com: 0.445D+00 Coeff: 0.210D-03-0.611D-02 0.194D-01 0.542D-01 0.127D+00 0.359D+00 Coeff: 0.445D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=7.63D-08 MaxDP=4.13D-06 DE=-6.02D-09 OVMax= 6.84D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.98D-08 CP: 1.00D+00 1.06D+00 9.89D-01 7.44D-01 6.71D-01 CP: 7.13D-01 6.49D-01 E= -680.659576479394 Delta-E= -0.000000000781 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -680.659576479394 IErMin= 8 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-11 BMatP= 1.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.505D-04-0.122D-02 0.203D-02 0.761D-02 0.188D-01 0.791D-01 Coeff-Com: 0.187D+00 0.706D+00 Coeff: 0.505D-04-0.122D-02 0.203D-02 0.761D-02 0.188D-01 0.791D-01 Coeff: 0.187D+00 0.706D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.70D-08 MaxDP=5.78D-07 DE=-7.81D-10 OVMax= 1.77D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.12D-08 CP: 1.00D+00 1.06D+00 9.89D-01 7.46D-01 6.72D-01 CP: 7.20D-01 7.02D-01 9.00D-01 E= -680.659576479445 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -680.659576479445 IErMin= 9 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-11 BMatP= 4.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.510D-05 0.577D-06-0.990D-03-0.166D-02-0.411D-02 0.413D-02 Coeff-Com: 0.511D-01 0.400D+00 0.552D+00 Coeff: 0.510D-05 0.577D-06-0.990D-03-0.166D-02-0.411D-02 0.413D-02 Coeff: 0.511D-01 0.400D+00 0.552D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.80D-09 MaxDP=3.86D-07 DE=-5.09D-11 OVMax= 1.13D-06 Error on total polarization charges = 0.05026 SCF Done: E(RB3LYP) = -680.659576479 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0049 KE= 6.773460360487D+02 PE=-3.447674751135D+03 EE= 1.159873111540D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 5.04 (included in total energy above) Leave Link 502 at Thu Jul 16 12:25:52 2026, MaxMem= 13421772800 cpu: 1753.0 elap: 70.9 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17765 LenP2D= 41049. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 256 Leave Link 701 at Thu Jul 16 12:25:54 2026, MaxMem= 13421772800 cpu: 38.0 elap: 1.6 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:25:54 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:26:22 2026, MaxMem= 13421772800 cpu: 714.5 elap: 28.6 (Enter /opt/g16/l716.exe) Dipole = 2.26213782D+00 6.66676346D-01-9.79324751D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001207830 -0.001364271 -0.000305747 2 6 -0.000278982 -0.000185153 -0.000253389 3 7 -0.000697558 0.001639255 -0.000013908 4 6 0.000771397 0.000373455 0.002933198 5 6 0.000682165 0.000476996 -0.000078819 6 6 -0.000851627 -0.000994339 -0.000462185 7 7 -0.000950346 0.000156938 -0.000608983 8 6 0.002686787 -0.000308884 0.000667709 9 7 -0.000091398 -0.001342625 -0.000660673 10 6 0.000116079 -0.000066770 0.000066737 11 8 -0.000166909 -0.000023905 0.000271628 12 8 -0.000137154 0.000486525 -0.001020484 13 6 -0.000046109 0.000683003 -0.000305394 14 6 -0.000054713 0.000328915 -0.000319733 15 1 0.000067116 0.000379780 0.000032383 16 1 -0.000317029 -0.000115148 0.000031663 17 1 0.000156034 -0.000151321 0.000075190 18 1 0.000086233 0.000197446 -0.000017711 19 1 -0.000279024 0.000049648 0.000086825 20 1 -0.000089967 -0.000167387 -0.000193637 21 1 0.000187243 -0.000046089 0.000089199 22 1 0.000043596 0.000254311 -0.000024524 23 1 0.000104724 -0.000088705 -0.000178065 24 1 0.000267270 -0.000171674 0.000188720 ------------------------------------------------------------------- Cartesian Forces: Max 0.002933198 RMS 0.000677585 Leave Link 716 at Thu Jul 16 12:26:22 2026, MaxMem= 13421772800 cpu: 0.9 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001622814 RMS 0.000425487 Search for a local minimum. Step number 7 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .42549D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -5.24D-05 DEPred=-1.08D-04 R= 4.88D-01 Trust test= 4.88D-01 RLast= 2.21D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 1 1 0 Eigenvalues --- 0.00135 0.00631 0.00705 0.00850 0.01003 Eigenvalues --- 0.01146 0.01296 0.01366 0.01589 0.01603 Eigenvalues --- 0.01750 0.01886 0.01999 0.03907 0.05074 Eigenvalues --- 0.07332 0.07350 0.07496 0.07547 0.07600 Eigenvalues --- 0.07711 0.15564 0.15985 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16035 0.16049 0.16071 Eigenvalues --- 0.16676 0.23884 0.24725 0.24905 0.24963 Eigenvalues --- 0.24981 0.24995 0.25011 0.25096 0.25771 Eigenvalues --- 0.31376 0.33703 0.33741 0.33763 0.33803 Eigenvalues --- 0.33829 0.33833 0.33882 0.33910 0.34100 Eigenvalues --- 0.34393 0.34555 0.34904 0.36563 0.36636 Eigenvalues --- 0.37665 0.39034 0.39276 0.40841 0.41933 Eigenvalues --- 0.44158 0.49811 0.52002 0.55206 0.88907 Eigenvalues --- 0.94458 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 RFO step: Lambda=-1.81899283D-04. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -5.24D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1729833025D-01 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 5.51D-04 Info= 0 Equed=N FErr= 1.42D-13 BErr= 7.73D-17 DidBck=F Rises=F RFO-DIIS coefs: 0.92377 0.86513 -0.78890 Iteration 1 RMS(Cart)= 0.01124284 RMS(Int)= 0.00011653 Iteration 2 RMS(Cart)= 0.00012222 RMS(Int)= 0.00003134 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003134 ITry= 1 IFail=0 DXMaxC= 4.71D-02 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63899 -0.00051 0.00069 -0.00090 -0.00020 2.63879 R2 2.66112 -0.00024 0.00085 -0.00071 0.00012 2.66124 R3 2.76994 0.00049 -0.00204 0.00219 0.00015 2.77009 R4 2.60081 -0.00095 0.00202 -0.00266 -0.00061 2.60020 R5 2.32549 -0.00016 -0.00075 0.00042 -0.00033 2.32516 R6 2.59461 -0.00151 0.00254 -0.00336 -0.00081 2.59380 R7 2.76453 0.00013 -0.00137 0.00103 -0.00033 2.76420 R8 2.68157 0.00016 -0.00011 0.00057 0.00043 2.68200 R9 2.33172 0.00041 -0.00115 0.00094 -0.00021 2.33152 R10 2.60329 0.00094 -0.00248 0.00291 0.00042 2.60371 R11 2.61759 -0.00026 -0.00039 0.00001 -0.00038 2.61721 R12 2.55858 -0.00080 0.00079 -0.00117 -0.00038 2.55820 R13 2.53799 -0.00015 0.00018 -0.00007 0.00011 2.53810 R14 2.75317 0.00052 -0.00176 0.00180 0.00004 2.75321 R15 2.51879 -0.00038 0.00040 -0.00055 -0.00015 2.51865 R16 2.03710 -0.00010 -0.00011 -0.00000 -0.00011 2.03699 R17 2.05366 -0.00021 0.00090 -0.00071 0.00019 2.05385 R18 2.05018 -0.00010 0.00000 -0.00006 -0.00005 2.05013 R19 2.06058 -0.00006 0.00003 -0.00009 -0.00007 2.06052 R20 2.05622 -0.00010 0.00050 -0.00032 0.00018 2.05640 R21 2.05764 -0.00027 0.00027 -0.00054 -0.00027 2.05737 R22 2.05456 -0.00017 0.00022 -0.00036 -0.00014 2.05442 R23 2.05135 -0.00006 0.00048 -0.00032 0.00016 2.05152 R24 2.06092 -0.00012 0.00008 -0.00018 -0.00010 2.06082 R25 2.04888 -0.00027 0.00034 -0.00057 -0.00023 2.04865 A1 2.19556 0.00044 -0.00124 0.00128 0.00004 2.19560 A2 2.02618 -0.00017 -0.00150 0.00058 -0.00092 2.02526 A3 2.05991 -0.00027 0.00262 -0.00161 0.00101 2.06091 A4 2.05784 0.00004 0.00042 0.00013 0.00054 2.05838 A5 2.10985 0.00008 -0.00036 0.00053 0.00008 2.10993 A6 2.11547 -0.00012 0.00002 -0.00054 -0.00061 2.11487 A7 2.08323 0.00047 -0.00135 0.00162 0.00021 2.08344 A8 2.07538 -0.00038 -0.00013 -0.00061 -0.00090 2.07448 A9 2.12351 -0.00009 0.00246 -0.00137 0.00093 2.12445 A10 1.96065 -0.00081 0.00130 -0.00224 -0.00095 1.95969 A11 2.11607 0.00045 -0.00049 0.00134 0.00089 2.11696 A12 2.20621 0.00038 -0.00079 0.00106 0.00032 2.20653 A13 2.14366 0.00028 -0.00021 0.00095 0.00072 2.14438 A14 2.30199 0.00028 -0.00157 0.00115 -0.00041 2.30158 A15 1.83735 -0.00056 0.00180 -0.00209 -0.00027 1.83708 A16 2.12276 -0.00042 0.00097 -0.00142 -0.00043 2.12233 A17 2.21701 -0.00067 0.00206 -0.00274 -0.00071 2.21630 A18 1.94340 0.00109 -0.00299 0.00412 0.00112 1.94452 A19 1.84924 -0.00070 0.00139 -0.00221 -0.00081 1.84842 A20 2.23069 0.00053 -0.00142 0.00176 0.00033 2.23102 A21 2.20324 0.00017 0.00003 0.00046 0.00049 2.20373 A22 1.97928 0.00162 -0.00400 0.00557 0.00162 1.98090 A23 2.12895 -0.00119 0.00443 -0.00519 -0.00074 2.12821 A24 2.17494 -0.00044 -0.00048 -0.00041 -0.00087 2.17407 A25 1.81546 -0.00144 0.00380 -0.00544 -0.00162 1.81383 A26 1.90889 0.00024 -0.00006 0.00084 0.00078 1.90967 A27 1.88953 0.00031 -0.00186 0.00239 0.00053 1.89006 A28 1.93598 -0.00035 0.00188 -0.00211 -0.00023 1.93575 A29 1.91290 -0.00023 0.00104 -0.00120 -0.00017 1.91274 A30 1.90649 0.00003 -0.00093 0.00029 -0.00064 1.90586 A31 1.90991 -0.00000 -0.00007 -0.00020 -0.00027 1.90964 A32 1.92171 0.00041 -0.00026 0.00170 0.00144 1.92314 A33 1.92586 -0.00009 -0.00047 0.00034 -0.00013 1.92573 A34 1.88613 -0.00020 0.00118 -0.00153 -0.00035 1.88579 A35 1.90806 -0.00002 -0.00092 0.00065 -0.00027 1.90779 A36 1.91063 -0.00009 0.00055 -0.00068 -0.00013 1.91050 A37 1.91129 -0.00001 -0.00004 -0.00053 -0.00057 1.91072 A38 1.90798 0.00023 0.00045 0.00073 0.00118 1.90916 A39 1.93300 0.00004 -0.00106 0.00065 -0.00041 1.93259 A40 1.89041 0.00027 -0.00153 0.00205 0.00052 1.89093 A41 1.90696 -0.00017 0.00073 -0.00124 -0.00051 1.90645 A42 1.91622 -0.00023 0.00016 -0.00095 -0.00079 1.91543 A43 1.90920 -0.00015 0.00123 -0.00122 0.00001 1.90921 D1 0.08115 0.00018 0.00105 -0.00061 0.00047 0.08162 D2 -3.06802 0.00033 -0.01266 0.01645 0.00382 -3.06420 D3 -3.12142 0.00021 -0.00136 0.00439 0.00307 -3.11835 D4 0.01259 0.00035 -0.01507 0.02145 0.00642 0.01901 D5 -0.04683 -0.00047 -0.00003 -0.00736 -0.00738 -0.05421 D6 3.07209 0.00050 0.01458 -0.00024 0.01433 3.08642 D7 -3.12638 -0.00050 0.00252 -0.01253 -0.00997 -3.13636 D8 -0.00746 0.00047 0.01713 -0.00541 0.01174 0.00428 D9 0.72699 0.00010 0.01353 0.00579 0.01933 0.74632 D10 -1.37510 0.00013 0.01300 0.00646 0.01947 -1.35564 D11 2.81443 0.00011 0.01309 0.00627 0.01937 2.83380 D12 -2.47063 0.00015 0.01122 0.01049 0.02170 -2.44894 D13 1.71046 0.00018 0.01068 0.01115 0.02183 1.73230 D14 -0.38319 0.00016 0.01077 0.01097 0.02173 -0.36146 D15 -0.07467 0.00019 -0.00300 0.00974 0.00673 -0.06794 D16 3.11554 0.00024 -0.01739 0.01810 0.00080 3.11634 D17 3.07452 0.00005 0.01077 -0.00739 0.00337 3.07789 D18 -0.01845 0.00010 -0.00362 0.00098 -0.00256 -0.02102 D19 0.04288 -0.00023 0.00399 -0.01045 -0.00645 0.03643 D20 -3.09244 -0.00019 -0.00238 -0.00157 -0.00398 -3.09642 D21 3.13447 -0.00029 0.01858 -0.01903 -0.00039 3.13408 D22 -0.00085 -0.00025 0.01221 -0.01015 0.00208 0.00123 D23 -0.76488 -0.00011 -0.00458 -0.00984 -0.01439 -0.77927 D24 -2.84833 -0.00016 -0.00471 -0.01028 -0.01495 -2.86328 D25 1.33909 -0.00014 -0.00459 -0.01026 -0.01481 1.32428 D26 2.42649 -0.00008 -0.01905 -0.00136 -0.02044 2.40605 D27 0.34305 -0.00012 -0.01917 -0.00180 -0.02100 0.32205 D28 -1.75271 -0.00010 -0.01905 -0.00179 -0.02087 -1.77358 D29 0.00975 0.00043 0.00100 0.00676 0.00772 0.01747 D30 3.12785 0.00056 0.00239 0.00765 0.01002 3.13786 D31 -3.10776 -0.00060 -0.01454 -0.00081 -0.01535 -3.12311 D32 0.01033 -0.00048 -0.01314 0.00009 -0.01305 -0.00272 D33 -0.00955 -0.00011 -0.00302 0.00171 -0.00132 -0.01086 D34 3.12667 -0.00015 0.00249 -0.00592 -0.00344 3.12323 D35 -3.13301 -0.00022 -0.00406 0.00099 -0.00308 -3.13610 D36 0.00321 -0.00025 0.00145 -0.00664 -0.00521 -0.00200 D37 -3.12855 0.00030 0.00388 0.00032 0.00420 -3.12435 D38 0.00766 0.00016 0.00356 0.00082 0.00438 0.01204 D39 -0.00742 0.00042 0.00508 0.00113 0.00621 -0.00121 D40 3.12879 0.00028 0.00477 0.00162 0.00639 3.13518 D41 3.13823 -0.00005 -0.00147 0.00119 -0.00028 3.13795 D42 0.00237 -0.00002 -0.00733 0.00932 0.00198 0.00436 D43 0.00966 -0.00045 -0.01041 0.00493 -0.00547 0.00419 D44 -3.13745 -0.00011 -0.00160 -0.00096 -0.00255 -3.13999 D45 -3.12666 -0.00032 -0.01007 0.00444 -0.00565 -3.13231 D46 0.00942 0.00002 -0.00127 -0.00145 -0.00272 0.00669 D47 1.00644 0.00022 0.01700 -0.00057 0.01643 1.02287 D48 -1.10134 0.00004 0.01862 -0.00271 0.01591 -1.08542 D49 3.09253 0.00022 0.01823 -0.00133 0.01690 3.10943 D50 -2.14157 0.00005 0.01663 0.00001 0.01664 -2.12493 D51 2.03384 -0.00013 0.01825 -0.00213 0.01613 2.04996 D52 -0.05548 0.00006 0.01786 -0.00074 0.01712 -0.03837 D53 -0.00754 0.00030 0.01102 -0.00878 0.00225 -0.00529 D54 3.13974 -0.00005 0.00190 -0.00268 -0.00077 3.13897 Item Value Threshold Converged? Maximum Force 0.001623 0.000450 NO RMS Force 0.000425 0.000300 NO Maximum Displacement 0.047104 0.001800 NO RMS Displacement 0.011242 0.001200 NO Predicted change in Energy=-7.860650D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:26:22 2026, MaxMem= 13421772800 cpu: 1.1 elap: 0.1 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.536872 0.645583 -0.096237 2 6 0 1.682293 -0.742362 -0.144779 3 7 0 0.541517 -1.511314 -0.119762 4 6 0 0.323847 1.341442 0.069806 5 6 0 -0.794691 0.469182 0.117953 6 6 0 -0.678530 -0.901047 0.032030 7 7 0 -2.149817 0.711230 0.270205 8 6 0 -2.742011 -0.494256 0.264353 9 7 0 -1.885814 -1.506253 0.125887 10 6 0 0.668826 -2.966191 -0.201972 11 8 0 2.797074 -1.258730 -0.212388 12 8 0 0.297787 2.571749 0.158648 13 6 0 -2.816785 1.998343 0.415644 14 6 0 2.776927 1.425001 -0.155802 15 1 0 -3.809317 -0.605750 0.366116 16 1 0 1.384868 -3.222925 -0.978255 17 1 0 -0.302608 -3.379413 -0.452040 18 1 0 1.005730 -3.381671 0.748185 19 1 0 -2.606681 2.629610 -0.445483 20 1 0 -2.478216 2.499788 1.320753 21 1 0 -3.886910 1.817792 0.479968 22 1 0 3.434119 0.999671 -0.907969 23 1 0 3.283996 1.417994 0.809652 24 1 0 2.526123 2.445227 -0.423213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.396386 0.000000 3 N 2.375602 1.375966 0.000000 4 C 1.408269 2.496731 2.867322 0.000000 5 C 2.348016 2.769895 2.400900 1.419254 0.000000 6 C 2.704907 2.372748 1.372582 2.456613 1.377826 7 N 3.705438 4.119492 3.512130 2.560535 1.384968 8 C 4.442757 4.450102 3.458830 3.578703 2.177544 9 N 4.049014 3.658986 2.439734 3.604873 2.256757 10 C 3.716126 2.444546 1.462749 4.329963 3.747803 11 O 2.286483 1.230424 2.271545 3.599636 3.999447 12 O 2.304433 3.604477 4.099795 1.233785 2.369800 13 C 4.587626 5.297853 4.886976 3.227180 2.552610 14 C 1.465871 2.428128 3.690569 2.464850 3.707423 15 H 5.510112 5.517015 4.470556 4.578471 3.210145 16 H 3.970694 2.633693 2.092335 4.801838 4.425359 17 H 4.439693 3.314857 2.076716 4.790746 3.921571 18 H 4.148968 2.867242 2.113543 4.820058 4.297415 19 H 4.607317 5.464057 5.211957 3.242359 2.875451 20 H 4.644014 5.474409 5.223294 3.279967 2.899025 21 H 5.578843 6.161227 5.572574 4.257418 3.392878 22 H 2.093761 2.585737 3.910686 3.278208 4.383694 23 H 2.114166 2.853687 4.118962 3.052166 4.244335 24 H 2.079483 3.309123 4.436773 2.512256 3.901976 6 7 8 9 10 6 C 0.000000 7 N 2.195643 0.000000 8 C 2.115988 1.343102 0.000000 9 N 1.353741 2.237801 1.332810 0.000000 10 C 2.476883 4.657374 4.238128 2.960591 0.000000 11 O 3.502500 5.346529 5.611877 4.701610 2.728548 12 O 3.609645 3.076483 4.318788 4.625936 5.562059 13 C 3.622948 1.456934 2.498305 3.637699 6.097338 14 C 4.169648 4.996375 5.858221 5.514775 4.871220 15 H 3.162378 2.120748 1.077928 2.137400 5.093934 16 H 3.266406 5.434172 5.101062 3.855315 1.086850 17 H 2.553026 4.546117 3.845522 2.519776 1.084882 18 H 3.082711 5.190162 4.755714 3.502210 1.090378 19 H 4.051089 2.097884 3.206356 4.236918 6.488547 20 H 4.057752 2.100103 3.185885 4.222204 6.488412 21 H 4.229236 2.070259 2.588986 3.896028 6.641255 22 H 4.627118 5.714162 6.461481 5.970779 4.886036 23 H 4.656636 5.506073 6.345613 5.978770 5.204188 24 H 4.655599 5.035076 6.071782 5.948184 5.725552 11 12 13 14 15 11 O 0.000000 12 O 4.588754 0.000000 13 C 6.520610 3.177326 0.000000 14 C 2.684402 2.749553 5.651981 0.000000 15 H 6.663741 5.196908 2.787270 6.911943 0.000000 16 H 2.537507 6.004376 6.845325 4.921125 5.969630 17 H 3.763344 6.012466 5.999519 5.714340 4.545282 18 H 2.939132 6.024279 6.608082 5.201771 5.571031 19 H 6.661388 2.967197 1.088201 5.524331 3.545784 20 H 6.656249 3.010292 1.088714 5.563444 3.511058 21 H 7.390533 4.264198 1.087154 6.705610 2.427456 22 H 2.447454 3.666835 6.467078 1.085616 7.527817 23 H 2.906288 3.266863 6.140975 1.090537 7.389678 24 H 3.719833 2.306523 5.426790 1.084100 7.075966 16 17 18 19 20 16 H 0.000000 17 H 1.774532 0.000000 18 H 1.774694 1.775469 0.000000 19 H 7.104117 6.435616 7.114060 0.000000 20 H 7.277245 6.514681 6.859830 1.775654 0.000000 21 H 7.438204 6.381756 7.144528 1.776089 1.776641 22 H 4.694112 5.774719 5.275991 6.273903 6.494094 23 H 5.323667 6.121332 5.313291 6.143570 5.885115 24 H 5.808484 6.475259 6.134860 5.136163 5.299792 21 22 23 24 21 H 0.000000 22 H 7.496209 0.000000 23 H 7.189604 1.774191 0.000000 24 H 6.506642 1.774564 1.774693 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.66D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.260086 -1.092138 -0.029612 2 6 0 -1.841572 0.176787 0.010350 3 7 0 -1.006617 1.269899 -0.024866 4 6 0 0.121105 -1.366305 -0.010451 5 6 0 0.904737 -0.183012 -0.015077 6 6 0 0.352647 1.079366 -0.015862 7 7 0 2.274867 0.018428 0.002298 8 6 0 2.451122 1.349898 0.009004 9 7 0 1.309175 2.037139 0.002571 10 6 0 -1.595642 2.608784 -0.016374 11 8 0 -3.063258 0.310194 0.070584 12 8 0 0.544223 -2.525107 0.008866 13 6 0 3.326162 -0.990135 0.017633 14 6 0 -2.188875 -2.226177 -0.020464 15 1 0 3.432745 1.795094 0.021020 16 1 0 -2.431287 2.640281 -0.710599 17 1 0 -0.835798 3.317058 -0.329351 18 1 0 -1.948103 2.872564 0.981181 19 1 0 3.240137 -1.635555 -0.854271 20 1 0 3.257822 -1.594198 0.920813 21 1 0 4.284769 -0.477783 -0.004093 22 1 0 -3.019938 -2.016715 -0.686814 23 1 0 -2.570941 -2.404094 0.985339 24 1 0 -1.656605 -3.105874 -0.364115 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0695909 0.7033811 0.4278456 Leave Link 202 at Thu Jul 16 12:26:22 2026, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 929.8341934174 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1843 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-08 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 126 GePol: Fraction of low-weight points (<1% of avg) = 6.84% GePol: Cavity surface area = 206.138 Ang**2 GePol: Cavity volume = 185.756 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0080286076 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 929.8422220249 Hartrees. Leave Link 301 at Thu Jul 16 12:26:23 2026, MaxMem= 13421772800 cpu: 1.8 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17766 LenP2D= 41049. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.69D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:26:24 2026, MaxMem= 13421772800 cpu: 35.4 elap: 1.6 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:26:24 2026, MaxMem= 13421772800 cpu: 2.3 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine_water.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000031 0.000186 -0.000188 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -680.619596923353 Leave Link 401 at Thu Jul 16 12:26:26 2026, MaxMem= 13421772800 cpu: 51.6 elap: 2.1 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 10189947. Iteration 1 A*A^-1 deviation from unit magnitude is 6.99D-15 for 222. Iteration 1 A*A^-1 deviation from orthogonality is 2.72D-15 for 1837 1453. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 222. Iteration 1 A^-1*A deviation from orthogonality is 3.95D-14 for 1831 773. E= -680.659301109551 DIIS: error= 5.00D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.659301109551 IErMin= 1 ErrMin= 5.00D-04 ErrMax= 5.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.71D-04 BMatP= 2.71D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.00D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=6.45D-05 MaxDP=4.35D-03 OVMax= 4.39D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.45D-05 CP: 1.00D+00 E= -680.659653562316 Delta-E= -0.000352452766 Rises=F Damp=F DIIS: error= 4.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.659653562316 IErMin= 2 ErrMin= 4.07D-05 ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-06 BMatP= 2.71D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.606D-01 0.106D+01 Coeff: -0.606D-01 0.106D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.26D-06 MaxDP=2.56D-04 DE=-3.52D-04 OVMax= 5.25D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.79D-06 CP: 1.00D+00 1.06D+00 E= -680.659656694124 Delta-E= -0.000003131808 Rises=F Damp=F DIIS: error= 2.79D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -680.659656694124 IErMin= 3 ErrMin= 2.79D-05 ErrMax= 2.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-07 BMatP= 2.08D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.304D-01 0.489D+00 0.541D+00 Coeff: -0.304D-01 0.489D+00 0.541D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.09D-06 MaxDP=1.73D-04 DE=-3.13D-06 OVMax= 3.36D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.45D-06 CP: 1.00D+00 1.07D+00 6.14D-01 E= -680.659657144692 Delta-E= -0.000000450568 Rises=F Damp=F DIIS: error= 1.79D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -680.659657144692 IErMin= 4 ErrMin= 1.79D-05 ErrMax= 1.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-07 BMatP= 9.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.505D-02 0.631D-01 0.369D+00 0.573D+00 Coeff: -0.505D-02 0.631D-01 0.369D+00 0.573D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=7.27D-05 DE=-4.51D-07 OVMax= 1.37D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.34D-07 CP: 1.00D+00 1.07D+00 7.81D-01 6.80D-01 E= -680.659657378846 Delta-E= -0.000000234154 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.659657378846 IErMin= 5 ErrMin= 3.26D-06 ErrMax= 3.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-08 BMatP= 3.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.468D-03-0.342D-02 0.137D+00 0.263D+00 0.603D+00 Coeff: -0.468D-03-0.342D-02 0.137D+00 0.263D+00 0.603D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=1.19D-05 DE=-2.34D-07 OVMax= 2.69D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.07D+00 7.89D-01 7.15D-01 8.18D-01 E= -680.659657384900 Delta-E= -0.000000006054 Rises=F Damp=F DIIS: error= 1.57D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -680.659657384900 IErMin= 6 ErrMin= 1.57D-06 ErrMax= 1.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.06D-09 BMatP= 1.06D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.357D-03-0.110D-01 0.397D-01 0.941D-01 0.387D+00 0.490D+00 Coeff: 0.357D-03-0.110D-01 0.397D-01 0.941D-01 0.387D+00 0.490D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=7.62D-08 MaxDP=5.06D-06 DE=-6.05D-09 OVMax= 1.13D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 4.47D-08 CP: 1.00D+00 1.07D+00 7.93D-01 7.21D-01 8.57D-01 CP: 6.34D-01 E= -680.659657387142 Delta-E= -0.000000002242 Rises=F Damp=F DIIS: error= 4.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -680.659657387142 IErMin= 7 ErrMin= 4.02D-07 ErrMax= 4.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-10 BMatP= 3.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.236D-03-0.647D-02 0.172D-01 0.439D-01 0.204D+00 0.292D+00 Coeff-Com: 0.449D+00 Coeff: 0.236D-03-0.647D-02 0.172D-01 0.439D-01 0.204D+00 0.292D+00 Coeff: 0.449D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=1.63D-06 DE=-2.24D-09 OVMax= 3.18D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.52D-08 CP: 1.00D+00 1.07D+00 7.93D-01 7.23D-01 8.60D-01 CP: 6.63D-01 7.83D-01 E= -680.659657387264 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 7.29D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -680.659657387264 IErMin= 8 ErrMin= 7.29D-08 ErrMax= 7.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.51D-12 BMatP= 1.62D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-04-0.697D-03 0.105D-03 0.130D-02 0.154D-01 0.336D-01 Coeff-Com: 0.181D+00 0.769D+00 Coeff: 0.349D-04-0.697D-03 0.105D-03 0.130D-02 0.154D-01 0.336D-01 Coeff: 0.181D+00 0.769D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.85D-09 MaxDP=3.14D-07 DE=-1.22D-10 OVMax= 9.16D-07 Error on total polarization charges = 0.05026 SCF Done: E(RB3LYP) = -680.659657387 A.U. after 8 cycles NFock= 8 Conv=0.69D-08 -V/T= 2.0049 KE= 6.773495481431D+02 PE=-3.447768304046D+03 EE= 1.159916876491D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 5.04 (included in total energy above) Leave Link 502 at Thu Jul 16 12:27:29 2026, MaxMem= 13421772800 cpu: 1546.7 elap: 62.6 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17766 LenP2D= 41049. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 255 Leave Link 701 at Thu Jul 16 12:27:31 2026, MaxMem= 13421772800 cpu: 41.5 elap: 1.8 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:27:31 2026, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:27:59 2026, MaxMem= 13421772800 cpu: 711.2 elap: 28.5 (Enter /opt/g16/l716.exe) Dipole = 2.26224748D+00 6.67330672D-01-9.47338427D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000993483 -0.001186993 0.000221839 2 6 -0.000341403 -0.000112537 0.000448771 3 7 -0.000580353 0.001522780 -0.000245181 4 6 0.000332398 0.000243113 -0.000384831 5 6 0.000877443 0.000505023 0.000169771 6 6 -0.000440854 -0.000963067 0.000100795 7 7 -0.000854215 -0.000152703 0.000065154 8 6 0.001805087 -0.000232129 0.000188415 9 7 -0.000101412 -0.000718045 -0.000627365 10 6 0.000139757 -0.000258231 0.000088799 11 8 0.000184606 0.000016908 -0.000031138 12 8 -0.000067290 0.000429200 0.000230932 13 6 -0.000130650 0.000633491 -0.000096653 14 6 0.000056695 0.000253371 -0.000089898 15 1 -0.000006949 0.000395553 0.000007761 16 1 -0.000298481 -0.000105918 0.000008613 17 1 0.000167111 -0.000064712 0.000075745 18 1 0.000081543 0.000234556 -0.000003478 19 1 -0.000186088 -0.000057090 0.000048108 20 1 -0.000069843 -0.000169172 -0.000141215 21 1 0.000124192 -0.000046855 0.000041699 22 1 0.000048772 0.000123586 -0.000073708 23 1 0.000113302 -0.000098077 -0.000190318 24 1 0.000140116 -0.000192054 0.000187386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001805087 RMS 0.000449337 Leave Link 716 at Thu Jul 16 12:28:00 2026, MaxMem= 13421772800 cpu: 0.9 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001077985 RMS 0.000291730 Search for a local minimum. Step number 8 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29173D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.09D-05 DEPred=-7.86D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 8.75D-02 DXNew= 1.4270D+00 2.6260D-01 Trust test= 1.03D+00 RLast= 8.75D-02 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 0 1 1 0 Eigenvalues --- 0.00097 0.00628 0.00675 0.00850 0.00991 Eigenvalues --- 0.01148 0.01317 0.01373 0.01599 0.01624 Eigenvalues --- 0.01736 0.01989 0.02266 0.04887 0.05338 Eigenvalues --- 0.07335 0.07349 0.07488 0.07540 0.07593 Eigenvalues --- 0.07717 0.15799 0.15988 0.16000 0.16000 Eigenvalues --- 0.16006 0.16015 0.16036 0.16042 0.16236 Eigenvalues --- 0.16609 0.23980 0.24730 0.24928 0.24982 Eigenvalues --- 0.24991 0.24999 0.25093 0.25185 0.25949 Eigenvalues --- 0.30790 0.33702 0.33741 0.33764 0.33804 Eigenvalues --- 0.33832 0.33836 0.33885 0.33922 0.34085 Eigenvalues --- 0.34384 0.34544 0.35068 0.36563 0.36840 Eigenvalues --- 0.37530 0.38949 0.39350 0.40764 0.42264 Eigenvalues --- 0.44120 0.49407 0.51456 0.52793 0.89789 Eigenvalues --- 0.94365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 RFO step: Lambda=-1.56176783D-04. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -8.09D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2747469148D-01 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 1.05D-04 Info= 0 Equed=N FErr= 5.86D-13 BErr= 7.96D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.29019 -1.01458 0.48150 -0.75711 Iteration 1 RMS(Cart)= 0.03160225 RMS(Int)= 0.00087038 Iteration 2 RMS(Cart)= 0.00090437 RMS(Int)= 0.00004408 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00004408 ITry= 1 IFail=0 DXMaxC= 1.46D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63879 -0.00061 0.00079 -0.00120 -0.00040 2.63838 R2 2.66124 -0.00013 0.00166 -0.00053 0.00112 2.66236 R3 2.77009 0.00036 -0.00293 0.00217 -0.00075 2.76934 R4 2.60020 -0.00075 0.00204 -0.00217 -0.00011 2.60009 R5 2.32516 0.00016 -0.00199 0.00102 -0.00096 2.32420 R6 2.59380 -0.00108 0.00252 -0.00294 -0.00040 2.59341 R7 2.76420 0.00019 -0.00276 0.00147 -0.00129 2.76290 R8 2.68200 0.00004 0.00066 0.00036 0.00101 2.68301 R9 2.33152 0.00045 -0.00230 0.00124 -0.00105 2.33046 R10 2.60371 0.00072 -0.00339 0.00336 -0.00003 2.60368 R11 2.61721 0.00015 -0.00138 0.00107 -0.00031 2.61690 R12 2.55820 -0.00049 0.00053 -0.00070 -0.00017 2.55803 R13 2.53810 -0.00030 0.00040 -0.00018 0.00021 2.53831 R14 2.75321 0.00042 -0.00281 0.00206 -0.00075 2.75245 R15 2.51865 -0.00028 0.00032 -0.00040 -0.00009 2.51855 R16 2.03699 -0.00003 -0.00041 0.00025 -0.00016 2.03683 R17 2.05385 -0.00018 0.00172 -0.00072 0.00100 2.05484 R18 2.05013 -0.00015 -0.00007 -0.00022 -0.00029 2.04984 R19 2.06052 -0.00007 -0.00007 -0.00010 -0.00017 2.06035 R20 2.05640 -0.00011 0.00102 -0.00033 0.00069 2.05710 R21 2.05737 -0.00022 -0.00004 -0.00052 -0.00055 2.05682 R22 2.05442 -0.00011 0.00004 -0.00016 -0.00012 2.05430 R23 2.05152 0.00003 0.00094 0.00006 0.00100 2.05252 R24 2.06082 -0.00012 -0.00004 -0.00023 -0.00027 2.06055 R25 2.04865 -0.00025 0.00011 -0.00061 -0.00050 2.04815 A1 2.19560 0.00045 -0.00177 0.00177 0.00001 2.19561 A2 2.02526 -0.00040 -0.00401 -0.00031 -0.00433 2.02093 A3 2.06091 -0.00005 0.00577 -0.00120 0.00455 2.06547 A4 2.05838 -0.00004 0.00173 -0.00026 0.00148 2.05986 A5 2.10993 -0.00009 -0.00030 -0.00037 -0.00074 2.10919 A6 2.11487 0.00013 -0.00134 0.00068 -0.00073 2.11414 A7 2.08344 0.00038 -0.00190 0.00162 -0.00041 2.08303 A8 2.07448 -0.00035 -0.00194 -0.00056 -0.00274 2.07175 A9 2.12445 -0.00004 0.00540 -0.00165 0.00353 2.12798 A10 1.95969 -0.00063 0.00038 -0.00192 -0.00163 1.95807 A11 2.11696 0.00041 0.00070 0.00127 0.00188 2.11884 A12 2.20653 0.00022 -0.00081 0.00063 -0.00027 2.20626 A13 2.14438 0.00017 0.00105 0.00065 0.00170 2.14608 A14 2.30158 0.00033 -0.00336 0.00166 -0.00171 2.29987 A15 1.83708 -0.00050 0.00236 -0.00234 0.00003 1.83711 A16 2.12233 -0.00033 0.00082 -0.00143 -0.00057 2.12176 A17 2.21630 -0.00035 0.00192 -0.00208 -0.00018 2.21612 A18 1.94452 0.00068 -0.00272 0.00350 0.00076 1.94528 A19 1.84842 -0.00040 0.00079 -0.00153 -0.00076 1.84766 A20 2.23102 0.00045 -0.00170 0.00191 0.00019 2.23121 A21 2.20373 -0.00005 0.00098 -0.00037 0.00059 2.20431 A22 1.98090 0.00107 -0.00353 0.00470 0.00116 1.98206 A23 2.12821 -0.00093 0.00586 -0.00553 0.00033 2.12854 A24 2.17407 -0.00014 -0.00235 0.00084 -0.00151 2.17256 A25 1.81383 -0.00085 0.00313 -0.00431 -0.00118 1.81265 A26 1.90967 0.00024 0.00124 0.00116 0.00240 1.91207 A27 1.89006 0.00020 -0.00179 0.00183 0.00004 1.89010 A28 1.93575 -0.00039 0.00274 -0.00301 -0.00026 1.93549 A29 1.91274 -0.00018 0.00122 -0.00114 0.00009 1.91282 A30 1.90586 0.00007 -0.00272 0.00095 -0.00177 1.90409 A31 1.90964 0.00006 -0.00068 0.00020 -0.00047 1.90917 A32 1.92314 0.00018 0.00179 0.00097 0.00275 1.92589 A33 1.92573 -0.00008 -0.00037 -0.00029 -0.00066 1.92506 A34 1.88579 -0.00015 0.00114 -0.00127 -0.00013 1.88566 A35 1.90779 0.00006 -0.00206 0.00135 -0.00072 1.90707 A36 1.91050 -0.00004 0.00062 -0.00061 0.00000 1.91051 A37 1.91072 0.00002 -0.00107 -0.00018 -0.00126 1.90946 A38 1.90916 0.00010 0.00283 -0.00011 0.00272 1.91189 A39 1.93259 0.00010 -0.00221 0.00113 -0.00109 1.93151 A40 1.89093 0.00010 -0.00134 0.00119 -0.00016 1.89078 A41 1.90645 -0.00013 0.00016 -0.00116 -0.00100 1.90545 A42 1.91543 -0.00010 -0.00134 -0.00016 -0.00149 1.91394 A43 1.90921 -0.00008 0.00189 -0.00088 0.00100 1.91021 D1 0.08162 0.00005 -0.00335 -0.00625 -0.00955 0.07206 D2 -3.06420 0.00006 -0.01395 0.00914 -0.00476 -3.06896 D3 -3.11835 0.00007 -0.00360 -0.00088 -0.00445 -3.12281 D4 0.01901 0.00008 -0.01421 0.01451 0.00034 0.01936 D5 -0.05421 -0.00006 -0.00060 0.00588 0.00527 -0.04894 D6 3.08642 -0.00011 0.03109 -0.01931 0.01177 3.09819 D7 -3.13636 -0.00007 -0.00007 0.00038 0.00033 -3.13603 D8 0.00428 -0.00012 0.03162 -0.02481 0.00682 0.01110 D9 0.74632 0.00010 0.05498 0.00736 0.06235 0.80867 D10 -1.35564 0.00014 0.05434 0.00816 0.06252 -1.29312 D11 2.83380 0.00011 0.05421 0.00781 0.06204 2.89584 D12 -2.44894 0.00014 0.05453 0.01240 0.06692 -2.38201 D13 1.73230 0.00017 0.05390 0.01320 0.06709 1.79938 D14 -0.36146 0.00014 0.05377 0.01285 0.06661 -0.29485 D15 -0.06794 0.00002 0.00418 0.00516 0.00933 -0.05861 D16 3.11634 0.00017 -0.02323 0.02075 -0.00232 3.11402 D17 3.07789 0.00002 0.01483 -0.01027 0.00452 3.08242 D18 -0.02102 0.00016 -0.01258 0.00532 -0.00713 -0.02815 D19 0.03643 -0.00007 -0.00127 -0.00460 -0.00585 0.03058 D20 -3.09642 -0.00009 -0.00387 -0.00290 -0.00679 -3.10320 D21 3.13408 -0.00022 0.02655 -0.02062 0.00603 3.14011 D22 0.00123 -0.00025 0.02396 -0.01892 0.00510 0.00632 D23 -0.77927 -0.00017 -0.03481 -0.01474 -0.04950 -0.82877 D24 -2.86328 -0.00021 -0.03595 -0.01511 -0.05102 -2.91430 D25 1.32428 -0.00017 -0.03565 -0.01470 -0.05031 1.27397 D26 2.40605 -0.00004 -0.06247 0.00115 -0.06137 2.34468 D27 0.32205 -0.00007 -0.06361 0.00077 -0.06289 0.25916 D28 -1.77358 -0.00004 -0.06331 0.00118 -0.06217 -1.83575 D29 0.01747 0.00000 0.00389 -0.00494 -0.00109 0.01638 D30 3.13786 0.00002 0.00723 -0.00687 0.00033 3.13820 D31 -3.12311 0.00006 -0.02978 0.02181 -0.00798 -3.13109 D32 -0.00272 0.00007 -0.02645 0.01989 -0.00655 -0.00927 D33 -0.01086 0.00005 -0.00311 0.00469 0.00158 -0.00929 D34 3.12323 0.00007 -0.00084 0.00321 0.00237 3.12560 D35 -3.13610 0.00004 -0.00562 0.00614 0.00050 -3.13559 D36 -0.00200 0.00005 -0.00335 0.00466 0.00130 -0.00070 D37 -3.12435 0.00004 0.00528 -0.00154 0.00373 -3.12063 D38 0.01204 0.00004 0.01077 -0.00023 0.01052 0.02256 D39 -0.00121 0.00006 0.00818 -0.00319 0.00498 0.00377 D40 3.13518 0.00006 0.01368 -0.00188 0.01178 -3.13623 D41 3.13795 -0.00012 -0.00048 -0.00571 -0.00617 3.13178 D42 0.00436 -0.00014 -0.00288 -0.00414 -0.00702 -0.00266 D43 0.00419 -0.00015 -0.01085 0.00079 -0.01006 -0.00587 D44 -3.13999 0.00001 -0.00444 0.00316 -0.00126 -3.14126 D45 -3.13231 -0.00015 -0.01619 -0.00050 -0.01672 3.13416 D46 0.00669 0.00002 -0.00977 0.00186 -0.00792 -0.00123 D47 1.02287 0.00011 0.05157 -0.00494 0.04664 1.06950 D48 -1.08542 -0.00003 0.05323 -0.00706 0.04617 -1.03925 D49 3.10943 0.00008 0.05405 -0.00588 0.04817 -3.12559 D50 -2.12493 0.00010 0.05813 -0.00338 0.05474 -2.07018 D51 2.04996 -0.00004 0.05978 -0.00550 0.05428 2.10425 D52 -0.03837 0.00008 0.06060 -0.00432 0.05628 0.01791 D53 -0.00529 0.00018 0.00859 0.00202 0.01061 0.00532 D54 3.13897 0.00001 0.00196 -0.00041 0.00156 3.14053 Item Value Threshold Converged? Maximum Force 0.001078 0.000450 NO RMS Force 0.000292 0.000300 YES Maximum Displacement 0.146208 0.001800 NO RMS Displacement 0.031609 0.001200 NO Predicted change in Energy=-7.483350D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:28:00 2026, MaxMem= 13421772800 cpu: 19.3 elap: 0.9 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.535894 0.646749 -0.086969 2 6 0 1.680257 -0.740923 -0.140100 3 7 0 0.540313 -1.510922 -0.112768 4 6 0 0.322132 1.343418 0.075260 5 6 0 -0.795845 0.469424 0.120595 6 6 0 -0.680118 -0.900825 0.034647 7 7 0 -2.151163 0.712138 0.268521 8 6 0 -2.742488 -0.493913 0.266685 9 7 0 -1.887643 -1.506217 0.122693 10 6 0 0.672298 -2.964222 -0.202935 11 8 0 2.794610 -1.256879 -0.208644 12 8 0 0.293295 2.573623 0.156592 13 6 0 -2.819295 1.999831 0.398691 14 6 0 2.779568 1.419827 -0.143857 15 1 0 -3.809720 -0.606162 0.367510 16 1 0 1.346719 -3.218590 -1.017086 17 1 0 -0.308708 -3.383728 -0.398595 18 1 0 1.063787 -3.377568 0.726910 19 1 0 -2.649103 2.606005 -0.489323 20 1 0 -2.447850 2.531271 1.272911 21 1 0 -3.884634 1.816286 0.513265 22 1 0 3.410657 1.034763 -0.939572 23 1 0 3.316887 1.354598 0.802711 24 1 0 2.528751 2.454716 -0.345843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.396173 0.000000 3 N 2.376424 1.375906 0.000000 4 C 1.408859 2.497071 2.868835 0.000000 5 C 2.347665 2.768390 2.400322 1.419786 0.000000 6 C 2.705640 2.372230 1.372371 2.458207 1.377810 7 N 3.704732 4.118026 3.511612 2.559893 1.384803 8 C 4.441929 4.448277 3.457611 3.578313 2.176874 9 N 4.049670 3.658504 2.439351 3.606353 2.257252 10 C 3.714615 2.441923 1.462064 4.330794 3.748338 11 O 2.285383 1.229915 2.270592 3.599347 3.997485 12 O 2.305692 3.605261 4.100863 1.233227 2.369636 13 C 4.586323 5.296036 4.886097 3.225530 2.552221 14 C 1.465473 2.424323 3.688430 2.468368 3.709012 15 H 5.509258 5.515041 4.469009 4.578042 3.209563 16 H 3.980170 2.649374 2.093851 4.801554 4.414334 17 H 4.443468 3.317712 2.076038 4.792537 3.918372 18 H 4.132846 2.843173 2.112688 4.823112 4.315691 19 H 4.638401 5.483361 5.221423 3.277364 2.893362 20 H 4.612040 5.453909 5.214264 3.243172 2.882389 21 H 5.577654 6.159076 5.571569 4.255859 3.392469 22 H 2.095763 2.605091 3.924664 3.265599 4.374725 23 H 2.112940 2.821109 4.093735 3.081861 4.261851 24 H 2.078827 3.312760 4.442352 2.506287 3.900241 6 7 8 9 10 6 C 0.000000 7 N 2.195522 0.000000 8 C 2.114897 1.343215 0.000000 9 N 1.353650 2.238707 1.332762 0.000000 10 C 2.478525 4.659380 4.240724 2.963969 0.000000 11 O 3.501386 5.344660 5.609592 4.700580 2.723833 12 O 3.610289 3.074578 4.317161 4.626309 5.562430 13 C 3.622486 1.456536 2.498416 3.638204 6.098770 14 C 4.169738 4.998298 5.858673 5.515038 4.864562 15 H 3.161017 2.120972 1.077845 2.136449 5.096503 16 H 3.253651 5.416510 5.078735 3.833069 1.087377 17 H 2.547636 4.540462 3.836263 2.507952 1.084730 18 H 3.107200 5.222233 4.797396 3.546544 1.090289 19 H 4.055774 2.099763 3.192140 4.226672 6.491622 20 H 4.054313 2.099064 3.201725 4.235345 6.489522 21 H 4.228556 2.069774 2.588883 3.896094 6.643179 22 H 4.629259 5.700650 6.453921 5.971346 4.902359 23 H 4.653268 5.531518 6.357700 5.977777 5.163079 24 H 4.658462 5.031462 6.070878 5.950887 5.729898 11 12 13 14 15 11 O 0.000000 12 O 4.589414 0.000000 13 C 6.518508 3.174282 0.000000 14 C 2.677532 2.757365 5.654911 0.000000 15 H 6.661274 5.195214 2.788031 6.912658 0.000000 16 H 2.568711 6.003078 6.825834 4.932595 5.943967 17 H 3.766981 6.013374 5.993448 5.716334 4.534189 18 H 2.892807 6.027901 6.640969 5.168862 5.617911 19 H 6.680918 3.012634 1.088568 5.567479 3.521251 20 H 6.635396 2.960041 1.088421 5.528873 3.538068 21 H 7.387679 4.260971 1.087090 6.708247 2.427985 22 H 2.483020 3.645217 6.444734 1.086145 7.518972 23 H 2.848758 3.323492 6.183226 1.090394 7.404222 24 H 3.723633 2.294306 5.418749 1.083837 7.074889 16 17 18 19 20 16 H 0.000000 17 H 1.774891 0.000000 18 H 1.773935 1.774976 0.000000 19 H 7.083151 6.431374 7.146182 0.000000 20 H 7.259734 6.508231 6.895222 1.775263 0.000000 21 H 7.420176 6.376432 7.176952 1.776338 1.775560 22 H 4.728304 5.800809 5.268170 6.276322 6.438689 23 H 5.301629 6.086033 5.241717 6.231245 5.902359 24 H 5.833881 6.491639 6.108392 5.182050 5.233812 21 22 23 24 21 H 0.000000 22 H 7.479491 0.000000 23 H 7.222108 1.773876 0.000000 24 H 6.502089 1.773849 1.774991 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.98D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.258243 -1.093773 -0.025677 2 6 0 -1.840078 0.174923 0.008627 3 7 0 -1.006670 1.269294 -0.021408 4 6 0 0.123652 -1.367442 -0.006822 5 6 0 0.905122 -0.182083 -0.011450 6 6 0 0.352569 1.080075 -0.013208 7 7 0 2.275025 0.019822 0.005351 8 6 0 2.449746 1.351572 0.017241 9 7 0 1.307977 2.038886 0.002449 10 6 0 -1.601335 2.604961 -0.021488 11 8 0 -3.061573 0.307233 0.064641 12 8 0 0.549355 -2.524799 0.005399 13 6 0 3.326735 -0.987848 0.007735 14 6 0 -2.191433 -2.223675 -0.016233 15 1 0 3.430625 1.798148 0.031219 16 1 0 -2.398882 2.648208 -0.759347 17 1 0 -0.828706 3.321656 -0.278457 18 1 0 -2.009481 2.848968 0.959638 19 1 0 3.270512 -1.595728 -0.893542 20 1 0 3.231828 -1.630606 0.880956 21 1 0 4.284566 -0.474698 0.039390 22 1 0 -2.987765 -2.043204 -0.732469 23 1 0 -2.624967 -2.356464 0.975419 24 1 0 -1.646478 -3.118249 -0.294557 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0704689 0.7031729 0.4278912 Leave Link 202 at Thu Jul 16 12:28:00 2026, MaxMem= 13421772800 cpu: 0.5 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 929.9095290409 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1839 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-10 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 117 GePol: Fraction of low-weight points (<1% of avg) = 6.36% GePol: Cavity surface area = 205.998 Ang**2 GePol: Cavity volume = 185.562 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0080255299 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 929.9175545708 Hartrees. Leave Link 301 at Thu Jul 16 12:28:01 2026, MaxMem= 13421772800 cpu: 1.4 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17771 LenP2D= 41054. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.73D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:28:01 2026, MaxMem= 13421772800 cpu: 13.1 elap: 0.5 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:28:01 2026, MaxMem= 13421772800 cpu: 2.4 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine_water.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000109 0.000531 -0.000405 Ang= -0.08 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -680.619625172179 Leave Link 401 at Thu Jul 16 12:28:04 2026, MaxMem= 13421772800 cpu: 67.7 elap: 2.9 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 10145763. Iteration 1 A*A^-1 deviation from unit magnitude is 5.00D-15 for 1839. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 1258 1152. Iteration 1 A^-1*A deviation from unit magnitude is 4.88D-15 for 1839. Iteration 1 A^-1*A deviation from orthogonality is 3.02D-15 for 1835 762. E= -680.657523725922 DIIS: error= 1.58D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.657523725922 IErMin= 1 ErrMin= 1.58D-03 ErrMax= 1.58D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-03 BMatP= 1.53D-03 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.58D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.738 Goal= None Shift= 0.000 GapD= 0.738 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.22D-04 MaxDP=4.93D-03 OVMax= 1.14D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.22D-04 CP: 9.99D-01 E= -680.659713453179 Delta-E= -0.002189727256 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.659713453179 IErMin= 2 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 1.53D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.699D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.699D-01 0.107D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.21D-05 MaxDP=4.85D-04 DE=-2.19D-03 OVMax= 1.41D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 8.78D-06 CP: 1.00D+00 1.07D+00 E= -680.659734557759 Delta-E= -0.000021104580 Rises=F Damp=F DIIS: error= 4.72D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -680.659734557759 IErMin= 3 ErrMin= 4.72D-05 ErrMax= 4.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 1.05D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.290D-01 0.416D+00 0.613D+00 Coeff: -0.290D-01 0.416D+00 0.613D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.31D-06 MaxDP=3.08D-04 DE=-2.11D-05 OVMax= 5.70D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.65D-06 CP: 9.99D-01 1.07D+00 7.23D-01 E= -680.659735057066 Delta-E= -0.000000499307 Rises=F Damp=F DIIS: error= 4.34D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -680.659735057066 IErMin= 4 ErrMin= 4.34D-05 ErrMax= 4.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-06 BMatP= 2.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.810D-03-0.850D-02 0.460D+00 0.549D+00 Coeff: -0.810D-03-0.850D-02 0.460D+00 0.549D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.49D-06 MaxDP=1.51D-04 DE=-4.99D-07 OVMax= 2.85D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.20D-07 CP: 9.99D-01 1.07D+00 9.06D-01 6.27D-01 E= -680.659736158142 Delta-E= -0.000001101076 Rises=F Damp=F DIIS: error= 4.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.659736158142 IErMin= 5 ErrMin= 4.58D-06 ErrMax= 4.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-08 BMatP= 1.55D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D-03-0.184D-01 0.198D+00 0.260D+00 0.560D+00 Coeff: 0.559D-03-0.184D-01 0.198D+00 0.260D+00 0.560D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.11D-07 MaxDP=1.69D-05 DE=-1.10D-06 OVMax= 4.09D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.56D-07 CP: 9.99D-01 1.07D+00 9.14D-01 6.45D-01 8.09D-01 E= -680.659736172583 Delta-E= -0.000000014441 Rises=F Damp=F DIIS: error= 2.27D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -680.659736172583 IErMin= 6 ErrMin= 2.27D-06 ErrMax= 2.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.41D-09 BMatP= 2.53D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.461D-03-0.112D-01 0.748D-01 0.105D+00 0.362D+00 0.468D+00 Coeff: 0.461D-03-0.112D-01 0.748D-01 0.105D+00 0.362D+00 0.468D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.17D-07 MaxDP=9.03D-06 DE=-1.44D-08 OVMax= 1.64D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.05D-08 CP: 9.99D-01 1.07D+00 9.16D-01 6.49D-01 8.61D-01 CP: 6.78D-01 E= -680.659736177261 Delta-E= -0.000000004678 Rises=F Damp=F DIIS: error= 5.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -680.659736177261 IErMin= 7 ErrMin= 5.22D-07 ErrMax= 5.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-10 BMatP= 6.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.221D-03-0.512D-02 0.307D-01 0.443D-01 0.168D+00 0.256D+00 Coeff-Com: 0.506D+00 Coeff: 0.221D-03-0.512D-02 0.307D-01 0.443D-01 0.168D+00 0.256D+00 Coeff: 0.506D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=1.76D-06 DE=-4.68D-09 OVMax= 3.14D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 9.99D-01 1.07D+00 9.16D-01 6.51D-01 8.69D-01 CP: 7.04D-01 9.08D-01 E= -680.659736177421 Delta-E= -0.000000000160 Rises=F Damp=F DIIS: error= 1.63D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -680.659736177421 IErMin= 8 ErrMin= 1.63D-07 ErrMax= 1.63D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-11 BMatP= 2.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-04-0.208D-03-0.522D-03-0.130D-03 0.680D-02 0.314D-01 Coeff-Com: 0.254D+00 0.709D+00 Coeff: 0.137D-04-0.208D-03-0.522D-03-0.130D-03 0.680D-02 0.314D-01 Coeff: 0.254D+00 0.709D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=5.88D-07 DE=-1.60D-10 OVMax= 1.06D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 5.13D-09 CP: 9.99D-01 1.07D+00 9.17D-01 6.52D-01 8.76D-01 CP: 7.22D-01 9.73D-01 8.39D-01 E= -680.659736177443 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 5.33D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -680.659736177443 IErMin= 9 ErrMin= 5.33D-08 ErrMax= 5.33D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-12 BMatP= 2.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.526D-05 0.182D-03-0.201D-02-0.260D-02-0.597D-02 0.195D-02 Coeff-Com: 0.107D+00 0.379D+00 0.522D+00 Coeff: -0.526D-05 0.182D-03-0.201D-02-0.260D-02-0.597D-02 0.195D-02 Coeff: 0.107D+00 0.379D+00 0.522D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.69D-09 MaxDP=1.74D-07 DE=-2.14D-11 OVMax= 5.47D-07 Error on total polarization charges = 0.05026 SCF Done: E(RB3LYP) = -680.659736177 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0049 KE= 6.773543189476D+02 PE=-3.447920456270D+03 EE= 1.159988846575D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 5.04 (included in total energy above) Leave Link 502 at Thu Jul 16 12:29:15 2026, MaxMem= 13421772800 cpu: 1748.3 elap: 70.7 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17771 LenP2D= 41054. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 259 Leave Link 701 at Thu Jul 16 12:29:17 2026, MaxMem= 13421772800 cpu: 43.7 elap: 1.8 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:29:17 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:29:49 2026, MaxMem= 13421772800 cpu: 798.5 elap: 32.1 (Enter /opt/g16/l716.exe) Dipole = 2.25875641D+00 6.66185039D-01-8.37949481D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001059307 -0.001221057 0.000363733 2 6 -0.001028297 0.000073684 0.001164744 3 7 -0.000272647 0.001898939 -0.000509572 4 6 0.000252604 -0.000649679 -0.001461716 5 6 0.001155422 0.000906703 0.000086821 6 6 -0.000175956 -0.001182527 -0.000233228 7 7 -0.000776811 -0.000646575 0.000807961 8 6 0.001089662 -0.000192485 -0.001312605 9 7 0.000058486 -0.000252947 0.000661220 10 6 0.000180327 -0.000748669 0.000140460 11 8 0.000849185 -0.000225951 -0.000429414 12 8 0.000015760 0.000879028 0.000567239 13 6 -0.000335841 0.000848584 0.000348047 14 6 0.000260314 0.000390632 -0.000023220 15 1 -0.000096085 0.000505099 0.000018373 16 1 -0.000350764 -0.000065671 -0.000008847 17 1 0.000174731 -0.000008793 0.000027543 18 1 0.000034825 0.000361126 0.000013498 19 1 -0.000038595 -0.000225972 0.000037764 20 1 -0.000083871 -0.000195128 -0.000078175 21 1 0.000044790 -0.000065222 -0.000093093 22 1 0.000054679 0.000022607 -0.000088730 23 1 0.000043665 -0.000062147 -0.000228399 24 1 0.000003725 -0.000143579 0.000229596 ------------------------------------------------------------------- Cartesian Forces: Max 0.001898939 RMS 0.000591126 Leave Link 716 at Thu Jul 16 12:29:49 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000914448 RMS 0.000302097 Search for a local minimum. Step number 9 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30210D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -7.88D-05 DEPred=-7.48D-05 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 2.49D-01 DXNew= 1.4270D+00 7.4580D-01 Trust test= 1.05D+00 RLast= 2.49D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 1 0 1 1 0 Eigenvalues --- 0.00049 0.00629 0.00664 0.00872 0.00990 Eigenvalues --- 0.01159 0.01318 0.01389 0.01601 0.01669 Eigenvalues --- 0.01739 0.01990 0.02858 0.04891 0.05797 Eigenvalues --- 0.07331 0.07352 0.07479 0.07547 0.07582 Eigenvalues --- 0.07778 0.15854 0.15988 0.16000 0.16000 Eigenvalues --- 0.16013 0.16024 0.16041 0.16052 0.16428 Eigenvalues --- 0.17063 0.24384 0.24737 0.24933 0.24989 Eigenvalues --- 0.24993 0.25002 0.25133 0.25193 0.26243 Eigenvalues --- 0.30836 0.33700 0.33741 0.33769 0.33803 Eigenvalues --- 0.33833 0.33849 0.33886 0.33933 0.34081 Eigenvalues --- 0.34381 0.34561 0.35322 0.36554 0.37350 Eigenvalues --- 0.37563 0.39025 0.39726 0.40762 0.42804 Eigenvalues --- 0.45344 0.49317 0.51658 0.52604 0.93288 Eigenvalues --- 0.94364 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 RFO step: Lambda=-1.50770896D-04. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -7.88D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3598764804D-01 NUsed= 5 OKEnD=T EnDIS=F InvSVX: RCond= 1.08D-04 Info= 0 Equed=N FErr= 1.74D-12 BErr= 7.46D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.57527 0.71967 -0.85994 -0.45794 0.02294 Iteration 1 RMS(Cart)= 0.04135580 RMS(Int)= 0.00156542 Iteration 2 RMS(Cart)= 0.00162258 RMS(Int)= 0.00003465 Iteration 3 RMS(Cart)= 0.00000204 RMS(Int)= 0.00003462 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003462 ITry= 1 IFail=0 DXMaxC= 2.01D-01 DCOld= 1.00D+10 DXMaxT= 8.49D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63838 -0.00065 -0.00003 -0.00100 -0.00104 2.63735 R2 2.66236 -0.00031 0.00162 -0.00048 0.00113 2.66349 R3 2.76934 0.00042 -0.00163 0.00057 -0.00105 2.76829 R4 2.60009 -0.00080 0.00018 -0.00047 -0.00029 2.59979 R5 2.32420 0.00089 -0.00200 0.00109 -0.00091 2.32329 R6 2.59341 -0.00085 0.00005 -0.00032 -0.00027 2.59314 R7 2.76290 0.00045 -0.00240 0.00113 -0.00128 2.76163 R8 2.68301 -0.00021 0.00140 -0.00061 0.00080 2.68381 R9 2.33046 0.00091 -0.00200 0.00082 -0.00117 2.32929 R10 2.60368 0.00069 -0.00133 0.00110 -0.00023 2.60345 R11 2.61690 0.00057 -0.00130 0.00162 0.00033 2.61723 R12 2.55803 -0.00029 -0.00028 0.00013 -0.00017 2.55786 R13 2.53831 -0.00047 0.00037 -0.00074 -0.00036 2.53795 R14 2.75245 0.00052 -0.00178 0.00092 -0.00086 2.75160 R15 2.51855 -0.00023 -0.00010 -0.00017 -0.00028 2.51828 R16 2.03683 0.00004 -0.00043 0.00028 -0.00014 2.03669 R17 2.05484 -0.00020 0.00154 -0.00034 0.00120 2.05605 R18 2.04984 -0.00016 -0.00024 -0.00034 -0.00058 2.04926 R19 2.06035 -0.00011 -0.00019 -0.00019 -0.00038 2.05997 R20 2.05710 -0.00016 0.00101 -0.00030 0.00070 2.05780 R21 2.05682 -0.00019 -0.00060 -0.00020 -0.00081 2.05601 R22 2.05430 -0.00004 -0.00024 0.00015 -0.00009 2.05421 R23 2.05252 0.00009 0.00110 0.00037 0.00147 2.05399 R24 2.06055 -0.00018 -0.00028 -0.00031 -0.00059 2.05996 R25 2.04815 -0.00018 -0.00049 -0.00015 -0.00064 2.04751 A1 2.19561 0.00047 -0.00070 0.00113 0.00042 2.19602 A2 2.02093 -0.00020 -0.00536 -0.00023 -0.00560 2.01534 A3 2.06547 -0.00027 0.00627 -0.00083 0.00544 2.07091 A4 2.05986 -0.00016 0.00232 -0.00101 0.00129 2.06115 A5 2.10919 -0.00009 -0.00039 -0.00063 -0.00101 2.10817 A6 2.11414 0.00026 -0.00192 0.00164 -0.00027 2.11386 A7 2.08303 0.00039 -0.00102 0.00077 -0.00035 2.08267 A8 2.07175 -0.00026 -0.00355 -0.00023 -0.00389 2.06785 A9 2.12798 -0.00014 0.00545 -0.00090 0.00445 2.13243 A10 1.95807 -0.00040 -0.00176 -0.00002 -0.00188 1.95619 A11 2.11884 0.00022 0.00227 -0.00004 0.00211 2.12095 A12 2.20626 0.00018 -0.00029 0.00014 -0.00027 2.20599 A13 2.14608 -0.00002 0.00232 -0.00052 0.00181 2.14789 A14 2.29987 0.00053 -0.00312 0.00139 -0.00175 2.29812 A15 1.83711 -0.00051 0.00084 -0.00088 -0.00005 1.83706 A16 2.12176 -0.00029 -0.00036 -0.00034 -0.00068 2.12108 A17 2.21612 -0.00008 -0.00002 0.00040 0.00037 2.21649 A18 1.94528 0.00037 0.00036 -0.00005 0.00031 1.94559 A19 1.84766 -0.00015 -0.00091 0.00049 -0.00047 1.84719 A20 2.23121 0.00043 -0.00036 0.00089 0.00045 2.23166 A21 2.20431 -0.00028 0.00137 -0.00138 -0.00010 2.20422 A22 1.98206 0.00068 0.00067 0.00004 0.00070 1.98277 A23 2.12854 -0.00086 0.00228 -0.00225 0.00002 2.12856 A24 2.17256 0.00018 -0.00293 0.00224 -0.00070 2.17186 A25 1.81265 -0.00038 -0.00093 0.00046 -0.00048 1.81217 A26 1.91207 0.00023 0.00275 0.00075 0.00350 1.91557 A27 1.89010 0.00015 -0.00008 -0.00020 -0.00028 1.88982 A28 1.93549 -0.00054 0.00103 -0.00234 -0.00131 1.93418 A29 1.91282 -0.00017 0.00035 -0.00042 -0.00008 1.91275 A30 1.90409 0.00019 -0.00306 0.00144 -0.00162 1.90247 A31 1.90917 0.00015 -0.00094 0.00075 -0.00019 1.90898 A32 1.92589 -0.00016 0.00368 -0.00154 0.00214 1.92804 A33 1.92506 -0.00003 -0.00023 -0.00055 -0.00078 1.92429 A34 1.88566 -0.00011 0.00001 -0.00006 -0.00005 1.88561 A35 1.90707 0.00018 -0.00177 0.00139 -0.00038 1.90670 A36 1.91051 0.00004 0.00013 -0.00001 0.00011 1.91061 A37 1.90946 0.00008 -0.00182 0.00076 -0.00107 1.90839 A38 1.91189 0.00005 0.00417 -0.00056 0.00361 1.91550 A39 1.93151 0.00010 -0.00196 0.00054 -0.00142 1.93009 A40 1.89078 -0.00006 -0.00006 -0.00106 -0.00112 1.88966 A41 1.90545 -0.00009 -0.00111 0.00000 -0.00110 1.90435 A42 1.91394 0.00005 -0.00247 0.00116 -0.00132 1.91262 A43 1.91021 -0.00005 0.00141 -0.00007 0.00134 1.91155 D1 0.07206 0.00004 -0.01107 -0.00043 -0.01149 0.06057 D2 -3.06896 -0.00014 -0.00577 -0.00544 -0.01115 -3.08011 D3 -3.12281 0.00007 -0.00631 0.00123 -0.00512 -3.12792 D4 0.01936 -0.00012 -0.00101 -0.00377 -0.00478 0.01458 D5 -0.04894 0.00002 0.00459 0.00290 0.00747 -0.04147 D6 3.09819 -0.00028 0.02317 -0.01021 0.01297 3.11116 D7 -3.13603 -0.00000 0.00008 0.00118 0.00122 -3.13481 D8 0.01110 -0.00030 0.01867 -0.01194 0.00672 0.01782 D9 0.80867 0.00008 0.08167 0.00587 0.08755 0.89622 D10 -1.29312 0.00010 0.08159 0.00589 0.08749 -1.20563 D11 2.89584 0.00013 0.08107 0.00632 0.08740 2.98323 D12 -2.38201 0.00013 0.08585 0.00747 0.09331 -2.28870 D13 1.79938 0.00014 0.08576 0.00749 0.09324 1.89263 D14 -0.29485 0.00018 0.08525 0.00791 0.09315 -0.20170 D15 -0.05861 -0.00003 0.01215 -0.00188 0.01027 -0.04834 D16 3.11402 0.00016 -0.00918 0.01093 0.00187 3.11589 D17 3.08242 0.00015 0.00683 0.00313 0.00993 3.09234 D18 -0.02815 0.00034 -0.01451 0.01595 0.00153 -0.02661 D19 0.03058 -0.00003 -0.00784 0.00148 -0.00634 0.02424 D20 -3.10320 0.00004 -0.00458 -0.00190 -0.00647 -3.10968 D21 3.14011 -0.00023 0.01386 -0.01175 0.00221 -3.14086 D22 0.00632 -0.00015 0.01713 -0.01512 0.00209 0.00841 D23 -0.82877 -0.00021 -0.06168 -0.01164 -0.07331 -0.90209 D24 -2.91430 -0.00023 -0.06364 -0.01146 -0.07509 -2.98939 D25 1.27397 -0.00018 -0.06305 -0.01085 -0.07389 1.20008 D26 2.34468 -0.00003 -0.08334 0.00148 -0.08186 2.26282 D27 0.25916 -0.00004 -0.08530 0.00167 -0.08364 0.17552 D28 -1.83575 0.00001 -0.08471 0.00228 -0.08244 -1.91819 D29 0.01638 -0.00010 0.00062 -0.00337 -0.00277 0.01361 D30 3.13820 -0.00013 0.00317 -0.00513 -0.00195 3.13624 D31 -3.13109 0.00021 -0.01911 0.01054 -0.00858 -3.13967 D32 -0.00927 0.00018 -0.01656 0.00879 -0.00777 -0.01704 D33 -0.00929 0.00011 0.00113 0.00139 0.00253 -0.00675 D34 3.12560 0.00004 -0.00167 0.00429 0.00264 3.12825 D35 -3.13559 0.00012 -0.00079 0.00272 0.00193 -3.13367 D36 -0.00070 0.00006 -0.00359 0.00562 0.00204 0.00133 D37 -3.12063 -0.00027 0.00268 -0.00692 -0.00427 -3.12489 D38 0.02256 -0.00013 0.01373 -0.00384 0.00986 0.03242 D39 0.00377 -0.00029 0.00492 -0.00844 -0.00354 0.00023 D40 -3.13623 -0.00015 0.01598 -0.00537 0.01059 -3.12564 D41 3.13178 0.00014 -0.00226 0.00270 0.00045 3.13224 D42 -0.00266 0.00020 0.00073 -0.00038 0.00034 -0.00232 D43 -0.00587 0.00045 -0.00488 0.00899 0.00410 -0.00178 D44 -3.14126 0.00007 -0.00350 0.00369 0.00019 -3.14107 D45 3.13416 0.00031 -0.01569 0.00597 -0.00974 3.12442 D46 -0.00123 -0.00007 -0.01431 0.00068 -0.01365 -0.01487 D47 1.06950 -0.00004 0.06506 -0.01081 0.05425 1.12375 D48 -1.03925 -0.00014 0.06502 -0.01119 0.05383 -0.98543 D49 -3.12559 -0.00015 0.06737 -0.01176 0.05560 -3.06998 D50 -2.07018 0.00013 0.07824 -0.00713 0.07111 -1.99908 D51 2.10425 0.00003 0.07820 -0.00752 0.07069 2.17493 D52 0.01791 0.00002 0.08055 -0.00809 0.07247 0.09037 D53 0.00532 -0.00041 0.00263 -0.00544 -0.00279 0.00253 D54 3.14053 -0.00002 0.00125 -0.00001 0.00123 -3.14143 Item Value Threshold Converged? Maximum Force 0.000914 0.000450 NO RMS Force 0.000302 0.000300 NO Maximum Displacement 0.200747 0.001800 NO RMS Displacement 0.041373 0.001200 NO Predicted change in Energy=-7.217980D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:29:50 2026, MaxMem= 13421772800 cpu: 24.3 elap: 1.1 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.534558 0.647784 -0.076847 2 6 0 1.678011 -0.739235 -0.134885 3 7 0 0.538935 -1.510176 -0.105741 4 6 0 0.320000 1.345685 0.079224 5 6 0 -0.797281 0.469974 0.121802 6 6 0 -0.682067 -0.900207 0.036037 7 7 0 -2.153063 0.713377 0.265948 8 6 0 -2.744774 -0.492244 0.257691 9 7 0 -1.890147 -1.505145 0.118018 10 6 0 0.677514 -2.961989 -0.198984 11 8 0 2.791959 -1.254161 -0.208907 12 8 0 0.288343 2.575719 0.152262 13 6 0 -2.822480 2.001215 0.382282 14 6 0 2.782623 1.412967 -0.129805 15 1 0 -3.812332 -0.604420 0.354226 16 1 0 1.291118 -3.218269 -1.060135 17 1 0 -0.311403 -3.391196 -0.316460 18 1 0 1.142315 -3.365417 0.700735 19 1 0 -2.699217 2.578486 -0.532790 20 1 0 -2.413848 2.563875 1.219041 21 1 0 -3.879785 1.816625 0.554585 22 1 0 3.376558 1.088512 -0.980317 23 1 0 3.359420 1.269200 0.783932 24 1 0 2.533644 2.461737 -0.239612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.395625 0.000000 3 N 2.376740 1.375752 0.000000 4 C 1.409459 2.497384 2.870207 0.000000 5 C 2.347031 2.766794 2.399635 1.420211 0.000000 6 C 2.706002 2.371728 1.372228 2.459682 1.377689 7 N 3.704100 4.116779 3.511295 2.559437 1.384979 8 C 4.441201 4.447038 3.457024 3.578082 2.176478 9 N 4.049899 3.658187 2.439372 3.607421 2.257314 10 C 3.712130 2.438389 1.461389 4.331428 3.749173 11 O 2.283833 1.229434 2.269868 3.599000 3.995580 12 O 2.307049 3.605905 4.101695 1.232607 2.369318 13 C 4.585450 5.294520 4.885401 3.224398 2.552249 14 C 1.464915 2.419126 3.685035 2.472394 3.710560 15 H 5.508455 5.513735 4.468276 4.577631 3.209186 16 H 3.996559 2.674207 2.096241 4.803216 4.400173 17 H 4.447285 3.320186 2.075021 4.795131 3.916221 18 H 4.106614 2.807501 2.111017 4.822548 4.336753 19 H 4.675505 5.506880 5.233083 3.318137 2.914048 20 H 4.576095 5.430190 5.203063 3.202670 2.863851 21 H 5.574945 6.156045 5.570344 4.252758 3.391548 22 H 2.098443 2.634479 3.945905 3.245199 4.360985 23 H 2.111213 2.775820 4.058520 3.120984 4.284314 24 H 2.077280 3.315011 4.446671 2.499490 3.897795 6 7 8 9 10 6 C 0.000000 7 N 2.195527 0.000000 8 C 2.114314 1.343024 0.000000 9 N 1.353561 2.238938 1.332615 0.000000 10 C 2.480855 4.662257 4.245026 2.969136 0.000000 11 O 3.500591 5.343213 5.608355 4.700212 2.718024 12 O 3.610715 3.072735 4.315473 4.626061 5.562467 13 C 3.622085 1.456084 2.497779 3.637807 6.100919 14 C 4.169215 5.000704 5.859360 5.514669 4.855565 15 H 3.160268 2.120745 1.077768 2.135859 5.101263 16 H 3.235500 5.392468 5.045423 3.800432 1.088012 17 H 2.542966 4.536345 3.828168 2.497678 1.084424 18 H 3.138066 5.261665 4.853955 3.604997 1.090087 19 H 4.061251 2.101166 3.171170 4.213571 6.496969 20 H 4.049497 2.097794 3.220802 4.247756 6.488643 21 H 4.227939 2.069309 2.589841 3.896589 6.646201 22 H 4.632539 5.680723 6.442217 5.972569 4.929694 23 H 4.647504 5.564595 6.375014 5.974813 5.105067 24 H 4.660413 5.027681 6.069186 5.952645 5.732685 11 12 13 14 15 11 O 0.000000 12 O 4.589827 0.000000 13 C 6.516817 3.171779 0.000000 14 C 2.668317 2.766403 5.659103 0.000000 15 H 6.660026 5.193227 2.787460 6.913579 0.000000 16 H 2.614352 6.003812 6.800387 4.953630 5.905745 17 H 3.769528 6.015270 5.989311 5.717326 4.524649 18 H 2.829519 6.027204 6.679952 5.119899 5.682579 19 H 6.704260 3.065097 1.088941 5.618844 3.486648 20 H 6.611873 2.905167 1.087994 5.490654 3.569560 21 H 7.384092 4.255747 1.087040 6.709621 2.430258 22 H 2.534748 3.609930 6.412314 1.086923 7.505143 23 H 2.770396 3.396692 6.238033 1.090082 7.424900 24 H 3.724992 2.282090 5.411737 1.083498 7.072862 16 17 18 19 20 16 H 0.000000 17 H 1.775114 0.000000 18 H 1.773262 1.774442 0.000000 19 H 7.057140 6.433161 7.183937 0.000000 20 H 7.235648 6.499301 6.933357 1.774982 0.000000 21 H 7.395655 6.372870 7.217785 1.776670 1.774502 22 H 4.785791 5.840338 5.258827 6.271790 6.367313 23 H 5.274072 6.033664 5.138303 6.336803 5.932633 24 H 5.871933 6.508228 6.064304 5.242368 5.159048 21 22 23 24 21 H 0.000000 22 H 7.452556 0.000000 23 H 7.263496 1.773560 0.000000 24 H 6.494536 1.773386 1.775301 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.05D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.256180 -1.095140 -0.021071 2 6 0 -1.838470 0.172898 0.006960 3 7 0 -1.006718 1.268470 -0.017654 4 6 0 0.126397 -1.368564 -0.003872 5 6 0 0.905537 -0.181161 -0.007726 6 6 0 0.352582 1.080687 -0.010530 7 7 0 2.275517 0.021331 0.010073 8 6 0 2.449098 1.353073 0.016882 9 7 0 1.307309 2.040085 0.002860 10 6 0 -1.608406 2.600241 -0.021609 11 8 0 -3.060062 0.303562 0.053303 12 8 0 0.554723 -2.524348 0.000676 13 6 0 3.327891 -0.984959 0.001621 14 6 0 -2.194838 -2.219768 -0.010791 15 1 0 3.429513 1.800501 0.030193 16 1 0 -2.351191 2.665823 -0.813910 17 1 0 -0.823563 3.327522 -0.197845 18 1 0 -2.088983 2.811121 0.933830 19 1 0 3.307692 -1.549260 -0.929479 20 1 0 3.201726 -1.668914 0.838292 21 1 0 4.282848 -0.474091 0.095038 22 1 0 -2.939751 -2.083582 -0.790508 23 1 0 -2.697062 -2.291034 0.954079 24 1 0 -1.636752 -3.129702 -0.196604 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0719836 0.7026937 0.4279312 Leave Link 202 at Thu Jul 16 12:29:50 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 930.0189865691 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1833 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.21D-08 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 107 GePol: Fraction of low-weight points (<1% of avg) = 5.84% GePol: Cavity surface area = 205.672 Ang**2 GePol: Cavity volume = 185.195 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0080233433 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 930.0270099124 Hartrees. Leave Link 301 at Thu Jul 16 12:29:50 2026, MaxMem= 13421772800 cpu: 1.5 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17775 LenP2D= 41055. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.79D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:29:51 2026, MaxMem= 13421772800 cpu: 18.0 elap: 0.7 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:29:51 2026, MaxMem= 13421772800 cpu: 2.2 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine_water.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000115 0.000699 -0.000429 Ang= -0.09 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -680.619672913727 Leave Link 401 at Thu Jul 16 12:29:53 2026, MaxMem= 13421772800 cpu: 53.0 elap: 2.1 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 10079667. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 1822. Iteration 1 A*A^-1 deviation from orthogonality is 2.28D-15 for 1827 1440. Iteration 1 A^-1*A deviation from unit magnitude is 6.11D-15 for 1822. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-14 for 840 773. E= -680.655998321247 DIIS: error= 2.43D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.655998321247 IErMin= 1 ErrMin= 2.43D-03 ErrMax= 2.43D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-03 BMatP= 2.62D-03 IDIUse=3 WtCom= 9.76D-01 WtEn= 2.43D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.738 Goal= None Shift= 0.000 GapD= 0.738 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.57D-04 MaxDP=7.03D-03 OVMax= 1.60D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.57D-04 CP: 9.99D-01 E= -680.659764174242 Delta-E= -0.003765852995 Rises=F Damp=F DIIS: error= 1.65D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.659764174242 IErMin= 2 ErrMin= 1.65D-04 ErrMax= 1.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 2.62D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.65D-03 Coeff-Com: -0.705D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.704D-01 0.107D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.52D-05 MaxDP=6.89D-04 DE=-3.77D-03 OVMax= 1.96D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 9.99D-01 1.07D+00 E= -680.659801386814 Delta-E= -0.000037212572 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -680.659801386814 IErMin= 3 ErrMin= 5.01D-05 ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-06 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.234D-01 0.328D+00 0.695D+00 Coeff: -0.234D-01 0.328D+00 0.695D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.18D-06 MaxDP=3.53D-04 DE=-3.72D-05 OVMax= 6.57D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 5.70D-06 CP: 9.99D-01 1.07D+00 7.94D-01 E= -680.659801246696 Delta-E= 0.000000140118 Rises=F Damp=F DIIS: error= 5.46D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -680.659801386814 IErMin= 3 ErrMin= 5.01D-05 ErrMax= 5.46D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-06 BMatP= 2.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.658D-04-0.198D-01 0.525D+00 0.495D+00 Coeff: -0.658D-04-0.198D-01 0.525D+00 0.495D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.26D-06 MaxDP=1.96D-04 DE= 1.40D-07 OVMax= 3.67D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.85D-07 CP: 9.99D-01 1.07D+00 9.74D-01 5.68D-01 E= -680.659803087466 Delta-E= -0.000001840770 Rises=F Damp=F DIIS: error= 5.11D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.659803087466 IErMin= 5 ErrMin= 5.11D-06 ErrMax= 5.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 2.25D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.717D-03-0.204D-01 0.222D+00 0.230D+00 0.568D+00 Coeff: 0.717D-03-0.204D-01 0.222D+00 0.230D+00 0.568D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.22D-07 MaxDP=1.88D-05 DE=-1.84D-06 OVMax= 4.42D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.76D-07 CP: 9.99D-01 1.07D+00 9.82D-01 5.84D-01 8.69D-01 E= -680.659803105756 Delta-E= -0.000000018290 Rises=F Damp=F DIIS: error= 2.53D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -680.659803105756 IErMin= 6 ErrMin= 2.53D-06 ErrMax= 2.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.32D-09 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.464D-03-0.111D-01 0.893D-01 0.981D-01 0.362D+00 0.462D+00 Coeff: 0.464D-03-0.111D-01 0.893D-01 0.981D-01 0.362D+00 0.462D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.26D-07 MaxDP=1.03D-05 DE=-1.83D-08 OVMax= 1.76D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.48D-08 CP: 9.99D-01 1.07D+00 9.83D-01 5.88D-01 9.07D-01 CP: 6.98D-01 E= -680.659803110976 Delta-E= -0.000000005221 Rises=F Damp=F DIIS: error= 6.67D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -680.659803110976 IErMin= 7 ErrMin= 6.67D-07 ErrMax= 6.67D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-10 BMatP= 7.32D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.198D-03-0.454D-02 0.323D-01 0.366D-01 0.154D+00 0.251D+00 Coeff-Com: 0.530D+00 Coeff: 0.198D-03-0.454D-02 0.323D-01 0.366D-01 0.154D+00 0.251D+00 Coeff: 0.530D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.20D-08 MaxDP=2.06D-06 DE=-5.22D-09 OVMax= 3.67D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.43D-08 CP: 9.99D-01 1.07D+00 9.83D-01 5.90D-01 9.15D-01 CP: 7.34D-01 9.03D-01 E= -680.659803111162 Delta-E= -0.000000000186 Rises=F Damp=F DIIS: error= 1.61D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -680.659803111162 IErMin= 8 ErrMin= 1.61D-07 ErrMax= 1.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.04D-11 BMatP= 3.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.995D-05-0.127D-03-0.968D-03-0.496D-03 0.621D-02 0.359D-01 Coeff-Com: 0.253D+00 0.706D+00 Coeff: 0.995D-05-0.127D-03-0.968D-03-0.496D-03 0.621D-02 0.359D-01 Coeff: 0.253D+00 0.706D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.51D-08 MaxDP=6.93D-07 DE=-1.86D-10 OVMax= 1.22D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.43D-09 CP: 9.99D-01 1.07D+00 9.84D-01 5.91D-01 9.24D-01 CP: 7.52D-01 9.59D-01 8.34D-01 E= -680.659803111203 Delta-E= -0.000000000041 Rises=F Damp=F DIIS: error= 6.52D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -680.659803111203 IErMin= 9 ErrMin= 6.52D-08 ErrMax= 6.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-12 BMatP= 3.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-05 0.198D-03-0.250D-02-0.251D-02-0.569D-02 0.574D-02 Coeff-Com: 0.118D+00 0.417D+00 0.469D+00 Coeff: -0.602D-05 0.198D-03-0.250D-02-0.251D-02-0.569D-02 0.574D-02 Coeff: 0.118D+00 0.417D+00 0.469D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.62D-09 MaxDP=2.47D-07 DE=-4.07D-11 OVMax= 7.09D-07 Error on total polarization charges = 0.05025 SCF Done: E(RB3LYP) = -680.659803111 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0049 KE= 6.773616384734D+02 PE=-3.448141507891D+03 EE= 1.160093056394D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 5.03 (included in total energy above) Leave Link 502 at Thu Jul 16 12:31:04 2026, MaxMem= 13421772800 cpu: 1741.7 elap: 70.4 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17775 LenP2D= 41055. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 251 Leave Link 701 at Thu Jul 16 12:31:06 2026, MaxMem= 13421772800 cpu: 48.8 elap: 2.2 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:31:06 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:31:34 2026, MaxMem= 13421772800 cpu: 699.6 elap: 28.0 (Enter /opt/g16/l716.exe) Dipole = 2.25545180D+00 6.65741352D-01-6.30320487D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000952233 -0.001212858 0.000766003 2 6 -0.001817167 0.000273035 0.001134519 3 7 0.000171737 0.002080792 -0.000309821 4 6 0.000255978 -0.001574122 -0.002216411 5 6 0.001168387 0.001393980 0.000411777 6 6 -0.000003548 -0.001425335 -0.000222399 7 7 -0.000555356 -0.000880695 0.000343673 8 6 0.000740913 -0.000313187 -0.000784566 9 7 0.000088925 -0.000111395 0.000446388 10 6 0.000123746 -0.001189538 0.000128448 11 8 0.001445965 -0.000568188 -0.000612822 12 8 0.000147509 0.001395280 0.000794110 13 6 -0.000582497 0.001091331 0.000409921 14 6 0.000410624 0.000736269 -0.000000617 15 1 -0.000169836 0.000532475 0.000000695 16 1 -0.000369741 -0.000003477 -0.000019135 17 1 0.000067854 -0.000057528 -0.000053490 18 1 -0.000057611 0.000481378 0.000019426 19 1 0.000118065 -0.000243969 0.000077461 20 1 -0.000069319 -0.000255942 0.000021754 21 1 -0.000061917 -0.000084912 -0.000195865 22 1 0.000046088 -0.000041069 -0.000085990 23 1 -0.000114001 -0.000020412 -0.000261047 24 1 -0.000032564 -0.000001915 0.000207988 ------------------------------------------------------------------- Cartesian Forces: Max 0.002216411 RMS 0.000727049 Leave Link 716 at Thu Jul 16 12:31:34 2026, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001585011 RMS 0.000355322 Search for a local minimum. Step number 10 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .35532D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 10 DE= -6.69D-05 DEPred=-7.22D-05 R= 9.27D-01 TightC=F SS= 1.41D+00 RLast= 3.35D-01 DXNew= 1.4270D+00 1.0040D+00 Trust test= 9.27D-01 RLast= 3.35D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 0 1 1 0 1 1 0 Eigenvalues --- 0.00062 0.00623 0.00656 0.00926 0.00986 Eigenvalues --- 0.01178 0.01327 0.01363 0.01612 0.01687 Eigenvalues --- 0.01737 0.01990 0.02603 0.04917 0.05951 Eigenvalues --- 0.07326 0.07351 0.07469 0.07553 0.07569 Eigenvalues --- 0.07789 0.15869 0.15985 0.16000 0.16001 Eigenvalues --- 0.16011 0.16028 0.16041 0.16075 0.16394 Eigenvalues --- 0.17175 0.24711 0.24872 0.24969 0.24992 Eigenvalues --- 0.24996 0.25006 0.25186 0.25699 0.26171 Eigenvalues --- 0.30713 0.33696 0.33741 0.33774 0.33803 Eigenvalues --- 0.33835 0.33881 0.33902 0.33936 0.34071 Eigenvalues --- 0.34371 0.34567 0.35551 0.36516 0.37460 Eigenvalues --- 0.37574 0.39137 0.39437 0.40775 0.42954 Eigenvalues --- 0.44494 0.49047 0.51406 0.52521 0.94328 Eigenvalues --- 0.95479 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 RFO step: Lambda=-6.78531446D-05. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -6.69D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1307888834D-01 NUsed= 6 OKEnD=T EnDIS=F InvSVX: RCond= 2.02D-05 Info= 0 Equed=N FErr= 2.50D-12 BErr= 1.05D-16 DidBck=F Rises=F RFO-DIIS coefs: 1.65388 -0.59211 -0.42844 0.02127 0.33179 RFO-DIIS coefs: 0.01361 Iteration 1 RMS(Cart)= 0.01884330 RMS(Int)= 0.00036866 Iteration 2 RMS(Cart)= 0.00038095 RMS(Int)= 0.00001969 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00001969 ITry= 1 IFail=0 DXMaxC= 9.48D-02 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63735 -0.00035 -0.00103 0.00033 -0.00069 2.63666 R2 2.66349 -0.00052 0.00007 -0.00094 -0.00084 2.66265 R3 2.76829 0.00062 0.00041 0.00049 0.00090 2.76919 R4 2.59979 -0.00071 -0.00089 -0.00030 -0.00120 2.59859 R5 2.32329 0.00159 0.00032 0.00057 0.00089 2.32418 R6 2.59314 -0.00073 -0.00107 -0.00003 -0.00112 2.59202 R7 2.76163 0.00074 0.00025 0.00087 0.00111 2.76274 R8 2.68381 -0.00036 0.00022 -0.00072 -0.00049 2.68332 R9 2.32929 0.00144 0.00019 0.00049 0.00068 2.32997 R10 2.60345 0.00082 0.00129 -0.00018 0.00111 2.60456 R11 2.61723 0.00071 0.00086 0.00023 0.00108 2.61831 R12 2.55786 -0.00016 -0.00026 -0.00015 -0.00040 2.55746 R13 2.53795 -0.00036 -0.00035 -0.00043 -0.00079 2.53716 R14 2.75160 0.00074 0.00057 0.00059 0.00116 2.75276 R15 2.51828 -0.00011 -0.00026 -0.00015 -0.00042 2.51786 R16 2.03669 0.00011 0.00009 0.00003 0.00012 2.03681 R17 2.05605 -0.00020 0.00016 -0.00011 0.00005 2.05610 R18 2.04926 -0.00004 -0.00037 0.00025 -0.00012 2.04914 R19 2.05997 -0.00018 -0.00023 -0.00043 -0.00066 2.05931 R20 2.05780 -0.00018 0.00012 -0.00026 -0.00015 2.05765 R21 2.05601 -0.00015 -0.00053 -0.00007 -0.00060 2.05542 R22 2.05421 0.00005 -0.00004 0.00013 0.00010 2.05431 R23 2.05399 0.00011 0.00069 -0.00000 0.00069 2.05467 R24 2.05996 -0.00028 -0.00037 -0.00062 -0.00099 2.05896 R25 2.04751 -0.00001 -0.00046 0.00042 -0.00004 2.04747 A1 2.19602 0.00038 0.00091 0.00012 0.00103 2.19705 A2 2.01534 0.00039 -0.00218 0.00270 0.00048 2.01582 A3 2.07091 -0.00076 0.00148 -0.00256 -0.00112 2.06979 A4 2.06115 -0.00021 0.00010 -0.00051 -0.00042 2.06072 A5 2.10817 0.00000 -0.00067 0.00081 0.00015 2.10833 A6 2.11386 0.00021 0.00057 -0.00030 0.00027 2.11413 A7 2.08267 0.00037 0.00056 0.00030 0.00089 2.08356 A8 2.06785 0.00009 -0.00173 0.00088 -0.00075 2.06710 A9 2.13243 -0.00046 0.00091 -0.00123 -0.00023 2.13220 A10 1.95619 -0.00012 -0.00137 0.00089 -0.00045 1.95573 A11 2.12095 -0.00008 0.00116 -0.00125 -0.00012 2.12083 A12 2.20599 0.00020 0.00016 0.00047 0.00060 2.20660 A13 2.14789 -0.00019 0.00070 -0.00071 0.00001 2.14789 A14 2.29812 0.00072 0.00025 0.00088 0.00112 2.29924 A15 1.83706 -0.00053 -0.00094 -0.00011 -0.00107 1.83600 A16 2.12108 -0.00022 -0.00078 0.00023 -0.00058 2.12050 A17 2.21649 -0.00003 -0.00039 0.00012 -0.00025 2.21625 A18 1.94559 0.00025 0.00118 -0.00036 0.00083 1.94641 A19 1.84719 -0.00001 -0.00058 0.00041 -0.00016 1.84703 A20 2.23166 0.00040 0.00096 0.00023 0.00122 2.23288 A21 2.20422 -0.00039 -0.00053 -0.00063 -0.00112 2.20310 A22 1.98277 0.00047 0.00178 -0.00059 0.00118 1.98394 A23 2.12856 -0.00079 -0.00232 -0.00036 -0.00267 2.12589 A24 2.17186 0.00032 0.00053 0.00096 0.00150 2.17335 A25 1.81217 -0.00018 -0.00143 0.00067 -0.00077 1.81139 A26 1.91557 0.00016 0.00187 0.00001 0.00187 1.91744 A27 1.88982 0.00019 0.00033 0.00032 0.00066 1.89047 A28 1.93418 -0.00068 -0.00205 -0.00150 -0.00354 1.93063 A29 1.91275 -0.00017 -0.00044 -0.00036 -0.00079 1.91195 A30 1.90247 0.00031 0.00008 0.00111 0.00120 1.90367 A31 1.90898 0.00019 0.00021 0.00040 0.00061 1.90958 A32 1.92804 -0.00028 0.00086 -0.00132 -0.00045 1.92758 A33 1.92429 -0.00012 -0.00074 -0.00042 -0.00116 1.92313 A34 1.88561 -0.00006 -0.00039 0.00029 -0.00010 1.88551 A35 1.90670 0.00024 0.00065 0.00017 0.00082 1.90752 A36 1.91061 0.00009 -0.00014 0.00051 0.00038 1.91099 A37 1.90839 0.00014 -0.00028 0.00079 0.00051 1.90891 A38 1.91550 0.00001 0.00122 0.00047 0.00169 1.91718 A39 1.93009 -0.00002 -0.00016 -0.00121 -0.00137 1.92872 A40 1.88966 -0.00004 -0.00036 -0.00002 -0.00037 1.88929 A41 1.90435 -0.00001 -0.00073 0.00046 -0.00027 1.90408 A42 1.91262 0.00010 -0.00020 0.00042 0.00023 1.91285 A43 1.91155 -0.00003 0.00023 -0.00012 0.00011 1.91166 D1 0.06057 -0.00004 -0.00337 -0.00773 -0.01109 0.04948 D2 -3.08011 -0.00027 -0.00208 -0.01085 -0.01295 -3.09307 D3 -3.12792 0.00003 0.00150 -0.00136 0.00015 -3.12778 D4 0.01458 -0.00020 0.00278 -0.00448 -0.00171 0.01286 D5 -0.04147 0.00015 -0.00098 0.00941 0.00844 -0.03302 D6 3.11116 -0.00033 0.00509 -0.00022 0.00489 3.11605 D7 -3.13481 0.00004 -0.00589 0.00274 -0.00315 -3.13796 D8 0.01782 -0.00043 0.00018 -0.00689 -0.00670 0.01112 D9 0.89622 0.00000 0.03682 0.00025 0.03707 0.93329 D10 -1.20563 0.00002 0.03705 0.00014 0.03719 -1.16844 D11 2.98323 0.00010 0.03708 0.00102 0.03811 3.02134 D12 -2.28870 0.00010 0.04131 0.00619 0.04750 -2.24120 D13 1.89263 0.00012 0.04154 0.00608 0.04762 1.94025 D14 -0.20170 0.00019 0.04157 0.00697 0.04854 -0.15316 D15 -0.04834 -0.00003 0.00649 0.00212 0.00861 -0.03972 D16 3.11589 0.00013 0.00861 0.00424 0.01277 3.12866 D17 3.09234 0.00020 0.00521 0.00525 0.01048 3.10282 D18 -0.02661 0.00036 0.00733 0.00737 0.01464 -0.01198 D19 0.02424 -0.00001 -0.00541 0.00054 -0.00488 0.01935 D20 -3.10968 0.00003 -0.00668 0.00228 -0.00440 -3.11407 D21 -3.14086 -0.00017 -0.00753 -0.00163 -0.00921 3.13311 D22 0.00841 -0.00012 -0.00879 0.00012 -0.00872 -0.00031 D23 -0.90209 -0.00018 -0.03386 -0.00549 -0.03936 -0.94145 D24 -2.98939 -0.00018 -0.03462 -0.00526 -0.03989 -3.02928 D25 1.20008 -0.00012 -0.03385 -0.00506 -0.03892 1.16116 D26 2.26282 -0.00003 -0.03178 -0.00334 -0.03510 2.22772 D27 0.17552 -0.00002 -0.03253 -0.00310 -0.03563 0.13990 D28 -1.91819 0.00003 -0.03176 -0.00290 -0.03466 -1.95285 D29 0.01361 -0.00020 0.00226 -0.00632 -0.00406 0.00955 D30 3.13624 -0.00016 0.00297 -0.00111 0.00187 3.13812 D31 -3.13967 0.00030 -0.00418 0.00386 -0.00030 -3.13997 D32 -0.01704 0.00034 -0.00346 0.00907 0.00563 -0.01141 D33 -0.00675 0.00014 0.00082 0.00188 0.00269 -0.00406 D34 3.12825 0.00010 0.00190 0.00038 0.00227 3.13052 D35 -3.13367 0.00010 0.00025 -0.00217 -0.00191 -3.13558 D36 0.00133 0.00006 0.00134 -0.00367 -0.00233 -0.00100 D37 -3.12489 -0.00027 -0.00033 -0.00427 -0.00459 -3.12949 D38 0.03242 -0.00017 0.00373 -0.00494 -0.00117 0.03125 D39 0.00023 -0.00023 0.00031 0.00025 0.00056 0.00079 D40 -3.12564 -0.00014 0.00437 -0.00041 0.00398 -3.12166 D41 3.13224 0.00009 -0.00125 0.00390 0.00264 3.13488 D42 -0.00232 0.00014 -0.00240 0.00550 0.00310 0.00078 D43 -0.00178 0.00034 -0.00192 0.00334 0.00142 -0.00036 D44 -3.14107 0.00007 0.00062 -0.00108 -0.00046 -3.14152 D45 3.12442 0.00026 -0.00592 0.00400 -0.00189 3.12252 D46 -0.01487 -0.00002 -0.00337 -0.00042 -0.00377 -0.01864 D47 1.12375 -0.00014 0.01805 -0.01028 0.00777 1.13152 D48 -0.98543 -0.00017 0.01715 -0.00936 0.00780 -0.97763 D49 -3.06998 -0.00023 0.01816 -0.01025 0.00791 -3.06208 D50 -1.99908 -0.00003 0.02292 -0.01109 0.01183 -1.98724 D51 2.17493 -0.00006 0.02202 -0.01016 0.01186 2.18679 D52 0.09037 -0.00012 0.02302 -0.01105 0.01197 0.10234 D53 0.00253 -0.00030 0.00267 -0.00544 -0.00278 -0.00024 D54 -3.14143 -0.00002 0.00002 -0.00090 -0.00085 3.14091 Item Value Threshold Converged? Maximum Force 0.001585 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.094776 0.001800 NO RMS Displacement 0.018846 0.001200 NO Predicted change in Energy=-3.242735D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:31:34 2026, MaxMem= 13421772800 cpu: 3.7 elap: 0.2 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.535380 0.646643 -0.070702 2 6 0 1.677833 -0.739733 -0.137125 3 7 0 0.538747 -1.509468 -0.106497 4 6 0 0.321667 1.345713 0.082670 5 6 0 -0.796017 0.470865 0.123807 6 6 0 -0.681816 -0.899762 0.034465 7 7 0 -2.152928 0.713893 0.263394 8 6 0 -2.744111 -0.491475 0.249883 9 7 0 -1.889866 -1.504762 0.112801 10 6 0 0.677771 -2.962295 -0.192201 11 8 0 2.791386 -1.255031 -0.221596 12 8 0 0.291662 2.575981 0.158499 13 6 0 -2.825144 2.001248 0.376576 14 6 0 2.783558 1.412397 -0.125861 15 1 0 -3.812312 -0.601324 0.342635 16 1 0 1.259663 -3.226654 -1.072740 17 1 0 -0.313326 -3.395533 -0.268786 18 1 0 1.176302 -3.353036 0.694545 19 1 0 -2.706219 2.574398 -0.541561 20 1 0 -2.414114 2.567369 1.209407 21 1 0 -3.881413 1.814900 0.553614 22 1 0 3.357401 1.120319 -1.001981 23 1 0 3.381019 1.233346 0.767513 24 1 0 2.533478 2.464697 -0.189459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.395258 0.000000 3 N 2.375578 1.375117 0.000000 4 C 1.409013 2.497315 2.869663 0.000000 5 C 2.346091 2.766508 2.399240 1.419954 0.000000 6 C 2.705251 2.371285 1.371636 2.459971 1.378275 7 N 3.704019 4.116816 3.510736 2.560367 1.385552 8 C 4.439834 4.445783 3.455499 3.578018 2.176479 9 N 4.049016 3.657350 2.438499 3.607908 2.258258 10 C 3.711427 2.437814 1.461978 4.331431 3.749467 11 O 2.284006 1.229906 2.269883 3.599438 3.995933 12 O 2.306883 3.605943 4.101484 1.232968 2.369760 13 C 4.587939 5.296571 4.886128 3.227775 2.554079 14 C 1.465391 2.419591 3.684677 2.471606 3.709740 15 H 5.506911 5.512805 4.467456 4.576934 3.208662 16 H 4.010303 2.689798 2.098112 4.808466 4.396498 17 H 4.449285 3.321945 2.075960 4.796473 3.916141 18 H 4.088028 2.787931 2.108764 4.814876 4.340277 19 H 4.682852 5.510621 5.234219 3.326774 2.918293 20 H 4.574534 5.430847 5.203037 3.201012 2.862183 21 H 5.576400 6.156987 5.570007 4.255327 3.392762 22 H 2.100336 2.651174 3.957586 3.231555 4.352019 23 H 2.110262 2.759032 4.045421 3.137079 4.294573 24 H 2.077408 3.317114 4.447451 2.493649 3.893461 6 7 8 9 10 6 C 0.000000 7 N 2.195555 0.000000 8 C 2.113330 1.342606 0.000000 9 N 1.353347 2.239265 1.332394 0.000000 10 C 2.480705 4.662058 4.243780 2.968197 0.000000 11 O 3.500702 5.343980 5.607765 4.699821 2.717164 12 O 3.611625 3.074800 4.316660 4.627485 5.562785 13 C 3.623086 1.456698 2.497255 3.638190 6.101695 14 C 4.169004 5.000832 5.858416 5.514315 4.855581 15 H 3.159754 2.118874 1.077833 2.136544 5.101087 16 H 3.226402 5.381351 5.026007 3.780206 1.088041 17 H 2.540988 4.533733 3.822471 2.491206 1.084359 18 H 3.147516 5.273478 4.874001 3.627110 1.089738 19 H 4.061995 2.101324 3.166606 4.211195 6.498339 20 H 4.049980 2.097268 3.222748 4.249662 6.488562 21 H 4.228040 2.069808 2.589415 3.896245 6.645599 22 H 4.633597 5.668341 6.433777 5.972236 4.950141 23 H 4.646948 5.581087 6.384368 5.975627 5.082519 24 H 4.659167 5.023225 6.065057 5.950961 5.735495 11 12 13 14 15 11 O 0.000000 12 O 4.590179 0.000000 13 C 6.519707 3.176848 0.000000 14 C 2.669156 2.764839 5.661867 0.000000 15 H 6.659919 5.193436 2.783708 6.912313 0.000000 16 H 2.637787 6.010287 6.790959 4.973894 5.883926 17 H 3.771368 6.017272 5.987568 5.720779 4.519330 18 H 2.801685 6.018569 6.691863 5.095654 5.708067 19 H 6.707501 3.078535 1.088862 5.626785 3.477133 20 H 6.614812 2.902707 1.087679 5.489326 3.570275 21 H 7.385910 4.260272 1.087093 6.711597 2.426401 22 H 2.563525 3.586701 6.395336 1.087286 7.495121 23 H 2.741901 3.423111 6.265697 1.089557 7.435761 24 H 3.728797 2.271386 5.408328 1.083476 7.067719 16 17 18 19 20 16 H 0.000000 17 H 1.774587 0.000000 18 H 1.773758 1.774487 0.000000 19 H 7.047168 6.437423 7.192802 0.000000 20 H 7.230182 6.492655 6.943152 1.775180 0.000000 21 H 7.381934 6.368375 7.232420 1.776887 1.774610 22 H 4.827182 5.865555 5.257975 6.252505 6.347801 23 H 5.270510 6.012372 5.089303 6.369188 5.963091 24 H 5.898666 6.515588 6.038991 5.252660 5.142571 21 22 23 24 21 H 0.000000 22 H 7.436582 0.000000 23 H 7.288818 1.773257 0.000000 24 H 6.490394 1.773808 1.774921 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.83D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.256335 -1.094321 -0.016318 2 6 0 -1.838286 0.173613 0.004136 3 7 0 -1.005974 1.268027 -0.017288 4 6 0 0.125544 -1.369087 -0.001035 5 6 0 0.905213 -0.182338 -0.004569 6 6 0 0.352743 1.080354 -0.010091 7 7 0 2.275694 0.020956 0.009873 8 6 0 2.448362 1.352409 0.013008 9 7 0 1.307074 2.039869 0.001407 10 6 0 -1.607675 2.600436 -0.012714 11 8 0 -3.060652 0.304976 0.039277 12 8 0 0.552639 -2.525701 0.005528 13 6 0 3.330253 -0.983896 -0.002173 14 6 0 -2.195145 -2.219474 -0.010139 15 1 0 3.429757 1.797914 0.023589 16 1 0 -2.324361 2.685188 -0.826970 17 1 0 -0.818032 3.331398 -0.146861 18 1 0 -2.117984 2.787778 0.931752 19 1 0 3.313245 -1.541851 -0.937062 20 1 0 3.201914 -1.672677 0.829787 21 1 0 4.284056 -0.471921 0.097396 22 1 0 -2.912641 -2.106006 -0.819160 23 1 0 -2.730756 -2.264497 0.937610 24 1 0 -1.630369 -3.133351 -0.150777 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0720309 0.7025616 0.4278678 Leave Link 202 at Thu Jul 16 12:31:34 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 930.0042819165 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1829 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.88D-10 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 104 GePol: Fraction of low-weight points (<1% of avg) = 5.69% GePol: Cavity surface area = 205.498 Ang**2 GePol: Cavity volume = 185.089 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0080332835 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 930.0123152000 Hartrees. Leave Link 301 at Thu Jul 16 12:31:34 2026, MaxMem= 13421772800 cpu: 1.6 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17775 LenP2D= 41048. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.81D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:31:36 2026, MaxMem= 13421772800 cpu: 29.9 elap: 1.4 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:31:36 2026, MaxMem= 13421772800 cpu: 2.5 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine_water.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000015 0.000274 0.000075 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -680.619693444832 Leave Link 401 at Thu Jul 16 12:31:39 2026, MaxMem= 13421772800 cpu: 67.3 elap: 2.9 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 10035723. Iteration 1 A*A^-1 deviation from unit magnitude is 6.00D-15 for 231. Iteration 1 A*A^-1 deviation from orthogonality is 1.99D-15 for 1823 1435. Iteration 1 A^-1*A deviation from unit magnitude is 6.22D-15 for 231. Iteration 1 A^-1*A deviation from orthogonality is 7.57D-14 for 869 769. E= -680.659053997274 DIIS: error= 1.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.659053997274 IErMin= 1 ErrMin= 1.28D-03 ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-04 BMatP= 5.69D-04 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.738 Goal= None Shift= 0.000 GapD= 0.738 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.22D-05 MaxDP=3.41D-03 OVMax= 7.64D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.22D-05 CP: 1.00D+00 E= -680.659858178828 Delta-E= -0.000804181554 Rises=F Damp=F DIIS: error= 8.38D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.659858178828 IErMin= 2 ErrMin= 8.38D-05 ErrMax= 8.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.13D-06 BMatP= 5.69D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.679D-01 0.107D+01 Coeff: -0.679D-01 0.107D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.90D-06 MaxDP=3.31D-04 DE=-8.04D-04 OVMax= 9.46D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.73D-06 CP: 1.00D+00 1.07D+00 E= -680.659865849886 Delta-E= -0.000007671058 Rises=F Damp=F DIIS: error= 2.90D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -680.659865849886 IErMin= 3 ErrMin= 2.90D-05 ErrMax= 2.90D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-06 BMatP= 4.13D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.292D-01 0.426D+00 0.603D+00 Coeff: -0.292D-01 0.426D+00 0.603D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.65D-06 MaxDP=1.33D-04 DE=-7.67D-06 OVMax= 3.35D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.54D-06 CP: 1.00D+00 1.07D+00 8.42D-01 E= -680.659866156250 Delta-E= -0.000000306364 Rises=F Damp=F DIIS: error= 2.37D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -680.659866156250 IErMin= 4 ErrMin= 2.37D-05 ErrMax= 2.37D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.33D-07 BMatP= 1.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-02 0.355D-01 0.435D+00 0.533D+00 Coeff: -0.363D-02 0.355D-01 0.435D+00 0.533D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=6.68D-05 DE=-3.06D-07 OVMax= 1.82D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.61D-07 CP: 1.00D+00 1.07D+00 9.84D-01 6.01D-01 E= -680.659866628895 Delta-E= -0.000000472646 Rises=F Damp=F DIIS: error= 4.18D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.659866628895 IErMin= 5 ErrMin= 4.18D-06 ErrMax= 4.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-08 BMatP= 6.33D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.687D-04-0.111D-01 0.168D+00 0.258D+00 0.585D+00 Coeff: 0.687D-04-0.111D-01 0.168D+00 0.258D+00 0.585D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.92D-07 MaxDP=1.34D-05 DE=-4.73D-07 OVMax= 5.07D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.17D-07 CP: 1.00D+00 1.07D+00 9.95D-01 6.50D-01 7.54D-01 E= -680.659866642199 Delta-E= -0.000000013303 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -680.659866642199 IErMin= 6 ErrMin= 1.72D-06 ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-09 BMatP= 1.87D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.407D-03-0.106D-01 0.588D-01 0.104D+00 0.352D+00 0.496D+00 Coeff: 0.407D-03-0.106D-01 0.588D-01 0.104D+00 0.352D+00 0.496D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.24D-07 MaxDP=6.64D-06 DE=-1.33D-08 OVMax= 1.74D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.90D-08 CP: 1.00D+00 1.07D+00 9.97D-01 6.52D-01 8.25D-01 CP: 5.76D-01 E= -680.659866644848 Delta-E= -0.000000002649 Rises=F Damp=F DIIS: error= 4.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -680.659866644848 IErMin= 7 ErrMin= 4.11D-07 ErrMax= 4.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-10 BMatP= 3.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.578D-02 0.261D-01 0.487D-01 0.178D+00 0.297D+00 Coeff-Com: 0.456D+00 Coeff: 0.239D-03-0.578D-02 0.261D-01 0.487D-01 0.178D+00 0.297D+00 Coeff: 0.456D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=1.42D-06 DE=-2.65D-09 OVMax= 3.04D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.76D-08 CP: 1.00D+00 1.07D+00 9.99D-01 6.52D-01 8.28D-01 CP: 6.52D-01 7.92D-01 E= -680.659866644995 Delta-E= -0.000000000147 Rises=F Damp=F DIIS: error= 9.97D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -680.659866644995 IErMin= 8 ErrMin= 9.97D-08 ErrMax= 9.97D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-11 BMatP= 2.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.398D-04-0.825D-03 0.188D-02 0.488D-02 0.203D-01 0.553D-01 Coeff-Com: 0.198D+00 0.721D+00 Coeff: 0.398D-04-0.825D-03 0.188D-02 0.488D-02 0.203D-01 0.553D-01 Coeff: 0.198D+00 0.721D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=9.07D-09 MaxDP=4.22D-07 DE=-1.47D-10 OVMax= 1.07D-06 Error on total polarization charges = 0.05025 SCF Done: E(RB3LYP) = -680.659866645 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0049 KE= 6.773619395641D+02 PE=-3.448110858691D+03 EE= 1.160076737282D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 5.04 (included in total energy above) Leave Link 502 at Thu Jul 16 12:32:42 2026, MaxMem= 13421772800 cpu: 1557.7 elap: 63.0 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17775 LenP2D= 41048. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 250 Leave Link 701 at Thu Jul 16 12:32:44 2026, MaxMem= 13421772800 cpu: 39.2 elap: 1.6 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:32:44 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:33:12 2026, MaxMem= 13421772800 cpu: 704.2 elap: 28.2 (Enter /opt/g16/l716.exe) Dipole = 2.26452785D+00 6.70505566D-01-5.04419278D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000364038 -0.000740132 0.000524087 2 6 -0.001258669 0.000328501 0.000593325 3 7 0.000242217 0.001173610 -0.000075805 4 6 0.000087408 -0.001228896 -0.001543833 5 6 0.000525120 0.001026918 0.000025313 6 6 0.000088357 -0.000845574 0.000167264 7 7 -0.000217731 -0.000576957 0.000210271 8 6 0.000115269 -0.000206422 -0.000388760 9 7 0.000037908 0.000029478 0.000097604 10 6 0.000093635 -0.000853097 0.000069817 11 8 0.001011051 -0.000270711 -0.000368930 12 8 -0.000120576 0.001029345 0.000536065 13 6 -0.000317757 0.000663505 0.000333699 14 6 0.000371346 0.000449167 -0.000049533 15 1 -0.000128542 0.000282493 -0.000011056 16 1 -0.000189191 0.000004989 -0.000041740 17 1 0.000035340 0.000045463 -0.000028789 18 1 -0.000017397 0.000279382 0.000009413 19 1 0.000132746 -0.000144480 0.000056057 20 1 -0.000067953 -0.000102515 0.000125365 21 1 -0.000018033 -0.000073149 -0.000204395 22 1 0.000041942 -0.000073961 -0.000083727 23 1 -0.000048018 -0.000085715 -0.000105974 24 1 -0.000034436 -0.000111243 0.000154262 ------------------------------------------------------------------- Cartesian Forces: Max 0.001543833 RMS 0.000468530 Leave Link 716 at Thu Jul 16 12:33:12 2026, MaxMem= 13421772800 cpu: 0.9 elap: 0.1 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001063322 RMS 0.000218353 Search for a local minimum. Step number 11 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21835D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -6.35D-05 DEPred=-3.24D-05 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 1.6885D+00 4.3972D-01 Trust test= 1.96D+00 RLast= 1.47D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 0 1 1 0 1 1 0 Eigenvalues --- 0.00060 0.00502 0.00645 0.00874 0.01003 Eigenvalues --- 0.01132 0.01308 0.01345 0.01583 0.01705 Eigenvalues --- 0.01794 0.01991 0.02629 0.04870 0.05209 Eigenvalues --- 0.07329 0.07355 0.07465 0.07522 0.07566 Eigenvalues --- 0.07732 0.15595 0.15870 0.15994 0.16001 Eigenvalues --- 0.16002 0.16018 0.16043 0.16073 0.16184 Eigenvalues --- 0.16498 0.24246 0.24736 0.24972 0.24988 Eigenvalues --- 0.24998 0.25008 0.25069 0.25662 0.26654 Eigenvalues --- 0.31123 0.33538 0.33718 0.33746 0.33790 Eigenvalues --- 0.33835 0.33876 0.33926 0.33945 0.34007 Eigenvalues --- 0.34224 0.34429 0.34697 0.36080 0.36631 Eigenvalues --- 0.37465 0.38369 0.39502 0.40771 0.42138 Eigenvalues --- 0.43650 0.49284 0.51414 0.52863 0.89941 Eigenvalues --- 0.94343 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 RFO step: Lambda=-1.02112109D-04. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -6.35D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2078093005D-01 NUsed= 7 OKEnD=T EnDIS=F InvSVX: RCond= 1.14D-05 Info= 0 Equed=N FErr= 6.09D-12 BErr= 8.82D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.19502 -0.55241 -1.18570 -0.34633 0.40892 RFO-DIIS coefs: 0.49777 -0.01727 Iteration 1 RMS(Cart)= 0.01968566 RMS(Int)= 0.00030501 Iteration 2 RMS(Cart)= 0.00031842 RMS(Int)= 0.00003843 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00003843 ITry= 1 IFail=0 DXMaxC= 9.26D-02 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63666 -0.00042 -0.00162 -0.00007 -0.00167 2.63499 R2 2.66265 -0.00002 -0.00191 0.00112 -0.00077 2.66188 R3 2.76919 0.00038 0.00223 -0.00022 0.00201 2.77120 R4 2.59859 -0.00040 -0.00219 0.00023 -0.00196 2.59663 R5 2.32418 0.00105 0.00244 -0.00052 0.00192 2.32610 R6 2.59202 -0.00020 -0.00207 0.00091 -0.00118 2.59084 R7 2.76274 0.00051 0.00288 -0.00021 0.00267 2.76540 R8 2.68332 -0.00025 -0.00128 0.00003 -0.00124 2.68208 R9 2.32997 0.00106 0.00207 -0.00014 0.00193 2.33190 R10 2.60456 0.00051 0.00290 -0.00084 0.00206 2.60662 R11 2.61831 0.00041 0.00271 -0.00132 0.00139 2.61970 R12 2.55746 0.00003 -0.00051 0.00014 -0.00036 2.55710 R13 2.53716 -0.00010 -0.00151 0.00073 -0.00079 2.53637 R14 2.75276 0.00045 0.00278 -0.00040 0.00237 2.75513 R15 2.51786 0.00004 -0.00066 0.00034 -0.00032 2.51754 R16 2.03681 0.00010 0.00045 -0.00011 0.00034 2.03715 R17 2.05610 -0.00007 -0.00068 0.00040 -0.00028 2.05582 R18 2.04914 -0.00005 -0.00031 0.00019 -0.00012 2.04902 R19 2.05931 -0.00009 -0.00087 0.00001 -0.00086 2.05844 R20 2.05765 -0.00011 -0.00068 0.00010 -0.00059 2.05706 R21 2.05542 0.00001 -0.00077 0.00054 -0.00022 2.05519 R22 2.05431 -0.00000 0.00023 -0.00022 0.00001 2.05432 R23 2.05467 0.00011 0.00072 -0.00003 0.00069 2.05536 R24 2.05896 -0.00010 -0.00133 0.00022 -0.00111 2.05785 R25 2.04747 -0.00011 -0.00009 -0.00023 -0.00032 2.04715 A1 2.19705 0.00015 0.00230 -0.00116 0.00112 2.19816 A2 2.01582 -0.00011 0.00202 -0.00104 0.00091 2.01672 A3 2.06979 -0.00004 -0.00384 0.00225 -0.00166 2.06813 A4 2.06072 -0.00003 -0.00182 0.00113 -0.00068 2.06004 A5 2.10833 -0.00019 -0.00006 -0.00035 -0.00042 2.10791 A6 2.11413 0.00022 0.00187 -0.00077 0.00110 2.11523 A7 2.08356 0.00017 0.00205 -0.00070 0.00143 2.08499 A8 2.06710 0.00004 -0.00021 0.00033 0.00024 2.06734 A9 2.13220 -0.00022 -0.00263 0.00064 -0.00188 2.13031 A10 1.95573 -0.00000 -0.00049 0.00059 0.00017 1.95591 A11 2.12083 0.00016 -0.00064 0.00095 0.00034 2.12117 A12 2.20660 -0.00016 0.00103 -0.00155 -0.00049 2.20611 A13 2.14789 -0.00016 -0.00085 0.00001 -0.00084 2.14706 A14 2.29924 0.00040 0.00330 -0.00089 0.00241 2.30165 A15 1.83600 -0.00025 -0.00239 0.00088 -0.00154 1.83446 A16 2.12050 -0.00013 -0.00103 0.00033 -0.00073 2.11977 A17 2.21625 0.00010 -0.00045 0.00029 -0.00015 2.21610 A18 1.94641 0.00003 0.00149 -0.00060 0.00090 1.94732 A19 1.84703 0.00008 -0.00001 0.00015 0.00017 1.84720 A20 2.23288 0.00011 0.00237 -0.00121 0.00125 2.23413 A21 2.20310 -0.00019 -0.00260 0.00109 -0.00141 2.20168 A22 1.98394 0.00010 0.00214 -0.00095 0.00117 1.98511 A23 2.12589 -0.00035 -0.00612 0.00216 -0.00395 2.12194 A24 2.17335 0.00024 0.00397 -0.00120 0.00278 2.17613 A25 1.81139 0.00003 -0.00124 0.00053 -0.00072 1.81068 A26 1.91744 0.00008 0.00209 -0.00050 0.00160 1.91904 A27 1.89047 0.00000 0.00100 -0.00076 0.00024 1.89071 A28 1.93063 -0.00038 -0.00638 0.00131 -0.00507 1.92556 A29 1.91195 -0.00005 -0.00148 0.00048 -0.00100 1.91096 A30 1.90367 0.00019 0.00327 -0.00051 0.00277 1.90643 A31 1.90958 0.00015 0.00146 0.00000 0.00146 1.91104 A32 1.92758 -0.00022 -0.00219 0.00019 -0.00200 1.92558 A33 1.92313 0.00000 -0.00176 0.00110 -0.00066 1.92246 A34 1.88551 -0.00008 -0.00038 -0.00044 -0.00081 1.88469 A35 1.90752 0.00015 0.00250 -0.00082 0.00167 1.90919 A36 1.91099 0.00007 0.00031 0.00008 0.00039 1.91139 A37 1.90891 0.00009 0.00152 -0.00010 0.00142 1.91032 A38 1.91718 -0.00003 0.00061 0.00037 0.00098 1.91816 A39 1.92872 -0.00007 -0.00069 -0.00161 -0.00231 1.92641 A40 1.88929 -0.00006 -0.00082 0.00067 -0.00015 1.88913 A41 1.90408 0.00001 -0.00018 -0.00001 -0.00019 1.90388 A42 1.91285 0.00011 0.00159 -0.00008 0.00151 1.91436 A43 1.91166 0.00004 -0.00048 0.00067 0.00019 1.91185 D1 0.04948 -0.00006 -0.00904 -0.00597 -0.01502 0.03445 D2 -3.09307 -0.00018 -0.01451 -0.00238 -0.01696 -3.11002 D3 -3.12778 -0.00000 0.00514 -0.00446 0.00076 -3.12701 D4 0.01286 -0.00012 -0.00033 -0.00087 -0.00117 0.01170 D5 -0.03302 0.00012 0.00630 0.00485 0.01119 -0.02183 D6 3.11605 -0.00021 -0.00272 0.00608 0.00337 3.11943 D7 -3.13796 0.00007 -0.00849 0.00336 -0.00506 3.14016 D8 0.01112 -0.00026 -0.01751 0.00459 -0.01288 -0.00176 D9 0.93329 -0.00001 0.02639 0.00152 0.02791 0.96121 D10 -1.16844 0.00005 0.02667 0.00232 0.02900 -1.13944 D11 3.02134 0.00008 0.02818 0.00205 0.03024 3.05157 D12 -2.24120 0.00005 0.03967 0.00285 0.04251 -2.19869 D13 1.94025 0.00010 0.03995 0.00364 0.04359 1.98384 D14 -0.15316 0.00013 0.04146 0.00337 0.04483 -0.10833 D15 -0.03972 -0.00001 0.00801 0.00351 0.01151 -0.02821 D16 3.12866 0.00006 0.02702 -0.00753 0.01934 -3.13519 D17 3.10282 0.00011 0.01349 -0.00009 0.01346 3.11628 D18 -0.01198 0.00018 0.03251 -0.01113 0.02128 0.00930 D19 0.01935 -0.00001 -0.00533 -0.00071 -0.00607 0.01329 D20 -3.11407 -0.00006 -0.00711 -0.00504 -0.01215 -3.12622 D21 3.13311 -0.00007 -0.02476 0.01074 -0.01415 3.11896 D22 -0.00031 -0.00012 -0.02655 0.00642 -0.02023 -0.02054 D23 -0.94145 -0.00010 -0.03830 0.00450 -0.03381 -0.97525 D24 -3.02928 -0.00009 -0.03835 0.00468 -0.03367 -3.06295 D25 1.16116 -0.00005 -0.03693 0.00437 -0.03258 1.12858 D26 2.22772 -0.00004 -0.01899 -0.00684 -0.02582 2.20190 D27 0.13990 -0.00003 -0.01904 -0.00666 -0.02569 0.11421 D28 -1.95285 0.00000 -0.01762 -0.00697 -0.02459 -1.97745 D29 0.00955 -0.00013 -0.00323 -0.00163 -0.00483 0.00472 D30 3.13812 -0.00016 0.00292 -0.00230 0.00064 3.13876 D31 -3.13997 0.00022 0.00634 -0.00292 0.00345 -3.13652 D32 -0.01141 0.00019 0.01249 -0.00359 0.00892 -0.00249 D33 -0.00406 0.00008 0.00306 -0.00023 0.00280 -0.00126 D34 3.13052 0.00013 0.00459 0.00348 0.00802 3.13854 D35 -3.13558 0.00010 -0.00176 0.00029 -0.00145 -3.13703 D36 -0.00100 0.00015 -0.00023 0.00401 0.00377 0.00277 D37 -3.12949 -0.00021 -0.00860 -0.00091 -0.00949 -3.13898 D38 0.03125 -0.00014 -0.00694 -0.00298 -0.00986 0.02138 D39 0.00079 -0.00023 -0.00326 -0.00150 -0.00474 -0.00395 D40 -3.12166 -0.00017 -0.00160 -0.00356 -0.00511 -3.12677 D41 3.13488 0.00005 0.00524 -0.00083 0.00439 3.13927 D42 0.00078 0.00000 0.00361 -0.00479 -0.00118 -0.00041 D43 -0.00036 0.00026 0.00592 -0.00151 0.00443 0.00407 D44 -3.14152 0.00007 0.00196 -0.00047 0.00151 -3.14001 D45 3.12252 0.00020 0.00431 0.00047 0.00483 3.12735 D46 -0.01864 0.00001 0.00035 0.00152 0.00191 -0.01673 D47 1.13152 -0.00013 -0.01473 -0.00672 -0.02144 1.11008 D48 -0.97763 -0.00017 -0.01527 -0.00653 -0.02180 -0.99943 D49 -3.06208 -0.00023 -0.01586 -0.00678 -0.02264 -3.08471 D50 -1.98724 -0.00006 -0.01274 -0.00916 -0.02191 -2.00915 D51 2.18679 -0.00010 -0.01328 -0.00898 -0.02226 2.16453 D52 0.10234 -0.00016 -0.01387 -0.00922 -0.02310 0.07924 D53 -0.00024 -0.00016 -0.00593 0.00387 -0.00208 -0.00232 D54 3.14091 0.00003 -0.00190 0.00279 0.00094 -3.14134 Item Value Threshold Converged? Maximum Force 0.001063 0.000450 NO RMS Force 0.000218 0.000300 YES Maximum Displacement 0.092556 0.001800 NO RMS Displacement 0.019688 0.001200 NO Predicted change in Energy=-4.406138D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:33:13 2026, MaxMem= 13421772800 cpu: 21.8 elap: 1.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.536673 0.645158 -0.066909 2 6 0 1.678100 -0.739955 -0.142696 3 7 0 0.539369 -1.508194 -0.108169 4 6 0 0.323704 1.345529 0.082618 5 6 0 -0.794533 0.472450 0.123594 6 6 0 -0.680948 -0.899161 0.031779 7 7 0 -2.152804 0.714216 0.259374 8 6 0 -2.743530 -0.490747 0.235295 9 7 0 -1.889385 -1.504168 0.100242 10 6 0 0.677694 -2.963313 -0.178872 11 8 0 2.791834 -1.254894 -0.240679 12 8 0 0.295026 2.576500 0.163963 13 6 0 -2.828068 2.000797 0.379201 14 6 0 2.784784 1.412628 -0.127701 15 1 0 -3.812783 -0.597085 0.321899 16 1 0 1.232774 -3.240474 -1.072506 17 1 0 -0.314558 -3.398582 -0.219808 18 1 0 1.202452 -3.336649 0.699639 19 1 0 -2.686818 2.587814 -0.526561 20 1 0 -2.436256 2.551611 1.231187 21 1 0 -3.888174 1.810979 0.527284 22 1 0 3.339263 1.147304 -1.024999 23 1 0 3.400679 1.204680 0.745960 24 1 0 2.534104 2.466256 -0.151836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.394375 0.000000 3 N 2.373444 1.374078 0.000000 4 C 1.408606 2.496878 2.868212 0.000000 5 C 2.345344 2.766722 2.399157 1.419295 0.000000 6 C 2.704163 2.370842 1.371013 2.459785 1.379365 7 N 3.704519 4.117292 3.510269 2.561813 1.386285 8 C 4.438665 4.444749 3.454069 3.578148 2.176882 9 N 4.047889 3.656499 2.437682 3.608163 2.259704 10 C 3.710989 2.438327 1.463388 4.331259 3.750120 11 O 2.283817 1.230921 2.270532 3.599776 3.997304 12 O 2.307612 3.606356 4.101034 1.233989 2.369767 13 C 4.592138 5.299966 4.887758 3.232801 2.556647 14 C 1.466455 2.420452 3.684219 2.470962 3.709258 15 H 5.505544 5.512355 4.467248 4.576191 3.208281 16 H 4.025135 2.704710 2.100370 4.815822 4.396184 17 H 4.449974 3.323391 2.077312 4.796397 3.915761 18 H 4.068671 2.771027 2.106058 4.803717 4.339241 19 H 4.671516 5.502172 5.230737 3.313247 2.911736 20 H 4.593885 5.445171 5.208669 3.223542 2.871399 21 H 5.580427 6.159509 5.569906 4.260785 3.394885 22 H 2.102242 2.664521 3.966315 3.218650 4.343151 23 H 2.109109 2.745650 4.034392 3.150816 4.303871 24 H 2.078095 3.318526 4.447148 2.489351 3.889852 6 7 8 9 10 6 C 0.000000 7 N 2.195711 0.000000 8 C 2.112456 1.342190 0.000000 9 N 1.353159 2.239629 1.332226 0.000000 10 C 2.480122 4.661330 4.241449 2.965957 0.000000 11 O 3.501569 5.345735 5.608094 4.700230 2.718841 12 O 3.612508 3.077186 4.318092 4.628991 5.563586 13 C 3.624994 1.457954 2.497128 3.639192 6.102803 14 C 4.169065 5.001738 5.858060 5.514301 4.857088 15 H 3.159717 2.116353 1.078012 2.138082 5.100411 16 H 3.219243 5.373604 5.008227 3.760050 1.087894 17 H 2.538630 4.530328 3.816088 2.484213 1.084297 18 H 3.151917 5.278360 4.887285 3.643723 1.089281 19 H 4.061311 2.100770 3.171936 4.215814 6.500449 20 H 4.053088 2.097805 3.215923 4.245874 6.488401 21 H 4.228084 2.070308 2.587163 3.894576 6.643770 22 H 4.633238 5.656852 6.424323 5.969525 4.969613 23 H 4.647137 5.596293 6.394260 5.978259 5.063806 24 H 4.657929 5.020542 6.061944 5.949375 5.738223 11 12 13 14 15 11 O 0.000000 12 O 4.591009 0.000000 13 C 6.524344 3.182998 0.000000 14 C 2.669923 2.763795 5.666304 0.000000 15 H 6.661094 5.193330 2.778838 6.911511 0.000000 16 H 2.658031 6.020416 6.787401 4.995273 5.864258 17 H 3.774322 6.018345 5.985803 5.723823 4.514356 18 H 2.782810 6.006305 6.695976 5.073845 5.727171 19 H 6.698041 3.060775 1.088552 5.610577 3.482996 20 H 6.632405 2.932489 1.087562 5.513903 3.554704 21 H 7.389983 4.268160 1.087100 6.716849 2.417983 22 H 2.585613 3.567017 6.382491 1.087652 7.483902 23 H 2.719128 3.444662 6.290119 1.088969 7.447162 24 H 3.731122 2.263924 5.408469 1.083307 7.063389 16 17 18 19 20 16 H 0.000000 17 H 1.773790 0.000000 18 H 1.775012 1.774976 0.000000 19 H 7.044870 6.446599 7.192304 0.000000 20 H 7.233052 6.481650 6.942215 1.775885 0.000000 21 H 7.368896 6.361478 7.241703 1.776884 1.775410 22 H 4.867458 5.887600 5.257963 6.215879 6.357600 23 H 5.269348 5.993807 5.045594 6.371027 6.009949 24 H 5.925188 6.520416 6.014317 5.235763 5.159895 21 22 23 24 21 H 0.000000 22 H 7.421988 0.000000 23 H 7.317295 1.772953 0.000000 24 H 6.491244 1.774916 1.774419 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.34D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.257482 -1.092538 -0.011185 2 6 0 -1.838344 0.175034 0.000767 3 7 0 -1.004990 1.267433 -0.015866 4 6 0 0.123610 -1.369355 0.000171 5 6 0 0.904919 -0.184472 -0.002631 6 6 0 0.353093 1.079682 -0.009643 7 7 0 2.276017 0.019877 0.008275 8 6 0 2.448022 1.350985 0.002001 9 7 0 1.307310 2.039111 -0.007135 10 6 0 -1.604693 2.602138 0.004724 11 8 0 -3.061988 0.306909 0.022447 12 8 0 0.549641 -2.527414 0.011400 13 6 0 3.333352 -0.983932 0.001924 14 6 0 -2.196761 -2.218702 -0.011710 15 1 0 3.431156 1.793180 0.006640 16 1 0 -2.301278 2.708968 -0.824053 17 1 0 -0.810856 3.334205 -0.093263 18 1 0 -2.134995 2.764266 0.942288 19 1 0 3.300686 -1.561744 -0.920037 20 1 0 3.219685 -1.653147 0.851644 21 1 0 4.287161 -0.467237 0.073059 22 1 0 -2.889365 -2.122789 -0.844830 23 1 0 -2.760933 -2.242299 0.919422 24 1 0 -1.627679 -3.134813 -0.113882 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0719914 0.7022353 0.4277265 Leave Link 202 at Thu Jul 16 12:33:13 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 929.9055682013 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1838 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.31D-11 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 107 GePol: Fraction of low-weight points (<1% of avg) = 5.82% GePol: Cavity surface area = 205.337 Ang**2 GePol: Cavity volume = 185.079 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0080471610 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 929.9136153622 Hartrees. Leave Link 301 at Thu Jul 16 12:33:13 2026, MaxMem= 13421772800 cpu: 1.9 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17774 LenP2D= 41041. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.84D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:33:14 2026, MaxMem= 13421772800 cpu: 13.7 elap: 0.6 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:33:14 2026, MaxMem= 13421772800 cpu: 2.4 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine_water.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 0.000106 0.000142 0.000280 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -680.619619322213 Leave Link 401 at Thu Jul 16 12:33:17 2026, MaxMem= 13421772800 cpu: 68.4 elap: 2.8 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 10134732. Iteration 1 A*A^-1 deviation from unit magnitude is 8.22D-15 for 1822. Iteration 1 A*A^-1 deviation from orthogonality is 2.27D-15 for 769 202. Iteration 1 A^-1*A deviation from unit magnitude is 8.22D-15 for 1822. Iteration 1 A^-1*A deviation from orthogonality is 5.10D-14 for 645 627. E= -680.659031143552 DIIS: error= 1.11D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.659031143552 IErMin= 1 ErrMin= 1.11D-03 ErrMax= 1.11D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.37D-04 BMatP= 6.37D-04 IDIUse=3 WtCom= 9.89D-01 WtEn= 1.11D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.738 Goal= None Shift= 0.000 GapD= 0.738 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=7.46D-05 MaxDP=2.87D-03 OVMax= 6.68D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.46D-05 CP: 1.00D+00 E= -680.659914612886 Delta-E= -0.000883469334 Rises=F Damp=F DIIS: error= 8.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.659914612886 IErMin= 2 ErrMin= 8.08D-05 ErrMax= 8.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-06 BMatP= 6.37D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-01 0.106D+01 Coeff: -0.627D-01 0.106D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=8.77D-06 MaxDP=2.78D-04 DE=-8.83D-04 OVMax= 8.49D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 6.71D-06 CP: 1.00D+00 1.08D+00 E= -680.659921331591 Delta-E= -0.000006718705 Rises=F Damp=F DIIS: error= 6.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -680.659921331591 IErMin= 3 ErrMin= 6.35D-05 ErrMax= 6.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-06 BMatP= 5.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-01 0.574D+00 0.464D+00 Coeff: -0.377D-01 0.574D+00 0.464D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=2.45D-04 DE=-6.72D-06 OVMax= 5.33D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.60D-06 CP: 1.00D+00 1.08D+00 5.38D-01 E= -680.659923998175 Delta-E= -0.000002666584 Rises=F Damp=F DIIS: error= 2.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -680.659923998175 IErMin= 4 ErrMin= 2.83D-05 ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-07 BMatP= 4.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-02 0.893D-01 0.298D+00 0.620D+00 Coeff: -0.703D-02 0.893D-01 0.298D+00 0.620D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=8.48D-05 DE=-2.67D-06 OVMax= 2.22D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.80D-07 CP: 1.00D+00 1.08D+00 7.00D-01 7.44D-01 E= -680.659924578246 Delta-E= -0.000000580070 Rises=F Damp=F DIIS: error= 7.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.659924578246 IErMin= 5 ErrMin= 7.40D-06 ErrMax= 7.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-08 BMatP= 8.09D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-02 0.423D-02 0.112D+00 0.305D+00 0.580D+00 Coeff: -0.101D-02 0.423D-02 0.112D+00 0.305D+00 0.580D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.47D-07 MaxDP=2.06D-05 DE=-5.80D-07 OVMax= 7.01D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.49D-07 CP: 1.00D+00 1.08D+00 7.01D-01 7.91D-01 7.91D-01 E= -680.659924606601 Delta-E= -0.000000028356 Rises=F Damp=F DIIS: error= 2.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -680.659924606601 IErMin= 6 ErrMin= 2.74D-06 ErrMax= 2.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.95D-09 BMatP= 3.95D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.344D-03-0.102D-01 0.274D-01 0.101D+00 0.340D+00 0.541D+00 Coeff: 0.344D-03-0.102D-01 0.274D-01 0.101D+00 0.340D+00 0.541D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.46D-07 MaxDP=7.06D-06 DE=-2.84D-08 OVMax= 2.31D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 9.62D-08 CP: 1.00D+00 1.08D+00 7.07D-01 7.96D-01 8.10D-01 CP: 6.17D-01 E= -680.659924611948 Delta-E= -0.000000005347 Rises=F Damp=F DIIS: error= 6.03D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -680.659924611948 IErMin= 7 ErrMin= 6.03D-07 ErrMax= 6.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.41D-10 BMatP= 6.95D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03-0.623D-02 0.114D-01 0.472D-01 0.175D+00 0.320D+00 Coeff-Com: 0.453D+00 Coeff: 0.244D-03-0.623D-02 0.114D-01 0.472D-01 0.175D+00 0.320D+00 Coeff: 0.453D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=2.38D-06 DE=-5.35D-09 OVMax= 5.07D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.68D-08 CP: 1.00D+00 1.08D+00 7.08D-01 7.97D-01 8.28D-01 CP: 6.83D-01 6.81D-01 E= -680.659924612276 Delta-E= -0.000000000328 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -680.659924612276 IErMin= 8 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.47D-11 BMatP= 4.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.616D-04-0.137D-02 0.113D-02 0.736D-02 0.291D-01 0.708D-01 Coeff-Com: 0.210D+00 0.683D+00 Coeff: 0.616D-04-0.137D-02 0.113D-02 0.736D-02 0.291D-01 0.708D-01 Coeff: 0.210D+00 0.683D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=4.60D-07 DE=-3.28D-10 OVMax= 1.37D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.52D-09 CP: 1.00D+00 1.08D+00 7.07D-01 7.99D-01 8.30D-01 CP: 6.87D-01 7.32D-01 9.09D-01 E= -680.659924612323 Delta-E= -0.000000000047 Rises=F Damp=F DIIS: error= 6.69D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -680.659924612323 IErMin= 9 ErrMin= 6.69D-08 ErrMax= 6.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-12 BMatP= 2.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.543D-05-0.194D-04-0.650D-03-0.118D-02-0.452D-02 0.217D-02 Coeff-Com: 0.545D-01 0.354D+00 0.596D+00 Coeff: 0.543D-05-0.194D-04-0.650D-03-0.118D-02-0.452D-02 0.217D-02 Coeff: 0.545D-01 0.354D+00 0.596D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.89D-09 MaxDP=2.30D-07 DE=-4.66D-11 OVMax= 8.94D-07 Error on total polarization charges = 0.05026 SCF Done: E(RB3LYP) = -680.659924612 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0049 KE= 6.773562722711D+02 PE=-3.447908827857D+03 EE= 1.159979015612D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 5.05 (included in total energy above) Leave Link 502 at Thu Jul 16 12:34:27 2026, MaxMem= 13421772800 cpu: 1734.0 elap: 70.0 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17774 LenP2D= 41041. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 258 Leave Link 701 at Thu Jul 16 12:34:29 2026, MaxMem= 13421772800 cpu: 47.9 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:34:29 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:35:00 2026, MaxMem= 13421772800 cpu: 782.1 elap: 31.4 (Enter /opt/g16/l716.exe) Dipole = 2.27768821D+00 6.79847637D-01-2.95112348D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000198152 0.000392641 -0.000048153 2 6 0.000023417 0.000159284 -0.000067394 3 7 0.000028089 -0.000389700 0.000155731 4 6 -0.000091791 -0.000073532 0.000001645 5 6 -0.000266582 -0.000115520 0.000109754 6 6 0.000028766 0.000235141 -0.000196342 7 7 0.000105423 0.000110195 -0.000392123 8 6 -0.000434470 0.000047752 0.000270939 9 7 0.000020663 0.000153826 0.000096098 10 6 0.000038644 0.000016683 -0.000046322 11 8 -0.000022687 0.000059233 0.000074417 12 8 -0.000190443 -0.000026658 -0.000043758 13 6 0.000205165 -0.000174202 0.000031843 14 6 0.000113055 -0.000200931 -0.000030205 15 1 0.000004429 -0.000110896 -0.000033068 16 1 0.000070091 -0.000015198 -0.000058110 17 1 0.000014322 0.000132216 0.000053932 18 1 0.000089150 -0.000081288 -0.000035974 19 1 0.000056208 0.000045278 0.000046006 20 1 -0.000063402 0.000071250 0.000168677 21 1 0.000035927 -0.000007027 -0.000123383 22 1 -0.000000448 0.000012492 -0.000051863 23 1 0.000103146 -0.000122317 0.000062499 24 1 -0.000064825 -0.000118722 0.000055157 ------------------------------------------------------------------- Cartesian Forces: Max 0.000434470 RMS 0.000141238 Leave Link 716 at Thu Jul 16 12:35:01 2026, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000613841 RMS 0.000122292 Search for a local minimum. Step number 12 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .12229D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -5.80D-05 DEPred=-4.41D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.6885D+00 4.2346D-01 Trust test= 1.32D+00 RLast= 1.41D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 0 1 1 0 1 1 0 Eigenvalues --- 0.00054 0.00368 0.00646 0.00784 0.01015 Eigenvalues --- 0.01143 0.01303 0.01414 0.01576 0.01720 Eigenvalues --- 0.01824 0.01992 0.02611 0.04901 0.05257 Eigenvalues --- 0.07341 0.07376 0.07477 0.07530 0.07571 Eigenvalues --- 0.07735 0.15795 0.15884 0.15996 0.16002 Eigenvalues --- 0.16007 0.16018 0.16044 0.16088 0.16231 Eigenvalues --- 0.16691 0.24634 0.24743 0.24972 0.24996 Eigenvalues --- 0.25005 0.25012 0.25132 0.25803 0.27716 Eigenvalues --- 0.31220 0.33633 0.33731 0.33750 0.33793 Eigenvalues --- 0.33835 0.33883 0.33925 0.33995 0.34090 Eigenvalues --- 0.34401 0.34575 0.34786 0.36511 0.36785 Eigenvalues --- 0.37493 0.38694 0.39566 0.40765 0.42559 Eigenvalues --- 0.44943 0.49592 0.51548 0.53265 0.89129 Eigenvalues --- 0.94347 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.14192391D-05. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -5.80D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1919897335D-01 NUsed= 8 OKEnD=T EnDIS=F InvSVX: RCond= 5.96D-06 Info= 0 Equed=N FErr= 1.28D-11 BErr= 1.43D-16 DidBck=F Rises=F RFO-DIIS coefs: 1.09372 0.66135 -0.40259 -0.48839 -0.04408 RFO-DIIS coefs: 0.10310 0.03913 0.03777 Iteration 1 RMS(Cart)= 0.02174654 RMS(Int)= 0.00051034 Iteration 2 RMS(Cart)= 0.00052672 RMS(Int)= 0.00001710 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00001710 ITry= 1 IFail=0 DXMaxC= 1.13D-01 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63499 -0.00012 -0.00108 0.00001 -0.00107 2.63392 R2 2.66188 0.00024 -0.00068 0.00099 0.00031 2.66219 R3 2.77120 -0.00010 0.00094 -0.00065 0.00029 2.77149 R4 2.59663 0.00007 -0.00137 0.00058 -0.00080 2.59583 R5 2.32610 -0.00005 0.00095 -0.00054 0.00041 2.32651 R6 2.59084 0.00033 -0.00123 0.00099 -0.00025 2.59059 R7 2.76540 -0.00003 0.00118 -0.00063 0.00055 2.76595 R8 2.68208 0.00003 -0.00046 0.00031 -0.00014 2.68194 R9 2.33190 -0.00002 0.00073 -0.00042 0.00031 2.33222 R10 2.60662 -0.00012 0.00136 -0.00074 0.00062 2.60724 R11 2.61970 -0.00012 0.00131 -0.00086 0.00045 2.62015 R12 2.55710 0.00012 -0.00041 0.00029 -0.00011 2.55699 R13 2.53637 0.00013 -0.00087 0.00062 -0.00026 2.53612 R14 2.75513 -0.00016 0.00125 -0.00081 0.00044 2.75558 R15 2.51754 0.00012 -0.00045 0.00035 -0.00010 2.51744 R16 2.03715 0.00000 0.00016 -0.00008 0.00007 2.03722 R17 2.05582 0.00008 0.00009 0.00037 0.00046 2.05628 R18 2.04902 -0.00007 -0.00026 -0.00007 -0.00033 2.04869 R19 2.05844 0.00005 -0.00068 0.00025 -0.00042 2.05802 R20 2.05706 -0.00001 -0.00014 0.00016 0.00002 2.05709 R21 2.05519 0.00014 -0.00066 0.00048 -0.00018 2.05501 R22 2.05432 -0.00005 0.00007 -0.00016 -0.00009 2.05423 R23 2.05536 0.00004 0.00085 0.00002 0.00088 2.05624 R24 2.05785 0.00013 -0.00101 0.00051 -0.00050 2.05735 R25 2.04715 -0.00010 -0.00021 -0.00024 -0.00046 2.04670 A1 2.19816 -0.00015 0.00122 -0.00093 0.00020 2.19836 A2 2.01672 -0.00047 -0.00038 -0.00200 -0.00244 2.01429 A3 2.06813 0.00061 -0.00046 0.00288 0.00235 2.07048 A4 2.06004 0.00018 -0.00039 0.00099 0.00056 2.06060 A5 2.10791 -0.00015 -0.00016 -0.00055 -0.00070 2.10721 A6 2.11523 -0.00003 0.00055 -0.00043 0.00014 2.11537 A7 2.08499 -0.00013 0.00097 -0.00079 0.00015 2.08515 A8 2.06734 -0.00014 -0.00123 -0.00035 -0.00153 2.06580 A9 2.13031 0.00027 0.00003 0.00137 0.00144 2.13175 A10 1.95591 0.00007 -0.00074 0.00021 -0.00053 1.95538 A11 2.12117 0.00019 0.00029 0.00089 0.00118 2.12235 A12 2.20611 -0.00025 0.00044 -0.00110 -0.00066 2.20545 A13 2.14706 0.00003 0.00014 0.00030 0.00042 2.14748 A14 2.30165 -0.00018 0.00114 -0.00115 -0.00001 2.30165 A15 1.83446 0.00015 -0.00123 0.00084 -0.00040 1.83406 A16 2.11977 0.00000 -0.00074 0.00020 -0.00056 2.11921 A17 2.21610 0.00017 -0.00021 0.00056 0.00036 2.21646 A18 1.94732 -0.00017 0.00095 -0.00076 0.00020 1.94752 A19 1.84720 0.00009 -0.00020 0.00021 0.00001 1.84721 A20 2.23413 -0.00020 0.00136 -0.00107 0.00029 2.23442 A21 2.20168 0.00011 -0.00126 0.00091 -0.00034 2.20134 A22 1.98511 -0.00026 0.00140 -0.00104 0.00035 1.98546 A23 2.12194 0.00025 -0.00310 0.00210 -0.00100 2.12094 A24 2.17613 0.00001 0.00170 -0.00106 0.00064 2.17677 A25 1.81068 0.00019 -0.00092 0.00076 -0.00016 1.81051 A26 1.91904 -0.00000 0.00227 -0.00037 0.00190 1.92094 A27 1.89071 -0.00018 0.00056 -0.00105 -0.00049 1.89022 A28 1.92556 0.00014 -0.00391 0.00179 -0.00212 1.92344 A29 1.91096 0.00009 -0.00085 0.00068 -0.00017 1.91078 A30 1.90643 -0.00007 0.00122 -0.00097 0.00026 1.90669 A31 1.91104 0.00003 0.00070 -0.00008 0.00062 1.91166 A32 1.92558 0.00002 -0.00044 0.00056 0.00012 1.92570 A33 1.92246 0.00010 -0.00113 0.00090 -0.00024 1.92222 A34 1.88469 -0.00006 -0.00025 -0.00029 -0.00055 1.88415 A35 1.90919 -0.00003 0.00103 -0.00053 0.00050 1.90969 A36 1.91139 -0.00002 0.00030 -0.00025 0.00005 1.91143 A37 1.91032 -0.00002 0.00049 -0.00038 0.00011 1.91043 A38 1.91816 0.00001 0.00183 -0.00007 0.00176 1.91992 A39 1.92641 -0.00001 -0.00132 -0.00014 -0.00146 1.92496 A40 1.88913 -0.00013 -0.00056 -0.00029 -0.00085 1.88828 A41 1.90388 -0.00000 -0.00045 -0.00004 -0.00048 1.90340 A42 1.91436 0.00005 0.00030 -0.00009 0.00021 1.91457 A43 1.91185 0.00008 0.00021 0.00062 0.00084 1.91268 D1 0.03445 -0.00002 -0.01153 0.00032 -0.01122 0.02323 D2 -3.11002 0.00002 -0.01318 0.00200 -0.01121 -3.12123 D3 -3.12701 -0.00003 -0.00006 -0.00275 -0.00280 -3.12981 D4 0.01170 0.00002 -0.00172 -0.00107 -0.00278 0.00891 D5 -0.02183 0.00001 0.00860 -0.00032 0.00830 -0.01353 D6 3.11943 0.00004 0.00403 0.00283 0.00688 3.12631 D7 3.14016 0.00003 -0.00319 0.00288 -0.00032 3.13984 D8 -0.00176 0.00006 -0.00777 0.00603 -0.00174 -0.00350 D9 0.96121 0.00007 0.04493 0.00393 0.04887 1.01007 D10 -1.13944 0.00007 0.04514 0.00411 0.04927 -1.09018 D11 3.05157 0.00006 0.04602 0.00361 0.04964 3.10121 D12 -2.19869 0.00006 0.05556 0.00107 0.05661 -2.14208 D13 1.98384 0.00006 0.05577 0.00125 0.05702 2.04086 D14 -0.10833 0.00005 0.05665 0.00075 0.05738 -0.05094 D15 -0.02821 0.00002 0.00924 -0.00025 0.00898 -0.01923 D16 -3.13519 -0.00002 0.01487 -0.00790 0.00693 -3.12826 D17 3.11628 -0.00002 0.01090 -0.00194 0.00897 3.12525 D18 0.00930 -0.00007 0.01653 -0.00959 0.00692 0.01622 D19 0.01329 -0.00002 -0.00547 0.00023 -0.00524 0.00804 D20 -3.12622 0.00001 -0.00581 -0.00044 -0.00624 -3.13246 D21 3.11896 0.00002 -0.01127 0.00813 -0.00317 3.11580 D22 -0.02054 0.00005 -0.01160 0.00746 -0.00417 -0.02471 D23 -0.97525 -0.00001 -0.04646 0.00417 -0.04228 -1.01753 D24 -3.06295 -0.00001 -0.04709 0.00420 -0.04289 -3.10584 D25 1.12858 -0.00002 -0.04596 0.00388 -0.04209 1.08649 D26 2.20190 -0.00005 -0.04073 -0.00364 -0.04436 2.15754 D27 0.11421 -0.00005 -0.04136 -0.00361 -0.04497 0.06924 D28 -1.97745 -0.00006 -0.04023 -0.00394 -0.04417 -2.02162 D29 0.00472 0.00000 -0.00416 0.00031 -0.00384 0.00088 D30 3.13876 0.00004 0.00067 0.00031 0.00100 3.13975 D31 -3.13652 -0.00003 0.00070 -0.00303 -0.00233 -3.13885 D32 -0.00249 0.00001 0.00552 -0.00303 0.00250 0.00001 D33 -0.00126 0.00000 0.00301 -0.00029 0.00272 0.00145 D34 3.13854 -0.00002 0.00330 0.00029 0.00357 -3.14107 D35 -3.13703 -0.00003 -0.00074 -0.00028 -0.00101 -3.13804 D36 0.00277 -0.00005 -0.00045 0.00030 -0.00015 0.00262 D37 -3.13898 0.00001 -0.00642 0.00168 -0.00474 3.13947 D38 0.02138 -0.00005 -0.00112 -0.00125 -0.00234 0.01904 D39 -0.00395 0.00004 -0.00222 0.00167 -0.00054 -0.00449 D40 -3.12677 -0.00002 0.00308 -0.00125 0.00185 -3.12492 D41 3.13927 0.00001 0.00323 -0.00152 0.00169 3.14096 D42 -0.00041 0.00003 0.00293 -0.00214 0.00078 0.00037 D43 0.00407 -0.00002 0.00435 -0.00325 0.00110 0.00517 D44 -3.14001 -0.00002 0.00048 -0.00086 -0.00036 -3.14038 D45 3.12735 0.00003 -0.00082 -0.00043 -0.00122 3.12613 D46 -0.01673 0.00004 -0.00468 0.00197 -0.00269 -0.01942 D47 1.11008 -0.00004 0.00962 -0.00236 0.00726 1.11734 D48 -0.99943 -0.00008 0.00936 -0.00265 0.00671 -0.99272 D49 -3.08471 -0.00008 0.00958 -0.00253 0.00705 -3.07766 D50 -2.00915 -0.00010 0.01593 -0.00583 0.01010 -1.99905 D51 2.16453 -0.00015 0.01567 -0.00612 0.00955 2.17408 D52 0.07924 -0.00015 0.01589 -0.00600 0.00990 0.08914 D53 -0.00232 -0.00001 -0.00452 0.00336 -0.00117 -0.00349 D54 -3.14134 -0.00001 -0.00054 0.00087 0.00036 -3.14098 Item Value Threshold Converged? Maximum Force 0.000614 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.113359 0.001800 NO RMS Displacement 0.021750 0.001200 NO Predicted change in Energy=-1.613320D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:35:01 2026, MaxMem= 13421772800 cpu: 2.5 elap: 0.1 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.536287 0.645361 -0.061731 2 6 0 1.676978 -0.738960 -0.142771 3 7 0 0.539052 -1.507484 -0.105078 4 6 0 0.323002 1.346412 0.083548 5 6 0 -0.794939 0.473081 0.124666 6 6 0 -0.681596 -0.898847 0.032372 7 7 0 -2.153884 0.714826 0.256121 8 6 0 -2.744554 -0.489941 0.228624 9 7 0 -1.890313 -1.503617 0.096654 10 6 0 0.680331 -2.962765 -0.172581 11 8 0 2.790650 -1.253102 -0.248086 12 8 0 0.293033 2.577636 0.163093 13 6 0 -2.830190 2.001444 0.372460 14 6 0 2.786518 1.409635 -0.122943 15 1 0 -3.814215 -0.595254 0.311872 16 1 0 1.197493 -3.245551 -1.087250 17 1 0 -0.310970 -3.401643 -0.167294 18 1 0 1.243961 -3.326163 0.685501 19 1 0 -2.692704 2.584614 -0.536374 20 1 0 -2.436320 2.556026 1.220921 21 1 0 -3.889473 1.810630 0.524764 22 1 0 3.316000 1.183803 -1.046330 23 1 0 3.424247 1.158695 0.722993 24 1 0 2.540208 2.463863 -0.091849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.393810 0.000000 3 N 2.372994 1.373654 0.000000 4 C 1.408772 2.496648 2.868272 0.000000 5 C 2.345003 2.766034 2.398948 1.419222 0.000000 6 C 2.704152 2.370466 1.370880 2.460289 1.379692 7 N 3.704486 4.116809 3.510132 2.561961 1.386525 8 C 4.438335 4.444086 3.453813 3.578148 2.176974 9 N 4.047812 3.656172 2.437730 3.608546 2.260081 10 C 3.709922 2.437109 1.463680 4.331546 3.750975 11 O 2.283050 1.231137 2.270431 3.599548 3.996887 12 O 2.308661 3.606753 4.101299 1.234155 2.369454 13 C 4.592778 5.299986 4.887987 3.233444 2.557253 14 C 1.466608 2.418250 3.682528 2.472964 3.710159 15 H 5.505141 5.511856 4.467319 4.575889 3.208179 16 H 4.038027 2.721203 2.102162 4.818882 4.389391 17 H 4.449915 3.323014 2.077076 4.796756 3.915731 18 H 4.051767 2.750847 2.104639 4.800362 4.348092 19 H 4.676575 5.504107 5.232163 3.318423 2.914971 20 H 4.591018 5.443879 5.207997 3.220348 2.869594 21 H 5.580385 6.158846 5.569418 4.260882 3.394886 22 H 2.103980 2.683250 3.980003 3.203296 4.333149 23 H 2.108008 2.720954 4.014794 3.172042 4.316202 24 H 2.077430 3.317504 4.447066 2.489069 3.890154 6 7 8 9 10 6 C 0.000000 7 N 2.195822 0.000000 8 C 2.112230 1.342055 0.000000 9 N 1.353099 2.239730 1.332173 0.000000 10 C 2.481251 4.662750 4.243308 2.968133 0.000000 11 O 3.501521 5.345595 5.607866 4.700322 2.717001 12 O 3.612883 3.076705 4.317552 4.629044 5.564056 13 C 3.625439 1.458188 2.497002 3.639353 6.104441 14 C 4.169056 5.003401 5.858733 5.514346 4.853490 15 H 3.159682 2.115684 1.078051 2.138420 5.103013 16 H 3.208044 5.359194 4.986447 3.737715 1.088138 17 H 2.537956 4.530003 3.815376 2.483243 1.084122 18 H 3.166420 5.297104 4.915400 3.673158 1.089056 19 H 4.062330 2.101067 3.168722 4.214047 6.502547 20 H 4.053129 2.097767 3.218319 4.247682 6.489408 21 H 4.227788 2.070078 2.586728 3.894118 6.644900 22 H 4.634846 5.642335 6.415391 5.969450 4.990412 23 H 4.644178 5.615206 6.404414 5.977020 5.031656 24 H 4.658676 5.021425 6.062703 5.950290 5.737068 11 12 13 14 15 11 O 0.000000 12 O 4.591484 0.000000 13 C 6.524646 3.182822 0.000000 14 C 2.665680 2.768305 5.669486 0.000000 15 H 6.661123 5.192192 2.777556 6.912187 0.000000 16 H 2.685554 6.024194 6.773769 5.012549 5.839420 17 H 3.773964 6.018784 5.985913 5.722307 4.514215 18 H 2.749802 6.002668 6.714172 5.045874 5.760435 19 H 6.699131 3.066583 1.088563 5.619019 3.476905 20 H 6.632395 2.927257 1.087466 5.513458 3.557462 21 H 7.389709 4.267605 1.087054 6.719314 2.416457 22 H 2.617574 3.541724 6.360594 1.088115 7.473267 23 H 2.676043 3.483014 6.320688 1.088704 7.459269 24 H 3.728668 2.264451 5.410230 1.083066 7.063985 16 17 18 19 20 16 H 0.000000 17 H 1.773738 0.000000 18 H 1.775192 1.775040 0.000000 19 H 7.030499 6.453228 7.206081 0.000000 20 H 7.224303 6.475961 6.959260 1.776130 0.000000 21 H 7.351243 6.360221 7.263926 1.776885 1.775360 22 H 4.910084 5.912185 5.256651 6.190868 6.333452 23 H 5.256691 5.961640 4.986884 6.405962 6.045388 24 H 5.949043 6.522198 5.984056 5.253147 5.147591 21 22 23 24 21 H 0.000000 22 H 7.401357 0.000000 23 H 7.345394 1.772809 0.000000 24 H 6.492127 1.775230 1.774530 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.90D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.256865 -1.092747 -0.007275 2 6 0 -1.837528 0.174337 -0.001349 3 7 0 -1.004913 1.266825 -0.013579 4 6 0 0.124381 -1.369734 0.001608 5 6 0 0.905122 -0.184564 0.000093 6 6 0 0.353149 1.079877 -0.008056 7 7 0 2.276390 0.020393 0.008474 8 6 0 2.447840 1.351418 -0.000900 9 7 0 1.307128 2.039461 -0.008420 10 6 0 -1.607436 2.600535 0.009725 11 8 0 -3.061600 0.305432 0.011368 12 8 0 0.551746 -2.527491 0.011425 13 6 0 3.334592 -0.982825 -0.000091 14 6 0 -2.198984 -2.216734 -0.009188 15 1 0 3.431279 1.793047 0.001641 16 1 0 -2.270926 2.725345 -0.843649 17 1 0 -0.811326 3.334680 -0.040887 18 1 0 -2.174437 2.741122 0.928848 19 1 0 3.305299 -1.555657 -0.925280 20 1 0 3.218849 -1.656250 0.845891 21 1 0 4.287508 -0.465384 0.076664 22 1 0 -2.856797 -2.149570 -0.873345 23 1 0 -2.801257 -2.206113 0.897692 24 1 0 -1.628354 -3.136125 -0.055372 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0726680 0.7018757 0.4276953 Leave Link 202 at Thu Jul 16 12:35:01 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 929.9047702100 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1842 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.36D-09 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 109 GePol: Fraction of low-weight points (<1% of avg) = 5.92% GePol: Cavity surface area = 205.178 Ang**2 GePol: Cavity volume = 185.010 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0080464263 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 929.9128166363 Hartrees. Leave Link 301 at Thu Jul 16 12:35:01 2026, MaxMem= 13421772800 cpu: 1.7 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17771 LenP2D= 41035. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.86D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:35:02 2026, MaxMem= 13421772800 cpu: 24.8 elap: 1.0 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:35:02 2026, MaxMem= 13421772800 cpu: 2.4 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine_water.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000046 0.000327 -0.000132 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -680.619563546763 Leave Link 401 at Thu Jul 16 12:35:05 2026, MaxMem= 13421772800 cpu: 65.9 elap: 2.8 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 10178892. Iteration 1 A*A^-1 deviation from unit magnitude is 7.44D-15 for 1835. Iteration 1 A*A^-1 deviation from orthogonality is 3.59D-15 for 637 232. Iteration 1 A^-1*A deviation from unit magnitude is 7.66D-15 for 1835. Iteration 1 A^-1*A deviation from orthogonality is 1.24D-14 for 766 639. E= -680.658877022744 DIIS: error= 1.60D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.658877022744 IErMin= 1 ErrMin= 1.60D-03 ErrMax= 1.60D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-04 BMatP= 7.34D-04 IDIUse=3 WtCom= 9.84D-01 WtEn= 1.60D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.738 Goal= None Shift= 0.000 GapD= 0.738 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.28D-05 MaxDP=4.24D-03 OVMax= 9.31D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.28D-05 CP: 1.00D+00 E= -680.659927489639 Delta-E= -0.001050466896 Rises=F Damp=F DIIS: error= 1.04D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.659927489639 IErMin= 2 ErrMin= 1.04D-04 ErrMax= 1.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-06 BMatP= 7.34D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.04D-03 Coeff-Com: -0.698D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.697D-01 0.107D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=7.70D-06 MaxDP=4.12D-04 DE=-1.05D-03 OVMax= 1.14D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.77D-06 CP: 1.00D+00 1.07D+00 E= -680.659937959059 Delta-E= -0.000010469419 Rises=F Damp=F DIIS: error= 2.27D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -680.659937959059 IErMin= 3 ErrMin= 2.27D-05 ErrMax= 2.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.80D-07 BMatP= 4.96D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.196D-01 0.273D+00 0.747D+00 Coeff: -0.196D-01 0.273D+00 0.747D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.88D-06 MaxDP=1.38D-04 DE=-1.05D-05 OVMax= 2.39D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.86D-06 CP: 1.00D+00 1.08D+00 1.02D+00 E= -680.659937874801 Delta-E= 0.000000084258 Rises=F Damp=F DIIS: error= 2.82D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -680.659937959059 IErMin= 3 ErrMin= 2.27D-05 ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-07 BMatP= 4.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-02-0.256D-02 0.538D+00 0.466D+00 Coeff: -0.117D-02-0.256D-02 0.538D+00 0.466D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.11D-06 MaxDP=8.50D-05 DE= 8.43D-08 OVMax= 1.52D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.50D-07 CP: 1.00D+00 1.08D+00 1.11D+00 5.33D-01 E= -680.659938331777 Delta-E= -0.000000456976 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.659938331777 IErMin= 5 ErrMin= 3.02D-06 ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-08 BMatP= 4.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D-03-0.180D-01 0.212D+00 0.226D+00 0.580D+00 Coeff: 0.578D-03-0.180D-01 0.212D+00 0.226D+00 0.580D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.36D-07 MaxDP=9.29D-06 DE=-4.57D-07 OVMax= 4.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 1.08D+00 1.12D+00 5.86D-01 7.84D-01 E= -680.659938341283 Delta-E= -0.000000009506 Rises=F Damp=F DIIS: error= 1.64D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -680.659938341283 IErMin= 6 ErrMin= 1.64D-06 ErrMax= 1.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-09 BMatP= 1.35D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.455D-03-0.112D-01 0.891D-01 0.104D+00 0.360D+00 0.458D+00 Coeff: 0.455D-03-0.112D-01 0.891D-01 0.104D+00 0.360D+00 0.458D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=9.24D-08 MaxDP=5.28D-06 DE=-9.51D-09 OVMax= 1.52D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.35D-08 CP: 1.00D+00 1.08D+00 1.12D+00 5.85D-01 8.34D-01 CP: 6.54D-01 E= -680.659938343199 Delta-E= -0.000000001916 Rises=F Damp=F DIIS: error= 3.87D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -680.659938343199 IErMin= 7 ErrMin= 3.87D-07 ErrMax= 3.87D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-10 BMatP= 2.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.213D-03-0.502D-02 0.355D-01 0.427D-01 0.160D+00 0.249D+00 Coeff-Com: 0.517D+00 Coeff: 0.213D-03-0.502D-02 0.355D-01 0.427D-01 0.160D+00 0.249D+00 Coeff: 0.517D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.92D-08 MaxDP=1.44D-06 DE=-1.92D-09 OVMax= 2.74D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.77D-08 CP: 1.00D+00 1.08D+00 1.12D+00 5.86D-01 8.43D-01 CP: 7.31D-01 7.34D-01 E= -680.659938343234 Delta-E= -0.000000000035 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -680.659938343234 IErMin= 8 ErrMin= 1.25D-07 ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-11 BMatP= 1.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.187D-04-0.330D-03 0.365D-03 0.122D-02 0.921D-02 0.367D-01 Coeff-Com: 0.267D+00 0.686D+00 Coeff: 0.187D-04-0.330D-03 0.365D-03 0.122D-02 0.921D-02 0.367D-01 Coeff: 0.267D+00 0.686D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=4.80D-07 DE=-3.52D-11 OVMax= 9.92D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 3.93D-09 CP: 1.00D+00 1.08D+00 1.12D+00 5.88D-01 8.49D-01 CP: 7.38D-01 8.30D-01 8.18D-01 E= -680.659938343240 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 4.69D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -680.659938343240 IErMin= 9 ErrMin= 4.69D-08 ErrMax= 4.69D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-12 BMatP= 1.21D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-05 0.164D-03-0.227D-02-0.228D-02-0.616D-02 0.371D-02 Coeff-Com: 0.114D+00 0.392D+00 0.501D+00 Coeff: -0.423D-05 0.164D-03-0.227D-02-0.228D-02-0.616D-02 0.371D-02 Coeff: 0.114D+00 0.392D+00 0.501D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.37D-09 MaxDP=1.02D-07 DE=-6.14D-12 OVMax= 3.71D-07 Error on total polarization charges = 0.05028 SCF Done: E(RB3LYP) = -680.659938343 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0049 KE= 6.773558975970D+02 PE=-3.447906001408D+03 EE= 1.159977348831D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 5.05 (included in total energy above) Leave Link 502 at Thu Jul 16 12:36:15 2026, MaxMem= 13421772800 cpu: 1731.4 elap: 70.0 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17771 LenP2D= 41035. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 257 Leave Link 701 at Thu Jul 16 12:36:17 2026, MaxMem= 13421772800 cpu: 48.2 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:36:17 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:36:46 2026, MaxMem= 13421772800 cpu: 713.4 elap: 28.6 (Enter /opt/g16/l716.exe) Dipole = 2.27707665D+00 6.82850699D-01-1.40661229D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000387025 0.000652457 -0.000025672 2 6 0.000265730 0.000047077 -0.000284037 3 7 0.000129801 -0.000802880 0.000356626 4 6 -0.000072507 0.000051192 0.000323495 5 6 -0.000502337 -0.000367612 -0.000028612 6 6 0.000061518 0.000472801 -0.000104705 7 7 0.000305950 0.000253600 -0.000547001 8 6 -0.000605640 0.000094099 0.000521101 9 7 0.000044209 0.000161497 -0.000040641 10 6 -0.000061211 0.000188202 -0.000101813 11 8 -0.000202624 -0.000008895 0.000101196 12 8 0.000055752 -0.000269475 -0.000224329 13 6 0.000249152 -0.000357641 0.000006717 14 6 -0.000061930 -0.000128052 -0.000009129 15 1 0.000031891 -0.000211644 -0.000046708 16 1 0.000112332 -0.000003463 -0.000052018 17 1 -0.000085546 0.000061014 0.000050798 18 1 0.000032514 -0.000096262 -0.000066554 19 1 0.000090949 0.000074980 0.000058791 20 1 -0.000056936 0.000092095 0.000175785 21 1 -0.000010847 0.000030036 -0.000119559 22 1 -0.000013113 0.000068049 -0.000020161 23 1 -0.000021048 -0.000077064 0.000058064 24 1 -0.000073084 0.000075893 0.000018368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000802880 RMS 0.000236353 Leave Link 716 at Thu Jul 16 12:36:46 2026, MaxMem= 13421772800 cpu: 0.9 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000405921 RMS 0.000134782 Search for a local minimum. Step number 13 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13478D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.37D-05 DEPred=-1.61D-05 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.6885D+00 5.1686D-01 Trust test= 8.51D-01 RLast= 1.72D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 1 0 1 1 0 1 1 0 Eigenvalues --- 0.00059 0.00320 0.00646 0.00784 0.01019 Eigenvalues --- 0.01144 0.01305 0.01435 0.01580 0.01718 Eigenvalues --- 0.01836 0.01993 0.02612 0.04891 0.05354 Eigenvalues --- 0.07358 0.07379 0.07476 0.07533 0.07573 Eigenvalues --- 0.07738 0.15769 0.15907 0.15996 0.16002 Eigenvalues --- 0.16007 0.16019 0.16049 0.16091 0.16305 Eigenvalues --- 0.16755 0.24595 0.24740 0.24990 0.25002 Eigenvalues --- 0.25011 0.25060 0.25149 0.26356 0.29010 Eigenvalues --- 0.31252 0.33638 0.33732 0.33749 0.33795 Eigenvalues --- 0.33835 0.33888 0.33933 0.34077 0.34197 Eigenvalues --- 0.34396 0.34535 0.34946 0.36654 0.36886 Eigenvalues --- 0.37617 0.39119 0.40748 0.41639 0.42661 Eigenvalues --- 0.44812 0.49539 0.51506 0.53027 0.89622 Eigenvalues --- 0.94405 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-1.82264624D-05. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -1.37D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5764123726D-02 NUsed= 9 OKEnD=T EnDIS=F InvSVX: RCond= 1.17D-06 Info= 0 Equed=N FErr= 2.20D-11 BErr= 6.65D-17 Old DIIS coefficients: 3.22791 -2.25611 -0.79951 -0.06045 0.66698 Old DIIS coefficients: 0.43185 -0.15895 -0.01089 -0.04083 DidBck=F Rises=F RFO-DIIS coefs: 2.97401 -2.00000 -0.73662 -0.05569 0.61452 RFO-DIIS coefs: 0.39788 -0.14645 -0.01004 -0.03762 Iteration 1 RMS(Cart)= 0.01523377 RMS(Int)= 0.00032570 Iteration 2 RMS(Cart)= 0.00033678 RMS(Int)= 0.00003419 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00003419 ITry= 1 IFail=0 DXMaxC= 8.08D-02 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63392 0.00034 -0.00056 0.00189 0.00135 2.63527 R2 2.66219 -0.00005 0.00029 -0.00165 -0.00137 2.66083 R3 2.77149 -0.00018 0.00061 -0.00052 0.00009 2.77158 R4 2.59583 0.00039 -0.00024 0.00114 0.00092 2.59675 R5 2.32651 -0.00019 0.00080 -0.00045 0.00035 2.32686 R6 2.59059 0.00040 0.00082 -0.00041 0.00042 2.59101 R7 2.76595 -0.00014 0.00120 -0.00086 0.00034 2.76629 R8 2.68194 0.00006 -0.00062 0.00034 -0.00031 2.68163 R9 2.33222 -0.00028 0.00099 -0.00069 0.00030 2.33252 R10 2.60724 -0.00032 0.00025 -0.00074 -0.00049 2.60675 R11 2.62015 -0.00025 -0.00034 -0.00049 -0.00084 2.61931 R12 2.55699 0.00013 0.00027 -0.00028 -0.00001 2.55698 R13 2.53612 0.00020 0.00041 0.00003 0.00043 2.53655 R14 2.75558 -0.00026 0.00053 -0.00069 -0.00016 2.75541 R15 2.51744 0.00014 0.00038 -0.00006 0.00032 2.51776 R16 2.03722 -0.00001 0.00014 -0.00020 -0.00005 2.03717 R17 2.05628 0.00009 -0.00014 -0.00006 -0.00020 2.05608 R18 2.04869 0.00005 -0.00004 0.00037 0.00034 2.04903 R19 2.05802 0.00000 0.00002 -0.00025 -0.00023 2.05779 R20 2.05709 0.00000 -0.00044 -0.00011 -0.00055 2.05653 R21 2.05501 0.00016 0.00084 -0.00002 0.00082 2.05584 R22 2.05423 -0.00001 -0.00016 0.00003 -0.00013 2.05410 R23 2.05624 0.00000 -0.00013 -0.00018 -0.00031 2.05593 R24 2.05735 0.00005 0.00032 -0.00043 -0.00011 2.05724 R25 2.04670 0.00009 -0.00025 0.00079 0.00054 2.04724 A1 2.19836 -0.00022 -0.00091 0.00010 -0.00061 2.19775 A2 2.01429 0.00022 -0.00020 0.00413 0.00402 2.01830 A3 2.07048 0.00000 0.00077 -0.00425 -0.00340 2.06708 A4 2.06060 0.00006 0.00030 -0.00071 -0.00030 2.06030 A5 2.10721 0.00007 -0.00051 0.00152 0.00095 2.10816 A6 2.11537 -0.00014 0.00021 -0.00081 -0.00065 2.11472 A7 2.08515 -0.00018 -0.00019 -0.00001 -0.00013 2.08502 A8 2.06580 0.00015 0.00101 0.00126 0.00220 2.06800 A9 2.13175 0.00004 -0.00072 -0.00112 -0.00192 2.12983 A10 1.95538 0.00024 0.00110 0.00022 0.00134 1.95672 A11 2.12235 -0.00020 0.00047 -0.00241 -0.00198 2.12037 A12 2.20545 -0.00004 -0.00151 0.00219 0.00064 2.20609 A13 2.14748 0.00000 -0.00079 0.00017 -0.00059 2.14689 A14 2.30165 -0.00024 0.00050 -0.00039 0.00010 2.30174 A15 1.83406 0.00024 0.00027 0.00022 0.00049 1.83455 A16 2.11921 0.00010 0.00005 0.00023 0.00033 2.11954 A17 2.21646 0.00010 0.00073 -0.00064 0.00005 2.21651 A18 1.94752 -0.00020 -0.00078 0.00041 -0.00038 1.94714 A19 1.84721 0.00010 0.00065 -0.00043 0.00023 1.84744 A20 2.23442 -0.00025 -0.00091 0.00002 -0.00086 2.23356 A21 2.20134 0.00015 0.00032 0.00046 0.00080 2.20214 A22 1.98546 -0.00037 -0.00118 0.00042 -0.00077 1.98470 A23 2.12094 0.00041 0.00053 0.00053 0.00107 2.12202 A24 2.17677 -0.00004 0.00063 -0.00094 -0.00030 2.17647 A25 1.81051 0.00022 0.00102 -0.00060 0.00043 1.81094 A26 1.92094 -0.00003 -0.00088 0.00054 -0.00034 1.92060 A27 1.89022 -0.00014 -0.00135 0.00050 -0.00084 1.88938 A28 1.92344 0.00017 0.00001 -0.00001 -0.00000 1.92344 A29 1.91078 0.00009 0.00042 0.00012 0.00055 1.91133 A30 1.90669 -0.00009 0.00090 -0.00070 0.00019 1.90688 A31 1.91166 -0.00001 0.00089 -0.00045 0.00045 1.91211 A32 1.92570 0.00001 -0.00139 0.00046 -0.00093 1.92477 A33 1.92222 0.00010 0.00119 0.00022 0.00141 1.92364 A34 1.88415 0.00002 -0.00086 0.00056 -0.00030 1.88385 A35 1.90969 -0.00006 0.00055 -0.00032 0.00023 1.90992 A36 1.91143 -0.00003 -0.00026 -0.00037 -0.00063 1.91081 A37 1.91043 -0.00004 0.00075 -0.00056 0.00020 1.91063 A38 1.91992 0.00007 -0.00097 0.00152 0.00055 1.92048 A39 1.92496 -0.00011 -0.00062 -0.00039 -0.00102 1.92394 A40 1.88828 -0.00008 -0.00050 -0.00021 -0.00071 1.88757 A41 1.90340 0.00005 0.00032 0.00071 0.00102 1.90442 A42 1.91457 -0.00000 0.00137 -0.00109 0.00028 1.91485 A43 1.91268 0.00007 0.00043 -0.00056 -0.00013 1.91255 D1 0.02323 -0.00003 -0.00254 -0.00032 -0.00284 0.02040 D2 -3.12123 0.00002 -0.00256 -0.00011 -0.00267 -3.12390 D3 -3.12981 -0.00004 -0.00095 -0.00145 -0.00231 -3.13212 D4 0.00891 0.00001 -0.00097 -0.00124 -0.00214 0.00677 D5 -0.01353 0.00000 0.00235 -0.00007 0.00227 -0.01126 D6 3.12631 0.00012 0.00002 0.00179 0.00178 3.12808 D7 3.13984 0.00001 0.00055 0.00104 0.00169 3.14153 D8 -0.00350 0.00012 -0.00178 0.00290 0.00120 -0.00231 D9 1.01007 0.00005 -0.00998 0.00783 -0.00216 1.00792 D10 -1.09018 0.00001 -0.00933 0.00622 -0.00313 -1.09330 D11 3.10121 0.00004 -0.00919 0.00727 -0.00193 3.09928 D12 -2.14208 0.00004 -0.00850 0.00682 -0.00166 -2.14374 D13 2.04086 0.00000 -0.00785 0.00521 -0.00263 2.03823 D14 -0.05094 0.00003 -0.00771 0.00626 -0.00143 -0.05237 D15 -0.01923 0.00003 0.00149 0.00040 0.00190 -0.01732 D16 -3.12826 -0.00007 0.00059 -0.00398 -0.00337 -3.13163 D17 3.12525 -0.00002 0.00151 0.00019 0.00173 3.12698 D18 0.01622 -0.00012 0.00061 -0.00419 -0.00354 0.01268 D19 0.00804 -0.00001 -0.00066 -0.00011 -0.00078 0.00726 D20 -3.13246 -0.00002 -0.00233 -0.00004 -0.00238 -3.13485 D21 3.11580 0.00010 0.00026 0.00450 0.00477 3.12057 D22 -0.02471 0.00009 -0.00140 0.00456 0.00317 -0.02154 D23 -1.01753 0.00005 0.01276 -0.00119 0.01157 -1.00596 D24 -3.10584 0.00004 0.01356 -0.00196 0.01162 -3.09422 D25 1.08649 0.00003 0.01328 -0.00172 0.01159 1.09808 D26 2.15754 -0.00005 0.01186 -0.00572 0.00612 2.16366 D27 0.06924 -0.00006 0.01266 -0.00649 0.00616 0.07540 D28 -2.02162 -0.00007 0.01238 -0.00625 0.00613 -2.01549 D29 0.00088 0.00003 -0.00135 0.00038 -0.00097 -0.00008 D30 3.13975 0.00006 0.00293 -0.00082 0.00209 -3.14135 D31 -3.13885 -0.00009 0.00110 -0.00158 -0.00044 -3.13929 D32 0.00001 -0.00006 0.00539 -0.00278 0.00262 0.00263 D33 0.00145 -0.00003 0.00066 -0.00031 0.00033 0.00179 D34 -3.14107 -0.00002 0.00210 -0.00037 0.00171 -3.13936 D35 -3.13804 -0.00005 -0.00264 0.00062 -0.00202 -3.14006 D36 0.00262 -0.00004 -0.00120 0.00056 -0.00065 0.00198 D37 3.13947 0.00005 -0.00244 0.00159 -0.00084 3.13863 D38 0.01904 -0.00004 -0.01242 -0.00064 -0.01308 0.00596 D39 -0.00449 0.00007 0.00127 0.00055 0.00181 -0.00268 D40 -3.12492 -0.00001 -0.00872 -0.00167 -0.01043 -3.13535 D41 3.14096 -0.00000 0.00216 -0.00149 0.00068 -3.14154 D42 0.00037 -0.00001 0.00062 -0.00142 -0.00079 -0.00043 D43 0.00517 -0.00009 -0.00096 -0.00155 -0.00251 0.00266 D44 -3.14038 -0.00002 -0.00082 0.00011 -0.00071 -3.14108 D45 3.12613 -0.00001 0.00883 0.00062 0.00941 3.13554 D46 -0.01942 0.00006 0.00897 0.00228 0.01122 -0.00821 D47 1.11734 -0.00006 -0.03887 -0.00123 -0.04010 1.07724 D48 -0.99272 -0.00006 -0.03943 -0.00128 -0.04070 -1.03342 D49 -3.07766 -0.00007 -0.04052 -0.00107 -0.04158 -3.11924 D50 -1.99905 -0.00016 -0.05079 -0.00388 -0.05467 -2.05372 D51 2.17408 -0.00016 -0.05135 -0.00392 -0.05527 2.11881 D52 0.08914 -0.00017 -0.05244 -0.00371 -0.05615 0.03298 D53 -0.00349 0.00007 0.00023 0.00184 0.00207 -0.00142 D54 -3.14098 -0.00001 0.00011 0.00012 0.00020 -3.14078 Item Value Threshold Converged? Maximum Force 0.000406 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.080804 0.001800 NO RMS Displacement 0.015237 0.001200 NO Predicted change in Energy=-1.712976D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:36:47 2026, MaxMem= 13421772800 cpu: 22.9 elap: 1.1 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.537052 0.644740 -0.065344 2 6 0 1.678251 -0.740411 -0.143605 3 7 0 0.540143 -1.509298 -0.101308 4 6 0 0.323703 1.344621 0.078030 5 6 0 -0.794245 0.471786 0.123564 6 6 0 -0.680559 -0.900131 0.035521 7 7 0 -2.152805 0.714238 0.252970 8 6 0 -2.743978 -0.490650 0.230949 9 7 0 -1.889372 -1.504540 0.101314 10 6 0 0.678040 -2.965031 -0.169946 11 8 0 2.791586 -1.255435 -0.250337 12 8 0 0.294866 2.576312 0.153122 13 6 0 -2.826662 2.001363 0.376599 14 6 0 2.784012 1.414328 -0.127842 15 1 0 -3.813537 -0.596377 0.314628 16 1 0 1.200872 -3.247494 -1.081360 17 1 0 -0.314968 -3.400507 -0.172295 18 1 0 1.234554 -3.331127 0.691473 19 1 0 -2.651208 2.605829 -0.511189 20 1 0 -2.463964 2.532871 1.253800 21 1 0 -3.891953 1.812742 0.482004 22 1 0 3.315924 1.187959 -1.049505 23 1 0 3.420629 1.169253 0.720571 24 1 0 2.532217 2.467659 -0.100515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.394527 0.000000 3 N 2.373815 1.374142 0.000000 4 C 1.408050 2.496253 2.867727 0.000000 5 C 2.345324 2.766593 2.399135 1.419057 0.000000 6 C 2.704551 2.370988 1.371102 2.459525 1.379431 7 N 3.704213 4.117070 3.510213 2.561460 1.386079 8 C 4.438932 4.445086 3.454489 3.578027 2.176988 9 N 4.048155 3.656749 2.437955 3.607764 2.259571 10 C 3.712046 2.439272 1.463860 4.331299 3.750398 11 O 2.284457 1.231323 2.270606 3.599800 3.997659 12 O 2.306886 3.605891 4.100866 1.234315 2.369824 13 C 4.591050 5.299263 4.887588 3.231912 2.556238 14 C 1.466657 2.421953 3.685545 2.469891 3.708843 15 H 5.505774 5.512754 4.467769 4.576047 3.208364 16 H 4.036681 2.718959 2.101996 4.816755 4.389234 17 H 4.450329 3.324132 2.076758 4.794455 3.913040 18 H 4.058545 2.757903 2.104702 4.802976 4.347492 19 H 4.646092 5.484220 5.223696 3.284497 2.899201 20 H 4.616634 5.461233 5.215372 3.250456 2.883309 21 H 5.580136 6.159315 5.569532 4.260762 3.394472 22 H 2.104293 2.687236 3.984875 3.201447 4.333876 23 H 2.107282 2.725710 4.018372 3.167738 4.313704 24 H 2.077167 3.320064 4.447981 2.484074 3.885752 6 7 8 9 10 6 C 0.000000 7 N 2.195673 0.000000 8 C 2.112715 1.342285 0.000000 9 N 1.353095 2.239503 1.332340 0.000000 10 C 2.480287 4.661498 4.241873 2.966180 0.000000 11 O 3.501964 5.346020 5.608833 4.700753 2.719606 12 O 3.612609 3.077074 4.318205 4.628923 5.563963 13 C 3.625019 1.458101 2.497635 3.639458 6.103010 14 C 4.169732 5.000731 5.858016 5.514782 4.859597 15 H 3.160018 2.116493 1.078024 2.138381 5.100941 16 H 3.208944 5.359375 4.988405 3.739814 1.088032 17 H 2.535493 4.526546 3.811819 2.479576 1.084301 18 H 3.163491 5.294475 4.910103 3.666554 1.088934 19 H 4.058831 2.100110 3.185524 4.225008 6.498833 20 H 4.055889 2.099025 3.204109 4.237814 6.490468 21 H 4.227538 2.069735 2.585825 3.893536 6.643568 22 H 4.637810 5.641618 6.417142 5.972356 4.997938 23 H 4.644501 5.611493 6.402921 5.977353 5.040547 24 H 4.656441 5.014864 6.058027 5.947230 5.740811 11 12 13 14 15 11 O 0.000000 12 O 4.591151 0.000000 13 C 6.524147 3.181894 0.000000 14 C 2.672582 2.761339 5.663810 0.000000 15 H 6.661921 5.193362 2.779571 6.911321 0.000000 16 H 2.681282 6.021753 6.774745 5.014790 5.841361 17 H 3.775990 6.016656 5.982482 5.726106 4.510014 18 H 2.760408 6.005886 6.710296 5.058798 5.753616 19 H 6.678429 3.020188 1.088270 5.577477 3.505297 20 H 6.650902 2.970610 1.087903 5.540878 3.534909 21 H 7.390516 4.268566 1.086983 6.715591 2.416199 22 H 2.623694 3.535622 6.358205 1.087950 7.474886 23 H 2.686534 3.474508 6.311844 1.088645 7.457572 24 H 3.735123 2.254301 5.400246 1.083352 7.058983 16 17 18 19 20 16 H 0.000000 17 H 1.774142 0.000000 18 H 1.775124 1.775367 0.000000 19 H 7.030292 6.453599 7.196735 0.000000 20 H 7.231640 6.469691 6.955697 1.776392 0.000000 21 H 7.347582 6.356170 7.265283 1.776195 1.775783 22 H 4.914031 5.916662 5.271170 6.156850 6.365620 23 H 5.261362 5.969471 5.003317 6.359889 6.064011 24 H 5.949580 6.522804 5.994754 5.201503 5.176896 21 22 23 24 21 H 0.000000 22 H 7.395226 0.000000 23 H 7.344716 1.773269 0.000000 24 H 6.483687 1.775503 1.774631 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.13D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.257289 -1.092838 -0.006947 2 6 0 -1.838449 0.174804 -0.000439 3 7 0 -1.005371 1.267569 -0.010959 4 6 0 0.123475 -1.368613 -0.000273 5 6 0 0.904777 -0.184008 -0.000455 6 6 0 0.352860 1.080183 -0.006627 7 7 0 2.275716 0.020240 0.004505 8 6 0 2.448090 1.351393 -0.002376 9 7 0 1.307170 2.039431 -0.008194 10 6 0 -1.604958 2.602859 0.008570 11 8 0 -3.062610 0.306883 0.011454 12 8 0 0.549526 -2.527041 0.007324 13 6 0 3.332466 -0.984417 0.004753 14 6 0 -2.194737 -2.220789 -0.007670 15 1 0 3.431336 1.793388 -0.000984 16 1 0 -2.273977 2.723656 -0.840921 17 1 0 -0.806924 3.334415 -0.052056 18 1 0 -2.165158 2.750135 0.930666 19 1 0 3.275485 -1.592061 -0.896276 20 1 0 3.242096 -1.624874 0.879499 21 1 0 4.287369 -0.465839 0.032477 22 1 0 -2.855447 -2.155768 -0.869570 23 1 0 -2.793236 -2.213518 0.901667 24 1 0 -1.619590 -3.137565 -0.056461 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0715493 0.7024277 0.4277203 Leave Link 202 at Thu Jul 16 12:36:47 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 929.8844229748 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1841 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.66D-08 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 111 GePol: Fraction of low-weight points (<1% of avg) = 6.03% GePol: Cavity surface area = 205.177 Ang**2 GePol: Cavity volume = 185.077 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0080556707 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 929.8924786455 Hartrees. Leave Link 301 at Thu Jul 16 12:36:47 2026, MaxMem= 13421772800 cpu: 1.5 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17772 LenP2D= 41039. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.83D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:36:48 2026, MaxMem= 13421772800 cpu: 30.9 elap: 1.3 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:36:48 2026, MaxMem= 13421772800 cpu: 2.7 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine_water.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000261 -0.000158 0.000055 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -680.619627006136 Leave Link 401 at Thu Jul 16 12:36:51 2026, MaxMem= 13421772800 cpu: 66.4 elap: 2.7 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 10167843. Iteration 1 A*A^-1 deviation from unit magnitude is 6.11D-15 for 1839. Iteration 1 A*A^-1 deviation from orthogonality is 3.02D-15 for 1053 94. Iteration 1 A^-1*A deviation from unit magnitude is 5.88D-15 for 1839. Iteration 1 A^-1*A deviation from orthogonality is 8.88D-15 for 683 637. E= -680.659438053257 DIIS: error= 9.90D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.659438053257 IErMin= 1 ErrMin= 9.90D-04 ErrMax= 9.90D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-04 BMatP= 3.62D-04 IDIUse=3 WtCom= 9.90D-01 WtEn= 9.90D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=6.03D-05 MaxDP=3.70D-03 OVMax= 8.29D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.03D-05 CP: 1.00D+00 E= -680.659954146099 Delta-E= -0.000516092842 Rises=F Damp=F DIIS: error= 7.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.659954146099 IErMin= 2 ErrMin= 7.12D-05 ErrMax= 7.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.69D-06 BMatP= 3.62D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.687D-01 0.107D+01 Coeff: -0.687D-01 0.107D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.58D-06 MaxDP=3.58D-04 DE=-5.16D-04 OVMax= 1.04D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.57D-06 CP: 1.00D+00 1.08D+00 E= -680.659958842549 Delta-E= -0.000004696450 Rises=F Damp=F DIIS: error= 3.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -680.659958842549 IErMin= 3 ErrMin= 3.30D-05 ErrMax= 3.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-06 BMatP= 2.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.357D-01 0.518D+00 0.518D+00 Coeff: -0.357D-01 0.518D+00 0.518D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.68D-06 MaxDP=1.61D-04 DE=-4.70D-06 OVMax= 2.85D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.33D-06 CP: 1.00D+00 1.08D+00 7.16D-01 E= -680.659959451729 Delta-E= -0.000000609180 Rises=F Damp=F DIIS: error= 1.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -680.659959451729 IErMin= 4 ErrMin= 1.84D-05 ErrMax= 1.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.87D-07 BMatP= 1.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.325D-02 0.279D-01 0.336D+00 0.640D+00 Coeff: -0.325D-02 0.279D-01 0.336D+00 0.640D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.10D-06 MaxDP=6.85D-05 DE=-6.09D-07 OVMax= 1.32D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.82D-07 CP: 1.00D+00 1.08D+00 8.74D-01 7.21D-01 E= -680.659959647472 Delta-E= -0.000000195743 Rises=F Damp=F DIIS: error= 5.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.659959647472 IErMin= 5 ErrMin= 5.40D-06 ErrMax= 5.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-08 BMatP= 2.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-03-0.146D-01 0.157D+00 0.360D+00 0.497D+00 Coeff: 0.218D-03-0.146D-01 0.157D+00 0.360D+00 0.497D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.69D-07 MaxDP=1.35D-05 DE=-1.96D-07 OVMax= 4.00D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.08D+00 8.71D-01 7.79D-01 6.35D-01 E= -680.659959663568 Delta-E= -0.000000016096 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -680.659959663568 IErMin= 6 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-09 BMatP= 2.05D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.436D-03-0.111D-01 0.524D-01 0.135D+00 0.274D+00 0.550D+00 Coeff: 0.436D-03-0.111D-01 0.524D-01 0.135D+00 0.274D+00 0.550D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=7.70D-08 MaxDP=3.99D-06 DE=-1.61D-08 OVMax= 9.53D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.92D-08 CP: 1.00D+00 1.08D+00 8.79D-01 7.73D-01 6.51D-01 CP: 7.02D-01 E= -680.659959664710 Delta-E= -0.000000001142 Rises=F Damp=F DIIS: error= 6.43D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -680.659959664710 IErMin= 7 ErrMin= 6.43D-07 ErrMax= 6.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-10 BMatP= 1.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.260D-03-0.608D-02 0.230D-01 0.624D-01 0.141D+00 0.346D+00 Coeff-Com: 0.433D+00 Coeff: 0.260D-03-0.608D-02 0.230D-01 0.624D-01 0.141D+00 0.346D+00 Coeff: 0.433D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.26D-08 MaxDP=1.86D-06 DE=-1.14D-09 OVMax= 4.06D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.66D-08 CP: 1.00D+00 1.08D+00 8.79D-01 7.74D-01 6.66D-01 CP: 7.15D-01 7.50D-01 E= -680.659959664905 Delta-E= -0.000000000195 Rises=F Damp=F DIIS: error= 8.44D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -680.659959664905 IErMin= 8 ErrMin= 8.44D-08 ErrMax= 8.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-12 BMatP= 2.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.537D-04-0.116D-02 0.317D-02 0.954D-02 0.253D-01 0.765D-01 Coeff-Com: 0.178D+00 0.709D+00 Coeff: 0.537D-04-0.116D-02 0.317D-02 0.954D-02 0.253D-01 0.765D-01 Coeff: 0.178D+00 0.709D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=7.26D-09 MaxDP=3.11D-07 DE=-1.95D-10 OVMax= 6.84D-07 Error on total polarization charges = 0.05029 SCF Done: E(RB3LYP) = -680.659959665 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0049 KE= 6.773534678193D+02 PE=-3.447864742252D+03 EE= 1.159958836123D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 5.06 (included in total energy above) Leave Link 502 at Thu Jul 16 12:37:55 2026, MaxMem= 13421772800 cpu: 1572.5 elap: 63.8 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17772 LenP2D= 41039. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 257 Leave Link 701 at Thu Jul 16 12:37:57 2026, MaxMem= 13421772800 cpu: 40.0 elap: 1.6 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:37:57 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:38:28 2026, MaxMem= 13421772800 cpu: 769.8 elap: 31.0 (Enter /opt/g16/l716.exe) Dipole = 2.28212089D+00 6.80433516D-01-1.05065160D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000318728 0.000089182 -0.000138334 2 6 0.000422558 -0.000021955 -0.000265404 3 7 -0.000036009 -0.000422412 0.000197403 4 6 -0.000135303 0.000544908 0.000438271 5 6 -0.000254412 -0.000295085 -0.000054520 6 6 0.000060265 0.000350261 -0.000179999 7 7 0.000012768 0.000256939 -0.000298391 8 6 -0.000221523 0.000101381 0.000262242 9 7 -0.000079218 0.000110058 0.000099363 10 6 0.000018462 0.000423300 -0.000082003 11 8 -0.000403137 0.000414809 0.000179684 12 8 -0.000455940 -0.000274490 -0.000160117 13 6 0.000180462 -0.000333522 -0.000024102 14 6 0.000053756 -0.000489900 0.000095239 15 1 0.000021131 -0.000122438 -0.000031394 16 1 0.000114825 -0.000027944 -0.000089445 17 1 0.000083243 0.000045839 0.000059724 18 1 0.000083505 -0.000183188 0.000007331 19 1 0.000027545 0.000065212 0.000020471 20 1 -0.000024272 0.000047370 0.000053397 21 1 -0.000033281 0.000039695 -0.000024520 22 1 0.000054529 -0.000011983 -0.000086122 23 1 0.000140242 -0.000100755 0.000034491 24 1 0.000051078 -0.000205280 -0.000013266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544908 RMS 0.000210159 Leave Link 716 at Thu Jul 16 12:38:28 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001212260 RMS 0.000220698 Search for a local minimum. Step number 14 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .22070D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -2.13D-05 DEPred=-1.71D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.24D-01 DXNew= 1.6885D+00 3.7276D-01 Trust test= 1.24D+00 RLast= 1.24D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 1 1 0 1 1 0 1 1 0 Eigenvalues --- 0.00047 0.00177 0.00647 0.00705 0.00966 Eigenvalues --- 0.01140 0.01306 0.01361 0.01598 0.01726 Eigenvalues --- 0.01845 0.01993 0.02585 0.04938 0.05562 Eigenvalues --- 0.07348 0.07386 0.07509 0.07551 0.07580 Eigenvalues --- 0.07760 0.15819 0.15959 0.15998 0.16003 Eigenvalues --- 0.16011 0.16030 0.16044 0.16108 0.16401 Eigenvalues --- 0.16609 0.24685 0.24779 0.24992 0.25000 Eigenvalues --- 0.25020 0.25043 0.25125 0.25706 0.30664 Eigenvalues --- 0.32492 0.33674 0.33723 0.33752 0.33801 Eigenvalues --- 0.33835 0.33877 0.33927 0.34095 0.34284 Eigenvalues --- 0.34452 0.34772 0.35425 0.36294 0.36986 Eigenvalues --- 0.37830 0.38472 0.40746 0.41750 0.43221 Eigenvalues --- 0.48751 0.50291 0.52286 0.54563 0.92777 Eigenvalues --- 0.94904 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-4.20733570D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.13D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2104125163D-01 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 6.19D-07 Info= 0 Equed=N FErr= 1.99D-10 BErr= 5.53D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 7.01D-07 Info= 0 Equed=N FErr= 1.87D-10 BErr= 5.35D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 9.11D-07 Info= 0 Equed=N FErr= 5.61D-11 BErr= 4.13D-17 RFO-DIIS uses 8 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.91768 0.33305 -1.44896 0.43486 -0.06277 RFO-DIIS coefs: -0.19270 -0.05861 0.07746 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.03168667 RMS(Int)= 0.00105883 Iteration 2 RMS(Cart)= 0.00109388 RMS(Int)= 0.00002027 Iteration 3 RMS(Cart)= 0.00000103 RMS(Int)= 0.00002026 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002026 ITry= 1 IFail=0 DXMaxC= 1.63D-01 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63527 -0.00050 -0.00008 -0.00107 -0.00117 2.63410 R2 2.66083 0.00074 -0.00074 0.00137 0.00062 2.66145 R3 2.77158 -0.00017 0.00008 -0.00005 0.00003 2.77161 R4 2.59675 -0.00014 -0.00005 -0.00080 -0.00086 2.59589 R5 2.32686 -0.00055 0.00055 -0.00025 0.00030 2.32717 R6 2.59101 0.00028 0.00006 -0.00008 -0.00001 2.59100 R7 2.76629 -0.00022 0.00057 -0.00043 0.00014 2.76643 R8 2.68163 0.00015 -0.00024 0.00028 0.00005 2.68168 R9 2.33252 -0.00027 0.00028 0.00000 0.00028 2.33280 R10 2.60675 -0.00014 0.00010 0.00018 0.00031 2.60705 R11 2.61931 -0.00004 -0.00013 0.00021 0.00009 2.61939 R12 2.55698 0.00012 -0.00017 0.00012 -0.00005 2.55692 R13 2.53655 0.00004 -0.00003 -0.00001 -0.00003 2.53652 R14 2.75541 -0.00023 0.00007 -0.00010 -0.00003 2.75538 R15 2.51776 0.00004 0.00009 -0.00004 0.00006 2.51781 R16 2.03717 -0.00001 -0.00001 0.00002 0.00002 2.03719 R17 2.05608 0.00013 0.00063 0.00027 0.00090 2.05698 R18 2.04903 -0.00010 -0.00020 -0.00001 -0.00021 2.04882 R19 2.05779 0.00011 -0.00079 0.00015 -0.00064 2.05715 R20 2.05653 0.00002 -0.00031 0.00008 -0.00023 2.05630 R21 2.05584 0.00006 0.00032 -0.00012 0.00021 2.05605 R22 2.05410 0.00002 -0.00021 0.00028 0.00007 2.05417 R23 2.05593 0.00011 0.00106 0.00032 0.00138 2.05731 R24 2.05724 0.00013 -0.00083 -0.00004 -0.00087 2.05637 R25 2.04724 -0.00021 -0.00010 -0.00034 -0.00044 2.04680 A1 2.19775 -0.00007 -0.00022 0.00011 -0.00025 2.19751 A2 2.01830 -0.00114 -0.00025 -0.00286 -0.00313 2.01517 A3 2.06708 0.00121 0.00067 0.00277 0.00342 2.07050 A4 2.06030 0.00025 0.00061 0.00045 0.00099 2.06129 A5 2.10816 -0.00037 -0.00005 -0.00114 -0.00115 2.10701 A6 2.11472 0.00012 -0.00056 0.00069 0.00016 2.11489 A7 2.08502 -0.00009 -0.00007 0.00001 -0.00015 2.08486 A8 2.06800 -0.00037 -0.00068 -0.00057 -0.00129 2.06671 A9 2.12983 0.00046 0.00099 0.00076 0.00172 2.13156 A10 1.95672 -0.00017 0.00020 -0.00058 -0.00042 1.95630 A11 2.12037 0.00061 -0.00017 0.00184 0.00171 2.12208 A12 2.20609 -0.00044 -0.00006 -0.00125 -0.00129 2.20481 A13 2.14689 0.00006 0.00039 0.00003 0.00039 2.14728 A14 2.30174 -0.00019 -0.00037 -0.00001 -0.00039 2.30136 A15 1.83455 0.00013 0.00001 -0.00003 -0.00002 1.83453 A16 2.11954 0.00002 -0.00047 0.00005 -0.00042 2.11911 A17 2.21651 0.00012 0.00059 -0.00004 0.00055 2.21706 A18 1.94714 -0.00014 -0.00013 -0.00001 -0.00013 1.94701 A19 1.84744 0.00003 0.00015 -0.00008 0.00006 1.84750 A20 2.23356 -0.00008 -0.00034 0.00025 -0.00011 2.23345 A21 2.20214 0.00006 0.00026 -0.00015 0.00009 2.20223 A22 1.98470 -0.00014 -0.00024 0.00017 -0.00006 1.98464 A23 2.12202 0.00020 -0.00006 0.00008 0.00002 2.12203 A24 2.17647 -0.00006 0.00030 -0.00025 0.00004 2.17651 A25 1.81094 0.00013 0.00021 -0.00005 0.00016 1.81110 A26 1.92060 -0.00004 0.00269 -0.00034 0.00236 1.92296 A27 1.88938 -0.00004 -0.00137 0.00080 -0.00058 1.88880 A28 1.92344 0.00023 -0.00269 0.00047 -0.00222 1.92122 A29 1.91133 0.00004 0.00030 -0.00003 0.00026 1.91159 A30 1.90688 -0.00012 0.00003 -0.00027 -0.00023 1.90665 A31 1.91211 -0.00008 0.00104 -0.00062 0.00042 1.91253 A32 1.92477 0.00004 -0.00020 -0.00018 -0.00038 1.92439 A33 1.92364 0.00004 0.00074 -0.00041 0.00034 1.92397 A34 1.88385 0.00005 -0.00080 0.00089 0.00009 1.88395 A35 1.90992 -0.00005 0.00067 -0.00037 0.00030 1.91023 A36 1.91081 -0.00003 -0.00048 0.00010 -0.00038 1.91043 A37 1.91063 -0.00004 0.00004 -0.00002 0.00002 1.91064 A38 1.92048 -0.00002 0.00340 -0.00017 0.00324 1.92371 A39 1.92394 0.00004 -0.00282 -0.00018 -0.00300 1.92094 A40 1.88757 0.00001 -0.00201 0.00096 -0.00105 1.88652 A41 1.90442 -0.00005 0.00017 -0.00048 -0.00031 1.90411 A42 1.91485 -0.00001 0.00013 -0.00021 -0.00008 1.91477 A43 1.91255 0.00003 0.00112 0.00008 0.00120 1.91375 D1 0.02040 -0.00002 -0.01814 -0.00526 -0.02340 -0.00301 D2 -3.12390 0.00005 -0.01831 -0.00362 -0.02192 3.13737 D3 -3.13212 -0.00003 -0.00678 -0.00199 -0.00881 -3.14093 D4 0.00677 0.00005 -0.00696 -0.00034 -0.00732 -0.00055 D5 -0.01126 -0.00001 0.01402 0.00303 0.01705 0.00578 D6 3.12808 0.00010 0.01164 0.00550 0.01714 -3.13796 D7 3.14153 0.00001 0.00239 -0.00029 0.00207 -3.13958 D8 -0.00231 0.00012 0.00002 0.00218 0.00217 -0.00014 D9 1.00792 0.00003 0.07493 -0.00227 0.07266 1.08057 D10 -1.09330 0.00008 0.07433 -0.00145 0.07289 -1.02042 D11 3.09928 0.00001 0.07586 -0.00204 0.07382 -3.11008 D12 -2.14374 0.00002 0.08538 0.00073 0.08611 -2.05763 D13 2.03823 0.00007 0.08478 0.00155 0.08634 2.12456 D14 -0.05237 0.00000 0.08631 0.00097 0.08727 0.03490 D15 -0.01732 0.00003 0.01383 0.00356 0.01738 0.00006 D16 -3.13163 -0.00004 0.00507 -0.00449 0.00059 -3.13103 D17 3.12698 -0.00005 0.01400 0.00190 0.01589 -3.14031 D18 0.01268 -0.00011 0.00524 -0.00615 -0.00090 0.01178 D19 0.00726 0.00000 -0.00772 -0.00015 -0.00786 -0.00060 D20 -3.13485 0.00002 -0.00931 -0.00091 -0.01022 3.13812 D21 3.12057 0.00006 0.00134 0.00817 0.00953 3.13009 D22 -0.02154 0.00008 -0.00025 0.00741 0.00717 -0.01438 D23 -1.00596 0.00002 -0.05557 0.00469 -0.05088 -1.05684 D24 -3.09422 0.00002 -0.05668 0.00444 -0.05224 3.13673 D25 1.09808 -0.00000 -0.05551 0.00443 -0.05109 1.04699 D26 2.16366 -0.00004 -0.06455 -0.00357 -0.06812 2.09554 D27 0.07540 -0.00004 -0.06566 -0.00381 -0.06947 0.00593 D28 -2.01549 -0.00006 -0.06449 -0.00383 -0.06832 -2.08380 D29 -0.00008 0.00004 -0.00675 0.00070 -0.00605 -0.00614 D30 -3.14135 0.00005 0.00236 -0.00123 0.00113 -3.14022 D31 -3.13929 -0.00008 -0.00423 -0.00192 -0.00616 3.13773 D32 0.00263 -0.00007 0.00488 -0.00385 0.00102 0.00365 D33 0.00179 -0.00004 0.00430 -0.00211 0.00220 0.00399 D34 -3.13936 -0.00006 0.00567 -0.00146 0.00423 -3.13514 D35 -3.14006 -0.00005 -0.00272 -0.00062 -0.00334 3.13978 D36 0.00198 -0.00007 -0.00135 0.00004 -0.00132 0.00066 D37 3.13863 0.00007 -0.00704 0.00205 -0.00499 3.13364 D38 0.00596 0.00001 -0.01208 0.00100 -0.01108 -0.00512 D39 -0.00268 0.00008 0.00087 0.00037 0.00125 -0.00143 D40 -3.13535 0.00002 -0.00417 -0.00068 -0.00484 -3.14018 D41 -3.14154 0.00001 0.00271 0.00027 0.00299 -3.13856 D42 -0.00043 0.00003 0.00125 -0.00042 0.00082 0.00039 D43 0.00266 -0.00006 -0.00014 -0.00069 -0.00083 0.00183 D44 -3.14108 -0.00002 -0.00126 0.00018 -0.00108 3.14103 D45 3.13554 -0.00001 0.00476 0.00034 0.00511 3.14065 D46 -0.00821 0.00003 0.00365 0.00121 0.00486 -0.00334 D47 1.07724 -0.00001 -0.01435 0.00101 -0.01334 1.06390 D48 -1.03342 0.00000 -0.01554 0.00185 -0.01369 -1.04711 D49 -3.11924 0.00000 -0.01553 0.00157 -0.01396 -3.13320 D50 -2.05372 -0.00008 -0.02035 -0.00024 -0.02059 -2.07430 D51 2.11881 -0.00006 -0.02154 0.00060 -0.02093 2.09787 D52 0.03298 -0.00006 -0.02153 0.00032 -0.02121 0.01177 D53 -0.00142 0.00002 -0.00067 0.00069 0.00002 -0.00140 D54 -3.14078 -0.00002 0.00048 -0.00021 0.00028 -3.14050 Item Value Threshold Converged? Maximum Force 0.001212 0.000450 NO RMS Force 0.000221 0.000300 YES Maximum Displacement 0.162954 0.001800 NO RMS Displacement 0.031697 0.001200 NO Predicted change in Energy=-2.190522D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:38:28 2026, MaxMem= 13421772800 cpu: 2.4 elap: 0.1 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.536531 0.645309 -0.058157 2 6 0 1.676913 -0.738986 -0.141798 3 7 0 0.540579 -1.509013 -0.088743 4 6 0 0.321962 1.345848 0.074490 5 6 0 -0.795208 0.472226 0.124580 6 6 0 -0.680848 -0.900201 0.043061 7 7 0 -2.154502 0.714977 0.245960 8 6 0 -2.745278 -0.490150 0.227733 9 7 0 -1.889813 -1.504446 0.106928 10 6 0 0.681211 -2.964310 -0.162445 11 8 0 2.789883 -1.252422 -0.261102 12 8 0 0.289947 2.578275 0.137774 13 6 0 -2.828617 2.002283 0.366074 14 6 0 2.786014 1.410748 -0.121609 15 1 0 -3.815140 -0.595755 0.307724 16 1 0 1.148414 -3.249190 -1.103411 17 1 0 -0.307925 -3.404001 -0.101248 18 1 0 1.291727 -3.323109 0.664340 19 1 0 -2.636361 2.611911 -0.514526 20 1 0 -2.481245 2.527656 1.253254 21 1 0 -3.895986 1.814736 0.450684 22 1 0 3.281183 1.244276 -1.076763 23 1 0 3.452176 1.105260 0.682784 24 1 0 2.542981 2.460778 -0.014283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.393907 0.000000 3 N 2.373596 1.373685 0.000000 4 C 1.408378 2.495838 2.867868 0.000000 5 C 2.345284 2.765751 2.398988 1.419082 0.000000 6 C 2.704739 2.370485 1.371098 2.459949 1.379594 7 N 3.704196 4.116322 3.510216 2.561303 1.386124 8 C 4.439019 4.444575 3.454721 3.578035 2.177058 9 N 4.048275 3.656409 2.438261 3.607932 2.259580 10 C 3.711037 2.438015 1.463933 4.331589 3.751264 11 O 2.283300 1.231484 2.270444 3.599203 3.997004 12 O 2.308402 3.606391 4.101225 1.234465 2.369214 13 C 4.590846 5.298329 4.887488 3.231420 2.556197 14 C 1.466674 2.419064 3.683485 2.472695 3.710335 15 H 5.505859 5.512280 4.468055 4.576006 3.208444 16 H 4.050965 2.739550 2.104099 4.815065 4.374308 17 H 4.449807 3.323180 2.076318 4.794654 3.913257 18 H 4.041073 2.734212 2.102927 4.804948 4.364769 19 H 4.635604 5.474648 5.220752 3.271319 2.894226 20 H 4.626614 5.468766 5.217957 3.262533 2.888151 21 H 5.580208 6.158712 5.569685 4.260571 3.394627 22 H 2.107162 2.716831 4.008452 3.176899 4.319288 23 H 2.104815 2.689375 3.988367 3.197834 4.330427 24 H 2.076245 3.317352 4.446841 2.486739 3.888075 6 7 8 9 10 6 C 0.000000 7 N 2.195819 0.000000 8 C 2.112846 1.342267 0.000000 9 N 1.353066 2.239470 1.332370 0.000000 10 C 2.481529 4.663177 4.244353 2.968826 0.000000 11 O 3.501792 5.345532 5.608746 4.700906 2.717866 12 O 3.612645 3.075534 4.316934 4.628273 5.564482 13 C 3.625143 1.458086 2.497661 3.639458 6.104529 14 C 4.169740 5.002790 5.859237 5.514884 4.855203 15 H 3.160145 2.116495 1.078033 2.138439 5.103751 16 H 3.190353 5.333356 4.954300 3.706734 1.088510 17 H 2.535530 4.527293 3.813062 2.480729 1.084188 18 H 3.185518 5.325192 4.951130 3.706810 1.088596 19 H 4.058307 2.099734 3.191488 4.229412 6.498037 20 H 4.056624 2.099335 3.198212 4.233403 6.493614 21 H 4.227783 2.069818 2.585795 3.893567 6.645745 22 H 4.642249 5.619290 6.405324 5.974596 5.030709 23 H 4.638211 5.637195 6.415672 5.973192 4.995404 24 H 4.657525 5.018156 6.060712 5.948727 5.737571 11 12 13 14 15 11 O 0.000000 12 O 4.591625 0.000000 13 C 6.523342 3.179517 0.000000 14 C 2.666823 2.767806 5.666730 0.000000 15 H 6.661914 5.191829 2.779647 6.912714 0.000000 16 H 2.718638 6.019706 6.749381 5.035940 5.802490 17 H 3.775084 6.016826 5.983325 5.723170 4.511547 18 H 2.718209 6.008923 6.739881 5.025934 5.800493 19 H 6.666439 2.998317 1.088148 5.567704 3.514930 20 H 6.660860 2.987702 1.088012 5.557136 3.525478 21 H 7.390192 4.266490 1.087019 6.718620 2.416079 22 H 2.672111 3.493157 6.323449 1.088680 7.460584 23 H 2.624541 3.530793 6.352425 1.088183 7.473152 24 H 3.729575 2.261214 5.404531 1.083119 7.061996 16 17 18 19 20 16 H 0.000000 17 H 1.774604 0.000000 18 H 1.775091 1.775262 0.000000 19 H 7.001701 6.464024 7.214156 0.000000 20 H 7.218050 6.460847 6.986672 1.776571 0.000000 21 H 7.314679 6.357202 7.304482 1.775886 1.775913 22 H 4.973998 5.953134 5.277346 6.099497 6.346780 23 H 5.240139 5.923386 4.927305 6.385438 6.128142 24 H 5.977855 6.521568 5.956468 5.205638 5.182082 21 22 23 24 21 H 0.000000 22 H 7.360045 0.000000 23 H 7.385980 1.773294 0.000000 24 H 6.487978 1.775861 1.774814 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=2 Diff= 4.20D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.256504 -1.093384 0.001086 2 6 0 -1.837392 0.173713 -0.001933 3 7 0 -1.005564 1.266906 -0.002760 4 6 0 0.124670 -1.368854 -0.000015 5 6 0 0.905165 -0.183690 0.002911 6 6 0 0.352801 1.080494 -0.000691 7 7 0 2.276094 0.020984 0.001661 8 6 0 2.448104 1.352171 -0.004324 9 7 0 1.306931 2.039872 -0.004882 10 6 0 -1.608371 2.600928 0.007669 11 8 0 -3.061913 0.304442 -0.005080 12 8 0 0.553088 -2.526594 -0.000935 13 6 0 3.333025 -0.983461 0.002622 14 6 0 -2.197505 -2.218395 0.000947 15 1 0 3.431238 1.794437 -0.006019 16 1 0 -2.226984 2.740328 -0.877057 17 1 0 -0.809496 3.333904 0.010422 18 1 0 -2.222013 2.726779 0.897976 19 1 0 3.264172 -1.603735 -0.888772 20 1 0 3.254719 -1.611294 0.887758 21 1 0 4.288148 -0.464522 0.009804 22 1 0 -2.806118 -2.199779 -0.901531 23 1 0 -2.848746 -2.160428 0.870814 24 1 0 -1.623994 -3.136552 0.035870 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0724031 0.7020624 0.4277157 Leave Link 202 at Thu Jul 16 12:38:28 2026, MaxMem= 13421772800 cpu: 0.5 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 929.9022155870 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1851 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.73D-10 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 119 GePol: Fraction of low-weight points (<1% of avg) = 6.43% GePol: Cavity surface area = 205.219 Ang**2 GePol: Cavity volume = 185.131 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0080524105 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 929.9102679975 Hartrees. Leave Link 301 at Thu Jul 16 12:38:28 2026, MaxMem= 13421772800 cpu: 1.7 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17770 LenP2D= 41035. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.85D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:38:30 2026, MaxMem= 13421772800 cpu: 42.9 elap: 1.9 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:38:30 2026, MaxMem= 13421772800 cpu: 2.6 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine_water.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000274 0.000407 -0.000185 Ang= 0.06 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -680.619572208981 Leave Link 401 at Thu Jul 16 12:38:33 2026, MaxMem= 13421772800 cpu: 60.0 elap: 2.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 10278603. Iteration 1 A*A^-1 deviation from unit magnitude is 6.22D-15 for 205. Iteration 1 A*A^-1 deviation from orthogonality is 2.06D-15 for 928 384. Iteration 1 A^-1*A deviation from unit magnitude is 6.44D-15 for 205. Iteration 1 A^-1*A deviation from orthogonality is 4.39D-15 for 700 641. E= -680.657591890241 DIIS: error= 2.20D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.657591890241 IErMin= 1 ErrMin= 2.20D-03 ErrMax= 2.20D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-03 BMatP= 1.66D-03 IDIUse=3 WtCom= 9.78D-01 WtEn= 2.20D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.738 Goal= None Shift= 0.000 GapD= 0.738 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.24D-04 MaxDP=6.33D-03 OVMax= 1.40D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.24D-04 CP: 1.00D+00 E= -680.659949745948 Delta-E= -0.002357855708 Rises=F Damp=F DIIS: error= 1.52D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.659949745948 IErMin= 2 ErrMin= 1.52D-04 ErrMax= 1.52D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 1.66D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.52D-03 Coeff-Com: -0.694D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.693D-01 0.107D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=6.10D-04 DE=-2.36D-03 OVMax= 1.68D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 7.46D-06 CP: 1.00D+00 1.07D+00 E= -680.659973426816 Delta-E= -0.000023680868 Rises=F Damp=F DIIS: error= 3.61D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -680.659973426816 IErMin= 3 ErrMin= 3.61D-05 ErrMax= 3.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-06 BMatP= 1.16D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.269D+00 0.751D+00 Coeff: -0.191D-01 0.269D+00 0.751D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.13D-06 MaxDP=2.23D-04 DE=-2.37D-05 OVMax= 3.78D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.07D-06 CP: 1.00D+00 1.08D+00 1.00D+00 E= -680.659973232231 Delta-E= 0.000000194585 Rises=F Damp=F DIIS: error= 4.51D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -680.659973426816 IErMin= 3 ErrMin= 3.61D-05 ErrMax= 4.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-02 0.246D-01 0.533D+00 0.446D+00 Coeff: -0.283D-02 0.246D-01 0.533D+00 0.446D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.80D-06 MaxDP=1.38D-04 DE= 1.95D-07 OVMax= 2.52D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 8.84D-07 CP: 1.00D+00 1.08D+00 1.09D+00 5.42D-01 E= -680.659974261898 Delta-E= -0.000001029667 Rises=F Damp=F DIIS: error= 5.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.659974261898 IErMin= 5 ErrMin= 5.68D-06 ErrMax= 5.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-08 BMatP= 1.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.432D-03-0.151D-01 0.175D+00 0.211D+00 0.629D+00 Coeff: 0.432D-03-0.151D-01 0.175D+00 0.211D+00 0.629D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.68D-07 MaxDP=1.57D-05 DE=-1.03D-06 OVMax= 5.23D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.38D-07 CP: 1.00D+00 1.08D+00 1.10D+00 6.03D-01 7.96D-01 E= -680.659974289025 Delta-E= -0.000000027127 Rises=F Damp=F DIIS: error= 2.60D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -680.659974289025 IErMin= 6 ErrMin= 2.60D-06 ErrMax= 2.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-09 BMatP= 3.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.429D-03-0.107D-01 0.726D-01 0.987D-01 0.379D+00 0.460D+00 Coeff: 0.429D-03-0.107D-01 0.726D-01 0.987D-01 0.379D+00 0.460D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.16D-07 MaxDP=6.48D-06 DE=-2.71D-08 OVMax= 1.47D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 8.20D-08 CP: 1.00D+00 1.08D+00 1.11D+00 5.95D-01 8.38D-01 CP: 7.40D-01 E= -680.659974293955 Delta-E= -0.000000004931 Rises=F Damp=F DIIS: error= 4.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -680.659974293955 IErMin= 7 ErrMin= 4.96D-07 ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-10 BMatP= 6.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.200D-03-0.477D-02 0.282D-01 0.397D-01 0.163D+00 0.236D+00 Coeff-Com: 0.538D+00 Coeff: 0.200D-03-0.477D-02 0.282D-01 0.397D-01 0.163D+00 0.236D+00 Coeff: 0.538D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.28D-08 MaxDP=2.07D-06 DE=-4.93D-09 OVMax= 4.21D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.10D-08 CP: 1.00D+00 1.08D+00 1.11D+00 6.01D-01 8.44D-01 CP: 7.77D-01 7.62D-01 E= -680.659974294095 Delta-E= -0.000000000139 Rises=F Damp=F DIIS: error= 2.25D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -680.659974294095 IErMin= 8 ErrMin= 2.25D-07 ErrMax= 2.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-11 BMatP= 2.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.245D-04-0.461D-03 0.823D-03 0.202D-02 0.131D-01 0.371D-01 Coeff-Com: 0.300D+00 0.647D+00 Coeff: 0.245D-04-0.461D-03 0.823D-03 0.202D-02 0.131D-01 0.371D-01 Coeff: 0.300D+00 0.647D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.69D-08 MaxDP=6.84D-07 DE=-1.39D-10 OVMax= 1.68D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 6.42D-09 CP: 1.00D+00 1.08D+00 1.11D+00 6.01D-01 8.51D-01 CP: 7.90D-01 8.73D-01 7.53D-01 E= -680.659974294112 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 4.85D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -680.659974294112 IErMin= 9 ErrMin= 4.85D-08 ErrMax= 4.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.36D-12 BMatP= 3.45D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-05 0.168D-03-0.199D-02-0.231D-02-0.713D-02-0.424D-03 Coeff-Com: 0.111D+00 0.342D+00 0.558D+00 Coeff: -0.425D-05 0.168D-03-0.199D-02-0.231D-02-0.713D-02-0.424D-03 Coeff: 0.111D+00 0.342D+00 0.558D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.83D-09 MaxDP=1.45D-07 DE=-1.73D-11 OVMax= 4.33D-07 Error on total polarization charges = 0.05030 SCF Done: E(RB3LYP) = -680.659974294 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0049 KE= 6.773531714521D+02 PE=-3.447899308561D+03 EE= 1.159975894818D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 5.05 (included in total energy above) Leave Link 502 at Thu Jul 16 12:39:44 2026, MaxMem= 13421772800 cpu: 1748.4 elap: 70.8 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17770 LenP2D= 41035. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 258 Leave Link 701 at Thu Jul 16 12:39:45 2026, MaxMem= 13421772800 cpu: 39.1 elap: 1.6 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:39:45 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:40:14 2026, MaxMem= 13421772800 cpu: 711.9 elap: 28.5 (Enter /opt/g16/l716.exe) Dipole = 2.27741388D+00 6.83693779D-01 1.43281950D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000281937 0.000271211 -0.000088523 2 6 0.000723262 -0.000224906 -0.000325054 3 7 -0.000037658 -0.000613692 0.000233976 4 6 -0.000116529 0.000660029 0.000504666 5 6 -0.000243073 -0.000445129 -0.000157972 6 6 0.000009064 0.000450569 -0.000064475 7 7 0.000063119 0.000248489 -0.000250539 8 6 -0.000166176 0.000082452 0.000350521 9 7 -0.000072494 0.000043672 -0.000045219 10 6 -0.000075530 0.000465248 -0.000074674 11 8 -0.000536611 0.000180012 0.000152374 12 8 0.000039424 -0.000526270 -0.000160284 13 6 0.000117683 -0.000336922 -0.000081919 14 6 -0.000230078 -0.000191748 0.000148485 15 1 0.000031204 -0.000125983 -0.000020398 16 1 0.000066137 -0.000029543 -0.000059921 17 1 0.000017895 -0.000042507 0.000023568 18 1 0.000032591 -0.000141317 0.000001311 19 1 0.000022770 0.000078524 0.000020424 20 1 -0.000003427 0.000064262 0.000021616 21 1 -0.000004851 0.000020646 0.000010460 22 1 -0.000010279 0.000030339 0.000007061 23 1 0.000010041 0.000001278 0.000006019 24 1 0.000081580 0.000081286 -0.000151502 ------------------------------------------------------------------- Cartesian Forces: Max 0.000723262 RMS 0.000235177 Leave Link 716 at Thu Jul 16 12:40:14 2026, MaxMem= 13421772800 cpu: 0.9 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000574791 RMS 0.000108787 Search for a local minimum. Step number 15 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10879D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.46D-05 DEPred=-2.19D-05 R= 6.68D-01 TightC=F SS= 1.41D+00 RLast= 2.56D-01 DXNew= 1.6885D+00 7.6778D-01 Trust test= 6.68D-01 RLast= 2.56D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 Eigenvalues --- 0.00069 0.00161 0.00648 0.00707 0.00940 Eigenvalues --- 0.01149 0.01304 0.01314 0.01597 0.01726 Eigenvalues --- 0.01850 0.01994 0.02586 0.04915 0.05325 Eigenvalues --- 0.07341 0.07383 0.07505 0.07582 0.07591 Eigenvalues --- 0.07753 0.15694 0.15908 0.15993 0.16000 Eigenvalues --- 0.16009 0.16019 0.16041 0.16120 0.16188 Eigenvalues --- 0.16678 0.24595 0.24746 0.24997 0.25012 Eigenvalues --- 0.25022 0.25032 0.25140 0.25612 0.30664 Eigenvalues --- 0.32412 0.33667 0.33691 0.33752 0.33799 Eigenvalues --- 0.33833 0.33865 0.33917 0.34051 0.34271 Eigenvalues --- 0.34405 0.34580 0.34889 0.36214 0.36827 Eigenvalues --- 0.37738 0.38434 0.40749 0.41772 0.43274 Eigenvalues --- 0.48328 0.49416 0.51878 0.52859 0.91047 Eigenvalues --- 0.94574 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.32657317D-05. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.46D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7563031141D-02 NUsed=10 OKEnD=T EnDIS=F InvSVX: RCond= 5.44D-07 Info= 0 Equed=N FErr= 1.34D-10 BErr= 6.56D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 7.42D-07 Info= 0 Equed=N FErr= 3.79D-11 BErr= 1.41D-16 RFO-DIIS uses 9 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 0.85027 0.00426 0.41588 -0.53170 -0.01367 RFO-DIIS coefs: -0.05294 0.28185 0.08383 -0.03777 0.00000 Iteration 1 RMS(Cart)= 0.02093287 RMS(Int)= 0.00047969 Iteration 2 RMS(Cart)= 0.00049480 RMS(Int)= 0.00002272 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00002272 ITry= 1 IFail=0 DXMaxC= 1.14D-01 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63410 0.00020 0.00067 0.00039 0.00107 2.63517 R2 2.66145 0.00016 0.00020 -0.00007 0.00014 2.66159 R3 2.77161 -0.00017 -0.00033 -0.00024 -0.00056 2.77105 R4 2.59589 0.00021 0.00070 0.00024 0.00095 2.59684 R5 2.32717 -0.00057 -0.00040 -0.00036 -0.00076 2.32640 R6 2.59100 0.00023 0.00056 -0.00003 0.00053 2.59153 R7 2.76643 -0.00024 -0.00046 -0.00045 -0.00091 2.76553 R8 2.68168 0.00015 0.00017 0.00024 0.00039 2.68207 R9 2.33280 -0.00053 -0.00027 -0.00037 -0.00063 2.33217 R10 2.60705 -0.00023 -0.00056 -0.00022 -0.00079 2.60626 R11 2.61939 -0.00008 -0.00054 0.00009 -0.00045 2.61895 R12 2.55692 0.00009 0.00023 -0.00000 0.00023 2.55716 R13 2.53652 0.00005 0.00041 -0.00011 0.00029 2.53681 R14 2.75538 -0.00022 -0.00048 -0.00028 -0.00075 2.75463 R15 2.51781 -0.00000 0.00021 -0.00011 0.00009 2.51791 R16 2.03719 -0.00002 -0.00005 -0.00004 -0.00009 2.03710 R17 2.05698 0.00009 -0.00036 0.00008 -0.00028 2.05671 R18 2.04882 0.00000 0.00016 0.00000 0.00016 2.04898 R19 2.05715 0.00007 0.00055 0.00004 0.00060 2.05774 R20 2.05630 0.00003 0.00006 -0.00001 0.00005 2.05635 R21 2.05605 0.00005 0.00030 -0.00004 0.00026 2.05631 R22 2.05417 0.00000 -0.00001 0.00002 0.00001 2.05418 R23 2.05731 -0.00002 -0.00082 -0.00001 -0.00083 2.05648 R24 2.05637 0.00001 0.00078 -0.00017 0.00061 2.05698 R25 2.04680 0.00005 0.00018 0.00016 0.00034 2.04714 A1 2.19751 -0.00006 -0.00053 0.00024 -0.00013 2.19738 A2 2.01517 -0.00004 0.00086 0.00044 0.00135 2.01653 A3 2.07050 0.00010 -0.00060 -0.00069 -0.00123 2.06928 A4 2.06129 -0.00001 -0.00013 -0.00031 -0.00036 2.06094 A5 2.10701 0.00007 0.00028 0.00036 0.00060 2.10760 A6 2.11489 -0.00007 -0.00015 -0.00004 -0.00024 2.11465 A7 2.08486 -0.00008 -0.00039 0.00007 -0.00025 2.08462 A8 2.06671 -0.00006 0.00097 -0.00008 0.00086 2.06757 A9 2.13156 0.00014 -0.00062 0.00004 -0.00061 2.13095 A10 1.95630 0.00002 0.00046 -0.00017 0.00032 1.95661 A11 2.12208 -0.00005 -0.00045 -0.00040 -0.00087 2.12121 A12 2.20481 0.00003 -0.00000 0.00057 0.00055 2.20536 A13 2.14728 0.00004 -0.00028 0.00008 -0.00018 2.14710 A14 2.30136 -0.00015 -0.00026 -0.00006 -0.00032 2.30104 A15 1.83453 0.00011 0.00052 -0.00001 0.00052 1.83505 A16 2.11911 0.00009 0.00045 0.00010 0.00058 2.11969 A17 2.21706 -0.00001 -0.00003 -0.00023 -0.00027 2.21679 A18 1.94701 -0.00007 -0.00043 0.00012 -0.00031 1.94670 A19 1.84750 0.00001 0.00012 -0.00014 -0.00002 1.84748 A20 2.23345 -0.00004 -0.00059 0.00024 -0.00035 2.23310 A21 2.20223 0.00003 0.00048 -0.00010 0.00038 2.20261 A22 1.98464 -0.00012 -0.00064 0.00019 -0.00044 1.98420 A23 2.12203 0.00019 0.00129 0.00003 0.00132 2.12335 A24 2.17651 -0.00007 -0.00066 -0.00022 -0.00088 2.17563 A25 1.81110 0.00007 0.00042 -0.00017 0.00025 1.81135 A26 1.92296 -0.00003 -0.00195 0.00014 -0.00181 1.92114 A27 1.88880 0.00004 -0.00006 0.00055 0.00050 1.88930 A28 1.92122 0.00018 0.00249 0.00020 0.00269 1.92391 A29 1.91159 -0.00001 0.00033 -0.00027 0.00006 1.91166 A30 1.90665 -0.00009 -0.00038 -0.00027 -0.00067 1.90598 A31 1.91253 -0.00009 -0.00043 -0.00035 -0.00077 1.91176 A32 1.92439 0.00006 0.00010 0.00013 0.00022 1.92461 A33 1.92397 0.00004 0.00045 0.00009 0.00054 1.92452 A34 1.88395 0.00002 0.00013 0.00017 0.00030 1.88424 A35 1.91023 -0.00007 -0.00046 -0.00023 -0.00069 1.90953 A36 1.91043 -0.00001 -0.00009 -0.00001 -0.00010 1.91033 A37 1.91064 -0.00003 -0.00013 -0.00014 -0.00026 1.91038 A38 1.92371 -0.00003 -0.00207 -0.00008 -0.00215 1.92156 A39 1.92094 0.00001 0.00168 0.00017 0.00185 1.92279 A40 1.88652 0.00016 0.00057 0.00081 0.00138 1.88790 A41 1.90411 -0.00000 0.00028 -0.00009 0.00018 1.90429 A42 1.91477 -0.00012 0.00004 -0.00091 -0.00087 1.91391 A43 1.91375 -0.00001 -0.00050 0.00010 -0.00039 1.91336 D1 -0.00301 0.00000 0.01208 -0.00014 0.01196 0.00895 D2 3.13737 0.00003 0.01265 -0.00045 0.01220 -3.13361 D3 -3.14093 0.00001 0.00266 0.00145 0.00414 -3.13679 D4 -0.00055 0.00005 0.00323 0.00114 0.00439 0.00384 D5 0.00578 -0.00003 -0.00886 -0.00058 -0.00944 -0.00366 D6 -3.13796 0.00007 -0.00745 -0.00020 -0.00766 3.13757 D7 -3.13958 -0.00005 0.00076 -0.00221 -0.00141 -3.14099 D8 -0.00014 0.00006 0.00216 -0.00183 0.00037 0.00023 D9 1.08057 -0.00003 -0.04569 -0.00271 -0.04841 1.03217 D10 -1.02042 -0.00001 -0.04577 -0.00265 -0.04844 -1.06886 D11 -3.11008 -0.00010 -0.04651 -0.00337 -0.04989 3.12322 D12 -2.05763 -0.00002 -0.05437 -0.00126 -0.05562 -2.11325 D13 2.12456 0.00000 -0.05445 -0.00120 -0.05565 2.06891 D14 0.03490 -0.00009 -0.05520 -0.00191 -0.05710 -0.02220 D15 0.00006 0.00001 -0.00937 0.00028 -0.00908 -0.00902 D16 -3.13103 -0.00006 -0.00677 -0.00246 -0.00923 -3.14027 D17 -3.14031 -0.00002 -0.00994 0.00059 -0.00933 3.13354 D18 0.01178 -0.00010 -0.00734 -0.00215 -0.00948 0.00230 D19 -0.00060 0.00001 0.00491 0.00034 0.00525 0.00465 D20 3.13812 0.00001 0.00686 0.00013 0.00699 -3.13808 D21 3.13009 0.00009 0.00223 0.00319 0.00541 3.13551 D22 -0.01438 0.00009 0.00418 0.00298 0.00715 -0.00723 D23 -1.05684 0.00004 0.03994 -0.00115 0.03879 -1.01806 D24 3.13673 0.00005 0.04071 -0.00124 0.03947 -3.10699 D25 1.04699 0.00003 0.03978 -0.00127 0.03852 1.08552 D26 2.09554 -0.00004 0.04261 -0.00397 0.03863 2.13418 D27 0.00593 -0.00003 0.04338 -0.00406 0.03932 0.04525 D28 -2.08380 -0.00005 0.04246 -0.00409 0.03837 -2.04544 D29 -0.00614 0.00006 0.00364 0.00121 0.00485 -0.00128 D30 -3.14022 0.00005 0.00012 -0.00063 -0.00053 -3.14074 D31 3.13773 -0.00006 0.00214 0.00081 0.00297 3.14070 D32 0.00365 -0.00006 -0.00138 -0.00103 -0.00241 0.00124 D33 0.00399 -0.00005 -0.00207 -0.00117 -0.00325 0.00074 D34 -3.13514 -0.00005 -0.00374 -0.00099 -0.00474 -3.13988 D35 3.13978 -0.00004 0.00065 0.00025 0.00091 3.14069 D36 0.00066 -0.00004 -0.00102 0.00043 -0.00059 0.00007 D37 3.13364 0.00009 0.00472 0.00120 0.00592 3.13956 D38 -0.00512 0.00004 0.00228 0.00093 0.00321 -0.00191 D39 -0.00143 0.00009 0.00165 -0.00041 0.00125 -0.00019 D40 -3.14018 0.00004 -0.00079 -0.00067 -0.00147 3.14154 D41 -3.13856 -0.00002 -0.00184 -0.00008 -0.00192 -3.14048 D42 0.00039 -0.00002 -0.00005 -0.00028 -0.00032 0.00007 D43 0.00183 -0.00011 -0.00184 0.00027 -0.00158 0.00025 D44 3.14103 -0.00002 -0.00020 0.00043 0.00022 3.14124 D45 3.14065 -0.00006 0.00055 0.00052 0.00107 -3.14147 D46 -0.00334 0.00003 0.00219 0.00069 0.00287 -0.00047 D47 1.06390 -0.00000 -0.00606 -0.00000 -0.00606 1.05784 D48 -1.04711 0.00002 -0.00584 0.00014 -0.00570 -1.05280 D49 -3.13320 0.00003 -0.00603 0.00015 -0.00587 -3.13907 D50 -2.07430 -0.00006 -0.00897 -0.00032 -0.00929 -2.08360 D51 2.09787 -0.00003 -0.00875 -0.00017 -0.00893 2.08895 D52 0.01177 -0.00003 -0.00894 -0.00016 -0.00910 0.00267 D53 -0.00140 0.00008 0.00120 -0.00000 0.00120 -0.00020 D54 -3.14050 -0.00001 -0.00049 -0.00017 -0.00067 -3.14117 Item Value Threshold Converged? Maximum Force 0.000575 0.000450 NO RMS Force 0.000109 0.000300 YES Maximum Displacement 0.114104 0.001800 NO RMS Displacement 0.020936 0.001200 NO Predicted change in Energy=-3.030237D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:40:14 2026, MaxMem= 13421772800 cpu: 11.3 elap: 0.5 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.536674 0.645432 -0.061884 2 6 0 1.677892 -0.739681 -0.139846 3 7 0 0.540764 -1.509673 -0.090334 4 6 0 0.322148 1.345365 0.075079 5 6 0 -0.795246 0.471630 0.124042 6 6 0 -0.680545 -0.900395 0.043320 7 7 0 -2.153944 0.714555 0.248965 8 6 0 -2.744777 -0.490773 0.234978 9 7 0 -1.889301 -1.504835 0.111759 10 6 0 0.679457 -2.964372 -0.169764 11 8 0 2.790973 -1.253773 -0.250825 12 8 0 0.290966 2.577359 0.140618 13 6 0 -2.826843 2.001819 0.371491 14 6 0 2.784605 1.412743 -0.126371 15 1 0 -3.814224 -0.597663 0.318095 16 1 0 1.182073 -3.241764 -1.094408 17 1 0 -0.312601 -3.401548 -0.151222 18 1 0 1.256311 -3.334413 0.676426 19 1 0 -2.631587 2.614398 -0.506429 20 1 0 -2.481462 2.524502 1.261202 21 1 0 -3.894687 1.815439 0.452677 22 1 0 3.303922 1.204311 -1.059715 23 1 0 3.431456 1.148039 0.708109 24 1 0 2.536578 2.465998 -0.074664 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.394474 0.000000 3 N 2.374262 1.374190 0.000000 4 C 1.408453 2.496328 2.868169 0.000000 5 C 2.345767 2.766464 2.399258 1.419288 0.000000 6 C 2.704941 2.370992 1.371378 2.459642 1.379175 7 N 3.704331 4.116910 3.510522 2.561092 1.385886 8 C 4.439585 4.445498 3.455252 3.578128 2.176970 9 N 4.048592 3.656998 2.438459 3.607699 2.259097 10 C 3.711758 2.438651 1.463454 4.331449 3.750625 11 O 2.283844 1.231079 2.270392 3.599559 3.997312 12 O 2.307626 3.606241 4.101166 1.234130 2.369435 13 C 4.589976 5.298106 4.887191 3.230316 2.555406 14 C 1.466376 2.420315 3.684648 2.471602 3.709950 15 H 5.506522 5.513005 4.468165 4.576460 3.208625 16 H 4.037591 2.723499 2.102281 4.811333 4.379921 17 H 4.450376 3.323812 2.076327 4.794508 3.912829 18 H 4.057446 2.752574 2.104663 4.809844 4.358896 19 H 4.631290 5.473193 5.219666 3.266979 2.891556 20 H 4.628917 5.469739 5.218722 3.264579 2.889765 21 H 5.579729 6.159006 5.569960 4.259724 3.394166 22 H 2.105037 2.696152 3.992549 3.193530 4.329120 23 H 2.106111 2.712472 4.007124 3.179224 4.320148 24 H 2.077122 3.319333 4.448536 2.486351 3.888192 6 7 8 9 10 6 C 0.000000 7 N 2.195737 0.000000 8 C 2.113191 1.342422 0.000000 9 N 1.353190 2.239320 1.332420 0.000000 10 C 2.480930 4.662404 4.243570 2.967832 0.000000 11 O 3.501833 5.345681 5.609162 4.701006 2.718680 12 O 3.612211 3.075608 4.317184 4.628034 5.563996 13 C 3.624519 1.457688 2.497676 3.639102 6.103291 14 C 4.169732 5.001761 5.859011 5.514922 4.857229 15 H 3.160236 2.117363 1.077985 2.137958 5.102205 16 H 3.200903 5.346600 4.975477 3.728954 1.088364 17 H 2.535547 4.526920 3.812774 2.480457 1.084272 18 H 3.174378 5.310999 4.928475 3.682537 1.088911 19 H 4.057408 2.099563 3.194462 4.230984 6.496079 20 H 4.056656 2.099476 3.195990 4.231717 6.493598 21 H 4.227770 2.069693 2.586175 3.893843 6.645060 22 H 4.639230 5.633898 6.413759 5.973390 5.005772 23 H 4.641830 5.620981 6.407450 5.975268 5.025544 24 H 4.657940 5.017299 6.060618 5.949006 5.739936 11 12 13 14 15 11 O 0.000000 12 O 4.591387 0.000000 13 C 6.522730 3.178881 0.000000 14 C 2.669427 2.765113 5.664206 0.000000 15 H 6.662040 5.192769 2.781201 6.912585 0.000000 16 H 2.693009 6.015111 6.761319 5.016936 5.826613 17 H 3.775583 6.016377 5.982560 5.724570 4.510366 18 H 2.746643 6.013986 6.726106 5.051303 5.773087 19 H 6.665751 2.993553 1.088173 5.560895 3.520768 20 H 6.660342 2.990795 1.088150 5.558131 3.523297 21 H 7.390063 4.265864 1.087023 6.716428 2.418191 22 H 2.638105 3.521927 6.345917 1.088240 7.470842 23 H 2.664297 3.496810 6.325233 1.088505 7.463208 24 H 3.732619 2.258655 5.401926 1.083299 7.062079 16 17 18 19 20 16 H 0.000000 17 H 1.774593 0.000000 18 H 1.774810 1.775103 0.000000 19 H 7.013157 6.457204 7.204391 0.000000 20 H 7.226355 6.466604 6.974223 1.776270 0.000000 21 H 7.330912 6.357122 7.287237 1.775849 1.775863 22 H 4.926564 5.926089 5.273226 6.125745 6.371831 23 H 5.251587 5.954424 4.982433 6.354983 6.096160 24 H 5.954252 6.523173 5.987319 5.188292 5.193138 21 22 23 24 21 H 0.000000 22 H 7.381110 0.000000 23 H 7.360914 1.773312 0.000000 24 H 6.485560 1.775105 1.774981 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.50D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.256837 -1.093509 -0.002552 2 6 0 -1.838117 0.174032 0.000848 3 7 0 -1.005752 1.267439 -0.004409 4 6 0 0.124479 -1.368649 -0.000787 5 6 0 0.905164 -0.183361 0.000226 6 6 0 0.352806 1.080372 -0.001950 7 7 0 2.275938 0.020743 0.001107 8 6 0 2.448462 1.352031 -0.000787 9 7 0 1.307196 2.039674 -0.002533 10 6 0 -1.606931 2.601700 0.000810 11 8 0 -3.062162 0.305294 0.007322 12 8 0 0.552066 -2.526339 0.000136 13 6 0 3.331834 -0.984210 0.003422 14 6 0 -2.195987 -2.219676 -0.002991 15 1 0 3.431131 1.795215 -0.000291 16 1 0 -2.255956 2.722375 -0.864487 17 1 0 -0.808418 3.334059 -0.040075 18 1 0 -2.189626 2.748633 0.908888 19 1 0 3.260341 -1.608261 -0.885155 20 1 0 3.255655 -1.608934 0.891109 21 1 0 4.287515 -0.466247 0.006112 22 1 0 -2.839640 -2.169468 -0.879038 23 1 0 -2.812295 -2.194716 0.893884 24 1 0 -1.622004 -3.138160 -0.024637 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0719980 0.7022779 0.4277300 Leave Link 202 at Thu Jul 16 12:40:14 2026, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 929.9016948216 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1848 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.73D-10 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 113 GePol: Fraction of low-weight points (<1% of avg) = 6.11% GePol: Cavity surface area = 205.157 Ang**2 GePol: Cavity volume = 185.098 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0080535775 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 929.9097483990 Hartrees. Leave Link 301 at Thu Jul 16 12:40:15 2026, MaxMem= 13421772800 cpu: 1.6 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17771 LenP2D= 41035. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.83D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:40:15 2026, MaxMem= 13421772800 cpu: 13.2 elap: 0.5 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:40:15 2026, MaxMem= 13421772800 cpu: 2.2 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine_water.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000060 -0.000300 0.000066 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -680.619646150019 Leave Link 401 at Thu Jul 16 12:40:17 2026, MaxMem= 13421772800 cpu: 50.8 elap: 2.1 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 10245312. Iteration 1 A*A^-1 deviation from unit magnitude is 5.11D-15 for 1843. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 782 414. Iteration 1 A^-1*A deviation from unit magnitude is 5.55D-15 for 1843. Iteration 1 A^-1*A deviation from orthogonality is 9.21D-15 for 685 639. E= -680.658993373594 DIIS: error= 1.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.658993373594 IErMin= 1 ErrMin= 1.55D-03 ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.84D-04 BMatP= 6.84D-04 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.738 Goal= None Shift= 0.000 GapD= 0.738 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=8.11D-05 MaxDP=4.27D-03 OVMax= 9.25D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 8.11D-05 CP: 1.00D+00 E= -680.659970226182 Delta-E= -0.000976852588 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.659970226182 IErMin= 2 ErrMin= 1.02D-04 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-06 BMatP= 6.84D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.02D-03 Coeff-Com: -0.693D-01 0.107D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.692D-01 0.107D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=7.48D-06 MaxDP=4.12D-04 DE=-9.77D-04 OVMax= 1.11D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 4.62D-06 CP: 1.00D+00 1.07D+00 E= -680.659979839314 Delta-E= -0.000009613132 Rises=F Damp=F DIIS: error= 2.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -680.659979839314 IErMin= 3 ErrMin= 2.36D-05 ErrMax= 2.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-07 BMatP= 4.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.235D-01 0.333D+00 0.690D+00 Coeff: -0.235D-01 0.333D+00 0.690D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.07D-06 MaxDP=1.32D-04 DE=-9.61D-06 OVMax= 3.32D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 1.08D+00 9.80D-01 E= -680.659979809358 Delta-E= 0.000000029956 Rises=F Damp=F DIIS: error= 2.71D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -680.659979839314 IErMin= 3 ErrMin= 2.36D-05 ErrMax= 2.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.36D-07 BMatP= 6.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-02 0.912D-02 0.514D+00 0.479D+00 Coeff: -0.195D-02 0.912D-02 0.514D+00 0.479D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.23D-06 MaxDP=7.87D-05 DE= 3.00D-08 OVMax= 1.75D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 5.78D-07 CP: 1.00D+00 1.08D+00 1.08D+00 5.27D-01 E= -680.659980361072 Delta-E= -0.000000551714 Rises=F Damp=F DIIS: error= 2.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.659980361072 IErMin= 5 ErrMin= 2.98D-06 ErrMax= 2.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-08 BMatP= 6.56D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.413D-03-0.156D-01 0.193D+00 0.218D+00 0.604D+00 Coeff: 0.413D-03-0.156D-01 0.193D+00 0.218D+00 0.604D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.91D-07 MaxDP=1.34D-05 DE=-5.52D-07 OVMax= 4.91D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.07D-07 CP: 1.00D+00 1.08D+00 1.09D+00 5.87D-01 7.37D-01 E= -680.659980368911 Delta-E= -0.000000007839 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -680.659980368911 IErMin= 6 ErrMin= 1.76D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.15D-09 BMatP= 1.28D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.445D-03-0.111D-01 0.781D-01 0.975D-01 0.382D+00 0.453D+00 Coeff: 0.445D-03-0.111D-01 0.781D-01 0.975D-01 0.382D+00 0.453D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=6.03D-06 DE=-7.84D-09 OVMax= 1.79D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.48D-08 CP: 1.00D+00 1.08D+00 1.10D+00 5.81D-01 8.21D-01 CP: 6.23D-01 E= -680.659980371418 Delta-E= -0.000000002508 Rises=F Damp=F DIIS: error= 3.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -680.659980371418 IErMin= 7 ErrMin= 3.27D-07 ErrMax= 3.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.91D-11 BMatP= 3.15D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.207D-03-0.491D-02 0.307D-01 0.397D-01 0.163D+00 0.231D+00 Coeff-Com: 0.540D+00 Coeff: 0.207D-03-0.491D-02 0.307D-01 0.397D-01 0.163D+00 0.231D+00 Coeff: 0.540D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.52D-08 MaxDP=1.09D-06 DE=-2.51D-09 OVMax= 2.37D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.85D-08 CP: 1.00D+00 1.08D+00 1.10D+00 5.82D-01 8.25D-01 CP: 6.81D-01 8.15D-01 E= -680.659980371451 Delta-E= -0.000000000033 Rises=F Damp=F DIIS: error= 1.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -680.659980371451 IErMin= 8 ErrMin= 1.17D-07 ErrMax= 1.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-11 BMatP= 8.91D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.170D-04-0.282D-03-0.162D-03 0.749D-03 0.517D-02 0.303D-01 Coeff-Com: 0.299D+00 0.665D+00 Coeff: 0.170D-04-0.282D-03-0.162D-03 0.749D-03 0.517D-02 0.303D-01 Coeff: 0.299D+00 0.665D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.06D-08 MaxDP=4.60D-07 DE=-3.25D-11 OVMax= 9.91D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 3.87D-09 CP: 1.00D+00 1.08D+00 1.10D+00 5.84D-01 8.30D-01 CP: 6.90D-01 9.18D-01 7.32D-01 E= -680.659980371462 Delta-E= -0.000000000011 Rises=F Damp=F DIIS: error= 3.63D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -680.659980371462 IErMin= 9 ErrMin= 3.63D-08 ErrMax= 3.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-12 BMatP= 1.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-05 0.135D-03-0.189D-02-0.194D-02-0.684D-02 0.314D-02 Coeff-Com: 0.133D+00 0.367D+00 0.507D+00 Coeff: -0.278D-05 0.135D-03-0.189D-02-0.194D-02-0.684D-02 0.314D-02 Coeff: 0.133D+00 0.367D+00 0.507D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.36D-09 MaxDP=1.31D-07 DE=-1.07D-11 OVMax= 4.17D-07 Error on total polarization charges = 0.05031 SCF Done: E(RB3LYP) = -680.659980371 A.U. after 9 cycles NFock= 9 Conv=0.24D-08 -V/T= 2.0049 KE= 6.773538518621D+02 PE=-3.447899458483D+03 EE= 1.159975877851D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 5.05 (included in total energy above) Leave Link 502 at Thu Jul 16 12:41:28 2026, MaxMem= 13421772800 cpu: 1743.2 elap: 70.5 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17771 LenP2D= 41035. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 257 Leave Link 701 at Thu Jul 16 12:41:30 2026, MaxMem= 13421772800 cpu: 51.4 elap: 2.2 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:41:30 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:42:05 2026, MaxMem= 13421772800 cpu: 860.3 elap: 34.5 (Enter /opt/g16/l716.exe) Dipole = 2.27722216D+00 6.79242578D-01-5.92569436D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000013893 0.000001123 -0.000060802 2 6 0.000174667 -0.000020586 -0.000022127 3 7 -0.000127668 -0.000036155 0.000051914 4 6 -0.000074496 0.000320731 0.000089483 5 6 0.000070674 -0.000076424 -0.000059735 6 6 0.000010323 0.000058300 -0.000097004 7 7 -0.000076737 0.000049169 -0.000012352 8 6 0.000052808 0.000003796 0.000046947 9 7 -0.000059227 0.000030553 0.000034797 10 6 0.000080807 0.000146675 -0.000019778 11 8 -0.000143284 0.000174261 0.000042799 12 8 -0.000179942 -0.000150257 -0.000013246 13 6 -0.000001556 -0.000055807 -0.000019400 14 6 0.000044862 -0.000251275 0.000023806 15 1 -0.000003475 0.000005717 -0.000004719 16 1 0.000025091 -0.000015496 -0.000037604 17 1 0.000059159 0.000018607 0.000030784 18 1 0.000022259 -0.000059455 0.000010152 19 1 0.000005510 0.000014167 0.000009151 20 1 -0.000001708 0.000006855 -0.000003208 21 1 -0.000001327 0.000004829 0.000003505 22 1 0.000043165 -0.000012625 -0.000034811 23 1 0.000101813 -0.000026371 0.000020281 24 1 -0.000007826 -0.000130331 0.000021166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000320731 RMS 0.000080612 Leave Link 716 at Thu Jul 16 12:42:05 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000579970 RMS 0.000102562 Search for a local minimum. Step number 16 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10256D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 14 15 16 DE= -6.08D-06 DEPred=-3.03D-06 R= 2.01D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 1.6885D+00 4.9476D-01 Trust test= 2.01D+00 RLast= 1.65D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 Eigenvalues --- 0.00071 0.00174 0.00606 0.00654 0.00925 Eigenvalues --- 0.01131 0.01291 0.01309 0.01570 0.01726 Eigenvalues --- 0.01859 0.01994 0.02589 0.04895 0.05110 Eigenvalues --- 0.07344 0.07383 0.07482 0.07551 0.07582 Eigenvalues --- 0.07739 0.15188 0.15854 0.15995 0.16001 Eigenvalues --- 0.16012 0.16025 0.16058 0.16130 0.16251 Eigenvalues --- 0.16623 0.24153 0.24737 0.24998 0.25006 Eigenvalues --- 0.25028 0.25086 0.25107 0.25981 0.30719 Eigenvalues --- 0.31808 0.33105 0.33677 0.33760 0.33766 Eigenvalues --- 0.33810 0.33838 0.33909 0.33951 0.34124 Eigenvalues --- 0.34352 0.34513 0.34924 0.36352 0.36795 Eigenvalues --- 0.37675 0.38549 0.40748 0.42042 0.43435 Eigenvalues --- 0.47998 0.49069 0.51462 0.52607 0.88015 Eigenvalues --- 0.94519 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-7.57048315D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -6.08D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.6935635436D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 6.14D-07 Info= 0 Equed=N FErr= 1.67D-11 BErr= 1.14D-16 DidBck=F Rises=F RFO-DIIS coefs: 1.30448 0.16885 -0.54739 0.13193 -0.07992 RFO-DIIS coefs: 0.05180 0.00595 0.01211 -0.08534 0.03754 Iteration 1 RMS(Cart)= 0.01247187 RMS(Int)= 0.00016398 Iteration 2 RMS(Cart)= 0.00016969 RMS(Int)= 0.00000821 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000821 ITry= 1 IFail=0 DXMaxC= 6.45D-02 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63517 -0.00029 -0.00042 0.00001 -0.00042 2.63475 R2 2.66159 0.00029 0.00054 -0.00007 0.00046 2.66204 R3 2.77105 -0.00007 -0.00024 -0.00006 -0.00030 2.77075 R4 2.59684 -0.00014 -0.00022 -0.00003 -0.00025 2.59660 R5 2.32640 -0.00021 -0.00017 -0.00003 -0.00020 2.32620 R6 2.59153 0.00003 0.00011 -0.00005 0.00006 2.59159 R7 2.76553 -0.00007 -0.00032 -0.00000 -0.00033 2.76520 R8 2.68207 0.00004 0.00023 -0.00002 0.00021 2.68227 R9 2.33217 -0.00015 -0.00017 -0.00012 -0.00029 2.33188 R10 2.60626 0.00001 -0.00006 0.00009 0.00003 2.60629 R11 2.61895 0.00006 0.00001 0.00017 0.00017 2.61911 R12 2.55716 0.00003 0.00003 0.00003 0.00006 2.55722 R13 2.53681 -0.00003 0.00001 -0.00006 -0.00005 2.53676 R14 2.75463 -0.00003 -0.00029 0.00012 -0.00017 2.75446 R15 2.51791 -0.00003 0.00001 -0.00007 -0.00006 2.51785 R16 2.03710 0.00000 -0.00002 0.00003 0.00001 2.03710 R17 2.05671 0.00005 0.00048 0.00003 0.00051 2.05722 R18 2.04898 -0.00006 -0.00013 -0.00003 -0.00016 2.04882 R19 2.05774 0.00004 -0.00015 -0.00001 -0.00016 2.05758 R20 2.05635 0.00000 0.00001 -0.00002 -0.00001 2.05634 R21 2.05631 -0.00000 0.00005 -0.00001 0.00004 2.05634 R22 2.05418 0.00000 0.00004 -0.00001 0.00002 2.05420 R23 2.05648 0.00006 0.00057 0.00003 0.00060 2.05708 R24 2.05698 0.00008 -0.00028 0.00008 -0.00020 2.05678 R25 2.04714 -0.00012 -0.00020 -0.00003 -0.00023 2.04691 A1 2.19738 0.00003 -0.00008 0.00015 0.00004 2.19741 A2 2.01653 -0.00058 -0.00189 -0.00016 -0.00204 2.01448 A3 2.06928 0.00055 0.00201 0.00001 0.00201 2.07129 A4 2.06094 0.00010 0.00051 -0.00005 0.00045 2.06139 A5 2.10760 -0.00017 -0.00054 0.00009 -0.00044 2.10716 A6 2.11465 0.00006 0.00002 -0.00004 -0.00001 2.11463 A7 2.08462 -0.00001 -0.00017 0.00002 -0.00019 2.08442 A8 2.06757 -0.00025 -0.00086 -0.00035 -0.00124 2.06633 A9 2.13095 0.00027 0.00118 0.00033 0.00148 2.13243 A10 1.95661 -0.00015 -0.00036 -0.00016 -0.00053 1.95608 A11 2.12121 0.00029 0.00088 -0.00009 0.00080 2.12201 A12 2.20536 -0.00014 -0.00053 0.00025 -0.00027 2.20509 A13 2.14710 0.00006 0.00033 0.00011 0.00044 2.14754 A14 2.30104 -0.00005 -0.00044 0.00000 -0.00043 2.30060 A15 1.83505 -0.00001 0.00010 -0.00011 -0.00001 1.83504 A16 2.11969 -0.00003 -0.00012 -0.00007 -0.00018 2.11952 A17 2.21679 0.00005 0.00022 -0.00000 0.00022 2.21701 A18 1.94670 -0.00002 -0.00011 0.00007 -0.00004 1.94666 A19 1.84748 -0.00001 -0.00003 -0.00000 -0.00003 1.84745 A20 2.23310 0.00003 -0.00006 0.00018 0.00012 2.23322 A21 2.20261 -0.00002 0.00008 -0.00017 -0.00009 2.20251 A22 1.98420 0.00002 -0.00006 0.00010 0.00004 1.98424 A23 2.12335 -0.00002 0.00032 -0.00026 0.00007 2.12342 A24 2.17563 -0.00001 -0.00027 0.00016 -0.00011 2.17552 A25 1.81135 0.00001 0.00009 -0.00005 0.00004 1.81139 A26 1.92114 -0.00000 0.00093 0.00007 0.00100 1.92214 A27 1.88930 -0.00000 -0.00010 0.00006 -0.00005 1.88925 A28 1.92391 0.00007 -0.00040 -0.00003 -0.00043 1.92348 A29 1.91166 0.00001 0.00010 -0.00004 0.00006 1.91172 A30 1.90598 -0.00003 -0.00046 0.00012 -0.00033 1.90565 A31 1.91176 -0.00004 -0.00007 -0.00017 -0.00024 1.91152 A32 1.92461 0.00001 0.00015 -0.00005 0.00010 1.92471 A33 1.92452 0.00000 0.00013 -0.00002 0.00011 1.92462 A34 1.88424 0.00000 0.00015 -0.00004 0.00010 1.88435 A35 1.90953 -0.00001 -0.00011 -0.00008 -0.00019 1.90935 A36 1.91033 -0.00000 -0.00015 0.00013 -0.00002 1.91031 A37 1.91038 -0.00001 -0.00017 0.00007 -0.00010 1.91028 A38 1.92156 0.00001 0.00118 0.00021 0.00139 1.92295 A39 1.92279 0.00008 -0.00094 0.00033 -0.00061 1.92218 A40 1.88790 -0.00007 -0.00015 -0.00046 -0.00061 1.88728 A41 1.90429 -0.00005 -0.00026 -0.00007 -0.00034 1.90396 A42 1.91391 0.00002 -0.00042 0.00009 -0.00033 1.91357 A43 1.91336 0.00001 0.00060 -0.00010 0.00050 1.91386 D1 0.00895 -0.00001 -0.00876 -0.00035 -0.00911 -0.00016 D2 -3.13361 0.00001 -0.00789 -0.00043 -0.00831 3.14126 D3 -3.13679 -0.00002 -0.00342 -0.00092 -0.00437 -3.14116 D4 0.00384 0.00000 -0.00255 -0.00100 -0.00356 0.00027 D5 -0.00366 0.00000 0.00631 -0.00031 0.00600 0.00234 D6 3.13757 0.00001 0.00661 -0.00029 0.00632 -3.13930 D7 -3.14099 0.00001 0.00086 0.00028 0.00112 -3.13987 D8 0.00023 0.00002 0.00116 0.00030 0.00144 0.00168 D9 1.03217 0.00002 0.02851 -0.00013 0.02838 1.06054 D10 -1.06886 0.00003 0.02868 -0.00039 0.02829 -1.04056 D11 3.12322 0.00002 0.02859 -0.00018 0.02842 -3.13155 D12 -2.11325 0.00001 0.03341 -0.00066 0.03275 -2.08050 D13 2.06891 0.00002 0.03359 -0.00092 0.03267 2.10158 D14 -0.02220 0.00001 0.03350 -0.00070 0.03279 0.01060 D15 -0.00902 0.00001 0.00640 0.00082 0.00722 -0.00180 D16 -3.14027 0.00000 -0.00200 0.00073 -0.00125 -3.14151 D17 3.13354 -0.00001 0.00553 0.00090 0.00641 3.13996 D18 0.00230 -0.00002 -0.00287 0.00081 -0.00205 0.00025 D19 0.00465 -0.00000 -0.00264 -0.00063 -0.00327 0.00139 D20 -3.13808 0.00002 -0.00316 0.00040 -0.00276 -3.14084 D21 3.13551 -0.00000 0.00604 -0.00054 0.00551 3.14102 D22 -0.00723 0.00002 0.00552 0.00049 0.00602 -0.00120 D23 -1.01806 -0.00001 -0.02045 -0.00063 -0.02108 -1.03913 D24 -3.10699 -0.00001 -0.02105 -0.00066 -0.02171 -3.12869 D25 1.08552 -0.00001 -0.02067 -0.00046 -0.02113 1.06439 D26 2.13418 -0.00001 -0.02906 -0.00072 -0.02978 2.10440 D27 0.04525 -0.00002 -0.02967 -0.00074 -0.03041 0.01484 D28 -2.04544 -0.00001 -0.02929 -0.00054 -0.02983 -2.07526 D29 -0.00128 0.00001 -0.00199 0.00052 -0.00147 -0.00276 D30 -3.14074 -0.00001 -0.00011 -0.00092 -0.00103 3.14141 D31 3.14070 -0.00000 -0.00231 0.00050 -0.00182 3.13888 D32 0.00124 -0.00002 -0.00043 -0.00094 -0.00137 -0.00013 D33 0.00074 -0.00001 0.00042 -0.00008 0.00034 0.00108 D34 -3.13988 -0.00003 0.00087 -0.00097 -0.00010 -3.13997 D35 3.14069 0.00001 -0.00103 0.00103 -0.00000 3.14068 D36 0.00007 -0.00002 -0.00058 0.00014 -0.00044 -0.00037 D37 3.13956 0.00003 -0.00083 0.00112 0.00028 3.13984 D38 -0.00191 0.00002 -0.00256 0.00124 -0.00132 -0.00322 D39 -0.00019 0.00002 0.00080 -0.00014 0.00067 0.00048 D40 3.14154 0.00001 -0.00092 -0.00001 -0.00093 3.14061 D41 -3.14048 -0.00002 0.00059 -0.00103 -0.00044 -3.14092 D42 0.00007 0.00001 0.00011 -0.00009 0.00003 0.00010 D43 0.00025 -0.00001 -0.00081 0.00009 -0.00072 -0.00047 D44 3.14124 -0.00001 -0.00042 -0.00001 -0.00042 3.14082 D45 -3.14147 -0.00000 0.00088 -0.00003 0.00085 -3.14062 D46 -0.00047 0.00000 0.00127 -0.00013 0.00114 0.00067 D47 1.05784 -0.00000 -0.00052 -0.00027 -0.00079 1.05705 D48 -1.05280 0.00001 -0.00057 -0.00013 -0.00069 -1.05349 D49 -3.13907 0.00001 -0.00052 -0.00017 -0.00069 -3.13977 D50 -2.08360 -0.00001 -0.00257 -0.00012 -0.00270 -2.08629 D51 2.08895 -0.00001 -0.00262 0.00003 -0.00260 2.08635 D52 0.00267 -0.00000 -0.00258 -0.00002 -0.00260 0.00007 D53 -0.00020 0.00000 0.00044 -0.00001 0.00044 0.00024 D54 -3.14117 -0.00000 0.00004 0.00010 0.00013 -3.14104 Item Value Threshold Converged? Maximum Force 0.000580 0.000450 NO RMS Force 0.000103 0.000300 YES Maximum Displacement 0.064503 0.001800 NO RMS Displacement 0.012473 0.001200 NO Predicted change in Energy=-3.458054D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:42:05 2026, MaxMem= 13421772800 cpu: 3.8 elap: 0.2 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.536149 0.645837 -0.058910 2 6 0 1.677062 -0.738979 -0.138662 3 7 0 0.540643 -1.509504 -0.084958 4 6 0 0.321134 1.346267 0.073580 5 6 0 -0.795915 0.471968 0.123491 6 6 0 -0.681010 -0.900238 0.045917 7 7 0 -2.154871 0.715056 0.246278 8 6 0 -2.745462 -0.490392 0.235092 9 7 0 -1.889808 -1.504616 0.114810 10 6 0 0.681364 -2.963632 -0.168013 11 8 0 2.789875 -1.252433 -0.254032 12 8 0 0.288756 2.578308 0.134618 13 6 0 -2.828056 2.002307 0.366248 14 6 0 2.785652 1.410344 -0.122622 15 1 0 -3.814944 -0.597329 0.317751 16 1 0 1.160722 -3.240727 -1.105326 17 1 0 -0.308531 -3.403587 -0.123173 18 1 0 1.281024 -3.331529 0.663013 19 1 0 -2.631096 2.614178 -0.511780 20 1 0 -2.484527 2.525960 1.256128 21 1 0 -3.896076 1.816038 0.445520 22 1 0 3.291540 1.224790 -1.068460 23 1 0 3.443304 1.122121 0.695322 24 1 0 2.541672 2.462489 -0.040531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.394250 0.000000 3 N 2.374280 1.374060 0.000000 4 C 1.408693 2.496366 2.868580 0.000000 5 C 2.345639 2.765996 2.399181 1.419397 0.000000 6 C 2.705019 2.370776 1.371412 2.460049 1.379192 7 N 3.704262 4.116565 3.510582 2.561025 1.385976 8 C 4.439554 4.445246 3.455360 3.578186 2.176999 9 N 4.048679 3.656913 2.438652 3.607977 2.259106 10 C 3.710907 2.437490 1.463280 4.331670 3.751090 11 O 2.283272 1.230974 2.270179 3.599341 3.996745 12 O 2.308221 3.606449 4.101447 1.233977 2.369241 13 C 4.589886 5.297705 4.887182 3.230084 2.555478 14 C 1.466216 2.418433 3.683340 2.473146 3.710626 15 H 5.506499 5.512759 4.468263 4.576497 3.208687 16 H 4.042439 2.731261 2.103041 4.809911 4.372931 17 H 4.450259 3.323094 2.076080 4.795446 3.913861 18 H 4.050395 2.742415 2.104138 4.811507 4.367075 19 H 4.630916 5.472030 5.219853 3.265870 2.891457 20 H 4.629256 5.470292 5.218729 3.265245 2.890183 21 H 5.579685 6.158673 5.570019 4.259563 3.394293 22 H 2.106128 2.706926 4.001384 3.184702 4.323746 23 H 2.105458 2.697931 3.994963 3.191356 4.326739 24 H 2.076448 3.317616 4.447788 2.487923 3.889545 6 7 8 9 10 6 C 0.000000 7 N 2.195811 0.000000 8 C 2.113226 1.342396 0.000000 9 N 1.353223 2.239305 1.332390 0.000000 10 C 2.481819 4.663541 4.245297 2.969788 0.000000 11 O 3.501578 5.345263 5.608913 4.700965 2.716877 12 O 3.612284 3.074977 4.316653 4.627829 5.564066 13 C 3.624526 1.457596 2.497513 3.638961 6.104262 14 C 4.169525 5.002827 5.859520 5.514824 4.854045 15 H 3.160252 2.117382 1.077989 2.137873 5.104130 16 H 3.192997 5.335561 4.961788 3.715985 1.088633 17 H 2.536550 4.528651 3.814930 2.482572 1.084188 18 H 3.184581 5.324837 4.946490 3.700312 1.088827 19 H 4.057706 2.099549 3.195192 4.231617 6.496347 20 H 4.056614 2.099486 3.195149 4.231056 6.495126 21 H 4.227823 2.069699 2.586080 3.893741 6.646399 22 H 4.640984 5.625990 6.409875 5.974625 5.016642 23 H 4.639141 5.630888 6.411929 5.973175 5.006699 24 H 4.658442 5.019292 6.062117 5.949795 5.737576 11 12 13 14 15 11 O 0.000000 12 O 4.591429 0.000000 13 C 6.522211 3.178041 0.000000 14 C 2.666021 2.768538 5.665963 0.000000 15 H 6.661811 5.192164 2.781081 6.913215 0.000000 16 H 2.707795 6.013232 6.750207 5.023800 5.811192 17 H 3.774216 6.017165 5.984248 5.722578 4.512696 18 H 2.727681 6.015810 6.739615 5.036515 5.793439 19 H 6.663636 2.990761 1.088169 5.562537 3.521846 20 H 6.661542 2.991926 1.088169 5.560605 3.522144 21 H 7.389643 4.265036 1.087036 6.718099 2.418108 22 H 2.655483 3.506583 6.333434 1.088560 7.466178 23 H 2.639460 3.519381 6.341370 1.088399 7.468683 24 H 3.729320 2.262680 5.404740 1.083178 7.063811 16 17 18 19 20 16 H 0.000000 17 H 1.774783 0.000000 18 H 1.774750 1.774814 0.000000 19 H 7.000721 6.462106 7.213615 0.000000 20 H 7.219348 6.465056 6.988657 1.776165 0.000000 21 H 7.317595 6.359117 7.303910 1.775845 1.775823 22 H 4.947988 5.939356 5.272590 6.108839 6.360794 23 H 5.242800 5.935338 4.950909 6.370374 6.117552 24 H 5.963848 6.522372 5.971168 5.196404 5.191148 21 22 23 24 21 H 0.000000 22 H 7.369093 0.000000 23 H 7.376342 1.773274 0.000000 24 H 6.488354 1.775061 1.775107 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.72D-03 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.256210 -1.093919 0.000383 2 6 0 -1.837551 0.173352 0.000368 3 7 0 -1.005866 1.267126 -0.000942 4 6 0 0.125368 -1.368981 -0.001020 5 6 0 0.905379 -0.183119 0.000560 6 6 0 0.352792 1.080533 -0.000024 7 7 0 2.276204 0.021253 0.000198 8 6 0 2.448437 1.352555 0.000069 9 7 0 1.307078 2.039986 -0.000256 10 6 0 -1.609404 2.600141 -0.000863 11 8 0 -3.061579 0.303926 0.001324 12 8 0 0.553928 -2.526146 -0.003304 13 6 0 3.332343 -0.983313 0.001684 14 6 0 -2.197421 -2.218156 0.001236 15 1 0 3.430985 1.796017 0.000497 16 1 0 -2.236905 2.727360 -0.881306 17 1 0 -0.811499 3.334037 -0.015272 18 1 0 -2.215096 2.738702 0.893274 19 1 0 3.259851 -1.608046 -0.886327 20 1 0 3.257661 -1.607589 0.889837 21 1 0 4.287934 -0.465151 0.002750 22 1 0 -2.821590 -2.185954 -0.890021 23 1 0 -2.833665 -2.173402 0.883168 24 1 0 -1.624573 -3.137402 0.011498 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0725433 0.7020515 0.4277314 Leave Link 202 at Thu Jul 16 12:42:05 2026, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 929.9205577102 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1845 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.13D-10 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 119 GePol: Fraction of low-weight points (<1% of avg) = 6.45% GePol: Cavity surface area = 205.180 Ang**2 GePol: Cavity volume = 185.119 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0080484637 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 929.9286061738 Hartrees. Leave Link 301 at Thu Jul 16 12:42:05 2026, MaxMem= 13421772800 cpu: 1.9 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17770 LenP2D= 41035. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.84D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:42:06 2026, MaxMem= 13421772800 cpu: 28.8 elap: 1.2 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:42:07 2026, MaxMem= 13421772800 cpu: 2.5 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine_water.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000080 0.000180 -0.000136 Ang= 0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 9.52D-02 ExpMax= 2.70D+04 ExpMxC= 9.22D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Harris En= -680.619624396804 Leave Link 401 at Thu Jul 16 12:42:09 2026, MaxMem= 13421772800 cpu: 68.5 elap: 2.9 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 10212075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.99D-15 for 442. Iteration 1 A*A^-1 deviation from orthogonality is 2.82D-15 for 1805 708. Iteration 1 A^-1*A deviation from unit magnitude is 8.44D-15 for 442. Iteration 1 A^-1*A deviation from orthogonality is 1.43D-14 for 682 637. E= -680.659621141432 DIIS: error= 8.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.659621141432 IErMin= 1 ErrMin= 8.89D-04 ErrMax= 8.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.53D-04 BMatP= 2.53D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=4.76D-05 MaxDP=2.42D-03 OVMax= 5.40D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.76D-05 CP: 1.00D+00 E= -680.659980311850 Delta-E= -0.000359170419 Rises=F Damp=F DIIS: error= 6.05D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.659980311850 IErMin= 2 ErrMin= 6.05D-05 ErrMax= 6.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-06 BMatP= 2.53D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.693D-01 0.107D+01 Coeff: -0.693D-01 0.107D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.57D-06 MaxDP=2.33D-04 DE=-3.59D-04 OVMax= 6.45D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.98D-06 CP: 1.00D+00 1.07D+00 E= -680.659983914960 Delta-E= -0.000003603110 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -680.659983914960 IErMin= 3 ErrMin= 1.33D-05 ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-07 BMatP= 1.77D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-01 0.268D+00 0.751D+00 Coeff: -0.191D-01 0.268D+00 0.751D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=8.47D-05 DE=-3.60D-06 OVMax= 1.52D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.48D-06 CP: 1.00D+00 1.08D+00 9.39D-01 E= -680.659983909995 Delta-E= 0.000000004965 Rises=F Damp=F DIIS: error= 1.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -680.659983914960 IErMin= 3 ErrMin= 1.33D-05 ErrMax= 1.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.92D-07 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.254D-02 0.204D-01 0.515D+00 0.467D+00 Coeff: -0.254D-02 0.204D-01 0.515D+00 0.467D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=8.75D-07 MaxDP=5.43D-05 DE= 4.97D-09 OVMax= 9.16D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.43D-07 CP: 1.00D+00 1.08D+00 1.06D+00 5.19D-01 E= -680.659984044310 Delta-E= -0.000000134315 Rises=F Damp=F DIIS: error= 2.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.659984044310 IErMin= 5 ErrMin= 2.37D-06 ErrMax= 2.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-09 BMatP= 1.68D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.428D-03-0.148D-01 0.169D+00 0.214D+00 0.631D+00 Coeff: 0.428D-03-0.148D-01 0.169D+00 0.214D+00 0.631D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.68D-07 MaxDP=8.43D-06 DE=-1.34D-07 OVMax= 2.12D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.83D-08 CP: 1.00D+00 1.08D+00 1.07D+00 5.95D-01 7.90D-01 E= -680.659984047305 Delta-E= -0.000000002995 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -680.659984047305 IErMin= 6 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-09 BMatP= 5.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.430D-03-0.107D-01 0.720D-01 0.103D+00 0.394D+00 0.441D+00 Coeff: 0.430D-03-0.107D-01 0.720D-01 0.103D+00 0.394D+00 0.441D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.24D-08 MaxDP=3.38D-06 DE=-3.00D-09 OVMax= 8.12D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 3.08D-08 CP: 1.00D+00 1.08D+00 1.07D+00 5.84D-01 8.41D-01 CP: 6.82D-01 E= -680.659984048150 Delta-E= -0.000000000845 Rises=F Damp=F DIIS: error= 2.37D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -680.659984048150 IErMin= 7 ErrMin= 2.37D-07 ErrMax= 2.37D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 1.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.206D-03-0.492D-02 0.293D-01 0.437D-01 0.176D+00 0.235D+00 Coeff-Com: 0.521D+00 Coeff: 0.206D-03-0.492D-02 0.293D-01 0.437D-01 0.176D+00 0.235D+00 Coeff: 0.521D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.23D-08 MaxDP=8.79D-07 DE=-8.45D-10 OVMax= 1.63D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.01D-08 CP: 1.00D+00 1.08D+00 1.07D+00 5.87D-01 8.51D-01 CP: 7.03D-01 8.87D-01 E= -680.659984048125 Delta-E= 0.000000000025 Rises=F Damp=F DIIS: error= 1.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -680.659984048150 IErMin= 8 ErrMin= 1.15D-07 ErrMax= 1.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.06D-12 BMatP= 3.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D-04-0.406D-03 0.434D-03 0.175D-02 0.115D-01 0.371D-01 Coeff-Com: 0.308D+00 0.642D+00 Coeff: 0.223D-04-0.406D-03 0.434D-03 0.175D-02 0.115D-01 0.371D-01 Coeff: 0.308D+00 0.642D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.98D-09 MaxDP=3.38D-07 DE= 2.50D-11 OVMax= 7.23D-07 Error on total polarization charges = 0.05031 SCF Done: E(RB3LYP) = -680.659984048 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0049 KE= 6.773548971971D+02 PE=-3.447937406952D+03 EE= 1.159993919533D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 5.05 (included in total energy above) Leave Link 502 at Thu Jul 16 12:43:13 2026, MaxMem= 13421772800 cpu: 1563.4 elap: 63.4 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17770 LenP2D= 41035. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 257 Leave Link 701 at Thu Jul 16 12:43:15 2026, MaxMem= 13421772800 cpu: 50.0 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:43:15 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:43:46 2026, MaxMem= 13421772800 cpu: 760.2 elap: 30.5 (Enter /opt/g16/l716.exe) Dipole = 2.27360447D+00 6.79865906D-01 3.06832937D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000019473 -0.000046161 0.000009723 2 6 0.000060839 -0.000030488 0.000002971 3 7 -0.000037282 0.000001989 0.000017464 4 6 -0.000013743 0.000059199 0.000018613 5 6 0.000033177 -0.000014805 -0.000072203 6 6 0.000003985 -0.000009133 0.000006648 7 7 -0.000015242 -0.000011146 0.000040831 8 6 0.000028768 -0.000010608 -0.000005943 9 7 0.000005038 -0.000005700 0.000010357 10 6 -0.000004450 0.000004808 -0.000018492 11 8 -0.000019490 0.000004003 -0.000005839 12 8 0.000032904 -0.000044449 0.000017116 13 6 -0.000018839 0.000015759 -0.000007303 14 6 -0.000038201 0.000042588 0.000000639 15 1 -0.000001948 0.000015461 -0.000006493 16 1 -0.000018117 -0.000005157 0.000004780 17 1 -0.000014480 -0.000019492 0.000003509 18 1 -0.000009849 0.000019326 -0.000005197 19 1 0.000002379 -0.000000039 0.000001191 20 1 0.000002088 -0.000000506 -0.000001088 21 1 0.000007097 -0.000004930 -0.000002852 22 1 -0.000003089 -0.000006448 0.000014166 23 1 -0.000017926 0.000012356 -0.000003672 24 1 0.000016908 0.000033575 -0.000018925 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072203 RMS 0.000022139 Leave Link 716 at Thu Jul 16 12:43:46 2026, MaxMem= 13421772800 cpu: 1.0 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000107691 RMS 0.000020747 Search for a local minimum. Step number 17 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20747D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -3.68D-06 DEPred=-3.46D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 1.01D-01 DXNew= 1.6885D+00 3.0293D-01 Trust test= 1.06D+00 RLast= 1.01D-01 DXMaxT set to 1.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 Eigenvalues --- 0.00072 0.00174 0.00572 0.00667 0.00929 Eigenvalues --- 0.01130 0.01309 0.01315 0.01523 0.01727 Eigenvalues --- 0.01871 0.01994 0.02585 0.04911 0.05156 Eigenvalues --- 0.07348 0.07380 0.07476 0.07554 0.07595 Eigenvalues --- 0.07739 0.15341 0.15858 0.15996 0.16000 Eigenvalues --- 0.16013 0.16028 0.16064 0.16129 0.16272 Eigenvalues --- 0.16613 0.24115 0.24738 0.24998 0.25022 Eigenvalues --- 0.25028 0.25076 0.25158 0.25908 0.30353 Eigenvalues --- 0.31796 0.33146 0.33675 0.33759 0.33760 Eigenvalues --- 0.33814 0.33842 0.33908 0.33955 0.34121 Eigenvalues --- 0.34355 0.34516 0.34958 0.36331 0.36835 Eigenvalues --- 0.37651 0.38531 0.40739 0.42009 0.43389 Eigenvalues --- 0.46812 0.49127 0.51288 0.52659 0.86996 Eigenvalues --- 0.94560 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-7.89915346D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.68D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2314903743D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.56D-07 Info= 0 Equed=N FErr= 1.30D-11 BErr= 9.38D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.32571 -0.07150 -0.45491 0.22119 0.21343 RFO-DIIS coefs: -0.16616 -0.08924 0.03507 -0.03917 0.02558 Iteration 1 RMS(Cart)= 0.00199841 RMS(Int)= 0.00000643 Iteration 2 RMS(Cart)= 0.00000516 RMS(Int)= 0.00000404 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000404 ITry= 1 IFail=0 DXMaxC= 1.20D-02 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63475 0.00005 0.00005 -0.00001 0.00003 2.63478 R2 2.66204 -0.00002 0.00006 -0.00001 0.00005 2.66210 R3 2.77075 0.00001 -0.00006 0.00004 -0.00001 2.77073 R4 2.59660 0.00006 0.00006 0.00009 0.00015 2.59675 R5 2.32620 -0.00002 -0.00009 0.00004 -0.00005 2.32615 R6 2.59159 -0.00004 0.00006 -0.00016 -0.00010 2.59149 R7 2.76520 -0.00000 -0.00006 0.00002 -0.00003 2.76516 R8 2.68227 -0.00001 0.00003 -0.00008 -0.00005 2.68222 R9 2.33188 -0.00004 -0.00011 0.00003 -0.00008 2.33180 R10 2.60629 -0.00001 -0.00000 -0.00003 -0.00003 2.60626 R11 2.61911 0.00001 0.00010 -0.00005 0.00005 2.61916 R12 2.55722 -0.00001 0.00005 -0.00006 -0.00001 2.55721 R13 2.53676 -0.00001 -0.00003 -0.00001 -0.00004 2.53672 R14 2.75446 0.00001 0.00000 0.00003 0.00003 2.75449 R15 2.51785 -0.00001 -0.00004 0.00001 -0.00003 2.51782 R16 2.03710 -0.00000 0.00001 -0.00001 0.00000 2.03711 R17 2.05722 -0.00001 -0.00001 -0.00006 -0.00007 2.05715 R18 2.04882 0.00002 -0.00004 0.00010 0.00006 2.04887 R19 2.05758 -0.00002 0.00008 -0.00009 -0.00001 2.05758 R20 2.05634 -0.00000 0.00000 -0.00001 -0.00000 2.05634 R21 2.05634 -0.00000 0.00001 -0.00001 0.00000 2.05634 R22 2.05420 -0.00001 -0.00003 0.00001 -0.00002 2.05418 R23 2.05708 -0.00001 -0.00007 -0.00001 -0.00008 2.05700 R24 2.05678 -0.00002 0.00009 -0.00003 0.00006 2.05684 R25 2.04691 0.00003 -0.00001 0.00005 0.00004 2.04694 A1 2.19741 0.00001 0.00012 -0.00004 0.00007 2.19748 A2 2.01448 0.00010 -0.00010 0.00024 0.00013 2.01462 A3 2.07129 -0.00011 0.00001 -0.00020 -0.00020 2.07109 A4 2.06139 -0.00004 -0.00008 -0.00001 -0.00010 2.06128 A5 2.10716 0.00002 0.00007 -0.00011 -0.00003 2.10713 A6 2.11463 0.00001 0.00000 0.00012 0.00013 2.11477 A7 2.08442 0.00001 0.00002 0.00001 0.00003 2.08445 A8 2.06633 0.00004 -0.00019 0.00027 0.00010 2.06643 A9 2.13243 -0.00005 0.00013 -0.00028 -0.00013 2.13230 A10 1.95608 0.00000 -0.00007 0.00001 -0.00006 1.95602 A11 2.12201 -0.00004 -0.00006 0.00007 0.00001 2.12202 A12 2.20509 0.00003 0.00013 -0.00008 0.00005 2.20514 A13 2.14754 0.00001 0.00003 0.00003 0.00006 2.14760 A14 2.30060 0.00000 0.00001 -0.00004 -0.00003 2.30058 A15 1.83504 -0.00001 -0.00003 0.00001 -0.00003 1.83501 A16 2.11952 0.00001 0.00002 0.00000 0.00001 2.11953 A17 2.21701 -0.00002 -0.00002 -0.00004 -0.00005 2.21696 A18 1.94666 0.00001 0.00000 0.00003 0.00004 1.94670 A19 1.84745 -0.00000 0.00001 -0.00003 -0.00002 1.84743 A20 2.23322 0.00001 0.00008 -0.00002 0.00006 2.23328 A21 2.20251 -0.00001 -0.00010 0.00005 -0.00005 2.20247 A22 1.98424 0.00001 0.00001 0.00003 0.00004 1.98428 A23 2.12342 -0.00002 -0.00008 -0.00006 -0.00014 2.12328 A24 2.17552 0.00001 0.00006 0.00003 0.00010 2.17562 A25 1.81139 -0.00001 0.00001 -0.00004 -0.00003 1.81136 A26 1.92214 0.00001 -0.00012 0.00009 -0.00003 1.92211 A27 1.88925 0.00002 0.00009 -0.00001 0.00009 1.88934 A28 1.92348 -0.00003 0.00022 -0.00025 -0.00003 1.92345 A29 1.91172 -0.00001 -0.00010 0.00009 -0.00001 1.91171 A30 1.90565 0.00001 0.00002 0.00006 0.00008 1.90573 A31 1.91152 -0.00000 -0.00011 0.00001 -0.00010 1.91141 A32 1.92471 0.00000 0.00001 -0.00001 -0.00000 1.92471 A33 1.92462 -0.00000 0.00006 -0.00008 -0.00001 1.92461 A34 1.88435 -0.00001 -0.00009 0.00004 -0.00005 1.88430 A35 1.90935 0.00000 -0.00007 0.00005 -0.00001 1.90934 A36 1.91031 0.00000 0.00006 -0.00002 0.00004 1.91035 A37 1.91028 0.00001 0.00003 0.00002 0.00004 1.91032 A38 1.92295 -0.00001 -0.00031 0.00012 -0.00019 1.92276 A39 1.92218 -0.00001 0.00039 -0.00020 0.00019 1.92237 A40 1.88728 0.00004 0.00013 -0.00002 0.00011 1.88740 A41 1.90396 0.00000 -0.00009 0.00005 -0.00004 1.90392 A42 1.91357 -0.00002 -0.00014 0.00019 0.00005 1.91362 A43 1.91386 -0.00001 0.00002 -0.00014 -0.00012 1.91374 D1 -0.00016 0.00000 0.00139 -0.00013 0.00126 0.00110 D2 3.14126 -0.00000 0.00122 -0.00003 0.00118 -3.14074 D3 -3.14116 0.00001 0.00079 -0.00037 0.00042 -3.14074 D4 0.00027 0.00000 0.00061 -0.00027 0.00034 0.00061 D5 0.00234 -0.00001 -0.00134 -0.00012 -0.00145 0.00089 D6 -3.13930 -0.00001 -0.00169 0.00015 -0.00154 -3.14084 D7 -3.13987 -0.00001 -0.00071 0.00013 -0.00058 -3.14045 D8 0.00168 -0.00002 -0.00106 0.00039 -0.00067 0.00101 D9 1.06054 -0.00002 -0.00557 -0.00012 -0.00569 1.05485 D10 -1.04056 -0.00001 -0.00551 -0.00013 -0.00564 -1.04620 D11 -3.13155 -0.00002 -0.00584 0.00017 -0.00567 -3.13722 D12 -2.08050 -0.00001 -0.00613 -0.00034 -0.00647 -2.08696 D13 2.10158 -0.00001 -0.00607 -0.00035 -0.00642 2.09517 D14 0.01060 -0.00001 -0.00640 -0.00005 -0.00645 0.00415 D15 -0.00180 0.00000 -0.00081 0.00015 -0.00066 -0.00247 D16 -3.14151 -0.00000 -0.00020 0.00026 0.00006 -3.14145 D17 3.13996 0.00001 -0.00063 0.00005 -0.00058 3.13937 D18 0.00025 0.00000 -0.00002 0.00016 0.00014 0.00038 D19 0.00139 0.00000 0.00036 0.00010 0.00046 0.00185 D20 -3.14084 0.00000 0.00078 -0.00008 0.00070 -3.14014 D21 3.14102 0.00001 -0.00027 -0.00002 -0.00029 3.14073 D22 -0.00120 0.00000 0.00015 -0.00020 -0.00005 -0.00125 D23 -1.03913 -0.00000 0.00238 -0.00017 0.00220 -1.03693 D24 -3.12869 -0.00001 0.00251 -0.00033 0.00218 -3.12651 D25 1.06439 -0.00000 0.00247 -0.00020 0.00227 1.06666 D26 2.10440 -0.00001 0.00300 -0.00006 0.00294 2.10734 D27 0.01484 -0.00001 0.00314 -0.00022 0.00292 0.01776 D28 -2.07526 -0.00000 0.00309 -0.00008 0.00301 -2.07225 D29 -0.00276 0.00001 0.00080 0.00037 0.00117 -0.00158 D30 3.14141 -0.00000 -0.00045 0.00011 -0.00034 3.14107 D31 3.13888 0.00001 0.00117 0.00009 0.00126 3.14015 D32 -0.00013 0.00000 -0.00008 -0.00017 -0.00025 -0.00039 D33 0.00108 -0.00001 -0.00039 -0.00038 -0.00077 0.00031 D34 -3.13997 -0.00001 -0.00074 -0.00023 -0.00098 -3.14095 D35 3.14068 0.00000 0.00058 -0.00018 0.00040 3.14108 D36 -0.00037 0.00000 0.00022 -0.00003 0.00020 -0.00017 D37 3.13984 0.00001 0.00078 0.00027 0.00105 3.14089 D38 -0.00322 0.00001 0.00101 0.00052 0.00153 -0.00169 D39 0.00048 -0.00001 -0.00031 0.00004 -0.00027 0.00021 D40 3.14061 0.00000 -0.00007 0.00029 0.00021 3.14082 D41 -3.14092 0.00000 -0.00042 0.00016 -0.00026 -3.14117 D42 0.00010 0.00000 -0.00004 -0.00000 -0.00004 0.00006 D43 -0.00047 0.00001 0.00032 -0.00005 0.00027 -0.00020 D44 3.14082 0.00001 0.00018 0.00027 0.00045 3.14127 D45 -3.14062 0.00000 0.00009 -0.00029 -0.00020 -3.14083 D46 0.00067 0.00000 -0.00005 0.00003 -0.00002 0.00064 D47 1.05705 -0.00000 -0.00032 -0.00022 -0.00054 1.05652 D48 -1.05349 -0.00000 -0.00028 -0.00023 -0.00051 -1.05400 D49 -3.13977 -0.00000 -0.00030 -0.00023 -0.00053 -3.14029 D50 -2.08629 0.00000 -0.00004 0.00008 0.00004 -2.08625 D51 2.08635 0.00000 -0.00000 0.00007 0.00007 2.08641 D52 0.00007 0.00000 -0.00002 0.00007 0.00005 0.00013 D53 0.00024 -0.00000 -0.00018 0.00003 -0.00015 0.00009 D54 -3.14104 -0.00000 -0.00004 -0.00030 -0.00034 -3.14138 Item Value Threshold Converged? Maximum Force 0.000108 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.011990 0.001800 NO RMS Displacement 0.001998 0.001200 NO Predicted change in Energy=-3.372059D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:43:46 2026, MaxMem= 13421772800 cpu: 1.9 elap: 0.1 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.536201 0.645802 -0.059317 2 6 0 1.677181 -0.739033 -0.138939 3 7 0 0.540611 -1.509505 -0.085673 4 6 0 0.321252 1.346236 0.074047 5 6 0 -0.795817 0.471957 0.123127 6 6 0 -0.680954 -0.900229 0.045425 7 7 0 -2.154737 0.715004 0.246665 8 6 0 -2.745298 -0.490434 0.235388 9 7 0 -1.889707 -1.504642 0.114695 10 6 0 0.681107 -2.963649 -0.168496 11 8 0 2.790038 -1.252420 -0.253879 12 8 0 0.289015 2.578169 0.136494 13 6 0 -2.828005 2.002215 0.366825 14 6 0 2.785564 1.410523 -0.123060 15 1 0 -3.814787 -0.597253 0.318136 16 1 0 1.162845 -3.240763 -1.104540 17 1 0 -0.309025 -3.403406 -0.126300 18 1 0 1.278398 -3.331785 0.664123 19 1 0 -2.631174 2.614176 -0.511166 20 1 0 -2.484391 2.525808 1.256709 21 1 0 -3.895984 1.815811 0.446196 22 1 0 3.294188 1.220409 -1.066473 23 1 0 3.441065 1.126709 0.698188 24 1 0 2.541014 2.462999 -0.046875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.394268 0.000000 3 N 2.374288 1.374138 0.000000 4 C 1.408722 2.496448 2.868603 0.000000 5 C 2.345595 2.766025 2.399130 1.419372 0.000000 6 C 2.704988 2.370818 1.371359 2.460049 1.379175 7 N 3.704247 4.116614 3.510526 2.561010 1.386001 8 C 4.439496 4.445250 3.455254 3.578144 2.176988 9 N 4.048646 3.656936 2.438568 3.607977 2.259116 10 C 3.710963 2.437612 1.463262 4.331678 3.750965 11 O 2.283244 1.230946 2.270310 3.599368 3.996744 12 O 2.308216 3.606480 4.101431 1.233936 2.369213 13 C 4.589962 5.297824 4.887178 3.230147 2.555556 14 C 1.466209 2.418545 3.683446 2.473018 3.710499 15 H 5.506426 5.512779 4.468193 4.576412 3.208647 16 H 4.041939 2.730491 2.102978 4.810188 4.373535 17 H 4.450330 3.323260 2.076149 4.795466 3.913773 18 H 4.051052 2.743409 2.104098 4.811257 4.366176 19 H 4.630948 5.472155 5.219770 3.266032 2.891360 20 H 4.629418 5.470439 5.218848 3.265228 2.890432 21 H 5.579704 6.158716 5.569918 4.259586 3.394312 22 H 2.105956 2.704523 3.999573 3.186686 4.324751 23 H 2.105610 2.700567 3.997086 3.189197 4.325571 24 H 2.076538 3.317784 4.447910 2.487795 3.889420 6 7 8 9 10 6 C 0.000000 7 N 2.195794 0.000000 8 C 2.113181 1.342375 0.000000 9 N 1.353217 2.239304 1.332374 0.000000 10 C 2.481668 4.663353 4.245017 2.969509 0.000000 11 O 3.501629 5.345288 5.608917 4.701008 2.717202 12 O 3.612255 3.074971 4.316615 4.627813 5.564037 13 C 3.624542 1.457614 2.497482 3.638958 6.104117 14 C 4.169498 5.002701 5.859399 5.514787 4.854296 15 H 3.160233 2.117284 1.077990 2.137914 5.103891 16 H 3.193762 5.336684 4.963194 3.717354 1.088597 17 H 2.536477 4.528472 3.814662 2.482326 1.084218 18 H 3.183444 5.323269 4.944413 3.698272 1.088822 19 H 4.057609 2.099560 3.195148 4.231564 6.496211 20 H 4.056762 2.099493 3.195134 4.231119 6.495054 21 H 4.227754 2.069668 2.585978 3.893642 6.646115 22 H 4.640601 5.627659 6.410711 5.974431 5.014070 23 H 4.639571 5.629066 6.410962 5.973408 5.009944 24 H 4.658422 5.019136 6.061974 5.949753 5.737818 11 12 13 14 15 11 O 0.000000 12 O 4.591396 0.000000 13 C 6.522295 3.178143 0.000000 14 C 2.666158 2.768307 5.665884 0.000000 15 H 6.661843 5.192060 2.780888 6.913064 0.000000 16 H 2.706453 6.013627 6.751342 5.023045 5.812828 17 H 3.774548 6.017139 5.984076 5.722797 4.512470 18 H 2.729751 6.015382 6.738137 5.037925 5.791192 19 H 6.663805 2.991365 1.088166 5.562414 3.521641 20 H 6.661568 2.991556 1.088170 5.560580 3.521985 21 H 7.389657 4.265128 1.087025 6.717990 2.417823 22 H 2.651293 3.510229 6.336151 1.088517 7.467165 23 H 2.643959 3.515346 6.338577 1.088431 7.467521 24 H 3.729504 2.262385 5.404612 1.083196 7.063609 16 17 18 19 20 16 H 0.000000 17 H 1.774770 0.000000 18 H 1.774769 1.774770 0.000000 19 H 7.001927 6.461562 7.212524 0.000000 20 H 7.220192 6.465331 6.987212 1.776157 0.000000 21 H 7.318843 6.358793 7.302018 1.775858 1.775843 22 H 4.944302 5.936896 5.270752 6.112353 6.363428 23 H 5.245467 5.938426 4.955447 6.367667 6.113957 24 H 5.962458 6.522556 5.973210 5.195184 5.192107 21 22 23 24 21 H 0.000000 22 H 7.371651 0.000000 23 H 7.373646 1.773240 0.000000 24 H 6.488213 1.775072 1.775074 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.75D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.256306 -1.093833 -0.000118 2 6 0 -1.837643 0.173460 0.000360 3 7 0 -1.005788 1.267201 -0.001294 4 6 0 0.125279 -1.369003 -0.000914 5 6 0 0.905295 -0.183174 -0.000030 6 6 0 0.352802 1.080502 -0.000393 7 7 0 2.276153 0.021146 0.000198 8 6 0 2.448415 1.352422 0.000237 9 7 0 1.307115 2.039920 -0.000183 10 6 0 -1.609035 2.600328 -0.000626 11 8 0 -3.061646 0.304005 0.001956 12 8 0 0.553748 -2.526159 -0.002089 13 6 0 3.332327 -0.983410 0.001495 14 6 0 -2.197372 -2.218183 0.000584 15 1 0 3.431036 1.795726 0.000695 16 1 0 -2.238795 2.726990 -0.879490 17 1 0 -0.811057 3.334133 -0.017660 18 1 0 -2.212279 2.739682 0.895036 19 1 0 3.259825 -1.607996 -0.886616 20 1 0 3.257652 -1.607841 0.889539 21 1 0 4.287870 -0.465181 0.002636 22 1 0 -2.825482 -2.182373 -0.887710 23 1 0 -2.829741 -2.177136 0.885517 24 1 0 -1.624472 -3.137467 0.004621 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0725105 0.7020717 0.4277336 Leave Link 202 at Thu Jul 16 12:43:46 2026, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 929.9222429593 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1845 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.11D-06 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 118 GePol: Fraction of low-weight points (<1% of avg) = 6.40% GePol: Cavity surface area = 205.175 Ang**2 GePol: Cavity volume = 185.116 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0080489300 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 929.9302918893 Hartrees. Leave Link 301 at Thu Jul 16 12:43:46 2026, MaxMem= 13421772800 cpu: 1.6 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17770 LenP2D= 41035. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.84D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:43:48 2026, MaxMem= 13421772800 cpu: 33.9 elap: 1.5 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:43:48 2026, MaxMem= 13421772800 cpu: 2.9 elap: 0.2 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine_water.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000021 -0.000028 0.000023 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Jul 16 12:43:48 2026, MaxMem= 13421772800 cpu: 11.4 elap: 0.5 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 10212075. Iteration 1 A*A^-1 deviation from unit magnitude is 7.11D-15 for 678. Iteration 1 A*A^-1 deviation from orthogonality is 2.05D-15 for 1820 1487. Iteration 1 A^-1*A deviation from unit magnitude is 6.88D-15 for 678. Iteration 1 A^-1*A deviation from orthogonality is 1.26D-14 for 682 636. E= -680.659974528133 DIIS: error= 1.34D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.659974528133 IErMin= 1 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-06 BMatP= 7.01D-06 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=9.73D-06 MaxDP=4.78D-04 OVMax= 1.05D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 9.73D-06 CP: 1.00D+00 E= -680.659984378459 Delta-E= -0.000009850327 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.659984378459 IErMin= 2 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.22D-08 BMatP= 7.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.674D-01 0.107D+01 Coeff: -0.674D-01 0.107D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=8.30D-07 MaxDP=4.56D-05 DE=-9.85D-06 OVMax= 1.27D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.82D-07 CP: 1.00D+00 1.06D+00 E= -680.659984474254 Delta-E= -0.000000095795 Rises=F Damp=F DIIS: error= 4.38D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -680.659984474254 IErMin= 3 ErrMin= 4.38D-06 ErrMax= 4.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 5.22D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.280D-01 0.412D+00 0.616D+00 Coeff: -0.280D-01 0.412D+00 0.616D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.21D-07 MaxDP=1.55D-05 DE=-9.58D-08 OVMax= 4.16D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 3.03D-07 CP: 1.00D+00 1.06D+00 8.38D-01 E= -680.659984476800 Delta-E= -0.000000002546 Rises=F Damp=F DIIS: error= 4.01D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -680.659984476800 IErMin= 4 ErrMin= 4.01D-06 ErrMax= 4.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.44D-09 BMatP= 1.25D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.433D-02 0.473D-01 0.457D+00 0.500D+00 Coeff: -0.433D-02 0.473D-01 0.457D+00 0.500D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.57D-07 MaxDP=8.27D-06 DE=-2.55D-09 OVMax= 2.06D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 7.12D-08 CP: 1.00D+00 1.07D+00 9.78D-01 6.29D-01 E= -680.659984483591 Delta-E= -0.000000006791 Rises=F Damp=F DIIS: error= 3.69D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.659984483591 IErMin= 5 ErrMin= 3.69D-07 ErrMax= 3.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-10 BMatP= 9.44D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.775D-04-0.104D-01 0.148D+00 0.212D+00 0.649D+00 Coeff: 0.775D-04-0.104D-01 0.148D+00 0.212D+00 0.649D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=1.23D-06 DE=-6.79D-09 OVMax= 4.44D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 2.09D-08 CP: 1.00D+00 1.07D+00 9.91D-01 6.62D-01 8.33D-01 E= -680.659984483707 Delta-E= -0.000000000116 Rises=F Damp=F DIIS: error= 2.01D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -680.659984483707 IErMin= 6 ErrMin= 2.01D-07 ErrMax= 2.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-11 BMatP= 1.79D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.425D-03-0.109D-01 0.517D-01 0.873D-01 0.398D+00 0.474D+00 Coeff: 0.425D-03-0.109D-01 0.517D-01 0.873D-01 0.398D+00 0.474D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=9.79D-09 MaxDP=5.10D-07 DE=-1.16D-10 OVMax= 1.61D-06 Error on total polarization charges = 0.05031 SCF Done: E(RB3LYP) = -680.659984484 A.U. after 6 cycles NFock= 6 Conv=0.98D-08 -V/T= 2.0049 KE= 6.773551850795D+02 PE=-3.447941054394D+03 EE= 1.159995592942D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 5.05 (included in total energy above) Leave Link 502 at Thu Jul 16 12:44:36 2026, MaxMem= 13421772800 cpu: 1181.6 elap: 48.0 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17770 LenP2D= 41035. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 257 Leave Link 701 at Thu Jul 16 12:44:39 2026, MaxMem= 13421772800 cpu: 51.9 elap: 2.3 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:44:39 2026, MaxMem= 13421772800 cpu: 0.9 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:45:06 2026, MaxMem= 13421772800 cpu: 696.9 elap: 27.9 (Enter /opt/g16/l716.exe) Dipole = 2.27379461D+00 6.79678565D-01 8.31181610D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000007597 -0.000011634 -0.000003987 2 6 0.000001053 -0.000004774 0.000002637 3 7 0.000024715 0.000005054 -0.000001017 4 6 -0.000004003 -0.000004406 0.000013498 5 6 -0.000005600 0.000003203 -0.000024573 6 6 0.000000185 0.000000343 -0.000005079 7 7 -0.000000079 0.000001787 0.000017223 8 6 -0.000004050 0.000000368 -0.000004317 9 7 -0.000000759 -0.000005913 0.000003795 10 6 -0.000009824 -0.000006100 0.000003174 11 8 -0.000013022 -0.000024422 0.000001376 12 8 0.000022631 0.000002797 0.000007104 13 6 0.000001236 0.000004545 -0.000004273 14 6 -0.000013954 0.000027555 0.000002134 15 1 -0.000000375 0.000000762 0.000000673 16 1 -0.000009378 -0.000003268 -0.000004532 17 1 0.000001451 -0.000001383 -0.000000086 18 1 0.000006246 0.000001237 -0.000002328 19 1 0.000000856 0.000000158 -0.000001415 20 1 -0.000001481 -0.000000300 -0.000001089 21 1 0.000000256 -0.000000082 -0.000001530 22 1 -0.000009676 -0.000004810 0.000010670 23 1 -0.000003706 0.000006511 0.000002067 24 1 0.000009680 0.000012770 -0.000010123 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027555 RMS 0.000008709 Leave Link 716 at Thu Jul 16 12:45:07 2026, MaxMem= 13421772800 cpu: 1.0 elap: 0.1 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054243 RMS 0.000010273 Search for a local minimum. Step number 18 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .10273D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 DE= -4.36D-07 DEPred=-3.37D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 1.68D-02 DXMaxT set to 1.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 Eigenvalues --- 0.00089 0.00171 0.00358 0.00638 0.00935 Eigenvalues --- 0.01127 0.01225 0.01312 0.01424 0.01728 Eigenvalues --- 0.01881 0.01996 0.02586 0.04900 0.05135 Eigenvalues --- 0.07344 0.07381 0.07480 0.07562 0.07589 Eigenvalues --- 0.07739 0.15224 0.15878 0.15944 0.16001 Eigenvalues --- 0.16014 0.16021 0.16061 0.16127 0.16199 Eigenvalues --- 0.16700 0.24138 0.24736 0.24955 0.24997 Eigenvalues --- 0.25045 0.25070 0.25399 0.25891 0.30459 Eigenvalues --- 0.31569 0.33214 0.33677 0.33756 0.33771 Eigenvalues --- 0.33795 0.33857 0.33937 0.33958 0.34127 Eigenvalues --- 0.34343 0.34488 0.34944 0.36315 0.36745 Eigenvalues --- 0.37654 0.38924 0.40733 0.41756 0.43280 Eigenvalues --- 0.46011 0.49114 0.51297 0.52653 0.86829 Eigenvalues --- 0.94521 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-2.48579802D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.36D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.9303338280D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 4.86D-08 Info= 0 Equed=N FErr= 9.18D-12 BErr= 7.86D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 6.19D-08 Info= 0 Equed=N FErr= 7.67D-12 BErr= 1.00D-16 DIIS inversion failure, remove point 9. InvSVX: RCond= 7.02D-08 Info= 0 Equed=N FErr= 6.00D-12 BErr= 8.03D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.43D-07 Info= 0 Equed=N FErr= 3.63D-12 BErr= 8.15D-17 RFO-DIIS uses 7 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.80036 -0.64117 -0.04629 -0.16213 0.08061 RFO-DIIS coefs: 0.16275 -0.19414 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00096780 RMS(Int)= 0.00000269 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000232 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000232 ITry= 1 IFail=0 DXMaxC= 5.83D-03 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63478 0.00003 -0.00003 0.00005 0.00002 2.63480 R2 2.66210 -0.00001 0.00012 -0.00008 0.00004 2.66214 R3 2.77073 0.00001 -0.00006 0.00005 -0.00001 2.77072 R4 2.59675 -0.00001 0.00010 -0.00015 -0.00005 2.59670 R5 2.32615 -0.00000 -0.00008 0.00006 -0.00002 2.32613 R6 2.59149 0.00001 -0.00005 0.00003 -0.00001 2.59148 R7 2.76516 0.00001 -0.00007 0.00008 0.00001 2.76517 R8 2.68222 0.00000 -0.00000 -0.00000 -0.00000 2.68222 R9 2.33180 0.00000 -0.00012 0.00009 -0.00003 2.33177 R10 2.60626 0.00000 -0.00002 0.00003 0.00002 2.60628 R11 2.61916 0.00000 0.00007 -0.00003 0.00004 2.61920 R12 2.55721 0.00000 0.00001 0.00000 0.00001 2.55722 R13 2.53672 0.00000 -0.00004 0.00004 -0.00000 2.53672 R14 2.75449 0.00000 -0.00000 0.00002 0.00001 2.75450 R15 2.51782 0.00000 -0.00003 0.00003 -0.00000 2.51782 R16 2.03711 0.00000 0.00001 -0.00000 0.00000 2.03711 R17 2.05715 0.00000 0.00003 -0.00000 0.00003 2.05718 R18 2.04887 -0.00000 -0.00001 -0.00001 -0.00001 2.04886 R19 2.05758 0.00000 -0.00002 0.00000 -0.00002 2.05756 R20 2.05634 0.00000 -0.00000 -0.00000 -0.00000 2.05633 R21 2.05634 -0.00000 0.00002 -0.00002 -0.00001 2.05634 R22 2.05418 0.00000 -0.00004 0.00004 0.00000 2.05418 R23 2.05700 -0.00001 0.00003 -0.00004 -0.00001 2.05699 R24 2.05684 -0.00000 0.00003 -0.00001 0.00001 2.05685 R25 2.04694 0.00001 -0.00002 0.00002 0.00000 2.04695 A1 2.19748 -0.00000 0.00007 -0.00005 0.00001 2.19749 A2 2.01462 0.00005 -0.00026 0.00029 0.00003 2.01465 A3 2.07109 -0.00005 0.00020 -0.00025 -0.00005 2.07104 A4 2.06128 -0.00001 -0.00000 0.00002 0.00001 2.06129 A5 2.10713 0.00004 -0.00008 0.00017 0.00010 2.10724 A6 2.11477 -0.00003 0.00008 -0.00019 -0.00011 2.11466 A7 2.08445 0.00000 -0.00000 0.00002 0.00001 2.08446 A8 2.06643 0.00001 -0.00019 0.00011 -0.00008 2.06635 A9 2.13230 -0.00001 0.00020 -0.00012 0.00007 2.13237 A10 1.95602 0.00001 -0.00013 0.00010 -0.00004 1.95598 A11 2.12202 -0.00003 0.00012 -0.00014 -0.00002 2.12200 A12 2.20514 0.00002 0.00002 0.00004 0.00006 2.20520 A13 2.14760 -0.00001 0.00014 -0.00011 0.00003 2.14763 A14 2.30058 0.00001 -0.00010 0.00008 -0.00002 2.30055 A15 1.83501 0.00000 -0.00003 0.00003 -0.00000 1.83501 A16 2.11953 0.00000 -0.00003 0.00003 -0.00001 2.11952 A17 2.21696 -0.00000 0.00001 -0.00000 0.00001 2.21697 A18 1.94670 -0.00000 0.00002 -0.00002 -0.00000 1.94669 A19 1.84743 -0.00000 -0.00002 -0.00000 -0.00001 1.84742 A20 2.23328 0.00000 0.00007 -0.00003 0.00003 2.23332 A21 2.20247 -0.00000 -0.00005 0.00003 -0.00002 2.20245 A22 1.98428 0.00000 0.00004 -0.00002 0.00002 1.98430 A23 2.12328 -0.00000 -0.00011 0.00007 -0.00005 2.12324 A24 2.17562 -0.00000 0.00007 -0.00005 0.00003 2.17565 A25 1.81136 -0.00000 -0.00002 0.00002 -0.00000 1.81136 A26 1.92211 0.00000 0.00017 -0.00007 0.00011 1.92222 A27 1.88934 0.00000 0.00002 -0.00004 -0.00002 1.88932 A28 1.92345 -0.00000 -0.00009 0.00003 -0.00006 1.92338 A29 1.91171 -0.00001 -0.00002 -0.00001 -0.00003 1.91168 A30 1.90573 0.00000 0.00001 0.00000 0.00001 1.90574 A31 1.91141 0.00000 -0.00009 0.00009 -0.00001 1.91141 A32 1.92471 -0.00000 0.00005 -0.00008 -0.00003 1.92468 A33 1.92461 0.00000 0.00005 -0.00003 0.00002 1.92463 A34 1.88430 -0.00000 -0.00011 0.00010 -0.00001 1.88428 A35 1.90934 0.00000 -0.00003 0.00004 0.00001 1.90935 A36 1.91035 0.00000 0.00002 -0.00003 -0.00000 1.91035 A37 1.91032 0.00000 0.00001 -0.00001 0.00001 1.91033 A38 1.92276 -0.00002 0.00003 -0.00004 -0.00002 1.92274 A39 1.92237 0.00000 0.00009 -0.00005 0.00004 1.92241 A40 1.88740 0.00002 0.00001 -0.00001 -0.00000 1.88739 A41 1.90392 0.00000 -0.00011 0.00010 -0.00002 1.90390 A42 1.91362 -0.00001 -0.00006 0.00008 0.00002 1.91365 A43 1.91374 -0.00001 0.00004 -0.00007 -0.00003 1.91371 D1 0.00110 0.00000 -0.00021 -0.00014 -0.00035 0.00075 D2 -3.14074 0.00000 -0.00018 -0.00009 -0.00027 -3.14101 D3 -3.14074 0.00000 -0.00008 -0.00021 -0.00029 -3.14103 D4 0.00061 0.00000 -0.00005 -0.00016 -0.00021 0.00040 D5 0.00089 -0.00000 -0.00043 0.00020 -0.00023 0.00066 D6 -3.14084 -0.00000 -0.00054 0.00032 -0.00022 -3.14106 D7 -3.14045 -0.00001 -0.00056 0.00027 -0.00029 -3.14074 D8 0.00101 -0.00001 -0.00067 0.00040 -0.00028 0.00073 D9 1.05485 -0.00001 0.00034 -0.00013 0.00021 1.05507 D10 -1.04620 -0.00000 0.00040 -0.00019 0.00021 -1.04599 D11 -3.13722 -0.00001 0.00029 -0.00006 0.00023 -3.13699 D12 -2.08696 -0.00001 0.00046 -0.00019 0.00026 -2.08670 D13 2.09517 -0.00000 0.00052 -0.00025 0.00027 2.09543 D14 0.00415 -0.00001 0.00041 -0.00013 0.00028 0.00443 D15 -0.00247 0.00000 0.00054 0.00001 0.00055 -0.00192 D16 -3.14145 -0.00000 0.00002 0.00001 0.00003 -3.14142 D17 3.13937 0.00000 0.00051 -0.00004 0.00047 3.13984 D18 0.00038 -0.00000 -0.00001 -0.00004 -0.00005 0.00034 D19 0.00185 0.00000 -0.00021 0.00004 -0.00017 0.00167 D20 -3.14014 0.00000 0.00013 -0.00022 -0.00009 -3.14023 D21 3.14073 0.00000 0.00032 0.00004 0.00037 3.14110 D22 -0.00125 0.00000 0.00066 -0.00022 0.00045 -0.00081 D23 -1.03693 -0.00001 -0.00255 -0.00022 -0.00278 -1.03971 D24 -3.12651 -0.00000 -0.00264 -0.00015 -0.00279 -3.12931 D25 1.06666 -0.00001 -0.00249 -0.00024 -0.00273 1.06393 D26 2.10734 -0.00001 -0.00309 -0.00022 -0.00331 2.10403 D27 0.01776 -0.00000 -0.00318 -0.00015 -0.00333 0.01443 D28 -2.07225 -0.00001 -0.00303 -0.00024 -0.00327 -2.07552 D29 -0.00158 0.00000 0.00078 -0.00014 0.00063 -0.00095 D30 3.14107 0.00000 -0.00030 -0.00002 -0.00031 3.14075 D31 3.14015 0.00001 0.00090 -0.00027 0.00062 3.14077 D32 -0.00039 0.00000 -0.00018 -0.00015 -0.00032 -0.00071 D33 0.00031 -0.00000 -0.00050 0.00003 -0.00047 -0.00016 D34 -3.14095 -0.00000 -0.00079 0.00026 -0.00053 -3.14148 D35 3.14108 -0.00000 0.00033 -0.00006 0.00026 3.14135 D36 -0.00017 -0.00000 0.00004 0.00016 0.00020 0.00002 D37 3.14089 0.00000 0.00085 -0.00023 0.00062 3.14151 D38 -0.00169 0.00001 0.00106 -0.00005 0.00101 -0.00068 D39 0.00021 0.00000 -0.00008 -0.00012 -0.00020 0.00002 D40 3.14082 0.00000 0.00013 0.00006 0.00019 3.14101 D41 -3.14117 0.00000 -0.00029 0.00010 -0.00018 -3.14136 D42 0.00006 0.00000 0.00002 -0.00013 -0.00011 -0.00005 D43 -0.00020 0.00000 0.00010 0.00004 0.00014 -0.00005 D44 3.14127 0.00000 0.00028 -0.00012 0.00016 3.14144 D45 -3.14083 -0.00000 -0.00010 -0.00013 -0.00023 -3.14106 D46 0.00064 -0.00000 0.00008 -0.00029 -0.00021 0.00043 D47 1.05652 -0.00000 -0.00043 -0.00013 -0.00057 1.05595 D48 -1.05400 -0.00000 -0.00046 -0.00011 -0.00058 -1.05458 D49 -3.14029 -0.00000 -0.00044 -0.00015 -0.00059 -3.14088 D50 -2.08625 0.00000 -0.00019 0.00008 -0.00011 -2.08636 D51 2.08641 0.00000 -0.00022 0.00010 -0.00012 2.08629 D52 0.00013 0.00000 -0.00020 0.00006 -0.00013 -0.00001 D53 0.00009 -0.00000 -0.00008 0.00006 -0.00002 0.00007 D54 -3.14138 -0.00000 -0.00026 0.00022 -0.00004 -3.14142 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005830 0.001800 NO RMS Displacement 0.000968 0.001200 YES Predicted change in Energy=-3.235134D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:45:07 2026, MaxMem= 13421772800 cpu: 17.1 elap: 0.8 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.536215 0.645769 -0.059135 2 6 0 1.677151 -0.739067 -0.138980 3 7 0 0.540609 -1.509522 -0.085477 4 6 0 0.321275 1.346249 0.074292 5 6 0 -0.795825 0.471981 0.122870 6 6 0 -0.680962 -0.900227 0.045412 7 7 0 -2.154747 0.715040 0.246603 8 6 0 -2.745298 -0.490401 0.235409 9 7 0 -1.889722 -1.504627 0.114767 10 6 0 0.681183 -2.963651 -0.168502 11 8 0 2.789909 -1.252568 -0.254240 12 8 0 0.289134 2.578145 0.137169 13 6 0 -2.828074 2.002259 0.366422 14 6 0 2.785571 1.410499 -0.122763 15 1 0 -3.814793 -0.597173 0.318163 16 1 0 1.160140 -3.240917 -1.105947 17 1 0 -0.308718 -3.403606 -0.123214 18 1 0 1.281049 -3.331457 0.662395 19 1 0 -2.630980 2.614103 -0.511589 20 1 0 -2.484753 2.525968 1.256347 21 1 0 -3.896073 1.815836 0.445475 22 1 0 3.294065 1.220694 -1.066303 23 1 0 3.441205 1.126424 0.698297 24 1 0 2.541038 2.462950 -0.046168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.394277 0.000000 3 N 2.374279 1.374114 0.000000 4 C 1.408742 2.496483 2.868634 0.000000 5 C 2.345578 2.766010 2.399128 1.419372 0.000000 6 C 2.704977 2.370795 1.371352 2.460074 1.379183 7 N 3.704250 4.116618 3.510541 2.561015 1.386022 8 C 4.439481 4.445229 3.455251 3.578144 2.176991 9 N 4.048640 3.656919 2.438572 3.607997 2.259127 10 C 3.710923 2.437539 1.463265 4.331711 3.751002 11 O 2.283308 1.230934 2.270210 3.599436 3.996719 12 O 2.308209 3.606487 4.101443 1.233919 2.369234 13 C 4.590009 5.297863 4.887212 3.230184 2.555603 14 C 1.466204 2.418572 3.683445 2.472997 3.710465 15 H 5.506409 5.512764 4.468203 4.576398 3.208644 16 H 4.042718 2.731589 2.103071 4.810275 4.372802 17 H 4.450317 3.323205 2.076135 4.795521 3.913822 18 H 4.050190 2.742187 2.104047 4.811234 4.366994 19 H 4.630828 5.471981 5.219658 3.265964 2.891197 20 H 4.629668 5.470725 5.219050 3.265391 2.890694 21 H 5.579734 6.158728 5.569924 4.259614 3.394342 22 H 2.105936 2.704626 3.999702 3.186566 4.324570 23 H 2.105640 2.700551 3.996995 3.189306 4.325718 24 H 2.076532 3.317805 4.447898 2.487746 3.889368 6 7 8 9 10 6 C 0.000000 7 N 2.195816 0.000000 8 C 2.113183 1.342373 0.000000 9 N 1.353223 2.239317 1.332373 0.000000 10 C 2.481716 4.663430 4.245101 2.969603 0.000000 11 O 3.501553 5.345273 5.608848 4.700920 2.716961 12 O 3.612281 3.075010 4.316643 4.627844 5.564049 13 C 3.624577 1.457620 2.497473 3.638967 6.104202 14 C 4.169483 5.002683 5.859371 5.514776 4.854249 15 H 3.160243 2.117257 1.077992 2.137929 5.104004 16 H 3.192822 5.335491 4.961554 3.715710 1.088613 17 H 2.536515 4.528558 3.814747 2.482404 1.084212 18 H 3.184500 5.324634 4.946250 3.700135 1.088812 19 H 4.057503 2.099545 3.195156 4.231515 6.496111 20 H 4.056949 2.099511 3.195103 4.231189 6.495326 21 H 4.227763 2.069666 2.585950 3.893620 6.646181 22 H 4.640588 5.627518 6.410633 5.974442 5.014174 23 H 4.639594 5.629204 6.411023 5.973418 5.009768 24 H 4.658393 5.019093 6.061924 5.949723 5.737772 11 12 13 14 15 11 O 0.000000 12 O 4.591453 0.000000 13 C 6.522335 3.178236 0.000000 14 C 2.666315 2.768242 5.665906 0.000000 15 H 6.661777 5.192072 2.780825 6.913029 0.000000 16 H 2.708336 6.013774 6.750156 5.024375 5.810975 17 H 3.774337 6.017190 5.984168 5.722782 4.512587 18 H 2.727390 6.015244 6.739512 5.036488 5.793308 19 H 6.663588 2.991528 1.088165 5.562272 3.521674 20 H 6.661926 2.991609 1.088167 5.560803 3.521818 21 H 7.389658 4.265222 1.087025 6.718003 2.417731 22 H 2.651537 3.510076 6.335940 1.088512 7.467078 23 H 2.644072 3.515383 6.338855 1.088437 7.467583 24 H 3.729653 2.262290 5.404611 1.083198 7.063545 16 17 18 19 20 16 H 0.000000 17 H 1.774760 0.000000 18 H 1.774782 1.774753 0.000000 19 H 7.000507 6.461931 7.213314 0.000000 20 H 7.219601 6.465150 6.988811 1.776161 0.000000 21 H 7.317304 6.358859 7.303716 1.775855 1.775845 22 H 4.945825 5.937476 5.269034 6.111911 6.363425 23 H 5.247115 5.937842 4.953813 6.367766 6.114501 24 H 5.963565 6.522540 5.972001 5.195116 5.192214 21 22 23 24 21 H 0.000000 22 H 7.371414 0.000000 23 H 7.373931 1.773231 0.000000 24 H 6.488209 1.775085 1.775059 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.31D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.256254 -1.093887 -0.000083 2 6 0 -1.837641 0.173392 0.000240 3 7 0 -1.005846 1.267150 -0.001077 4 6 0 0.125357 -1.369029 -0.000796 5 6 0 0.905294 -0.183147 -0.000310 6 6 0 0.352747 1.080514 -0.000359 7 7 0 2.276164 0.021233 0.000164 8 6 0 2.448351 1.352518 0.000384 9 7 0 1.307026 2.039974 0.000028 10 6 0 -1.609253 2.600208 -0.000532 11 8 0 -3.061624 0.304017 0.001489 12 8 0 0.553829 -2.526166 -0.001601 13 6 0 3.332421 -0.983246 0.001079 14 6 0 -2.197240 -2.218298 0.000628 15 1 0 3.430969 1.795832 0.000904 16 1 0 -2.236551 2.727964 -0.881017 17 1 0 -0.811309 3.334108 -0.014386 18 1 0 -2.215016 2.738363 0.893603 19 1 0 3.259691 -1.607747 -0.887071 20 1 0 3.258071 -1.607759 0.889090 21 1 0 4.287918 -0.464933 0.001966 22 1 0 -2.825115 -2.182711 -0.887834 23 1 0 -2.829861 -2.177139 0.885383 24 1 0 -1.624274 -3.137541 0.005030 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0725080 0.7020683 0.4277319 Leave Link 202 at Thu Jul 16 12:45:07 2026, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 929.9213788495 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1847 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.24D-11 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 122 GePol: Fraction of low-weight points (<1% of avg) = 6.61% GePol: Cavity surface area = 205.178 Ang**2 GePol: Cavity volume = 185.118 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0080488190 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 929.9294276685 Hartrees. Leave Link 301 at Thu Jul 16 12:45:08 2026, MaxMem= 13421772800 cpu: 1.6 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17770 LenP2D= 41035. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.84D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:45:09 2026, MaxMem= 13421772800 cpu: 27.9 elap: 1.3 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:45:09 2026, MaxMem= 13421772800 cpu: 1.8 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine_water.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000007 0.000011 -0.000023 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Jul 16 12:45:09 2026, MaxMem= 13421772800 cpu: 10.7 elap: 0.4 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 10234227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 1827. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1819 731. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1827. Iteration 1 A^-1*A deviation from orthogonality is 2.76D-14 for 682 636. E= -680.659982374985 DIIS: error= 7.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.659982374985 IErMin= 1 ErrMin= 7.72D-05 ErrMax= 7.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 1.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=4.17D-06 MaxDP=2.40D-04 OVMax= 5.28D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 4.17D-06 CP: 1.00D+00 E= -680.659984554613 Delta-E= -0.000002179628 Rises=F Damp=F DIIS: error= 5.54D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.659984554613 IErMin= 2 ErrMin= 5.54D-06 ErrMax= 5.54D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-08 BMatP= 1.57D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.668D-01 0.107D+01 Coeff: -0.668D-01 0.107D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=2.32D-05 DE=-2.18D-06 OVMax= 6.38D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 2.88D-07 CP: 1.00D+00 1.05D+00 E= -680.659984576073 Delta-E= -0.000000021461 Rises=F Damp=F DIIS: error= 1.66D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -680.659984576073 IErMin= 3 ErrMin= 1.66D-06 ErrMax= 1.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 1.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-01 0.368D+00 0.657D+00 Coeff: -0.250D-01 0.368D+00 0.657D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.70D-07 MaxDP=1.01D-05 DE=-2.15D-08 OVMax= 1.94D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.61D-07 CP: 1.00D+00 1.06D+00 8.32D-01 E= -680.659984576264 Delta-E= -0.000000000190 Rises=F Damp=F DIIS: error= 1.76D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -680.659984576264 IErMin= 3 ErrMin= 1.66D-06 ErrMax= 1.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-09 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-02 0.276D-01 0.488D+00 0.488D+00 Coeff: -0.307D-02 0.276D-01 0.488D+00 0.488D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=8.81D-08 MaxDP=5.41D-06 DE=-1.90D-10 OVMax= 1.03D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.23D-08 CP: 1.00D+00 1.06D+00 9.90D-01 5.81D-01 E= -680.659984577584 Delta-E= -0.000000001321 Rises=F Damp=F DIIS: error= 2.11D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.659984577584 IErMin= 5 ErrMin= 2.11D-07 ErrMax= 2.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-11 BMatP= 1.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-03-0.136D-01 0.170D+00 0.215D+00 0.628D+00 Coeff: 0.268D-03-0.136D-01 0.170D+00 0.215D+00 0.628D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.18D-08 MaxDP=4.76D-07 DE=-1.32D-09 OVMax= 1.67D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 9.50D-09 CP: 1.00D+00 1.06D+00 1.00D+00 6.03D-01 8.65D-01 E= -680.659984577641 Delta-E= -0.000000000057 Rises=F Damp=F DIIS: error= 8.93D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -680.659984577641 IErMin= 6 ErrMin= 8.93D-08 ErrMax= 8.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.60D-12 BMatP= 3.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.419D-03-0.109D-01 0.621D-01 0.904D-01 0.387D+00 0.471D+00 Coeff: 0.419D-03-0.109D-01 0.621D-01 0.904D-01 0.387D+00 0.471D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=4.53D-09 MaxDP=2.38D-07 DE=-5.71D-11 OVMax= 5.49D-07 Error on total polarization charges = 0.05031 SCF Done: E(RB3LYP) = -680.659984578 A.U. after 6 cycles NFock= 6 Conv=0.45D-08 -V/T= 2.0049 KE= 6.773552186201D+02 PE=-3.447939390780D+03 EE= 1.159994759913D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 5.05 (included in total energy above) Leave Link 502 at Thu Jul 16 12:45:56 2026, MaxMem= 13421772800 cpu: 1156.7 elap: 47.0 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17770 LenP2D= 41035. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 258 Leave Link 701 at Thu Jul 16 12:45:58 2026, MaxMem= 13421772800 cpu: 47.8 elap: 2.0 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:45:58 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:46:31 2026, MaxMem= 13421772800 cpu: 817.4 elap: 32.8 (Enter /opt/g16/l716.exe) Dipole = 2.27382942D+00 6.79573219D-01 6.58298149D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000014489 -0.000013659 0.000000630 2 6 -0.000006948 0.000002595 0.000002956 3 7 0.000013453 -0.000003759 0.000003963 4 6 0.000005789 -0.000035701 0.000003429 5 6 -0.000020031 0.000009255 0.000013088 6 6 -0.000009479 0.000003668 -0.000017202 7 7 0.000010728 -0.000005630 -0.000001959 8 6 -0.000008923 0.000003599 -0.000000955 9 7 0.000002619 -0.000002384 0.000006671 10 6 -0.000020902 -0.000007984 0.000007057 11 8 0.000016082 -0.000003070 -0.000002100 12 8 0.000014651 0.000018172 0.000005114 13 6 0.000005119 -0.000000758 -0.000005176 14 6 -0.000006522 0.000023288 0.000006163 15 1 0.000000685 -0.000003681 -0.000000465 16 1 -0.000005728 -0.000004589 -0.000004946 17 1 -0.000004331 -0.000003628 -0.000000920 18 1 0.000003081 0.000009106 -0.000006788 19 1 0.000000568 0.000001748 -0.000001414 20 1 0.000000064 0.000000912 0.000000379 21 1 0.000000178 0.000000494 -0.000000746 22 1 -0.000005979 -0.000003133 0.000006319 23 1 -0.000009264 0.000003785 0.000000299 24 1 0.000010600 0.000011354 -0.000013398 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035701 RMS 0.000009353 Leave Link 716 at Thu Jul 16 12:46:31 2026, MaxMem= 13421772800 cpu: 0.9 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040316 RMS 0.000009168 Search for a local minimum. Step number 19 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .91684D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 DE= -9.39D-08 DEPred=-3.24D-08 R= 2.90D+00 Trust test= 2.90D+00 RLast= 7.87D-03 DXMaxT set to 1.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 Eigenvalues --- 0.00051 0.00145 0.00177 0.00616 0.00942 Eigenvalues --- 0.01143 0.01235 0.01312 0.01532 0.01729 Eigenvalues --- 0.01969 0.02004 0.02629 0.04900 0.05150 Eigenvalues --- 0.07362 0.07393 0.07475 0.07562 0.07593 Eigenvalues --- 0.07740 0.15161 0.15875 0.15941 0.15997 Eigenvalues --- 0.16010 0.16028 0.16075 0.16153 0.16275 Eigenvalues --- 0.16716 0.24351 0.24739 0.24988 0.25013 Eigenvalues --- 0.25056 0.25122 0.25670 0.27691 0.30394 Eigenvalues --- 0.32045 0.33167 0.33678 0.33753 0.33765 Eigenvalues --- 0.33839 0.33845 0.33949 0.34021 0.34149 Eigenvalues --- 0.34376 0.34555 0.34930 0.36252 0.36850 Eigenvalues --- 0.37665 0.40717 0.41071 0.41916 0.43291 Eigenvalues --- 0.46900 0.49110 0.51269 0.52661 0.89341 Eigenvalues --- 0.94550 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-3.56417394D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -9.39D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1466994254D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 8.82D-09 Info= 0 Equed=N FErr= 3.81D-11 BErr= 1.77D-16 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.27D-08 Info= 0 Equed=N FErr= 2.22D-11 BErr= 1.06D-16 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.48D-08 Info= 0 Equed=N FErr= 1.80D-11 BErr= 7.34D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.08D-08 Info= 0 Equed=N FErr= 6.46D-12 BErr= 3.24D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.46D-08 Info= 0 Equed=N FErr= 4.74D-12 BErr= 3.25D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 3.51D-08 Info= 0 Equed=N FErr= 3.48D-12 BErr= 5.21D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 7.85D-08 Info= 0 Equed=N FErr= 1.60D-12 BErr= 3.92D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 9.78D-06 Info= 0 Equed=N FErr= 1.59D-14 BErr= 5.27D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.86608 -1.17814 -0.68794 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00172973 RMS(Int)= 0.00000301 Iteration 2 RMS(Cart)= 0.00000311 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 ITry= 1 IFail=0 DXMaxC= 7.40D-03 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63480 0.00001 0.00005 -0.00006 -0.00001 2.63480 R2 2.66214 -0.00001 0.00011 -0.00004 0.00007 2.66221 R3 2.77072 0.00001 -0.00003 0.00004 0.00001 2.77073 R4 2.59670 0.00003 0.00002 0.00004 0.00005 2.59675 R5 2.32613 0.00002 -0.00008 0.00005 -0.00002 2.32610 R6 2.59148 0.00001 -0.00009 0.00006 -0.00003 2.59145 R7 2.76517 0.00000 -0.00001 0.00002 0.00001 2.76518 R8 2.68222 0.00000 -0.00003 0.00002 -0.00001 2.68221 R9 2.33177 0.00002 -0.00011 0.00008 -0.00004 2.33173 R10 2.60628 -0.00001 0.00001 -0.00001 -0.00000 2.60628 R11 2.61920 -0.00001 0.00011 -0.00007 0.00004 2.61924 R12 2.55722 -0.00000 0.00001 -0.00000 0.00001 2.55723 R13 2.53672 0.00000 -0.00003 0.00002 -0.00001 2.53671 R14 2.75450 -0.00000 0.00005 -0.00003 0.00002 2.75452 R15 2.51782 0.00000 -0.00002 0.00001 -0.00001 2.51781 R16 2.03711 -0.00000 0.00001 -0.00001 0.00000 2.03711 R17 2.05718 0.00000 0.00001 0.00003 0.00004 2.05722 R18 2.04886 0.00000 0.00002 -0.00001 0.00001 2.04887 R19 2.05756 -0.00001 -0.00004 -0.00001 -0.00005 2.05750 R20 2.05633 0.00000 -0.00001 0.00001 -0.00000 2.05633 R21 2.05634 0.00000 -0.00001 0.00001 -0.00000 2.05633 R22 2.05418 0.00000 -0.00001 0.00001 -0.00000 2.05418 R23 2.05699 -0.00001 -0.00007 -0.00000 -0.00008 2.05691 R24 2.05685 -0.00001 0.00006 -0.00002 0.00005 2.05690 R25 2.04695 0.00001 0.00003 -0.00002 0.00001 2.04696 A1 2.19749 -0.00000 0.00007 -0.00004 0.00003 2.19752 A2 2.01465 0.00004 0.00015 -0.00002 0.00013 2.01478 A3 2.07104 -0.00004 -0.00022 0.00006 -0.00016 2.07088 A4 2.06129 -0.00001 -0.00006 0.00001 -0.00006 2.06123 A5 2.10724 -0.00000 0.00017 -0.00013 0.00005 2.10728 A6 2.11466 0.00001 -0.00011 0.00012 0.00001 2.11467 A7 2.08446 0.00000 0.00003 0.00001 0.00004 2.08449 A8 2.06635 0.00003 -0.00008 0.00011 0.00003 2.06639 A9 2.13237 -0.00003 0.00005 -0.00012 -0.00007 2.13230 A10 1.95598 0.00002 -0.00012 0.00011 -0.00002 1.95597 A11 2.12200 -0.00003 -0.00003 -0.00005 -0.00007 2.12193 A12 2.20520 0.00001 0.00015 -0.00006 0.00009 2.20529 A13 2.14763 -0.00001 0.00009 -0.00008 0.00000 2.14763 A14 2.30055 0.00001 -0.00006 0.00008 0.00001 2.30057 A15 1.83501 0.00000 -0.00002 0.00001 -0.00002 1.83499 A16 2.11952 0.00000 -0.00000 0.00001 0.00000 2.11953 A17 2.21697 -0.00001 -0.00002 0.00000 -0.00002 2.21695 A18 1.94669 0.00000 0.00002 -0.00001 0.00002 1.94671 A19 1.84742 0.00000 -0.00004 0.00003 -0.00001 1.84741 A20 2.23332 -0.00001 0.00011 -0.00007 0.00004 2.23335 A21 2.20245 0.00000 -0.00007 0.00004 -0.00003 2.20242 A22 1.98430 -0.00001 0.00007 -0.00005 0.00002 1.98432 A23 2.12324 0.00001 -0.00018 0.00012 -0.00006 2.12318 A24 2.17565 -0.00000 0.00012 -0.00007 0.00004 2.17569 A25 1.81136 -0.00000 -0.00003 0.00002 -0.00001 1.81134 A26 1.92222 0.00000 0.00018 -0.00002 0.00016 1.92238 A27 1.88932 0.00000 0.00003 -0.00000 0.00002 1.88935 A28 1.92338 -0.00001 -0.00014 -0.00003 -0.00017 1.92321 A29 1.91168 -0.00001 -0.00006 -0.00001 -0.00007 1.91161 A30 1.90574 0.00000 0.00008 -0.00004 0.00004 1.90578 A31 1.91141 0.00001 -0.00008 0.00010 0.00002 1.91142 A32 1.92468 0.00000 -0.00005 0.00001 -0.00004 1.92464 A33 1.92463 0.00000 0.00003 0.00001 0.00004 1.92467 A34 1.88428 -0.00000 -0.00006 0.00002 -0.00004 1.88425 A35 1.90935 -0.00000 0.00002 0.00000 0.00002 1.90937 A36 1.91035 -0.00000 0.00002 -0.00002 0.00000 1.91035 A37 1.91033 0.00000 0.00004 -0.00002 0.00002 1.91035 A38 1.92274 -0.00001 -0.00016 -0.00005 -0.00021 1.92253 A39 1.92241 -0.00001 0.00021 -0.00005 0.00016 1.92257 A40 1.88739 0.00002 0.00007 0.00007 0.00014 1.88753 A41 1.90390 0.00001 -0.00006 0.00004 -0.00002 1.90389 A42 1.91365 -0.00001 0.00008 -0.00006 0.00002 1.91367 A43 1.91371 -0.00000 -0.00014 0.00005 -0.00009 1.91362 D1 0.00075 0.00000 0.00022 0.00001 0.00023 0.00098 D2 -3.14101 -0.00000 0.00031 -0.00003 0.00028 -3.14073 D3 -3.14103 0.00000 -0.00026 0.00022 -0.00003 -3.14106 D4 0.00040 0.00000 -0.00017 0.00018 0.00001 0.00041 D5 0.00066 -0.00000 -0.00143 0.00030 -0.00113 -0.00047 D6 -3.14106 -0.00000 -0.00147 0.00024 -0.00123 3.14090 D7 -3.14074 -0.00001 -0.00094 0.00008 -0.00086 3.14158 D8 0.00073 -0.00000 -0.00098 0.00002 -0.00096 -0.00023 D9 1.05507 -0.00001 -0.00352 -0.00028 -0.00380 1.05127 D10 -1.04599 -0.00000 -0.00348 -0.00027 -0.00374 -1.04973 D11 -3.13699 -0.00001 -0.00347 -0.00034 -0.00381 -3.14080 D12 -2.08670 -0.00001 -0.00396 -0.00009 -0.00404 -2.09074 D13 2.09543 -0.00000 -0.00392 -0.00007 -0.00399 2.09144 D14 0.00443 -0.00001 -0.00391 -0.00015 -0.00406 0.00037 D15 -0.00192 -0.00000 0.00057 -0.00009 0.00048 -0.00144 D16 -3.14142 -0.00000 0.00010 -0.00007 0.00003 -3.14140 D17 3.13984 0.00000 0.00048 -0.00005 0.00043 3.14028 D18 0.00034 0.00000 0.00001 -0.00002 -0.00002 0.00032 D19 0.00167 -0.00000 -0.00000 -0.00017 -0.00017 0.00151 D20 -3.14023 0.00000 0.00031 0.00005 0.00036 -3.13987 D21 3.14110 0.00000 0.00049 -0.00019 0.00030 3.14140 D22 -0.00081 0.00000 0.00080 0.00003 0.00083 0.00002 D23 -1.03971 -0.00000 -0.00366 -0.00020 -0.00387 -1.04357 D24 -3.12931 -0.00000 -0.00371 -0.00018 -0.00389 -3.13320 D25 1.06393 -0.00001 -0.00354 -0.00029 -0.00383 1.06010 D26 2.10403 -0.00000 -0.00415 -0.00018 -0.00433 2.09970 D27 0.01443 -0.00000 -0.00420 -0.00015 -0.00435 0.01008 D28 -2.07552 -0.00001 -0.00403 -0.00026 -0.00429 -2.07981 D29 -0.00095 0.00000 0.00199 -0.00056 0.00143 0.00048 D30 3.14075 0.00001 -0.00082 0.00058 -0.00024 3.14051 D31 3.14077 0.00000 0.00203 -0.00050 0.00153 -3.14089 D32 -0.00071 0.00000 -0.00078 0.00064 -0.00014 -0.00085 D33 -0.00016 -0.00000 -0.00140 0.00053 -0.00087 -0.00103 D34 -3.14148 -0.00000 -0.00167 0.00034 -0.00133 3.14037 D35 3.14135 -0.00000 0.00077 -0.00035 0.00042 -3.14142 D36 0.00002 -0.00000 0.00050 -0.00054 -0.00004 -0.00002 D37 3.14151 -0.00000 0.00189 -0.00052 0.00137 -3.14031 D38 -0.00068 0.00000 0.00294 -0.00072 0.00222 0.00154 D39 0.00002 0.00000 -0.00055 0.00047 -0.00008 -0.00007 D40 3.14101 0.00000 0.00050 0.00027 0.00077 -3.14141 D41 -3.14136 0.00000 -0.00052 0.00018 -0.00034 3.14149 D42 -0.00005 0.00000 -0.00023 0.00038 0.00014 0.00009 D43 -0.00005 -0.00000 0.00045 -0.00026 0.00019 0.00013 D44 3.14144 -0.00000 0.00061 -0.00029 0.00032 -3.14143 D45 -3.14106 -0.00000 -0.00057 -0.00007 -0.00064 3.14148 D46 0.00043 -0.00000 -0.00041 -0.00010 -0.00051 -0.00008 D47 1.05595 -0.00000 -0.00143 0.00013 -0.00129 1.05466 D48 -1.05458 -0.00000 -0.00143 0.00012 -0.00131 -1.05589 D49 -3.14088 -0.00000 -0.00147 0.00013 -0.00134 3.14096 D50 -2.08636 0.00000 -0.00018 -0.00010 -0.00028 -2.08664 D51 2.08629 0.00000 -0.00018 -0.00012 -0.00030 2.08599 D52 -0.00001 0.00000 -0.00022 -0.00011 -0.00032 -0.00033 D53 0.00007 -0.00000 -0.00014 -0.00006 -0.00021 -0.00014 D54 -3.14142 -0.00000 -0.00031 -0.00003 -0.00034 3.14142 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.007401 0.001800 NO RMS Displacement 0.001730 0.001200 NO Predicted change in Energy=-1.728799D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:46:33 2026, MaxMem= 13421772800 cpu: 25.2 elap: 1.1 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.536311 0.645698 -0.058886 2 6 0 1.677223 -0.739114 -0.139130 3 7 0 0.540623 -1.509530 -0.085561 4 6 0 0.321414 1.346189 0.075273 5 6 0 -0.795784 0.471990 0.122675 6 6 0 -0.680936 -0.900217 0.045202 7 7 0 -2.154693 0.715024 0.246816 8 6 0 -2.745220 -0.490425 0.235708 9 7 0 -1.889664 -1.504647 0.114979 10 6 0 0.681043 -2.963659 -0.168957 11 8 0 2.789921 -1.252637 -0.254733 12 8 0 0.289523 2.577989 0.139737 13 6 0 -2.828136 2.002256 0.365945 14 6 0 2.785562 1.410607 -0.122538 15 1 0 -3.814721 -0.597146 0.318473 16 1 0 1.156223 -3.241169 -1.108273 17 1 0 -0.308602 -3.403759 -0.119565 18 1 0 1.284296 -3.331093 0.659614 19 1 0 -2.630409 2.613922 -0.512045 20 1 0 -2.485495 2.526141 1.256026 21 1 0 -3.896181 1.815785 0.444224 22 1 0 3.295610 1.218025 -1.064628 23 1 0 3.439962 1.129221 0.700464 24 1 0 2.540730 2.463250 -0.049519 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.394274 0.000000 3 N 2.374261 1.374143 0.000000 4 C 1.408780 2.496532 2.868632 0.000000 5 C 2.345592 2.766058 2.399118 1.419366 0.000000 6 C 2.704971 2.370832 1.371338 2.460071 1.379182 7 N 3.704290 4.116679 3.510533 2.561035 1.386041 8 C 4.439490 4.445262 3.455222 3.578147 2.176999 9 N 4.048644 3.656951 2.438552 3.608006 2.259143 10 C 3.710937 2.437594 1.463272 4.331717 3.750967 11 O 2.283325 1.230922 2.270232 3.599490 3.996755 12 O 2.308177 3.606473 4.101417 1.233898 2.369264 13 C 4.590112 5.297969 4.887232 3.230260 2.555651 14 C 1.466208 2.418676 3.683520 2.472914 3.710413 15 H 5.506415 5.512803 4.468189 4.576386 3.208640 16 H 4.043936 2.733305 2.103207 4.810566 4.371855 17 H 4.450335 3.323283 2.076161 4.795507 3.913752 18 H 4.049027 2.740573 2.103908 4.810983 4.367892 19 H 4.630422 5.471527 5.219213 3.265784 2.890777 20 H 4.630333 5.471432 5.219568 3.265762 2.891219 21 H 5.579802 6.158786 5.569886 4.259666 3.394355 22 H 2.105756 2.702983 3.998510 3.187733 4.325015 23 H 2.105777 2.702378 3.998376 3.187991 4.325198 24 H 2.076642 3.317953 4.448000 2.487722 3.889356 6 7 8 9 10 6 C 0.000000 7 N 2.195816 0.000000 8 C 2.113171 1.342369 0.000000 9 N 1.353229 2.239322 1.332366 0.000000 10 C 2.481662 4.663365 4.244988 2.969490 0.000000 11 O 3.501572 5.345320 5.608858 4.700926 2.717042 12 O 3.612291 3.075109 4.316717 4.627893 5.564031 13 C 3.624596 1.457630 2.497458 3.638968 6.104161 14 C 4.169490 5.002636 5.859336 5.514785 4.854416 15 H 3.160244 2.117219 1.077994 2.137946 5.103907 16 H 3.191507 5.333844 4.959248 3.713392 1.088634 17 H 2.536435 4.528427 3.814557 2.482215 1.084217 18 H 3.185718 5.326172 4.948342 3.702236 1.088784 19 H 4.057110 2.099521 3.195197 4.231368 6.495601 20 H 4.057395 2.099543 3.195024 4.231342 6.495802 21 H 4.227729 2.069645 2.585884 3.893557 6.646056 22 H 4.640214 5.628383 6.411030 5.974235 5.012451 23 H 4.640020 5.628279 6.410596 5.973690 5.011905 24 H 4.658434 5.019074 6.061916 5.949761 5.737947 11 12 13 14 15 11 O 0.000000 12 O 4.591437 0.000000 13 C 6.522434 3.178434 0.000000 14 C 2.666527 2.767992 5.665887 0.000000 15 H 6.661796 5.192133 2.780736 6.912980 0.000000 16 H 2.711412 6.014258 6.748478 5.026474 5.808335 17 H 3.774446 6.017167 5.984043 5.722935 4.512408 18 H 2.724503 6.014740 6.741139 5.034807 5.795759 19 H 6.663067 2.992008 1.088163 5.561692 3.521833 20 H 6.662700 2.991574 1.088165 5.561375 3.521472 21 H 7.389704 4.265418 1.087023 6.717967 2.417578 22 H 2.648740 3.512343 6.337336 1.088472 7.467571 23 H 2.647301 3.512636 6.337441 1.088463 7.467040 24 H 3.729883 2.262060 5.404614 1.083204 7.063512 16 17 18 19 20 16 H 0.000000 17 H 1.774738 0.000000 18 H 1.774800 1.774746 0.000000 19 H 6.998297 6.461990 7.213938 0.000000 20 H 7.218995 6.464892 6.991010 1.776170 0.000000 21 H 7.315041 6.358634 7.305758 1.775853 1.775856 22 H 4.946038 5.936697 5.264302 6.113230 6.365358 23 H 5.252362 5.939031 4.954086 6.365840 6.113189 24 H 5.964748 6.522683 5.971257 5.193968 5.193394 21 22 23 24 21 H 0.000000 22 H 7.372640 0.000000 23 H 7.372655 1.773210 0.000000 24 H 6.488206 1.775071 1.775029 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.01D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.256336 -1.093827 -0.000246 2 6 0 -1.837697 0.173461 0.000058 3 7 0 -1.005801 1.267178 -0.000938 4 6 0 0.125299 -1.369043 -0.000375 5 6 0 0.905271 -0.183191 -0.000781 6 6 0 0.352769 1.080489 -0.000466 7 7 0 2.276164 0.021167 0.000089 8 6 0 2.448367 1.352444 0.000759 9 7 0 1.307071 2.039934 0.000564 10 6 0 -1.609065 2.600309 -0.000372 11 8 0 -3.061660 0.304163 0.001060 12 8 0 0.553622 -2.526214 0.000082 13 6 0 3.332445 -0.983301 -0.000026 14 6 0 -2.197195 -2.218349 0.000159 15 1 0 3.431020 1.795687 0.001359 16 1 0 -2.233092 2.729810 -0.882949 17 1 0 -0.811008 3.334160 -0.009950 18 1 0 -2.218070 2.736838 0.891773 19 1 0 3.259002 -1.607589 -0.888264 20 1 0 3.258836 -1.608010 0.887906 21 1 0 4.287912 -0.464936 0.000184 22 1 0 -2.827332 -2.180400 -0.886554 23 1 0 -2.827571 -2.179610 0.886656 24 1 0 -1.624244 -3.137619 0.000682 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0724778 0.7020719 0.4277284 Leave Link 202 at Thu Jul 16 12:46:33 2026, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 929.9182735408 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1847 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.15D-09 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 123 GePol: Fraction of low-weight points (<1% of avg) = 6.66% GePol: Cavity surface area = 205.179 Ang**2 GePol: Cavity volume = 185.119 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0080491786 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 929.9263227194 Hartrees. Leave Link 301 at Thu Jul 16 12:46:33 2026, MaxMem= 13421772800 cpu: 1.7 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17770 LenP2D= 41035. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.84D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:46:34 2026, MaxMem= 13421772800 cpu: 36.7 elap: 1.6 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:46:34 2026, MaxMem= 13421772800 cpu: 1.6 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine_water.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000029 0.000001 0.000016 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Jul 16 12:46:35 2026, MaxMem= 13421772800 cpu: 11.3 elap: 0.5 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 10234227. Iteration 1 A*A^-1 deviation from unit magnitude is 4.22D-15 for 1841. Iteration 1 A*A^-1 deviation from orthogonality is 2.13D-15 for 1841 1455. Iteration 1 A^-1*A deviation from unit magnitude is 4.44D-15 for 1841. Iteration 1 A^-1*A deviation from orthogonality is 9.69D-15 for 681 635. E= -680.659977064998 DIIS: error= 9.84D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.659977064998 IErMin= 1 ErrMin= 9.84D-05 ErrMax= 9.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.52D-06 BMatP= 5.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=8.94D-06 MaxDP=4.71D-04 OVMax= 7.58D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 8.94D-06 CP: 1.00D+00 E= -680.659984673200 Delta-E= -0.000007608202 Rises=F Damp=F DIIS: error= 7.78D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.659984673200 IErMin= 2 ErrMin= 7.78D-06 ErrMax= 7.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.12D-08 BMatP= 5.52D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.657D-01 0.107D+01 Coeff: -0.657D-01 0.107D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=7.28D-07 MaxDP=3.39D-05 DE=-7.61D-06 OVMax= 9.09D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 5.38D-07 CP: 1.00D+00 1.05D+00 E= -680.659984751736 Delta-E= -0.000000078536 Rises=F Damp=F DIIS: error= 2.06D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -680.659984751736 IErMin= 3 ErrMin= 2.06D-06 ErrMax= 2.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.20D-09 BMatP= 4.12D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-01 0.259D+00 0.759D+00 Coeff: -0.178D-01 0.259D+00 0.759D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=1.09D-05 DE=-7.85D-08 OVMax= 2.58D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.05D-07 CP: 1.00D+00 1.06D+00 1.00D+00 E= -680.659984750790 Delta-E= 0.000000000945 Rises=F Damp=F DIIS: error= 2.89D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -680.659984751736 IErMin= 3 ErrMin= 2.06D-06 ErrMax= 2.89D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.91D-09 BMatP= 4.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-02 0.546D-01 0.535D+00 0.415D+00 Coeff: -0.469D-02 0.546D-01 0.535D+00 0.415D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=7.04D-06 DE= 9.45D-10 OVMax= 1.59D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.88D-08 CP: 1.00D+00 1.06D+00 1.07D+00 5.56D-01 E= -680.659984755012 Delta-E= -0.000000004222 Rises=F Damp=F DIIS: error= 3.17D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.659984755012 IErMin= 5 ErrMin= 3.17D-07 ErrMax= 3.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 4.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-03-0.155D-01 0.111D+00 0.163D+00 0.740D+00 Coeff: 0.476D-03-0.155D-01 0.111D+00 0.163D+00 0.740D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.37D-08 MaxDP=1.07D-06 DE=-4.22D-09 OVMax= 2.34D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.32D-08 CP: 1.00D+00 1.06D+00 1.09D+00 6.21D-01 8.47D-01 E= -680.659984755072 Delta-E= -0.000000000060 Rises=F Damp=F DIIS: error= 1.52D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -680.659984755072 IErMin= 6 ErrMin= 1.52D-07 ErrMax= 1.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-11 BMatP= 1.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.433D-03-0.112D-01 0.521D-01 0.877D-01 0.451D+00 0.420D+00 Coeff: 0.433D-03-0.112D-01 0.521D-01 0.877D-01 0.451D+00 0.420D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.85D-09 MaxDP=3.33D-07 DE=-6.03D-11 OVMax= 7.90D-07 Error on total polarization charges = 0.05031 SCF Done: E(RB3LYP) = -680.659984755 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0049 KE= 6.773552035383D+02 PE=-3.447933258093D+03 EE= 1.159991747081D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 5.05 (included in total energy above) Leave Link 502 at Thu Jul 16 12:47:23 2026, MaxMem= 13421772800 cpu: 1175.5 elap: 47.7 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17770 LenP2D= 41035. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 258 Leave Link 701 at Thu Jul 16 12:47:25 2026, MaxMem= 13421772800 cpu: 48.0 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:47:25 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:47:53 2026, MaxMem= 13421772800 cpu: 714.8 elap: 28.6 (Enter /opt/g16/l716.exe) Dipole = 2.27422058D+00 6.79371873D-01-1.50856254D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000004333 0.000018595 -0.000003135 2 6 -0.000033611 0.000011829 -0.000003792 3 7 0.000025112 -0.000011731 0.000006070 4 6 0.000025241 -0.000067484 -0.000003885 5 6 -0.000037511 0.000016946 0.000037879 6 6 -0.000006871 0.000006062 0.000005784 7 7 0.000019520 -0.000002534 -0.000014998 8 6 -0.000018097 0.000011332 -0.000000549 9 7 0.000004465 0.000002166 -0.000018321 10 6 -0.000017892 -0.000005485 0.000012831 11 8 0.000027250 -0.000004932 -0.000000475 12 8 -0.000007994 0.000038215 -0.000007845 13 6 0.000012231 -0.000010503 0.000002293 14 6 0.000012172 -0.000001064 0.000006257 15 1 0.000001848 -0.000009600 0.000000734 16 1 0.000003016 -0.000005330 -0.000007012 17 1 -0.000002563 0.000002144 0.000000057 18 1 0.000003551 0.000005961 -0.000008039 19 1 0.000000151 0.000002561 -0.000001613 20 1 0.000000880 0.000003456 0.000001248 21 1 -0.000001736 0.000003851 0.000000852 22 1 -0.000000255 -0.000000909 -0.000000982 23 1 -0.000004171 -0.000001817 0.000002125 24 1 -0.000000403 -0.000001730 -0.000005487 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067484 RMS 0.000014942 Leave Link 716 at Thu Jul 16 12:47:53 2026, MaxMem= 13421772800 cpu: 0.9 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038058 RMS 0.000007193 Search for a local minimum. Step number 20 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .71931D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 DE= -1.77D-07 DEPred=-1.73D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.48D-02 DXMaxT set to 1.00D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 0 Eigenvalues --- 0.00048 0.00131 0.00168 0.00602 0.00943 Eigenvalues --- 0.01134 0.01263 0.01312 0.01642 0.01783 Eigenvalues --- 0.01968 0.02047 0.02653 0.04907 0.05219 Eigenvalues --- 0.07378 0.07397 0.07463 0.07550 0.07592 Eigenvalues --- 0.07743 0.15226 0.15859 0.15953 0.15994 Eigenvalues --- 0.16009 0.16030 0.16076 0.16159 0.16288 Eigenvalues --- 0.16707 0.24295 0.24740 0.24984 0.25044 Eigenvalues --- 0.25055 0.25126 0.25683 0.27281 0.30454 Eigenvalues --- 0.32442 0.33214 0.33678 0.33753 0.33763 Eigenvalues --- 0.33842 0.33853 0.33952 0.34056 0.34159 Eigenvalues --- 0.34392 0.34641 0.35008 0.36244 0.36931 Eigenvalues --- 0.37676 0.40738 0.41169 0.42071 0.43335 Eigenvalues --- 0.47751 0.49118 0.51266 0.52658 0.88882 Eigenvalues --- 0.94617 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-6.65636661D-08. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.77D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5792841406D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 9.60D-09 Info= 0 Equed=N FErr= 5.00D-11 BErr= 8.28D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.13D-08 Info= 0 Equed=N FErr= 1.18D-11 BErr= 7.99D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.90D-08 Info= 0 Equed=N FErr= 1.27D-11 BErr= 1.08D-16 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.19D-08 Info= 0 Equed=N FErr= 1.02D-11 BErr= 4.01D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.70D-08 Info= 0 Equed=N FErr= 8.37D-12 BErr= 4.23D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 4.66D-08 Info= 0 Equed=N FErr= 3.72D-12 BErr= 4.54D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 6.98D-08 Info= 0 Equed=N FErr= 2.48D-12 BErr= 8.06D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 2.78D-06 Info= 0 Equed=N FErr= 5.07D-14 BErr= 7.52D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04122 0.61021 -0.65143 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00071345 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000080 RMS(Int)= 0.00000006 ITry= 1 IFail=0 DXMaxC= 4.46D-03 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63480 -0.00000 0.00001 -0.00001 -0.00000 2.63479 R2 2.66221 -0.00001 0.00003 -0.00004 -0.00002 2.66219 R3 2.77073 0.00000 -0.00001 0.00002 0.00001 2.77074 R4 2.59675 0.00000 -0.00003 0.00002 -0.00000 2.59675 R5 2.32610 0.00003 -0.00002 0.00004 0.00002 2.32613 R6 2.59145 0.00002 -0.00001 0.00002 0.00001 2.59146 R7 2.76518 0.00000 0.00001 0.00000 0.00001 2.76519 R8 2.68221 0.00000 -0.00000 -0.00000 -0.00000 2.68221 R9 2.33173 0.00004 -0.00002 0.00005 0.00002 2.33175 R10 2.60628 -0.00000 0.00001 -0.00001 0.00000 2.60628 R11 2.61924 -0.00002 0.00003 -0.00005 -0.00002 2.61921 R12 2.55723 -0.00000 0.00001 -0.00001 -0.00001 2.55723 R13 2.53671 0.00001 -0.00000 0.00001 0.00001 2.53671 R14 2.75452 -0.00001 0.00001 -0.00001 -0.00000 2.75452 R15 2.51781 0.00001 -0.00000 0.00001 0.00000 2.51781 R16 2.03711 -0.00000 0.00000 -0.00000 -0.00000 2.03711 R17 2.05722 0.00001 0.00002 0.00002 0.00004 2.05726 R18 2.04887 0.00000 -0.00001 0.00001 0.00000 2.04887 R19 2.05750 -0.00001 -0.00001 -0.00002 -0.00004 2.05747 R20 2.05633 0.00000 -0.00000 0.00000 0.00000 2.05633 R21 2.05633 0.00000 -0.00000 0.00000 0.00000 2.05633 R22 2.05418 0.00000 -0.00000 0.00000 0.00000 2.05418 R23 2.05691 0.00000 -0.00001 0.00001 -0.00000 2.05691 R24 2.05690 -0.00000 0.00001 -0.00001 -0.00000 2.05689 R25 2.04696 -0.00000 0.00000 -0.00000 -0.00000 2.04696 A1 2.19752 -0.00001 0.00001 -0.00002 -0.00001 2.19751 A2 2.01478 -0.00000 0.00003 -0.00001 0.00002 2.01480 A3 2.07088 0.00001 -0.00004 0.00003 -0.00001 2.07088 A4 2.06123 0.00000 0.00000 0.00000 0.00000 2.06124 A5 2.10728 -0.00001 0.00007 -0.00007 -0.00000 2.10728 A6 2.11467 0.00001 -0.00007 0.00007 -0.00000 2.11467 A7 2.08449 -0.00000 0.00000 -0.00001 -0.00000 2.08449 A8 2.06639 0.00002 -0.00005 0.00008 0.00003 2.06642 A9 2.13230 -0.00001 0.00005 -0.00007 -0.00003 2.13227 A10 1.95597 0.00002 -0.00003 0.00005 0.00003 1.95599 A11 2.12193 -0.00000 -0.00001 0.00000 -0.00001 2.12192 A12 2.20529 -0.00002 0.00004 -0.00006 -0.00002 2.20528 A13 2.14763 -0.00001 0.00002 -0.00004 -0.00002 2.14761 A14 2.30057 0.00001 -0.00002 0.00003 0.00002 2.30058 A15 1.83499 0.00001 -0.00000 0.00001 0.00000 1.83499 A16 2.11953 0.00000 -0.00000 0.00001 0.00000 2.11953 A17 2.21695 0.00000 0.00000 -0.00001 -0.00000 2.21694 A18 1.94671 -0.00000 -0.00000 -0.00000 -0.00000 1.94671 A19 1.84741 0.00000 -0.00001 0.00001 0.00000 1.84742 A20 2.23335 -0.00001 0.00002 -0.00005 -0.00002 2.23333 A21 2.20242 0.00001 -0.00001 0.00003 0.00002 2.20244 A22 1.98432 -0.00001 0.00001 -0.00002 -0.00000 1.98432 A23 2.12318 0.00002 -0.00003 0.00006 0.00003 2.12321 A24 2.17569 -0.00001 0.00002 -0.00004 -0.00002 2.17566 A25 1.81134 0.00000 -0.00000 0.00000 -0.00000 1.81134 A26 1.92238 0.00000 0.00008 0.00002 0.00010 1.92248 A27 1.88935 -0.00000 -0.00001 0.00001 -0.00000 1.88934 A28 1.92321 -0.00001 -0.00005 -0.00006 -0.00011 1.92310 A29 1.91161 0.00000 -0.00002 0.00001 -0.00001 1.91159 A30 1.90578 -0.00000 0.00001 -0.00003 -0.00002 1.90577 A31 1.91142 0.00001 -0.00000 0.00005 0.00005 1.91147 A32 1.92464 0.00000 -0.00002 0.00001 -0.00001 1.92463 A33 1.92467 0.00000 0.00002 -0.00000 0.00001 1.92468 A34 1.88425 0.00000 -0.00001 0.00002 0.00001 1.88426 A35 1.90937 -0.00000 0.00001 -0.00001 0.00000 1.90937 A36 1.91035 -0.00000 -0.00000 -0.00001 -0.00001 1.91034 A37 1.91035 -0.00000 0.00001 -0.00001 -0.00001 1.91034 A38 1.92253 -0.00000 -0.00002 0.00001 -0.00001 1.92252 A39 1.92257 -0.00000 0.00003 -0.00005 -0.00001 1.92256 A40 1.88753 -0.00000 0.00000 0.00000 0.00001 1.88754 A41 1.90389 0.00000 -0.00001 0.00003 0.00001 1.90390 A42 1.91367 -0.00000 0.00002 -0.00002 -0.00001 1.91367 A43 1.91362 0.00000 -0.00003 0.00003 0.00001 1.91362 D1 0.00098 0.00000 -0.00022 0.00003 -0.00019 0.00079 D2 -3.14073 0.00000 -0.00016 0.00001 -0.00016 -3.14089 D3 -3.14106 0.00000 -0.00019 0.00008 -0.00011 -3.14118 D4 0.00041 0.00000 -0.00014 0.00006 -0.00008 0.00033 D5 -0.00047 0.00000 -0.00020 0.00015 -0.00005 -0.00052 D6 3.14090 0.00001 -0.00019 0.00028 0.00009 3.14099 D7 3.14158 0.00000 -0.00022 0.00010 -0.00013 3.14146 D8 -0.00023 0.00001 -0.00022 0.00023 0.00001 -0.00022 D9 1.05127 -0.00000 -0.00002 -0.00018 -0.00019 1.05107 D10 -1.04973 -0.00000 -0.00001 -0.00018 -0.00020 -1.04993 D11 -3.14080 -0.00000 -0.00001 -0.00020 -0.00020 -3.14100 D12 -2.09074 -0.00000 0.00001 -0.00013 -0.00012 -2.09087 D13 2.09144 -0.00000 0.00001 -0.00014 -0.00013 2.09132 D14 0.00037 -0.00000 0.00002 -0.00015 -0.00013 0.00024 D15 -0.00144 -0.00000 0.00038 -0.00002 0.00036 -0.00108 D16 -3.14140 -0.00000 0.00002 -0.00008 -0.00006 -3.14145 D17 3.14028 0.00000 0.00033 -0.00000 0.00032 3.14060 D18 0.00032 -0.00000 -0.00003 -0.00006 -0.00009 0.00023 D19 0.00151 -0.00000 -0.00012 -0.00018 -0.00029 0.00121 D20 -3.13987 -0.00001 -0.00005 -0.00039 -0.00043 -3.14031 D21 3.14140 -0.00000 0.00025 -0.00011 0.00014 3.14154 D22 0.00002 -0.00001 0.00033 -0.00033 -0.00000 0.00002 D23 -1.04357 -0.00000 -0.00197 -0.00009 -0.00205 -1.04562 D24 -3.13320 -0.00000 -0.00198 -0.00011 -0.00209 -3.13529 D25 1.06010 -0.00000 -0.00194 -0.00014 -0.00208 1.05802 D26 2.09970 -0.00000 -0.00233 -0.00015 -0.00248 2.09722 D27 0.01008 -0.00000 -0.00235 -0.00017 -0.00252 0.00756 D28 -2.07981 -0.00001 -0.00231 -0.00020 -0.00251 -2.08232 D29 0.00048 -0.00000 0.00047 -0.00035 0.00012 0.00060 D30 3.14051 0.00000 -0.00021 0.00030 0.00008 3.14060 D31 -3.14089 -0.00001 0.00047 -0.00049 -0.00002 -3.14091 D32 -0.00085 -0.00000 -0.00022 0.00016 -0.00006 -0.00091 D33 -0.00103 0.00000 -0.00034 0.00038 0.00004 -0.00099 D34 3.14037 0.00001 -0.00040 0.00057 0.00016 3.14054 D35 -3.14142 -0.00000 0.00019 -0.00012 0.00007 -3.14135 D36 -0.00002 0.00000 0.00013 0.00007 0.00019 0.00018 D37 -3.14031 -0.00001 0.00046 -0.00060 -0.00013 -3.14044 D38 0.00154 -0.00001 0.00075 -0.00063 0.00012 0.00166 D39 -0.00007 -0.00000 -0.00013 -0.00004 -0.00017 -0.00023 D40 -3.14141 -0.00000 0.00015 -0.00007 0.00009 -3.14132 D41 3.14149 0.00000 -0.00013 0.00013 -0.00001 3.14148 D42 0.00009 -0.00000 -0.00007 -0.00007 -0.00013 -0.00004 D43 0.00013 -0.00000 0.00010 -0.00000 0.00010 0.00023 D44 -3.14143 -0.00000 0.00012 -0.00004 0.00008 -3.14134 D45 3.14148 -0.00000 -0.00018 0.00002 -0.00015 3.14133 D46 -0.00008 -0.00000 -0.00016 -0.00001 -0.00017 -0.00024 D47 1.05466 0.00000 -0.00042 0.00026 -0.00017 1.05449 D48 -1.05589 0.00000 -0.00043 0.00026 -0.00017 -1.05607 D49 3.14096 0.00000 -0.00044 0.00026 -0.00018 3.14079 D50 -2.08664 -0.00000 -0.00008 0.00022 0.00014 -2.08650 D51 2.08599 0.00000 -0.00009 0.00022 0.00013 2.08613 D52 -0.00033 0.00000 -0.00010 0.00023 0.00013 -0.00020 D53 -0.00014 0.00000 -0.00002 0.00004 0.00002 -0.00012 D54 3.14142 0.00000 -0.00004 0.00008 0.00003 3.14145 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.004460 0.001800 NO RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-3.251640D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:47:54 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.536328 0.645690 -0.058713 2 6 0 1.677231 -0.739114 -0.139067 3 7 0 0.540651 -1.509542 -0.085331 4 6 0 0.321434 1.346158 0.075501 5 6 0 -0.795784 0.471982 0.122772 6 6 0 -0.680926 -0.900225 0.045276 7 7 0 -2.154689 0.715013 0.246822 8 6 0 -2.745240 -0.490426 0.235431 9 7 0 -1.889674 -1.504646 0.114713 10 6 0 0.681018 -2.963671 -0.168915 11 8 0 2.789924 -1.252631 -0.254876 12 8 0 0.289540 2.577970 0.139970 13 6 0 -2.828119 2.002260 0.365831 14 6 0 2.785567 1.410629 -0.122403 15 1 0 -3.814753 -0.597169 0.317991 16 1 0 1.154101 -3.241328 -1.109270 17 1 0 -0.308471 -3.403856 -0.117205 18 1 0 1.286204 -3.330853 0.658332 19 1 0 -2.630193 2.613925 -0.512117 20 1 0 -2.485653 2.526134 1.255986 21 1 0 -3.896188 1.815829 0.443884 22 1 0 3.295635 1.217965 -1.064464 23 1 0 3.439942 1.129330 0.700647 24 1 0 2.540713 2.463274 -0.049497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.394272 0.000000 3 N 2.374260 1.374140 0.000000 4 C 1.408771 2.496515 2.868615 0.000000 5 C 2.345604 2.766066 2.399126 1.419365 0.000000 6 C 2.704974 2.370832 1.371341 2.460056 1.379184 7 N 3.704290 4.116674 3.510531 2.561031 1.386028 8 C 4.439494 4.445261 3.455223 3.578143 2.176993 9 N 4.048644 3.656947 2.438550 3.607994 2.259141 10 C 3.710956 2.437618 1.463277 4.331705 3.750965 11 O 2.283332 1.230933 2.270237 3.599485 3.996775 12 O 2.308173 3.606467 4.101412 1.233910 2.369264 13 C 4.590089 5.297947 4.887220 3.230239 2.555624 14 C 1.466214 2.418694 3.683534 2.472908 3.710424 15 H 5.506421 5.512798 4.468181 4.576392 3.208639 16 H 4.044586 2.734233 2.103295 4.810618 4.371343 17 H 4.450341 3.323303 2.076162 4.795472 3.913717 18 H 4.048409 2.739682 2.103820 4.810915 4.368415 19 H 4.630273 5.471375 5.219136 3.265675 2.890685 20 H 4.630425 5.471529 5.219610 3.265827 2.891258 21 H 5.579791 6.158781 5.569893 4.259652 3.394340 22 H 2.105752 2.702915 3.998492 3.187761 4.325012 23 H 2.105773 2.702472 3.998412 3.187932 4.325208 24 H 2.076652 3.317968 4.448011 2.487724 3.889362 6 7 8 9 10 6 C 0.000000 7 N 2.195811 0.000000 8 C 2.113169 1.342372 0.000000 9 N 1.353225 2.239323 1.332369 0.000000 10 C 2.481649 4.663345 4.244960 2.969455 0.000000 11 O 3.501583 5.345326 5.608867 4.700930 2.717081 12 O 3.612286 3.075107 4.316718 4.627890 5.564032 13 C 3.624584 1.457628 2.497470 3.638973 6.104136 14 C 4.169501 5.002633 5.859341 5.514792 4.854461 15 H 3.160235 2.117238 1.077993 2.137934 5.103858 16 H 3.190778 5.332889 4.957876 3.711976 1.088654 17 H 2.536394 4.528368 3.814482 2.482134 1.084217 18 H 3.186439 5.327111 4.949688 3.703615 1.088765 19 H 4.057040 2.099514 3.195161 4.231301 6.495497 20 H 4.057437 2.099550 3.195083 4.231416 6.495853 21 H 4.227736 2.069650 2.585913 3.893585 6.646049 22 H 4.640182 5.628362 6.410966 5.974153 5.012416 23 H 4.640061 5.628278 6.410656 5.973773 5.012032 24 H 4.658440 5.019066 6.061916 5.949763 5.737984 11 12 13 14 15 11 O 0.000000 12 O 4.591441 0.000000 13 C 6.522423 3.178403 0.000000 14 C 2.666556 2.767974 5.665851 0.000000 15 H 6.661799 5.192149 2.780785 6.912989 0.000000 16 H 2.713084 6.014341 6.747534 5.027553 5.806733 17 H 3.774490 6.017142 5.983982 5.722968 4.512306 18 H 2.722889 6.014668 6.742055 5.033814 5.797295 19 H 6.662889 2.991881 1.088164 5.561498 3.521844 20 H 6.662843 2.991633 1.088165 5.561481 3.521557 21 H 7.389710 4.265389 1.087024 6.717940 2.417652 22 H 2.648589 3.512390 6.337288 1.088470 7.467496 23 H 2.647506 3.512542 6.337405 1.088461 7.467116 24 H 3.729911 2.262043 5.404571 1.083203 7.063519 16 17 18 19 20 16 H 0.000000 17 H 1.774746 0.000000 18 H 1.774791 1.774761 0.000000 19 H 6.997246 6.462201 7.214465 0.000000 20 H 7.218439 6.464562 6.992024 1.776172 0.000000 21 H 7.313860 6.358589 7.306950 1.775848 1.775853 22 H 4.947067 5.937012 5.262849 6.113038 6.365460 23 H 5.253905 5.938793 4.953142 6.365639 6.113276 24 H 5.965592 6.522702 5.970487 5.193745 5.193514 21 22 23 24 21 H 0.000000 22 H 7.372576 0.000000 23 H 7.372654 1.773216 0.000000 24 H 6.488167 1.775065 1.775030 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.98D-05 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.256343 -1.093824 -0.000200 2 6 0 -1.837696 0.173466 0.000041 3 7 0 -1.005800 1.267180 -0.000701 4 6 0 0.125286 -1.369028 -0.000240 5 6 0 0.905279 -0.183192 -0.000690 6 6 0 0.352774 1.080487 -0.000349 7 7 0 2.276160 0.021160 0.000148 8 6 0 2.448371 1.352439 0.000610 9 7 0 1.307073 2.039931 0.000424 10 6 0 -1.609022 2.600335 -0.000276 11 8 0 -3.061669 0.304176 0.000803 12 8 0 0.553610 -2.526212 0.000174 13 6 0 3.332416 -0.983331 -0.000103 14 6 0 -2.197192 -2.218362 0.000072 15 1 0 3.431012 1.795706 0.001063 16 1 0 -2.231183 2.730722 -0.884065 17 1 0 -0.810919 3.334164 -0.007463 18 1 0 -2.219924 2.735988 0.890682 19 1 0 3.258817 -1.607635 -0.888320 20 1 0 3.258942 -1.608021 0.887853 21 1 0 4.287901 -0.464997 -0.000062 22 1 0 -2.827339 -2.180292 -0.886625 23 1 0 -2.827541 -2.179742 0.886591 24 1 0 -1.624235 -3.137628 0.000452 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0724709 0.7020763 0.4277289 Leave Link 202 at Thu Jul 16 12:47:54 2026, MaxMem= 13421772800 cpu: 0.6 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 929.9181892454 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1848 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.12D-10 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 122 GePol: Fraction of low-weight points (<1% of avg) = 6.60% GePol: Cavity surface area = 205.179 Ang**2 GePol: Cavity volume = 185.119 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0080492533 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 929.9262384987 Hartrees. Leave Link 301 at Thu Jul 16 12:47:54 2026, MaxMem= 13421772800 cpu: 1.7 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17770 LenP2D= 41035. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.84D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:47:55 2026, MaxMem= 13421772800 cpu: 30.3 elap: 1.4 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:47:55 2026, MaxMem= 13421772800 cpu: 2.5 elap: 0.1 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine_water.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000007 0.000008 0.000003 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Jul 16 12:47:56 2026, MaxMem= 13421772800 cpu: 23.5 elap: 1.1 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 10245312. Iteration 1 A*A^-1 deviation from unit magnitude is 3.77D-15 for 1845. Iteration 1 A*A^-1 deviation from orthogonality is 1.35D-15 for 894 117. Iteration 1 A^-1*A deviation from unit magnitude is 3.77D-15 for 1845. Iteration 1 A^-1*A deviation from orthogonality is 7.44D-15 for 721 635. E= -680.659983616063 DIIS: error= 5.71D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.659983616063 IErMin= 1 ErrMin= 5.71D-05 ErrMax= 5.71D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-07 BMatP= 8.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=2.53D-06 MaxDP=1.81D-04 OVMax= 3.97D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.53D-06 CP: 1.00D+00 E= -680.659984788590 Delta-E= -0.000001172527 Rises=F Damp=F DIIS: error= 4.07D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.659984788590 IErMin= 2 ErrMin= 4.07D-06 ErrMax= 4.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-09 BMatP= 8.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.695D-01 0.107D+01 Coeff: -0.695D-01 0.107D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=2.57D-07 MaxDP=1.75D-05 DE=-1.17D-06 OVMax= 4.77D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.75D-07 CP: 1.00D+00 1.07D+00 E= -680.659984800300 Delta-E= -0.000000011710 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -680.659984800300 IErMin= 3 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-10 BMatP= 5.69D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-01 0.331D+00 0.693D+00 Coeff: -0.233D-01 0.331D+00 0.693D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.00D-07 MaxDP=5.67D-06 DE=-1.17D-08 OVMax= 1.20D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 9.70D-08 CP: 1.00D+00 1.08D+00 8.73D-01 E= -680.659984800174 Delta-E= 0.000000000126 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -680.659984800300 IErMin= 3 ErrMin= 1.11D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.32D-10 BMatP= 7.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.193D-02 0.943D-02 0.521D+00 0.471D+00 Coeff: -0.193D-02 0.943D-02 0.521D+00 0.471D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=5.37D-08 MaxDP=3.20D-06 DE= 1.26D-10 OVMax= 6.73D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 1.72D-08 CP: 1.00D+00 1.08D+00 1.03D+00 5.61D-01 E= -680.659984800887 Delta-E= -0.000000000713 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.659984800887 IErMin= 5 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 7.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.574D-03-0.172D-01 0.171D+00 0.196D+00 0.650D+00 Coeff: 0.574D-03-0.172D-01 0.171D+00 0.196D+00 0.650D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.66D-09 MaxDP=2.94D-07 DE=-7.13D-10 OVMax= 1.00D-06 Error on total polarization charges = 0.05032 SCF Done: E(RB3LYP) = -680.659984801 A.U. after 5 cycles NFock= 5 Conv=0.67D-08 -V/T= 2.0049 KE= 6.773551491329D+02 PE=-3.447933003709D+03 EE= 1.159991631276D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 5.05 (included in total energy above) Leave Link 502 at Thu Jul 16 12:48:37 2026, MaxMem= 13421772800 cpu: 999.4 elap: 40.8 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17770 LenP2D= 41035. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 258 Leave Link 701 at Thu Jul 16 12:48:39 2026, MaxMem= 13421772800 cpu: 51.4 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:48:39 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:49:11 2026, MaxMem= 13421772800 cpu: 798.3 elap: 32.1 (Enter /opt/g16/l716.exe) Dipole = 2.27428390D+00 6.79403969D-01-1.30031522D-03 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000005012 0.000018171 0.000000232 2 6 -0.000019319 0.000003402 -0.000002799 3 7 0.000018332 -0.000011189 0.000005259 4 6 0.000020126 -0.000046933 -0.000016024 5 6 -0.000023470 0.000008836 0.000058199 6 6 -0.000005940 0.000007700 -0.000014868 7 7 0.000011445 -0.000000630 -0.000030469 8 6 -0.000015728 0.000008223 0.000004608 9 7 0.000002957 0.000003667 -0.000006269 10 6 -0.000011234 -0.000001059 0.000008508 11 8 0.000015655 0.000000577 -0.000000872 12 8 -0.000007543 0.000026046 -0.000002414 13 6 0.000007786 -0.000008842 0.000001413 14 6 0.000009506 -0.000005178 0.000004614 15 1 0.000000978 -0.000006320 0.000000881 16 1 0.000002067 -0.000004102 -0.000005176 17 1 -0.000001391 0.000001965 0.000000955 18 1 0.000002176 0.000003261 -0.000005204 19 1 0.000000139 0.000002507 -0.000000547 20 1 0.000001970 0.000002537 0.000001126 21 1 -0.000000979 0.000002906 0.000001287 22 1 0.000000471 -0.000001299 -0.000000779 23 1 -0.000001688 -0.000001994 0.000002468 24 1 -0.000001304 -0.000002253 -0.000004129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058199 RMS 0.000012673 Leave Link 716 at Thu Jul 16 12:49:12 2026, MaxMem= 13421772800 cpu: 1.0 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000026183 RMS 0.000005359 Search for a local minimum. Step number 21 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .53591D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 DE= -4.58D-08 DEPred=-3.25D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 5.74D-03 DXMaxT set to 1.00D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 1 ITU= 0 Eigenvalues --- 0.00029 0.00124 0.00167 0.00609 0.00927 Eigenvalues --- 0.01121 0.01155 0.01298 0.01349 0.01734 Eigenvalues --- 0.01986 0.02546 0.03060 0.04902 0.05178 Eigenvalues --- 0.07359 0.07393 0.07465 0.07550 0.07599 Eigenvalues --- 0.07755 0.15292 0.15793 0.15929 0.15992 Eigenvalues --- 0.16007 0.16035 0.16076 0.16117 0.16171 Eigenvalues --- 0.16682 0.23918 0.24738 0.24859 0.24997 Eigenvalues --- 0.25051 0.25137 0.25393 0.27318 0.30460 Eigenvalues --- 0.32404 0.33215 0.33677 0.33723 0.33755 Eigenvalues --- 0.33798 0.33852 0.33950 0.34048 0.34129 Eigenvalues --- 0.34383 0.34549 0.34981 0.36263 0.36860 Eigenvalues --- 0.37654 0.40265 0.40744 0.41668 0.43304 Eigenvalues --- 0.48106 0.49164 0.51420 0.52762 0.86525 Eigenvalues --- 0.94561 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-1.29300261D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -4.58D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1442636798D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 3.65D-09 Info= 0 Equed=N FErr= 1.57D-10 BErr= 3.69D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 4.57D-09 Info= 0 Equed=N FErr= 1.27D-10 BErr= 9.33D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 6.80D-09 Info= 0 Equed=N FErr= 6.72D-11 BErr= 6.03D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 7.77D-09 Info= 0 Equed=N FErr= 5.61D-11 BErr= 6.97D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.75D-08 Info= 0 Equed=N FErr= 2.55D-11 BErr= 8.77D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 3.74D-08 Info= 0 Equed=N FErr= 1.13D-11 BErr= 5.88D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 9.99D-08 Info= 0 Equed=N FErr= 1.48D-12 BErr= 4.64D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 1.07D-06 Info= 0 Equed=N FErr= 1.22D-13 BErr= 5.19D-17 Old DIIS coefficients: 3.76812 -2.77293 0.00481 0.00000 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.99617 -2.00000 0.00383 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00199614 RMS(Int)= 0.00000605 Iteration 2 RMS(Cart)= 0.00000625 RMS(Int)= 0.00000004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000004 ITry= 1 IFail=0 DXMaxC= 1.24D-02 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63479 -0.00000 -0.00001 0.00000 -0.00000 2.63479 R2 2.66219 -0.00001 -0.00003 -0.00003 -0.00006 2.66213 R3 2.77074 0.00000 0.00002 0.00000 0.00003 2.77077 R4 2.59675 0.00000 -0.00001 -0.00003 -0.00004 2.59671 R5 2.32613 0.00001 0.00004 0.00001 0.00005 2.32618 R6 2.59146 0.00001 0.00001 0.00002 0.00004 2.59150 R7 2.76519 -0.00000 0.00002 0.00000 0.00002 2.76521 R8 2.68221 0.00000 -0.00000 -0.00000 -0.00000 2.68221 R9 2.33175 0.00003 0.00005 0.00003 0.00007 2.33182 R10 2.60628 -0.00000 0.00001 0.00000 0.00001 2.60629 R11 2.61921 -0.00001 -0.00005 -0.00001 -0.00006 2.61916 R12 2.55723 0.00000 -0.00001 0.00000 -0.00001 2.55721 R13 2.53671 0.00000 0.00001 0.00000 0.00001 2.53673 R14 2.75452 -0.00001 -0.00001 -0.00001 -0.00002 2.75450 R15 2.51781 0.00000 0.00001 0.00001 0.00002 2.51783 R16 2.03711 -0.00000 -0.00000 0.00000 -0.00000 2.03711 R17 2.05726 0.00001 0.00008 0.00003 0.00011 2.05736 R18 2.04887 -0.00000 0.00000 -0.00001 -0.00001 2.04887 R19 2.05747 -0.00000 -0.00007 -0.00002 -0.00010 2.05737 R20 2.05633 0.00000 0.00001 -0.00000 0.00000 2.05634 R21 2.05633 0.00000 0.00000 0.00001 0.00001 2.05634 R22 2.05418 0.00000 0.00000 0.00000 0.00001 2.05418 R23 2.05691 0.00000 -0.00001 -0.00000 -0.00001 2.05690 R24 2.05689 0.00000 -0.00001 0.00000 -0.00000 2.05689 R25 2.04696 -0.00000 -0.00000 -0.00000 -0.00000 2.04695 A1 2.19751 -0.00000 -0.00003 -0.00001 -0.00003 2.19748 A2 2.01480 -0.00001 0.00004 -0.00001 0.00002 2.01482 A3 2.07088 0.00001 -0.00001 0.00002 0.00001 2.07088 A4 2.06124 0.00000 0.00001 0.00001 0.00001 2.06125 A5 2.10728 -0.00001 -0.00000 -0.00000 -0.00001 2.10727 A6 2.11467 0.00001 -0.00001 -0.00000 -0.00001 2.11466 A7 2.08449 -0.00000 -0.00000 -0.00000 -0.00001 2.08449 A8 2.06642 0.00001 0.00006 0.00001 0.00007 2.06649 A9 2.13227 -0.00000 -0.00006 -0.00000 -0.00006 2.13221 A10 1.95599 0.00001 0.00005 0.00002 0.00008 1.95607 A11 2.12192 0.00000 -0.00002 0.00001 -0.00000 2.12191 A12 2.20528 -0.00001 -0.00003 -0.00004 -0.00007 2.20521 A13 2.14761 -0.00001 -0.00004 -0.00002 -0.00007 2.14754 A14 2.30058 0.00000 0.00003 0.00002 0.00005 2.30063 A15 1.83499 0.00000 0.00001 0.00001 0.00002 1.83501 A16 2.11953 0.00000 0.00001 0.00001 0.00002 2.11955 A17 2.21694 0.00000 -0.00001 0.00001 0.00000 2.21695 A18 1.94671 -0.00000 -0.00000 -0.00002 -0.00002 1.94669 A19 1.84742 0.00000 0.00000 0.00001 0.00002 1.84743 A20 2.23333 -0.00001 -0.00004 -0.00002 -0.00006 2.23327 A21 2.20244 0.00000 0.00004 0.00001 0.00004 2.20248 A22 1.98432 -0.00001 -0.00001 -0.00002 -0.00003 1.98429 A23 2.12321 0.00001 0.00006 0.00002 0.00008 2.12329 A24 2.17566 -0.00000 -0.00005 -0.00000 -0.00005 2.17561 A25 1.81134 0.00000 -0.00000 0.00002 0.00002 1.81136 A26 1.92248 0.00000 0.00019 0.00008 0.00028 1.92275 A27 1.88934 -0.00000 -0.00001 -0.00002 -0.00003 1.88932 A28 1.92310 -0.00000 -0.00022 -0.00008 -0.00030 1.92280 A29 1.91159 0.00000 -0.00003 -0.00000 -0.00003 1.91156 A30 1.90577 -0.00000 -0.00003 -0.00001 -0.00004 1.90573 A31 1.91147 0.00000 0.00010 0.00003 0.00012 1.91159 A32 1.92463 0.00000 -0.00002 0.00001 -0.00001 1.92462 A33 1.92468 -0.00000 0.00003 -0.00002 0.00001 1.92469 A34 1.88426 0.00000 0.00002 0.00001 0.00003 1.88428 A35 1.90937 -0.00000 0.00000 -0.00000 -0.00000 1.90937 A36 1.91034 -0.00000 -0.00002 0.00000 -0.00002 1.91032 A37 1.91034 -0.00000 -0.00001 -0.00000 -0.00001 1.91033 A38 1.92252 0.00000 -0.00002 -0.00000 -0.00002 1.92249 A39 1.92256 -0.00000 -0.00002 -0.00001 -0.00004 1.92252 A40 1.88754 -0.00000 0.00001 -0.00002 -0.00001 1.88753 A41 1.90390 0.00000 0.00003 0.00001 0.00004 1.90394 A42 1.91367 -0.00000 -0.00001 0.00000 -0.00001 1.91366 A43 1.91362 0.00000 0.00001 0.00002 0.00003 1.91365 D1 0.00079 0.00000 -0.00038 -0.00036 -0.00074 0.00006 D2 -3.14089 0.00000 -0.00031 -0.00034 -0.00065 -3.14153 D3 -3.14118 0.00000 -0.00022 -0.00022 -0.00044 3.14157 D4 0.00033 -0.00000 -0.00016 -0.00019 -0.00035 -0.00002 D5 -0.00052 0.00000 -0.00009 0.00036 0.00027 -0.00025 D6 3.14099 0.00000 0.00018 0.00009 0.00028 3.14127 D7 3.14146 0.00000 -0.00025 0.00022 -0.00004 3.14142 D8 -0.00022 0.00000 0.00002 -0.00005 -0.00003 -0.00024 D9 1.05107 -0.00000 -0.00037 -0.00019 -0.00057 1.05051 D10 -1.04993 -0.00000 -0.00038 -0.00020 -0.00058 -1.05051 D11 -3.14100 -0.00000 -0.00039 -0.00020 -0.00059 3.14159 D12 -2.09087 -0.00000 -0.00023 -0.00006 -0.00029 -2.09116 D13 2.09132 -0.00000 -0.00024 -0.00007 -0.00031 2.09101 D14 0.00024 -0.00000 -0.00025 -0.00007 -0.00032 -0.00008 D15 -0.00108 0.00000 0.00071 0.00035 0.00105 -0.00003 D16 -3.14145 -0.00000 -0.00012 0.00008 -0.00004 -3.14149 D17 3.14060 0.00000 0.00064 0.00032 0.00096 3.14156 D18 0.00023 -0.00000 -0.00019 0.00006 -0.00013 0.00009 D19 0.00121 -0.00000 -0.00059 -0.00039 -0.00098 0.00023 D20 -3.14031 -0.00000 -0.00087 -0.00005 -0.00092 -3.14123 D21 3.14154 -0.00000 0.00027 -0.00012 0.00016 -3.14149 D22 0.00002 -0.00000 -0.00001 0.00022 0.00022 0.00023 D23 -1.04562 -0.00000 -0.00408 -0.00167 -0.00575 -1.05138 D24 -3.13529 -0.00000 -0.00416 -0.00170 -0.00586 -3.14115 D25 1.05802 -0.00000 -0.00414 -0.00168 -0.00582 1.05220 D26 2.09722 -0.00000 -0.00493 -0.00194 -0.00688 2.09035 D27 0.00756 -0.00000 -0.00501 -0.00198 -0.00699 0.00057 D28 -2.08232 -0.00000 -0.00499 -0.00195 -0.00694 -2.08926 D29 0.00060 -0.00001 0.00024 -0.00038 -0.00014 0.00046 D30 3.14060 0.00001 0.00017 0.00042 0.00058 3.14118 D31 -3.14091 -0.00001 -0.00005 -0.00010 -0.00015 -3.14106 D32 -0.00091 0.00000 -0.00012 0.00070 0.00057 -0.00034 D33 -0.00099 0.00001 0.00009 0.00043 0.00052 -0.00047 D34 3.14054 0.00001 0.00033 0.00014 0.00047 3.14100 D35 -3.14135 -0.00000 0.00014 -0.00019 -0.00005 -3.14140 D36 0.00018 -0.00000 0.00039 -0.00048 -0.00009 0.00008 D37 -3.14044 -0.00001 -0.00027 -0.00023 -0.00050 -3.14094 D38 0.00166 -0.00001 0.00023 -0.00051 -0.00027 0.00138 D39 -0.00023 0.00000 -0.00034 0.00047 0.00013 -0.00010 D40 -3.14132 0.00000 0.00017 0.00019 0.00036 -3.14097 D41 3.14148 0.00000 -0.00001 -0.00003 -0.00004 3.14144 D42 -0.00004 0.00000 -0.00027 0.00029 0.00002 -0.00003 D43 0.00023 -0.00000 0.00019 -0.00032 -0.00013 0.00009 D44 -3.14134 -0.00000 0.00017 -0.00025 -0.00008 -3.14143 D45 3.14133 -0.00000 -0.00030 -0.00005 -0.00035 3.14097 D46 -0.00024 0.00000 -0.00033 0.00002 -0.00030 -0.00055 D47 1.05449 0.00000 -0.00033 0.00016 -0.00017 1.05432 D48 -1.05607 0.00000 -0.00034 0.00016 -0.00017 -1.05624 D49 3.14079 0.00000 -0.00035 0.00017 -0.00018 3.14061 D50 -2.08650 -0.00000 0.00028 -0.00018 0.00010 -2.08640 D51 2.08613 -0.00000 0.00027 -0.00017 0.00010 2.08622 D52 -0.00020 -0.00000 0.00026 -0.00017 0.00009 -0.00012 D53 -0.00012 0.00000 0.00004 0.00003 0.00008 -0.00004 D54 3.14145 0.00000 0.00007 -0.00004 0.00002 3.14148 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.012363 0.001800 NO RMS Displacement 0.001996 0.001200 NO Predicted change in Energy=-6.465120D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:49:12 2026, MaxMem= 13421772800 cpu: 14.7 elap: 0.7 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.536365 0.645674 -0.058234 2 6 0 1.677238 -0.739107 -0.139024 3 7 0 0.540729 -1.509570 -0.084801 4 6 0 0.321481 1.346079 0.076048 5 6 0 -0.795777 0.471953 0.123243 6 6 0 -0.680904 -0.900239 0.045446 7 7 0 -2.154703 0.714993 0.246719 8 6 0 -2.745298 -0.490427 0.234915 9 7 0 -1.889692 -1.504636 0.114282 10 6 0 0.680981 -2.963692 -0.168883 11 8 0 2.789904 -1.252588 -0.255541 12 8 0 0.289556 2.577923 0.140633 13 6 0 -2.828097 2.002287 0.365332 14 6 0 2.785597 1.410652 -0.121899 15 1 0 -3.814835 -0.597231 0.317060 16 1 0 1.148176 -3.241773 -1.112117 17 1 0 -0.308033 -3.404124 -0.110662 18 1 0 1.291569 -3.330147 0.654642 19 1 0 -2.629636 2.613915 -0.512524 20 1 0 -2.486090 2.526161 1.255666 21 1 0 -3.896232 1.815969 0.442791 22 1 0 3.295775 1.217820 -1.063859 23 1 0 3.439838 1.129509 0.701309 24 1 0 2.540687 2.463299 -0.049242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.394271 0.000000 3 N 2.374252 1.374121 0.000000 4 C 1.408738 2.496465 2.868566 0.000000 5 C 2.345634 2.766090 2.399159 1.419362 0.000000 6 C 2.704973 2.370829 1.371362 2.460012 1.379188 7 N 3.704292 4.116671 3.510546 2.561032 1.385999 8 C 4.439516 4.445278 3.455263 3.578145 2.176988 9 N 4.048637 3.656937 2.438566 3.607953 2.259123 10 C 3.710990 2.437662 1.463288 4.331669 3.750974 11 O 2.283350 1.230960 2.270238 3.599463 3.996827 12 O 2.308173 3.606460 4.101402 1.233948 2.369253 13 C 4.590025 5.297892 4.887202 3.230191 2.555553 14 C 1.466228 2.418722 3.683545 2.472897 3.710457 15 H 5.506451 5.512804 4.468197 4.576423 3.208649 16 H 4.046431 2.736814 2.103544 4.810774 4.369992 17 H 4.450328 3.323315 2.076150 4.795370 3.913640 18 H 4.046637 2.737177 2.103578 4.810711 4.369824 19 H 4.629893 5.470962 5.218935 3.265412 2.890543 20 H 4.630627 5.471786 5.219733 3.265968 2.891247 21 H 5.579760 6.158774 5.569935 4.259624 3.394306 22 H 2.105744 2.702692 3.998436 3.187831 4.325082 23 H 2.105757 2.702710 3.998442 3.187790 4.325156 24 H 2.076657 3.317983 4.448009 2.487721 3.889371 6 7 8 9 10 6 C 0.000000 7 N 2.195807 0.000000 8 C 2.113189 1.342378 0.000000 9 N 1.353220 2.239314 1.332379 0.000000 10 C 2.481634 4.663320 4.244936 2.969409 0.000000 11 O 3.501607 5.345351 5.608912 4.700948 2.717157 12 O 3.612266 3.075087 4.316711 4.627862 5.564037 13 C 3.624558 1.457619 2.497496 3.638975 6.104094 14 C 4.169514 5.002637 5.859370 5.514800 4.854534 15 H 3.160239 2.117291 1.077991 2.137915 5.103787 16 H 3.188772 5.330238 4.954143 3.708145 1.088710 17 H 2.536305 4.528248 3.814356 2.481994 1.084214 18 H 3.188451 5.329760 4.953430 3.707411 1.088714 19 H 4.056866 2.099503 3.195149 4.231178 6.495227 20 H 4.057530 2.099553 3.195141 4.231522 6.496012 21 H 4.227766 2.069666 2.585986 3.893654 6.646065 22 H 4.640120 5.628336 6.410888 5.974015 5.012302 23 H 4.640102 5.628264 6.410743 5.973877 5.012267 24 H 4.658434 5.019049 6.061920 5.949749 5.738035 11 12 13 14 15 11 O 0.000000 12 O 4.591460 0.000000 13 C 6.522394 3.178302 0.000000 14 C 2.666594 2.767971 5.665773 0.000000 15 H 6.661827 5.192182 2.780913 6.913030 0.000000 16 H 2.717692 6.014604 6.744906 5.030580 5.802381 17 H 3.774561 6.017071 5.983859 5.723001 4.512123 18 H 2.718399 6.014443 6.744642 5.030936 5.801565 19 H 6.662379 2.991587 1.088166 5.561041 3.521982 20 H 6.663243 2.991687 1.088168 5.561720 3.521665 21 H 7.389731 4.265290 1.087027 6.717886 2.417843 22 H 2.648055 3.512554 6.337175 1.088465 7.467404 23 H 2.648087 3.512340 6.337320 1.088459 7.467232 24 H 3.729944 2.262030 5.404465 1.083202 7.063546 16 17 18 19 20 16 H 0.000000 17 H 1.774772 0.000000 18 H 1.774770 1.774793 0.000000 19 H 6.994315 6.462826 7.215954 0.000000 20 H 7.216879 6.463673 6.994876 1.776176 0.000000 21 H 7.310577 6.358526 7.310312 1.775840 1.775849 22 H 4.949998 5.937877 5.258716 6.112573 6.365683 23 H 5.258169 5.937985 4.950331 6.365168 6.113474 24 H 5.967968 6.522701 5.968230 5.193222 5.193768 21 22 23 24 21 H 0.000000 22 H 7.372432 0.000000 23 H 7.372651 1.773238 0.000000 24 H 6.488071 1.775057 1.775047 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.22D-04 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.256344 -1.093824 -0.000029 2 6 0 -1.837692 0.173467 -0.000093 3 7 0 -1.005819 1.267174 -0.000130 4 6 0 0.125260 -1.368985 0.000067 5 6 0 0.905309 -0.183188 -0.000242 6 6 0 0.352776 1.080483 -0.000067 7 7 0 2.276160 0.021163 0.000150 8 6 0 2.448391 1.352446 0.000392 9 7 0 1.307071 2.039923 0.000306 10 6 0 -1.608967 2.600375 -0.000070 11 8 0 -3.061693 0.304177 -0.000112 12 8 0 0.553623 -2.526194 0.000464 13 6 0 3.332352 -0.983383 -0.000556 14 6 0 -2.197181 -2.218390 0.000042 15 1 0 3.431000 1.795779 0.000568 16 1 0 -2.225910 2.733245 -0.887210 17 1 0 -0.810779 3.334143 -0.000565 18 1 0 -2.225143 2.733563 0.887559 19 1 0 3.258305 -1.607703 -0.888726 20 1 0 3.259258 -1.608053 0.887449 21 1 0 4.287884 -0.465131 -0.000975 22 1 0 -2.827411 -2.180071 -0.886579 23 1 0 -2.827404 -2.179995 0.886659 24 1 0 -1.624201 -3.137640 0.000085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0724639 0.7020818 0.4277298 Leave Link 202 at Thu Jul 16 12:49:12 2026, MaxMem= 13421772800 cpu: 0.8 elap: 0.0 (Enter /opt/g16/l301.exe) Standard basis: def2TZVP (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 564 symmetry adapted cartesian basis functions of A symmetry. There are 494 symmetry adapted basis functions of A symmetry. 494 basis functions, 794 primitive gaussians, 564 cartesian basis functions 51 alpha electrons 51 beta electrons nuclear repulsion energy 929.9179113244 Hartrees. 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= 4 NAtoms= 24 NActive= 24 NUniq= 24 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : SMD-Coulomb. Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : VdW (van der Waals Surface) (Alpha=1.000). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 24. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ GePol: Number of generator spheres = 24 GePol: Total number of spheres = 24 GePol: Number of exposed spheres = 24 (100.00%) GePol: Number of points = 1847 GePol: Average weight of points = 0.11 GePol: Minimum weight of points = 0.23D-08 GePol: Maximum weight of points = 0.21991 GePol: Number of points with low weight = 122 GePol: Fraction of low-weight points (<1% of avg) = 6.61% GePol: Cavity surface area = 205.179 Ang**2 GePol: Cavity volume = 185.119 Ang**3 ------------------------------------------------------------------------------ Atomic radii for non-electrostatic terms: SMD-CDS. ------------------------------------------------------------------------------ PCM non-electrostatic energy = 0.0080494333 Hartrees. Nuclear repulsion after PCM non-electrostatic terms = 929.9259607578 Hartrees. Leave Link 301 at Thu Jul 16 12:49:12 2026, MaxMem= 13421772800 cpu: 1.6 elap: 0.1 (Enter /opt/g16/l302.exe) 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 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17770 LenP2D= 41034. LDataN: DoStor=T MaxTD1= 6 Len= 172 NBasis= 494 RedAO= T EigKep= 3.84D-05 NBF= 494 NBsUse= 494 1.00D-06 EigRej= -1.00D+00 NBFU= 494 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= 559 559 559 559 559 MxSgAt= 24 MxSgA2= 24. Leave Link 302 at Thu Jul 16 12:49:14 2026, MaxMem= 13421772800 cpu: 31.8 elap: 1.3 (Enter /opt/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Jul 16 12:49:14 2026, MaxMem= 13421772800 cpu: 2.8 elap: 0.2 (Enter /opt/g16/l401.exe) Initial guess from the checkpoint file: "caffeine_water.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000018 0.000021 0.000002 Ang= -0.00 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Jul 16 12:49:15 2026, MaxMem= 13421772800 cpu: 22.6 elap: 1.0 (Enter /opt/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 13421772800 LenX= 13421117526 LenY= 13420798866 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. Cycle 1 Pass 1 IDiag 1: FoFJK: IHMeth= 1 ICntrl= 0 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 890000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 0 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Inv3: Mode=1 IEnd= 10234227. Iteration 1 A*A^-1 deviation from unit magnitude is 5.77D-15 for 1836. Iteration 1 A*A^-1 deviation from orthogonality is 3.46D-15 for 1806 706. Iteration 1 A^-1*A deviation from unit magnitude is 6.00D-15 for 1836. Iteration 1 A^-1*A deviation from orthogonality is 2.19D-14 for 683 636. E= -680.659975736406 DIIS: error= 1.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -680.659975736406 IErMin= 1 ErrMin= 1.60D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.34D-06 BMatP= 6.34D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.738 Goal= None Shift= 0.000 RMSDP=6.97D-06 MaxDP=5.06D-04 OVMax= 1.11D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.97D-06 CP: 1.00D+00 E= -680.659984776021 Delta-E= -0.000009039615 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -680.659984776021 IErMin= 2 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-08 BMatP= 6.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.696D-01 0.107D+01 Coeff: -0.696D-01 0.107D+01 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=7.13D-07 MaxDP=4.90D-05 DE=-9.04D-06 OVMax= 1.33D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.82D-07 CP: 1.00D+00 1.08D+00 E= -680.659984864872 Delta-E= -0.000000088851 Rises=F Damp=F DIIS: error= 3.42D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -680.659984864872 IErMin= 3 ErrMin= 3.42D-06 ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-09 BMatP= 4.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.257D-01 0.367D+00 0.659D+00 Coeff: -0.257D-01 0.367D+00 0.659D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=3.02D-07 MaxDP=1.76D-05 DE=-8.89D-08 OVMax= 3.63D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 2.86D-07 CP: 1.00D+00 1.08D+00 8.11D-01 E= -680.659984864935 Delta-E= -0.000000000063 Rises=F Damp=F DIIS: error= 3.62D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -680.659984864935 IErMin= 3 ErrMin= 3.42D-06 ErrMax= 3.62D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.37D-09 BMatP= 7.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02 0.640D-02 0.502D+00 0.493D+00 Coeff: -0.175D-02 0.640D-02 0.502D+00 0.493D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.54D-07 MaxDP=9.30D-06 DE=-6.32D-11 OVMax= 1.91D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.62D-08 CP: 1.00D+00 1.08D+00 9.94D-01 5.91D-01 E= -680.659984870184 Delta-E= -0.000000005249 Rises=F Damp=F DIIS: error= 3.01D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -680.659984870184 IErMin= 5 ErrMin= 3.01D-07 ErrMax= 3.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.47D-11 BMatP= 7.22D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.581D-03-0.172D-01 0.165D+00 0.200D+00 0.652D+00 Coeff: 0.581D-03-0.172D-01 0.165D+00 0.200D+00 0.652D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=1.72D-08 MaxDP=7.69D-07 DE=-5.25D-09 OVMax= 2.60D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.43D-08 CP: 1.00D+00 1.08D+00 1.01D+00 6.05D-01 8.71D-01 E= -680.659984870239 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 1.30D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -680.659984870239 IErMin= 6 ErrMin= 1.30D-07 ErrMax= 1.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-11 BMatP= 8.47D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.466D-03-0.114D-01 0.759D-01 0.982D-01 0.413D+00 0.424D+00 Coeff: 0.466D-03-0.114D-01 0.759D-01 0.982D-01 0.413D+00 0.424D+00 Gap= 0.189 Goal= None Shift= 0.000 RMSDP=6.39D-09 MaxDP=4.79D-07 DE=-5.55D-11 OVMax= 1.14D-06 Error on total polarization charges = 0.05032 SCF Done: E(RB3LYP) = -680.659984870 A.U. after 6 cycles NFock= 6 Conv=0.64D-08 -V/T= 2.0049 KE= 6.773549769628D+02 PE=-3.447932308317D+03 EE= 1.159991385726D+03 SMD-CDS (non-electrostatic) energy (kcal/mol) = 5.05 (included in total energy above) Leave Link 502 at Thu Jul 16 12:50:03 2026, MaxMem= 13421772800 cpu: 1180.2 elap: 48.0 (Enter /opt/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 18915 NPrTT= 58308 LenC2= 17770 LenP2D= 41034. LDataN: DoStor=T MaxTD1= 7 Len= 274 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. GePol: Maximum number of non-zero 1st derivatives = 258 Leave Link 701 at Thu Jul 16 12:50:05 2026, MaxMem= 13421772800 cpu: 48.4 elap: 2.1 (Enter /opt/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Jul 16 12:50:05 2026, MaxMem= 13421772800 cpu: 0.7 elap: 0.0 (Enter /opt/g16/l703.exe) Integral derivatives from FoFJK, PRISM(SPDF). Compute integral first derivatives, UseDBF=F ICtDFT= 0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2127 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 IDoP0=0 IntGTp=1. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 800 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 2127 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Leave Link 703 at Thu Jul 16 12:50:33 2026, MaxMem= 13421772800 cpu: 702.2 elap: 28.1 (Enter /opt/g16/l716.exe) Dipole = 2.27435871D+00 6.79543796D-01-7.82714670D-04 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000003329 0.000012186 -0.000001531 2 6 0.000019174 -0.000013733 -0.000006544 3 7 -0.000010730 -0.000008789 0.000002469 4 6 0.000004134 0.000014586 -0.000000018 5 6 0.000006142 -0.000012417 0.000021321 6 6 -0.000002953 0.000008024 -0.000000013 7 7 -0.000002676 0.000004470 -0.000019822 8 6 0.000000070 -0.000001588 -0.000005506 9 7 -0.000003069 0.000001866 0.000002913 10 6 0.000003365 0.000009666 -0.000002911 11 8 -0.000012080 0.000014511 0.000002851 12 8 -0.000002205 -0.000010972 -0.000005762 13 6 -0.000001406 -0.000002582 0.000009029 14 6 -0.000000590 -0.000011605 -0.000003270 15 1 -0.000000117 0.000001745 -0.000000604 16 1 -0.000001230 -0.000000408 0.000000332 17 1 0.000000091 -0.000001315 0.000001941 18 1 -0.000001871 -0.000002322 0.000001289 19 1 0.000000771 0.000001035 0.000000531 20 1 0.000002155 0.000001825 -0.000000836 21 1 0.000000966 0.000000420 0.000001211 22 1 0.000002154 -0.000000887 0.000000843 23 1 0.000003926 -0.000001530 0.000002250 24 1 -0.000000694 -0.000002184 -0.000000163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021321 RMS 0.000006795 Leave Link 716 at Thu Jul 16 12:50:33 2026, MaxMem= 13421772800 cpu: 0.9 elap: 0.0 (Enter /opt/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000017249 RMS 0.000003718 Search for a local minimum. Step number 22 out of a maximum of 132 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .37175D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 18 19 20 21 22 DE= -6.94D-08 DEPred=-6.47D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 1.60D-02 DXMaxT set to 1.00D+00 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 1 1 0 1 ITU= 1 0 Eigenvalues --- 0.00031 0.00123 0.00158 0.00610 0.00861 Eigenvalues --- 0.00967 0.01152 0.01297 0.01379 0.01733 Eigenvalues --- 0.01985 0.02605 0.03007 0.04881 0.05155 Eigenvalues --- 0.07357 0.07399 0.07466 0.07551 0.07608 Eigenvalues --- 0.07750 0.15256 0.15836 0.15930 0.16000 Eigenvalues --- 0.16012 0.16033 0.16074 0.16144 0.16203 Eigenvalues --- 0.16640 0.24416 0.24737 0.24929 0.25004 Eigenvalues --- 0.25048 0.25185 0.25351 0.27374 0.30566 Eigenvalues --- 0.32132 0.33229 0.33677 0.33713 0.33756 Eigenvalues --- 0.33812 0.33865 0.33950 0.34047 0.34148 Eigenvalues --- 0.34376 0.34499 0.34923 0.36262 0.36748 Eigenvalues --- 0.37693 0.40104 0.40741 0.41765 0.43356 Eigenvalues --- 0.47800 0.49154 0.51436 0.52723 0.87639 Eigenvalues --- 0.94525 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-2.24303131D-08. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -6.94D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1700059951D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.14D-09 Info= 0 Equed=N FErr= 1.69D-10 BErr= 6.35D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 3.19D-09 Info= 0 Equed=N FErr= 8.93D-11 BErr= 7.49D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 3.76D-09 Info= 0 Equed=N FErr= 6.74D-11 BErr= 1.16D-16 DIIS inversion failure, remove point 8. InvSVX: RCond= 5.40D-09 Info= 0 Equed=N FErr= 4.31D-11 BErr= 7.21D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 6.60D-09 Info= 0 Equed=N FErr= 2.55D-11 BErr= 9.04D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.74D-08 Info= 0 Equed=N FErr= 5.00D-12 BErr= 4.79D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 3.48D-08 Info= 0 Equed=N FErr= 1.67D-12 BErr= 7.84D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 6.01D-08 Info= 0 Equed=N FErr= 7.77D-13 BErr= 0.00D+00 DIIS inversion failure, remove point 3. InvSVX: RCond= 6.36D-05 Info= 0 Equed=N FErr= 1.16D-15 BErr= 7.22D-17 RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.07218 -0.07218 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00020384 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 9.77D-04 DCOld= 1.00D+10 DXMaxT= 1.00D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63479 -0.00000 -0.00000 0.00001 0.00001 2.63480 R2 2.66213 -0.00000 -0.00000 -0.00002 -0.00002 2.66211 R3 2.77077 -0.00000 0.00000 -0.00001 -0.00001 2.77076 R4 2.59671 0.00001 -0.00000 0.00001 0.00001 2.59672 R5 2.32618 -0.00002 0.00000 -0.00001 -0.00001 2.32617 R6 2.59150 0.00000 0.00000 0.00001 0.00001 2.59151 R7 2.76521 -0.00001 0.00000 -0.00002 -0.00002 2.76520 R8 2.68221 0.00001 -0.00000 0.00002 0.00002 2.68222 R9 2.33182 -0.00001 0.00001 -0.00001 0.00000 2.33182 R10 2.60629 -0.00000 0.00000 -0.00001 -0.00001 2.60628 R11 2.61916 0.00000 -0.00000 -0.00000 -0.00001 2.61915 R12 2.55721 0.00000 -0.00000 0.00000 0.00000 2.55722 R13 2.53673 -0.00000 0.00000 0.00000 0.00000 2.53673 R14 2.75450 -0.00000 -0.00000 -0.00001 -0.00001 2.75449 R15 2.51783 -0.00000 0.00000 -0.00000 -0.00000 2.51783 R16 2.03711 -0.00000 -0.00000 -0.00000 -0.00000 2.03711 R17 2.05736 -0.00000 0.00001 0.00000 0.00001 2.05737 R18 2.04887 -0.00000 -0.00000 -0.00000 -0.00000 2.04887 R19 2.05737 0.00000 -0.00001 0.00000 -0.00000 2.05737 R20 2.05634 -0.00000 0.00000 0.00000 0.00000 2.05634 R21 2.05634 0.00000 0.00000 0.00000 0.00000 2.05634 R22 2.05418 -0.00000 0.00000 0.00000 0.00000 2.05418 R23 2.05690 0.00000 -0.00000 0.00000 0.00000 2.05690 R24 2.05689 0.00000 -0.00000 0.00000 0.00000 2.05689 R25 2.04695 -0.00000 -0.00000 0.00000 0.00000 2.04696 A1 2.19748 0.00000 -0.00000 -0.00000 -0.00001 2.19747 A2 2.01482 -0.00002 0.00000 -0.00004 -0.00004 2.01478 A3 2.07088 0.00001 0.00000 0.00005 0.00005 2.07093 A4 2.06125 0.00000 0.00000 0.00001 0.00001 2.06126 A5 2.10727 -0.00001 -0.00000 -0.00003 -0.00003 2.10724 A6 2.11466 0.00001 -0.00000 0.00003 0.00002 2.11469 A7 2.08449 -0.00000 -0.00000 -0.00001 -0.00001 2.08448 A8 2.06649 -0.00001 0.00001 -0.00001 -0.00001 2.06648 A9 2.13221 0.00001 -0.00000 0.00002 0.00002 2.13223 A10 1.95607 -0.00000 0.00001 -0.00000 0.00000 1.95607 A11 2.12191 0.00000 -0.00000 0.00001 0.00001 2.12192 A12 2.20521 -0.00000 -0.00001 -0.00001 -0.00001 2.20519 A13 2.14754 0.00000 -0.00000 0.00001 0.00000 2.14754 A14 2.30063 -0.00000 0.00000 -0.00001 -0.00000 2.30063 A15 1.83501 -0.00000 0.00000 -0.00000 0.00000 1.83501 A16 2.11955 -0.00000 0.00000 -0.00000 -0.00000 2.11955 A17 2.21695 0.00000 0.00000 0.00000 0.00000 2.21695 A18 1.94669 0.00000 -0.00000 0.00000 0.00000 1.94669 A19 1.84743 0.00000 0.00000 0.00000 0.00000 1.84744 A20 2.23327 0.00000 -0.00000 -0.00000 -0.00000 2.23327 A21 2.20248 -0.00000 0.00000 -0.00000 0.00000 2.20248 A22 1.98429 -0.00000 -0.00000 -0.00001 -0.00001 1.98428 A23 2.12329 -0.00000 0.00001 0.00001 0.00002 2.12331 A24 2.17561 0.00000 -0.00000 -0.00001 -0.00001 2.17560 A25 1.81136 0.00000 0.00000 0.00000 0.00000 1.81136 A26 1.92275 -0.00000 0.00002 0.00000 0.00002 1.92277 A27 1.88932 0.00000 -0.00000 0.00001 0.00001 1.88932 A28 1.92280 0.00000 -0.00002 0.00001 -0.00001 1.92279 A29 1.91156 -0.00000 -0.00000 0.00000 -0.00000 1.91156 A30 1.90573 -0.00000 -0.00000 -0.00001 -0.00001 1.90572 A31 1.91159 -0.00000 0.00001 -0.00002 -0.00001 1.91159 A32 1.92462 0.00000 -0.00000 0.00001 0.00001 1.92463 A33 1.92469 -0.00000 0.00000 -0.00001 -0.00001 1.92469 A34 1.88428 -0.00000 0.00000 0.00000 0.00001 1.88429 A35 1.90937 -0.00000 -0.00000 -0.00001 -0.00001 1.90936 A36 1.91032 0.00000 -0.00000 0.00001 0.00001 1.91033 A37 1.91033 0.00000 -0.00000 -0.00000 -0.00000 1.91033 A38 1.92249 0.00000 -0.00000 0.00002 0.00002 1.92252 A39 1.92252 0.00000 -0.00000 -0.00000 -0.00001 1.92251 A40 1.88753 -0.00000 -0.00000 -0.00002 -0.00002 1.88752 A41 1.90394 -0.00000 0.00000 -0.00001 -0.00000 1.90394 A42 1.91366 0.00000 -0.00000 -0.00001 -0.00001 1.91365 A43 1.91365 0.00000 0.00000 0.00001 0.00001 1.91367 D1 0.00006 0.00000 -0.00005 0.00001 -0.00005 0.00001 D2 -3.14153 0.00000 -0.00005 -0.00000 -0.00005 -3.14158 D3 3.14157 0.00000 -0.00003 0.00004 0.00001 3.14157 D4 -0.00002 0.00000 -0.00003 0.00003 0.00000 -0.00002 D5 -0.00025 -0.00000 0.00002 0.00011 0.00013 -0.00013 D6 3.14127 0.00000 0.00002 0.00025 0.00027 3.14154 D7 3.14142 0.00000 -0.00000 0.00008 0.00007 3.14150 D8 -0.00024 0.00000 -0.00000 0.00022 0.00022 -0.00003 D9 1.05051 -0.00000 -0.00004 0.00016 0.00012 1.05062 D10 -1.05051 -0.00000 -0.00004 0.00015 0.00011 -1.05040 D11 3.14159 -0.00000 -0.00004 0.00015 0.00010 -3.14149 D12 -2.09116 -0.00000 -0.00002 0.00019 0.00016 -2.09100 D13 2.09101 -0.00000 -0.00002 0.00018 0.00016 2.09117 D14 -0.00008 -0.00000 -0.00002 0.00017 0.00015 0.00007 D15 -0.00003 0.00000 0.00008 -0.00002 0.00006 0.00003 D16 -3.14149 -0.00000 -0.00000 -0.00009 -0.00009 -3.14159 D17 3.14156 -0.00000 0.00007 -0.00001 0.00006 -3.14156 D18 0.00009 -0.00000 -0.00001 -0.00008 -0.00009 0.00001 D19 0.00023 -0.00000 -0.00007 -0.00010 -0.00017 0.00006 D20 -3.14123 -0.00000 -0.00007 -0.00021 -0.00028 -3.14151 D21 -3.14149 -0.00000 0.00001 -0.00003 -0.00001 -3.14151 D22 0.00023 -0.00000 0.00002 -0.00014 -0.00012 0.00011 D23 -1.05138 0.00000 -0.00042 0.00005 -0.00036 -1.05174 D24 -3.14115 -0.00000 -0.00042 0.00005 -0.00038 -3.14153 D25 1.05220 0.00000 -0.00042 0.00005 -0.00037 1.05183 D26 2.09035 -0.00000 -0.00050 -0.00002 -0.00052 2.08983 D27 0.00057 -0.00000 -0.00050 -0.00003 -0.00053 0.00004 D28 -2.08926 0.00000 -0.00050 -0.00002 -0.00052 -2.08978 D29 0.00046 -0.00000 -0.00001 -0.00023 -0.00024 0.00022 D30 3.14118 0.00000 0.00004 0.00021 0.00025 3.14143 D31 -3.14106 -0.00000 -0.00001 -0.00038 -0.00039 -3.14145 D32 -0.00034 -0.00000 0.00004 0.00006 0.00010 -0.00024 D33 -0.00047 0.00000 0.00004 0.00024 0.00027 -0.00020 D34 3.14100 0.00000 0.00003 0.00033 0.00037 3.14137 D35 -3.14140 -0.00000 -0.00000 -0.00010 -0.00010 -3.14150 D36 0.00008 -0.00000 -0.00001 -0.00000 -0.00001 0.00007 D37 -3.14094 -0.00000 -0.00004 -0.00041 -0.00044 -3.14138 D38 0.00138 -0.00001 -0.00002 -0.00064 -0.00066 0.00072 D39 -0.00010 -0.00000 0.00001 -0.00003 -0.00002 -0.00012 D40 -3.14097 -0.00000 0.00003 -0.00026 -0.00024 -3.14120 D41 3.14144 0.00000 -0.00000 0.00014 0.00013 3.14158 D42 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00001 D43 0.00009 0.00000 -0.00001 0.00005 0.00004 0.00014 D44 -3.14143 -0.00000 -0.00001 -0.00008 -0.00008 -3.14151 D45 3.14097 0.00000 -0.00003 0.00028 0.00025 3.14123 D46 -0.00055 0.00000 -0.00002 0.00015 0.00013 -0.00042 D47 1.05432 0.00000 -0.00001 0.00041 0.00040 1.05472 D48 -1.05624 0.00000 -0.00001 0.00043 0.00041 -1.05582 D49 3.14061 0.00000 -0.00001 0.00043 0.00042 3.14102 D50 -2.08640 -0.00000 0.00001 0.00013 0.00014 -2.08626 D51 2.08622 -0.00000 0.00001 0.00015 0.00015 2.08638 D52 -0.00012 -0.00000 0.00001 0.00015 0.00016 0.00004 D53 -0.00004 -0.00000 0.00001 -0.00005 -0.00005 -0.00009 D54 3.14148 0.00000 0.00000 0.00008 0.00008 3.14156 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000977 0.001800 YES RMS Displacement 0.000204 0.001200 YES Predicted change in Energy=-1.121517D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3943 -DE/DX = 0.0 ! ! R2 R(1,4) 1.4087 -DE/DX = 0.0 ! ! R3 R(1,14) 1.4662 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3741 -DE/DX = 0.0 ! ! R5 R(2,11) 1.231 -DE/DX = 0.0 ! ! R6 R(3,6) 1.3714 -DE/DX = 0.0 ! ! R7 R(3,10) 1.4633 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4194 -DE/DX = 0.0 ! ! R9 R(4,12) 1.2339 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3792 -DE/DX = 0.0 ! ! R11 R(5,7) 1.386 -DE/DX = 0.0 ! ! R12 R(6,9) 1.3532 -DE/DX = 0.0 ! ! R13 R(7,8) 1.3424 -DE/DX = 0.0 ! ! R14 R(7,13) 1.4576 -DE/DX = 0.0 ! ! R15 R(8,9) 1.3324 -DE/DX = 0.0 ! ! R16 R(8,15) 1.078 -DE/DX = 0.0 ! ! R17 R(10,16) 1.0887 -DE/DX = 0.0 ! ! R18 R(10,17) 1.0842 -DE/DX = 0.0 ! ! R19 R(10,18) 1.0887 -DE/DX = 0.0 ! ! R20 R(13,19) 1.0882 -DE/DX = 0.0 ! ! R21 R(13,20) 1.0882 -DE/DX = 0.0 ! ! R22 R(13,21) 1.087 -DE/DX = 0.0 ! ! R23 R(14,22) 1.0885 -DE/DX = 0.0 ! ! R24 R(14,23) 1.0885 -DE/DX = 0.0 ! ! R25 R(14,24) 1.0832 -DE/DX = 0.0 ! ! A1 A(2,1,4) 125.9061 -DE/DX = 0.0 ! ! A2 A(2,1,14) 115.4409 -DE/DX = 0.0 ! ! A3 A(4,1,14) 118.6529 -DE/DX = 0.0 ! ! A4 A(1,2,3) 118.1009 -DE/DX = 0.0 ! ! A5 A(1,2,11) 120.7379 -DE/DX = 0.0 ! ! A6 A(3,2,11) 121.1612 -DE/DX = 0.0 ! ! A7 A(2,3,6) 119.4323 -DE/DX = 0.0 ! ! A8 A(2,3,10) 118.4011 -DE/DX = 0.0 ! ! A9 A(6,3,10) 122.1665 -DE/DX = 0.0 ! ! A10 A(1,4,5) 112.0743 -DE/DX = 0.0 ! ! A11 A(1,4,12) 121.5767 -DE/DX = 0.0 ! ! A12 A(5,4,12) 126.349 -DE/DX = 0.0 ! ! A13 A(4,5,6) 123.0449 -DE/DX = 0.0 ! ! A14 A(4,5,7) 131.8166 -DE/DX = 0.0 ! ! A15 A(6,5,7) 105.1385 -DE/DX = 0.0 ! ! A16 A(3,6,5) 121.4413 -DE/DX = 0.0 ! ! A17 A(3,6,9) 127.0217 -DE/DX = 0.0 ! ! A18 A(5,6,9) 111.5369 -DE/DX = 0.0 ! ! A19 A(5,7,8) 105.8501 -DE/DX = 0.0 ! ! A20 A(5,7,13) 127.9571 -DE/DX = 0.0 ! ! A21 A(8,7,13) 126.1928 -DE/DX = 0.0 ! ! A22 A(7,8,9) 113.6912 -DE/DX = 0.0 ! ! A23 A(7,8,15) 121.6554 -DE/DX = 0.0 ! ! A24 A(9,8,15) 124.6533 -DE/DX = 0.0 ! ! A25 A(6,9,8) 103.7833 -DE/DX = 0.0 ! ! A26 A(3,10,16) 110.1657 -DE/DX = 0.0 ! ! A27 A(3,10,17) 108.2498 -DE/DX = 0.0 ! ! A28 A(3,10,18) 110.1682 -DE/DX = 0.0 ! ! A29 A(16,10,17) 109.5246 -DE/DX = 0.0 ! ! A30 A(16,10,18) 109.19 -DE/DX = 0.0 ! ! A31 A(17,10,18) 109.5263 -DE/DX = 0.0 ! ! A32 A(7,13,19) 110.2727 -DE/DX = 0.0 ! ! A33 A(7,13,20) 110.2766 -DE/DX = 0.0 ! ! A34 A(7,13,21) 107.9616 -DE/DX = 0.0 ! ! A35 A(19,13,20) 109.3989 -DE/DX = 0.0 ! ! A36 A(19,13,21) 109.4532 -DE/DX = 0.0 ! ! A37 A(20,13,21) 109.4539 -DE/DX = 0.0 ! ! A38 A(1,14,22) 110.1508 -DE/DX = 0.0 ! ! A39 A(1,14,23) 110.1522 -DE/DX = 0.0 ! ! A40 A(1,14,24) 108.1476 -DE/DX = 0.0 ! ! A41 A(22,14,23) 109.088 -DE/DX = 0.0 ! ! A42 A(22,14,24) 109.6446 -DE/DX = 0.0 ! ! A43 A(23,14,24) 109.6443 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 0.0032 -DE/DX = 0.0 ! ! D2 D(4,1,2,11) -179.9966 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 179.9985 -DE/DX = 0.0 ! ! D4 D(14,1,2,11) -0.0013 -DE/DX = 0.0 ! ! D5 D(2,1,4,5) -0.0146 -DE/DX = 0.0 ! ! D6 D(2,1,4,12) 179.9812 -DE/DX = 0.0 ! ! D7 D(14,1,4,5) 179.9902 -DE/DX = 0.0 ! ! D8 D(14,1,4,12) -0.0139 -DE/DX = 0.0 ! ! D9 D(2,1,14,22) 60.1897 -DE/DX = 0.0 ! ! D10 D(2,1,14,23) -60.1897 -DE/DX = 0.0 ! ! D11 D(2,1,14,24) -180.0002 -DE/DX = 0.0 ! ! D12 D(4,1,14,22) -119.8146 -DE/DX = 0.0 ! ! D13 D(4,1,14,23) 119.806 -DE/DX = 0.0 ! ! D14 D(4,1,14,24) -0.0045 -DE/DX = 0.0 ! ! D15 D(1,2,3,6) -0.0017 -DE/DX = 0.0 ! ! D16 D(1,2,3,10) -179.9944 -DE/DX = 0.0 ! ! D17 D(11,2,3,6) -180.0019 -DE/DX = 0.0 ! ! D18 D(11,2,3,10) 0.0054 -DE/DX = 0.0 ! ! D19 D(2,3,6,5) 0.0134 -DE/DX = 0.0 ! ! D20 D(2,3,6,9) -179.979 -DE/DX = 0.0 ! ! D21 D(10,3,6,5) -179.9942 -DE/DX = 0.0 ! ! D22 D(10,3,6,9) 0.0134 -DE/DX = 0.0 ! ! D23 D(2,3,10,16) -60.2394 -DE/DX = 0.0 ! ! D24 D(2,3,10,17) -179.9747 -DE/DX = 0.0 ! ! D25 D(2,3,10,18) 60.2866 -DE/DX = 0.0 ! ! D26 D(6,3,10,16) 119.7681 -DE/DX = 0.0 ! ! D27 D(6,3,10,17) 0.0329 -DE/DX = 0.0 ! ! D28 D(6,3,10,18) -119.7058 -DE/DX = 0.0 ! ! D29 D(1,4,5,6) 0.0261 -DE/DX = 0.0 ! ! D30 D(1,4,5,7) 179.9763 -DE/DX = 0.0 ! ! D31 D(12,4,5,6) -179.9695 -DE/DX = 0.0 ! ! D32 D(12,4,5,7) -0.0193 -DE/DX = 0.0 ! ! D33 D(4,5,6,3) -0.0272 -DE/DX = 0.0 ! ! D34 D(4,5,6,9) 179.9663 -DE/DX = 0.0 ! ! D35 D(7,5,6,3) -179.9887 -DE/DX = 0.0 ! ! D36 D(7,5,6,9) 0.0047 -DE/DX = 0.0 ! ! D37 D(4,5,7,8) -179.9626 -DE/DX = 0.0 ! ! D38 D(4,5,7,13) 0.0792 -DE/DX = 0.0 ! ! D39 D(6,5,7,8) -0.0058 -DE/DX = 0.0 ! ! D40 D(6,5,7,13) -179.9641 -DE/DX = 0.0 ! ! D41 D(3,6,9,8) 179.9914 -DE/DX = 0.0 ! ! D42 D(5,6,9,8) -0.0016 -DE/DX = 0.0 ! ! D43 D(5,7,8,9) 0.0053 -DE/DX = 0.0 ! ! D44 D(5,7,8,15) -179.9906 -DE/DX = 0.0 ! ! D45 D(13,7,8,9) 179.9645 -DE/DX = 0.0 ! ! D46 D(13,7,8,15) -0.0314 -DE/DX = 0.0 ! ! D47 D(5,7,13,19) 60.4082 -DE/DX = 0.0 ! ! D48 D(5,7,13,20) -60.518 -DE/DX = 0.0 ! ! D49 D(5,7,13,21) 179.9436 -DE/DX = 0.0 ! ! D50 D(8,7,13,19) -119.5421 -DE/DX = 0.0 ! ! D51 D(8,7,13,20) 119.5318 -DE/DX = 0.0 ! ! D52 D(8,7,13,21) -0.0066 -DE/DX = 0.0 ! ! D53 D(7,8,9,6) -0.0024 -DE/DX = 0.0 ! ! D54 D(15,8,9,6) 179.9934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 18 0.549 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Jul 16 12:50:34 2026, MaxMem= 13421772800 cpu: 16.6 elap: 0.7 (Enter /opt/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.536365 0.645674 -0.058234 2 6 0 1.677238 -0.739107 -0.139024 3 7 0 0.540729 -1.509570 -0.084801 4 6 0 0.321481 1.346079 0.076048 5 6 0 -0.795777 0.471953 0.123243 6 6 0 -0.680904 -0.900239 0.045446 7 7 0 -2.154703 0.714993 0.246719 8 6 0 -2.745298 -0.490427 0.234915 9 7 0 -1.889692 -1.504636 0.114282 10 6 0 0.680981 -2.963692 -0.168883 11 8 0 2.789904 -1.252588 -0.255541 12 8 0 0.289556 2.577923 0.140633 13 6 0 -2.828097 2.002287 0.365332 14 6 0 2.785597 1.410652 -0.121899 15 1 0 -3.814835 -0.597231 0.317060 16 1 0 1.148176 -3.241773 -1.112117 17 1 0 -0.308033 -3.404124 -0.110662 18 1 0 1.291569 -3.330147 0.654642 19 1 0 -2.629636 2.613915 -0.512524 20 1 0 -2.486090 2.526161 1.255666 21 1 0 -3.896232 1.815969 0.442791 22 1 0 3.295775 1.217820 -1.063859 23 1 0 3.439838 1.129509 0.701309 24 1 0 2.540687 2.463299 -0.049242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 C 1.394271 0.000000 3 N 2.374252 1.374121 0.000000 4 C 1.408738 2.496465 2.868566 0.000000 5 C 2.345634 2.766090 2.399159 1.419362 0.000000 6 C 2.704973 2.370829 1.371362 2.460012 1.379188 7 N 3.704292 4.116671 3.510546 2.561032 1.385999 8 C 4.439516 4.445278 3.455263 3.578145 2.176988 9 N 4.048637 3.656937 2.438566 3.607953 2.259123 10 C 3.710990 2.437662 1.463288 4.331669 3.750974 11 O 2.283350 1.230960 2.270238 3.599463 3.996827 12 O 2.308173 3.606460 4.101402 1.233948 2.369253 13 C 4.590025 5.297892 4.887202 3.230191 2.555553 14 C 1.466228 2.418722 3.683545 2.472897 3.710457 15 H 5.506451 5.512804 4.468197 4.576423 3.208649 16 H 4.046431 2.736814 2.103544 4.810774 4.369992 17 H 4.450328 3.323315 2.076150 4.795370 3.913640 18 H 4.046637 2.737177 2.103578 4.810711 4.369824 19 H 4.629893 5.470962 5.218935 3.265412 2.890543 20 H 4.630627 5.471786 5.219733 3.265968 2.891247 21 H 5.579760 6.158774 5.569935 4.259624 3.394306 22 H 2.105744 2.702692 3.998436 3.187831 4.325082 23 H 2.105757 2.702710 3.998442 3.187790 4.325156 24 H 2.076657 3.317983 4.448009 2.487721 3.889371 6 7 8 9 10 6 C 0.000000 7 N 2.195807 0.000000 8 C 2.113189 1.342378 0.000000 9 N 1.353220 2.239314 1.332379 0.000000 10 C 2.481634 4.663320 4.244936 2.969409 0.000000 11 O 3.501607 5.345351 5.608912 4.700948 2.717157 12 O 3.612266 3.075087 4.316711 4.627862 5.564037 13 C 3.624558 1.457619 2.497496 3.638975 6.104094 14 C 4.169514 5.002637 5.859370 5.514800 4.854534 15 H 3.160239 2.117291 1.077991 2.137915 5.103787 16 H 3.188772 5.330238 4.954143 3.708145 1.088710 17 H 2.536305 4.528248 3.814356 2.481994 1.084214 18 H 3.188451 5.329760 4.953430 3.707411 1.088714 19 H 4.056866 2.099503 3.195149 4.231178 6.495227 20 H 4.057530 2.099553 3.195141 4.231522 6.496012 21 H 4.227766 2.069666 2.585986 3.893654 6.646065 22 H 4.640120 5.628336 6.410888 5.974015 5.012302 23 H 4.640102 5.628264 6.410743 5.973877 5.012267 24 H 4.658434 5.019049 6.061920 5.949749 5.738035 11 12 13 14 15 11 O 0.000000 12 O 4.591460 0.000000 13 C 6.522394 3.178302 0.000000 14 C 2.666594 2.767971 5.665773 0.000000 15 H 6.661827 5.192182 2.780913 6.913030 0.000000 16 H 2.717692 6.014604 6.744906 5.030580 5.802381 17 H 3.774561 6.017071 5.983859 5.723001 4.512123 18 H 2.718399 6.014443 6.744642 5.030936 5.801565 19 H 6.662379 2.991587 1.088166 5.561041 3.521982 20 H 6.663243 2.991687 1.088168 5.561720 3.521665 21 H 7.389731 4.265290 1.087027 6.717886 2.417843 22 H 2.648055 3.512554 6.337175 1.088465 7.467404 23 H 2.648087 3.512340 6.337320 1.088459 7.467232 24 H 3.729944 2.262030 5.404465 1.083202 7.063546 16 17 18 19 20 16 H 0.000000 17 H 1.774772 0.000000 18 H 1.774770 1.774793 0.000000 19 H 6.994315 6.462826 7.215954 0.000000 20 H 7.216879 6.463673 6.994876 1.776176 0.000000 21 H 7.310577 6.358526 7.310312 1.775840 1.775849 22 H 4.949998 5.937877 5.258716 6.112573 6.365683 23 H 5.258169 5.937985 4.950331 6.365168 6.113474 24 H 5.967968 6.522701 5.968230 5.193222 5.193768 21 22 23 24 21 H 0.000000 22 H 7.372432 0.000000 23 H 7.372651 1.773238 0.000000 24 H 6.488071 1.775057 1.775047 0.000000 Stoichiometry C8H10N4O2 Framework group C1[X(C8H10N4O2)] Deg. of freedom 66 Full point group C1 NOp 1 RotChk: IX=2 Diff= 2.95D-16 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.256344 -1.093824 -0.000029 2 6 0 -1.837692 0.173467 -0.000093 3 7 0 -1.005819 1.267174 -0.000130 4 6 0 0.125260 -1.368985 0.000067 5 6 0 0.905309 -0.183188 -0.000242 6 6 0 0.352776 1.080483 -0.000067 7 7 0 2.276160 0.021163 0.000150 8 6 0 2.448391 1.352446 0.000392 9 7 0 1.307071 2.039923 0.000306 10 6 0 -1.608967 2.600375 -0.000070 11 8 0 -3.061693 0.304177 -0.000112 12 8 0 0.553623 -2.526194 0.000464 13 6 0 3.332352 -0.983383 -0.000556 14 6 0 -2.197181 -2.218390 0.000042 15 1 0 3.431000 1.795779 0.000568 16 1 0 -2.225910 2.733245 -0.887210 17 1 0 -0.810779 3.334143 -0.000565 18 1 0 -2.225143 2.733563 0.887559 19 1 0 3.258305 -1.607703 -0.888726 20 1 0 3.259258 -1.608053 0.887449 21 1 0 4.287884 -0.465131 -0.000975 22 1 0 -2.827411 -2.180071 -0.886579 23 1 0 -2.827404 -2.179995 0.886659 24 1 0 -1.624201 -3.137640 0.000085 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0724639 0.7020818 0.4277298 Leave Link 202 at Thu Jul 16 12:50:34 2026, MaxMem= 13421772800 cpu: 0.5 elap: 0.0 (Enter /opt/g16/l601.exe) Copying SCF densities to generalized density rwf, IOpCl= 0 IROHF=0. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11157 -19.11028 -14.39334 -14.38407 -14.38018 Alpha occ. eigenvalues -- -14.31998 -10.32124 -10.29971 -10.25478 -10.24644 Alpha occ. eigenvalues -- -10.21398 -10.20837 -10.20352 -10.19814 -1.08438 Alpha occ. eigenvalues -- -1.05435 -1.04331 -0.97967 -0.94553 -0.90376 Alpha occ. eigenvalues -- -0.79744 -0.73658 -0.73002 -0.71486 -0.66139 Alpha occ. eigenvalues -- -0.64811 -0.60642 -0.58187 -0.53361 -0.51265 Alpha occ. eigenvalues -- -0.50883 -0.48279 -0.47823 -0.46817 -0.45728 Alpha occ. eigenvalues -- -0.45718 -0.44270 -0.43315 -0.41662 -0.41247 Alpha occ. eigenvalues -- -0.40029 -0.39925 -0.39553 -0.39486 -0.33047 Alpha occ. eigenvalues -- -0.31609 -0.30692 -0.29234 -0.28150 -0.27856 Alpha occ. eigenvalues -- -0.23034 Alpha virt. eigenvalues -- -0.04126 0.00470 0.02646 0.03630 0.05701 Alpha virt. eigenvalues -- 0.06876 0.08161 0.08752 0.09446 0.10377 Alpha virt. eigenvalues -- 0.11392 0.11894 0.12601 0.12817 0.12924 Alpha virt. eigenvalues -- 0.13068 0.13970 0.15266 0.15593 0.16605 Alpha virt. eigenvalues -- 0.16852 0.18032 0.18500 0.19729 0.20084 Alpha virt. eigenvalues -- 0.20329 0.22081 0.23164 0.24403 0.25126 Alpha virt. eigenvalues -- 0.25215 0.25268 0.26263 0.27851 0.28330 Alpha virt. eigenvalues -- 0.29391 0.30014 0.30302 0.31780 0.32366 Alpha virt. eigenvalues -- 0.33170 0.34245 0.34930 0.35240 0.37352 Alpha virt. eigenvalues -- 0.37821 0.38792 0.39489 0.40586 0.41410 Alpha virt. eigenvalues -- 0.42689 0.43113 0.43883 0.44542 0.45151 Alpha virt. eigenvalues -- 0.46211 0.46615 0.46638 0.47333 0.47605 Alpha virt. eigenvalues -- 0.47811 0.47855 0.48126 0.50314 0.50940 Alpha virt. eigenvalues -- 0.51601 0.52022 0.53114 0.54157 0.54268 Alpha virt. eigenvalues -- 0.55560 0.55829 0.57132 0.58918 0.58936 Alpha virt. eigenvalues -- 0.59191 0.59431 0.60299 0.61098 0.61524 Alpha virt. eigenvalues -- 0.62811 0.63656 0.66420 0.68003 0.69787 Alpha virt. eigenvalues -- 0.70777 0.72149 0.72537 0.73320 0.74619 Alpha virt. eigenvalues -- 0.75712 0.76931 0.77256 0.77824 0.78150 Alpha virt. eigenvalues -- 0.80548 0.82257 0.82948 0.84294 0.87650 Alpha virt. eigenvalues -- 0.88201 0.88317 0.90900 0.92677 0.92865 Alpha virt. eigenvalues -- 0.93365 0.95028 0.95507 0.95537 0.97764 Alpha virt. eigenvalues -- 0.99697 1.00452 1.03178 1.04956 1.05347 Alpha virt. eigenvalues -- 1.05800 1.07389 1.08519 1.09456 1.09720 Alpha virt. eigenvalues -- 1.11429 1.15949 1.17599 1.19311 1.20405 Alpha virt. eigenvalues -- 1.20689 1.21442 1.25187 1.28450 1.32819 Alpha virt. eigenvalues -- 1.33883 1.34296 1.34350 1.36136 1.37009 Alpha virt. eigenvalues -- 1.40105 1.42630 1.42858 1.43211 1.43660 Alpha virt. eigenvalues -- 1.46524 1.48026 1.50451 1.51155 1.51773 Alpha virt. eigenvalues -- 1.52019 1.52464 1.52732 1.52829 1.52939 Alpha virt. eigenvalues -- 1.53279 1.53520 1.54503 1.56872 1.57548 Alpha virt. eigenvalues -- 1.57939 1.58433 1.60271 1.61391 1.61530 Alpha virt. eigenvalues -- 1.62977 1.62983 1.64183 1.67210 1.68243 Alpha virt. eigenvalues -- 1.69453 1.70915 1.71675 1.72219 1.74533 Alpha virt. eigenvalues -- 1.75443 1.76743 1.79047 1.80204 1.81104 Alpha virt. eigenvalues -- 1.82729 1.84610 1.90399 1.92411 1.93949 Alpha virt. eigenvalues -- 1.95423 1.95803 1.96998 1.98634 1.99407 Alpha virt. eigenvalues -- 2.01030 2.02206 2.02274 2.04283 2.05242 Alpha virt. eigenvalues -- 2.06512 2.06816 2.08365 2.09970 2.10772 Alpha virt. eigenvalues -- 2.13219 2.15851 2.16333 2.17655 2.18113 Alpha virt. eigenvalues -- 2.21034 2.22904 2.23325 2.25235 2.25885 Alpha virt. eigenvalues -- 2.27728 2.28330 2.29297 2.30617 2.31197 Alpha virt. eigenvalues -- 2.32821 2.33291 2.35798 2.35876 2.37036 Alpha virt. eigenvalues -- 2.39186 2.40390 2.41012 2.44338 2.45420 Alpha virt. eigenvalues -- 2.46178 2.48980 2.49090 2.50834 2.51359 Alpha virt. eigenvalues -- 2.51433 2.53501 2.54938 2.55927 2.56511 Alpha virt. eigenvalues -- 2.59784 2.60144 2.62521 2.64737 2.65525 Alpha virt. eigenvalues -- 2.66574 2.67775 2.69944 2.70525 2.72328 Alpha virt. eigenvalues -- 2.75025 2.77685 2.78305 2.79395 2.84624 Alpha virt. eigenvalues -- 2.86083 2.86392 2.88960 2.90066 2.91349 Alpha virt. eigenvalues -- 2.92875 2.93618 2.94929 2.95385 2.95942 Alpha virt. eigenvalues -- 2.96898 2.97388 2.97800 2.99169 3.01532 Alpha virt. eigenvalues -- 3.03460 3.03761 3.05039 3.07451 3.09546 Alpha virt. eigenvalues -- 3.09904 3.09975 3.10232 3.11097 3.13669 Alpha virt. eigenvalues -- 3.14110 3.15680 3.16714 3.16953 3.18562 Alpha virt. eigenvalues -- 3.19887 3.23378 3.23775 3.24387 3.24853 Alpha virt. eigenvalues -- 3.25792 3.26571 3.27500 3.29972 3.30639 Alpha virt. eigenvalues -- 3.32538 3.32650 3.33499 3.34483 3.35209 Alpha virt. eigenvalues -- 3.35732 3.37292 3.38024 3.39191 3.40518 Alpha virt. eigenvalues -- 3.40917 3.42342 3.43594 3.44662 3.45412 Alpha virt. eigenvalues -- 3.46864 3.48411 3.50815 3.52175 3.52351 Alpha virt. eigenvalues -- 3.54159 3.55985 3.57179 3.57332 3.58724 Alpha virt. eigenvalues -- 3.59284 3.61050 3.61837 3.64616 3.67927 Alpha virt. eigenvalues -- 3.69918 3.71461 3.72166 3.74625 3.75873 Alpha virt. eigenvalues -- 3.79247 3.82972 3.83268 3.85918 3.88566 Alpha virt. eigenvalues -- 3.90942 3.93674 3.96212 4.02438 4.04640 Alpha virt. eigenvalues -- 4.06473 4.09351 4.11629 4.13260 4.16658 Alpha virt. eigenvalues -- 4.18667 4.19172 4.21412 4.24764 4.26412 Alpha virt. eigenvalues -- 4.28147 4.29306 4.32262 4.34394 4.38506 Alpha virt. eigenvalues -- 4.39449 4.41533 4.43395 4.44852 4.46748 Alpha virt. eigenvalues -- 4.47677 4.50837 4.53848 4.64156 4.66411 Alpha virt. eigenvalues -- 4.66936 4.70169 4.74344 4.75879 4.80103 Alpha virt. eigenvalues -- 4.81328 4.86807 4.89139 4.90571 4.90924 Alpha virt. eigenvalues -- 4.92643 4.99999 5.01177 5.04017 5.04180 Alpha virt. eigenvalues -- 5.05828 5.08387 5.08501 5.10689 5.13729 Alpha virt. eigenvalues -- 5.14024 5.15346 5.16987 5.18486 5.18824 Alpha virt. eigenvalues -- 5.20102 5.22231 5.23968 5.24161 5.25257 Alpha virt. eigenvalues -- 5.30177 5.34453 5.35749 5.37036 5.39928 Alpha virt. eigenvalues -- 5.42183 5.44535 5.45589 5.48621 5.51036 Alpha virt. eigenvalues -- 5.55996 5.58010 5.61204 5.63736 5.64990 Alpha virt. eigenvalues -- 5.71524 5.71938 5.73169 5.77313 5.79659 Alpha virt. eigenvalues -- 5.81037 5.88791 5.94528 5.98819 6.04574 Alpha virt. eigenvalues -- 6.06470 6.15760 6.16639 6.25314 6.30181 Alpha virt. eigenvalues -- 6.35536 6.36596 6.39014 6.47710 6.61343 Alpha virt. eigenvalues -- 6.67087 6.74646 6.80043 6.80810 7.03847 Alpha virt. eigenvalues -- 7.05817 7.07592 7.15562 7.26317 22.43748 Alpha virt. eigenvalues -- 22.44518 22.47200 22.77772 23.14565 23.31377 Alpha virt. eigenvalues -- 23.50372 23.68493 32.35115 32.85810 32.92817 Alpha virt. eigenvalues -- 33.07279 43.94670 43.96751 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.504777 0.416463 -0.071638 0.444644 -0.119978 -0.030453 2 C 0.416463 4.470338 0.417449 -0.063384 -0.000117 -0.096286 3 N -0.071638 0.417449 6.351670 -0.016786 -0.051402 0.425516 4 C 0.444644 -0.063384 -0.016786 4.624590 0.191468 -0.050893 5 C -0.119978 -0.000117 -0.051402 0.191468 5.519922 0.513787 6 C -0.030453 -0.096286 0.425516 -0.050893 0.513787 4.816799 7 N 0.001030 0.001364 0.004359 -0.050912 0.377521 -0.047528 8 C -0.001299 -0.001038 0.010480 -0.002283 -0.144740 -0.160180 9 N 0.001273 -0.000433 -0.058779 0.021687 -0.073899 0.500065 10 C 0.006209 -0.055678 0.265975 0.000088 0.007140 -0.056836 11 O -0.111509 0.645873 -0.114899 -0.000516 0.000083 -0.003577 12 O -0.115149 -0.004629 0.000622 0.687738 -0.131729 -0.001585 13 C 0.000313 -0.000161 -0.000152 -0.006287 -0.052071 0.008047 14 C 0.256149 -0.058760 0.005280 -0.046456 0.002681 0.000949 15 H 0.000008 -0.000007 -0.000142 -0.000025 0.011493 -0.000839 16 H 0.000038 -0.009932 -0.036691 -0.000042 0.000023 0.005702 17 H 0.000089 0.009896 -0.024518 -0.000212 0.000786 -0.024422 18 H 0.000038 -0.009911 -0.036690 -0.000047 0.000021 0.005689 19 H 0.000014 -0.000002 -0.000029 -0.001038 -0.004363 -0.000562 20 H 0.000015 -0.000002 -0.000028 -0.000993 -0.004397 -0.000578 21 H 0.000070 0.000014 0.000006 0.001224 0.006835 -0.000314 22 H -0.035443 -0.010503 -0.000164 0.004608 0.000071 0.000119 23 H -0.035428 -0.010492 -0.000163 0.004582 0.000076 0.000113 24 H -0.032358 0.008948 0.000050 -0.021678 0.006689 0.000243 7 8 9 10 11 12 1 N 0.001030 -0.001299 0.001273 0.006209 -0.111509 -0.115149 2 C 0.001364 -0.001038 -0.000433 -0.055678 0.645873 -0.004629 3 N 0.004359 0.010480 -0.058779 0.265975 -0.114899 0.000622 4 C -0.050912 -0.002283 0.021687 0.000088 -0.000516 0.687738 5 C 0.377521 -0.144740 -0.073899 0.007140 0.000083 -0.131729 6 C -0.047528 -0.160180 0.500065 -0.056836 -0.003577 -0.001585 7 N 6.270955 0.461860 -0.132130 -0.000563 -0.000016 -0.004416 8 C 0.461860 4.882327 0.549551 -0.000289 -0.000031 -0.001834 9 N -0.132130 0.549551 6.569379 -0.011249 -0.000318 -0.000335 10 C -0.000563 -0.000289 -0.011249 4.905451 0.006852 0.000056 11 O -0.000016 -0.000031 -0.000318 0.006852 8.076528 -0.000312 12 O -0.004416 -0.001834 -0.000335 0.000056 -0.000312 8.062273 13 C 0.277680 -0.043325 0.001934 0.000041 -0.000001 0.004881 14 C -0.000202 0.000070 0.000116 -0.000896 -0.001652 -0.017564 15 H -0.035729 0.416753 -0.020915 -0.000018 -0.000000 -0.000028 16 H 0.000021 -0.000025 0.000445 0.408631 0.004473 -0.000001 17 H 0.000412 -0.000008 0.015196 0.405024 0.002162 0.000003 18 H 0.000021 -0.000025 0.000446 0.408656 0.004460 -0.000001 19 H -0.036389 0.001363 -0.000122 -0.000001 0.000000 0.002559 20 H -0.036367 0.001367 -0.000122 -0.000001 0.000000 0.002561 21 H -0.025097 -0.009676 0.000492 -0.000000 0.000000 0.001237 22 H 0.000006 -0.000004 0.000001 -0.000059 0.004532 0.000856 23 H 0.000006 -0.000004 0.000001 -0.000058 0.004533 0.000856 24 H 0.000007 0.000032 0.000013 -0.000016 0.002029 0.020872 13 14 15 16 17 18 1 N 0.000313 0.256149 0.000008 0.000038 0.000089 0.000038 2 C -0.000161 -0.058760 -0.000007 -0.009932 0.009896 -0.009911 3 N -0.000152 0.005280 -0.000142 -0.036691 -0.024518 -0.036690 4 C -0.006287 -0.046456 -0.000025 -0.000042 -0.000212 -0.000047 5 C -0.052071 0.002681 0.011493 0.000023 0.000786 0.000021 6 C 0.008047 0.000949 -0.000839 0.005702 -0.024422 0.005689 7 N 0.277680 -0.000202 -0.035729 0.000021 0.000412 0.000021 8 C -0.043325 0.000070 0.416753 -0.000025 -0.000008 -0.000025 9 N 0.001934 0.000116 -0.020915 0.000445 0.015196 0.000446 10 C 0.000041 -0.000896 -0.000018 0.408631 0.405024 0.408656 11 O -0.000001 -0.001652 -0.000000 0.004473 0.002162 0.004460 12 O 0.004881 -0.017564 -0.000028 -0.000001 0.000003 -0.000001 13 C 4.891429 0.000029 -0.006482 -0.000001 0.000014 -0.000001 14 C 0.000029 4.926320 0.000000 -0.000065 -0.000000 -0.000065 15 H -0.006482 0.000000 0.434930 0.000000 -0.000103 0.000000 16 H -0.000001 -0.000065 0.000000 0.528978 -0.020580 -0.035004 17 H 0.000014 -0.000000 -0.000103 -0.020580 0.497340 -0.020590 18 H -0.000001 -0.000065 0.000000 -0.035004 -0.020590 0.528967 19 H 0.412380 -0.000006 0.000131 0.000000 0.000000 -0.000000 20 H 0.412353 -0.000006 0.000131 -0.000000 0.000000 0.000000 21 H 0.390481 -0.000001 0.001252 -0.000000 -0.000001 -0.000000 22 H -0.000003 0.409804 0.000000 0.000043 -0.000001 -0.000022 23 H -0.000003 0.409813 0.000000 -0.000022 -0.000001 0.000043 24 H -0.000027 0.401305 0.000000 -0.000000 -0.000002 -0.000000 19 20 21 22 23 24 1 N 0.000014 0.000015 0.000070 -0.035443 -0.035428 -0.032358 2 C -0.000002 -0.000002 0.000014 -0.010503 -0.010492 0.008948 3 N -0.000029 -0.000028 0.000006 -0.000164 -0.000163 0.000050 4 C -0.001038 -0.000993 0.001224 0.004608 0.004582 -0.021678 5 C -0.004363 -0.004397 0.006835 0.000071 0.000076 0.006689 6 C -0.000562 -0.000578 -0.000314 0.000119 0.000113 0.000243 7 N -0.036389 -0.036367 -0.025097 0.000006 0.000006 0.000007 8 C 0.001363 0.001367 -0.009676 -0.000004 -0.000004 0.000032 9 N -0.000122 -0.000122 0.000492 0.000001 0.000001 0.000013 10 C -0.000001 -0.000001 -0.000000 -0.000059 -0.000058 -0.000016 11 O 0.000000 0.000000 0.000000 0.004532 0.004533 0.002029 12 O 0.002559 0.002561 0.001237 0.000856 0.000856 0.020872 13 C 0.412380 0.412353 0.390481 -0.000003 -0.000003 -0.000027 14 C -0.000006 -0.000006 -0.000001 0.409804 0.409813 0.401305 15 H 0.000131 0.000131 0.001252 0.000000 0.000000 0.000000 16 H 0.000000 -0.000000 -0.000000 0.000043 -0.000022 -0.000000 17 H 0.000000 0.000000 -0.000001 -0.000001 -0.000001 -0.000002 18 H -0.000000 0.000000 -0.000000 -0.000022 0.000043 -0.000000 19 H 0.519291 -0.034300 -0.020006 0.000003 -0.000002 -0.000003 20 H -0.034300 0.519311 -0.020009 -0.000002 0.000003 -0.000003 21 H -0.020006 -0.020009 0.509143 -0.000000 -0.000000 -0.000002 22 H 0.000003 -0.000002 -0.000000 0.529175 -0.034090 -0.020884 23 H -0.000002 0.000003 -0.000000 -0.034090 0.529163 -0.020886 24 H -0.000003 -0.000003 -0.000002 -0.020884 -0.020886 0.499823 Mulliken charges: 1 1 N -0.077875 2 C 0.350991 3 N -0.069326 4 C 0.280924 5 C -0.055900 6 C 0.197024 7 N -0.025892 8 C 0.040956 9 N -0.362297 10 C -0.288459 11 O -0.518695 12 O -0.506932 13 C -0.291067 14 C -0.286845 15 H 0.199591 16 H 0.154012 17 H 0.159514 18 H 0.154016 19 H 0.161079 20 H 0.161065 21 H 0.164351 22 H 0.151957 23 H 0.151962 24 H 0.155847 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.077875 2 C 0.350991 3 N -0.069326 4 C 0.280924 5 C -0.055900 6 C 0.197024 7 N -0.025892 8 C 0.240547 9 N -0.362297 10 C 0.179084 11 O -0.518695 12 O -0.506932 13 C 0.195428 14 C 0.172921 Electronic spatial extent (au): = 2544.9454 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.7808 Y= 1.7272 Z= -0.0020 Tot= 6.0334 Quadrupole moment (field-independent basis, Debye-Ang): XX= -73.4005 YY= -88.5763 ZZ= -79.9250 XY= 2.4540 XZ= -0.0037 YZ= 0.0029 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.2334 YY= -7.9424 ZZ= 0.7090 XY= 2.4540 XZ= -0.0037 YZ= 0.0029 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 135.7026 YYY= 21.6601 ZZZ= 0.0001 XYY= -33.0000 XXY= -11.1753 XXZ= -0.0052 XZZ= -4.9380 YZZ= -3.9100 YYZ= -0.0139 XYZ= 0.0052 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1834.5620 YYYY= -1390.9860 ZZZZ= -97.8820 XXXY= 45.9670 XXXZ= -0.0259 YYYX= -11.8161 YYYZ= 0.0069 ZZZX= -0.0052 ZZZY= 0.0013 XXYY= -471.1038 XXZZ= -329.5972 YYZZ= -232.4669 XXYZ= 0.0117 YYXZ= -0.0054 ZZXY= -9.3836 N-N= 9.299259607578D+02 E-N=-3.447932298236D+03 KE= 6.773549769628D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Thu Jul 16 12:50:35 2026, MaxMem= 13421772800 cpu: 15.4 elap: 0.8 (Enter /opt/g16/l9999.exe) 1\1\GINC-DIRAC\FOpt\RB3LYP\def2TZVP\C8H10N4O2\NORA\16-Jul-2026\0\\#P B 3LYP/def2TZVP Opt SCRF=(SMD,Solvent=Water)\\Caffeine in water\\0,1\N,1 .5363650331,0.6456741732,-0.0582344576\C,1.6772383022,-0.7391070059,-0 .139024288\N,0.5407285814,-1.5095696896,-0.084801165\C,0.3214809294,1. 346079213,0.0760482161\C,-0.7957769901,0.4719530283,0.1232434905\C,-0. 6809039362,-0.9002389714,0.0454464543\N,-2.1547025779,0.7149930762,0.2 467192687\C,-2.7452978259,-0.4904269063,0.2349145913\N,-1.8896919732,- 1.5046364035,0.1142824273\C,0.680981424,-2.9636919193,-0.1688826396\O, 2.7899037458,-1.2525879007,-0.2555413875\O,0.2895562277,2.5779227462,0 .1406326036\C,-2.8280966818,2.0022869079,0.3653317718\C,2.7855971228,1 .4106516892,-0.1218988226\H,-3.8148350028,-0.5972308571,0.3170599163\H ,1.1481755412,-3.2417729029,-1.1121169394\H,-0.3080333667,-3.404123732 7,-0.1106621252\H,1.2915685829,-3.3301473905,0.6546415827\H,-2.6296359 826,2.613914573,-0.5125235424\H,-2.4860898023,2.5261614994,1.255666336 8\H,-3.8962319827,1.8159689469,0.442791316\H,3.2957754991,1.2178195078 ,-1.0638594991\H,3.4398379081,1.1295092598,0.7013087892\H,2.5406872243 ,2.4632990589,-0.049241898\\Version=ES64L-G16RevB.01\State=1-A\HF=-680 .6599849\RMSD=6.389e-09\RMSF=6.795e-06\Dipole=-2.3641951,0.0809559,0.1 962543\Quadrupole=5.2863065,-5.8446984,0.5583919,-1.9730853,-0.4851994 ,-0.1604251\PG=C01 [X(C8H10N4O2)]\\@ A great many people think they are thinking when they are merely rearranging their prejudices. -- William James Job cpu time: 0 days 15 hours 34 minutes 52.0 seconds. Elapsed time: 0 days 0 hours 37 minutes 52.1 seconds. File lengths (MBytes): RWF= 207 Int= 0 D2E= 0 Chk= 21 Scr= 1 Normal termination of Gaussian 16 at Thu Jul 16 12:50:35 2026.