Entering Gaussian System, Link 0=g16 Input=unsubs-gfn2-03.co Output=unsubs-gfn2-03.log Initial command: /gpfs01/software/gaussian_avx2/g16/l1.exe "/tmp/Gau-253760.inp" -scrdir="/tmp/" Entering Link 1 = /gpfs01/software/gaussian_avx2/g16/l1.exe PID= 253761. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2016, 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 A.03, 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-G16RevA.03 25-Dec-2016 12-Aug-2024 ****************************************** %chk=unsubs-gfn2-03.chk %nproc=8 Will use up to 8 processors via shared memory. %mem=2000MB ---------------------------------------------------------------------- #P EmpiricalDispersion=GD3BJ B3LYP/6-311++G** opt output=picket densit y=current ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,22=-1,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99/10=1024/99; 2/9=110/2; 3/5=4,6=6,7=1111,11=2,25=1,30=1,71=1,74=-5,124=41/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,22=-1,28=1/1; 99/9=1,10=1024/99; Leave Link 1 at Mon Aug 12 17:26:20 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l101.exe) ------------------ unsubs-gfn2-03-opt ------------------ Symbolic Z-matrix: Charge = 1 Multiplicity = 1 O -1.0932 1.20634 0.59283 C -0.01224 1.98137 1.04594 O 0.9609 1.88245 0.04755 O 0.83878 0.53709 -0.37656 C -0.56029 0.24943 -0.29364 C -0.68464 -1.18787 0.25412 C -2.00922 -1.55547 0.78763 C -1.25033 0.34453 -1.65665 O 0.27275 -1.9396 0.20591 N 2.77345 -1.43121 -0.50392 H 0.35708 1.59392 2.0111 H -0.30881 3.02859 1.12945 H -0.95628 1.27685 -2.13384 H -2.32556 0.35157 -1.50929 H -0.96389 -0.48985 -2.29093 H -2.68373 -1.74909 -0.0479 H -1.94245 -2.45772 1.39051 H -2.43041 -0.72564 1.35246 H 2.79977 -0.42461 -0.70053 H 1.75072 -1.65841 -0.22256 H 3.40512 -1.65876 0.26681 H 3.03564 -1.96321 -1.33605 Add virtual bond connecting atoms H20 and O9 Dist= 2.96D+00. ITRead= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITRead= 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 NAtoms= 22 NQM= 22 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= 16 12 16 16 12 12 12 12 16 14 AtmWgt= 15.9949146 12.0000000 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 15.9949146 14.0030740 NucSpn= 0 0 0 0 0 0 0 0 0 2 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 2.0440000 NMagM= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.4037610 AtZNuc= 8.0000000 6.0000000 8.0000000 8.0000000 6.0000000 6.0000000 6.0000000 6.0000000 8.0000000 7.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 1 1 1 1 1 1 1 1 1 AtmWgt= 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 NucSpn= 1 1 1 1 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= 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 Atom 21 22 IAtWgt= 1 1 AtmWgt= 1.0078250 1.0078250 NucSpn= 1 1 AtZEff= -0.0000000 -0.0000000 NQMom= 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 AtZNuc= 1.0000000 1.0000000 Leave Link 101 at Mon Aug 12 17:26:22 2024, MaxMem= 262144000 cpu: 1.1 elap: 1.1 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4052 estimate D2E/DX2 ! ! R2 R(1,5) 1.4091 estimate D2E/DX2 ! ! R3 R(2,3) 1.3977 estimate D2E/DX2 ! ! R4 R(2,11) 1.1036 estimate D2E/DX2 ! ! R5 R(2,12) 1.0916 estimate D2E/DX2 ! ! R6 R(3,4) 1.4159 estimate D2E/DX2 ! ! R7 R(4,5) 1.4307 estimate D2E/DX2 ! ! R8 R(5,6) 1.5431 estimate D2E/DX2 ! ! R9 R(5,8) 1.5307 estimate D2E/DX2 ! ! R10 R(6,7) 1.4746 estimate D2E/DX2 ! ! R11 R(6,9) 1.2182 estimate D2E/DX2 ! ! R12 R(7,16) 1.0911 estimate D2E/DX2 ! ! R13 R(7,17) 1.0872 estimate D2E/DX2 ! ! R14 R(7,18) 1.0886 estimate D2E/DX2 ! ! R15 R(8,13) 1.0878 estimate D2E/DX2 ! ! R16 R(8,14) 1.0853 estimate D2E/DX2 ! ! R17 R(8,15) 1.0865 estimate D2E/DX2 ! ! R18 R(9,20) 1.5643 estimate D2E/DX2 ! ! R19 R(10,19) 1.026 estimate D2E/DX2 ! ! R20 R(10,20) 1.0848 estimate D2E/DX2 ! ! R21 R(10,21) 1.0222 estimate D2E/DX2 ! ! R22 R(10,22) 1.0219 estimate D2E/DX2 ! ! A1 A(2,1,5) 106.6484 estimate D2E/DX2 ! ! A2 A(1,2,3) 105.4401 estimate D2E/DX2 ! ! A3 A(1,2,11) 110.2301 estimate D2E/DX2 ! ! A4 A(1,2,12) 110.1699 estimate D2E/DX2 ! ! A5 A(3,2,11) 111.5206 estimate D2E/DX2 ! ! A6 A(3,2,12) 108.1621 estimate D2E/DX2 ! ! A7 A(11,2,12) 111.1496 estimate D2E/DX2 ! ! A8 A(2,3,4) 102.7773 estimate D2E/DX2 ! ! A9 A(3,4,5) 104.953 estimate D2E/DX2 ! ! A10 A(1,5,4) 105.6491 estimate D2E/DX2 ! ! A11 A(1,5,6) 112.2554 estimate D2E/DX2 ! ! A12 A(1,5,8) 110.3352 estimate D2E/DX2 ! ! A13 A(4,5,6) 106.6569 estimate D2E/DX2 ! ! A14 A(4,5,8) 112.1308 estimate D2E/DX2 ! ! A15 A(6,5,8) 109.732 estimate D2E/DX2 ! ! A16 A(5,6,7) 115.6588 estimate D2E/DX2 ! ! A17 A(5,6,9) 119.8267 estimate D2E/DX2 ! ! A18 A(7,6,9) 124.5034 estimate D2E/DX2 ! ! A19 A(6,7,16) 108.8133 estimate D2E/DX2 ! ! A20 A(6,7,17) 110.6315 estimate D2E/DX2 ! ! A21 A(6,7,18) 110.1974 estimate D2E/DX2 ! ! A22 A(16,7,17) 108.381 estimate D2E/DX2 ! ! A23 A(16,7,18) 107.0617 estimate D2E/DX2 ! ! A24 A(17,7,18) 111.6331 estimate D2E/DX2 ! ! A25 A(5,8,13) 108.784 estimate D2E/DX2 ! ! A26 A(5,8,14) 109.0335 estimate D2E/DX2 ! ! A27 A(5,8,15) 110.6869 estimate D2E/DX2 ! ! A28 A(13,8,14) 108.7713 estimate D2E/DX2 ! ! A29 A(13,8,15) 109.3185 estimate D2E/DX2 ! ! A30 A(14,8,15) 110.2075 estimate D2E/DX2 ! ! A31 A(6,9,20) 129.9742 estimate D2E/DX2 ! ! A32 A(19,10,20) 106.2233 estimate D2E/DX2 ! ! A33 A(19,10,21) 110.3072 estimate D2E/DX2 ! ! A34 A(19,10,22) 110.3746 estimate D2E/DX2 ! ! A35 A(20,10,21) 109.9028 estimate D2E/DX2 ! ! A36 A(20,10,22) 110.1259 estimate D2E/DX2 ! ! A37 A(21,10,22) 109.8501 estimate D2E/DX2 ! ! A38 L(9,20,10,2,-1) 178.1541 estimate D2E/DX2 ! ! A39 L(9,20,10,2,-2) 179.5399 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 24.9912 estimate D2E/DX2 ! ! D2 D(5,1,2,11) -95.498 estimate D2E/DX2 ! ! D3 D(5,1,2,12) 141.4761 estimate D2E/DX2 ! ! D4 D(2,1,5,4) -2.4239 estimate D2E/DX2 ! ! D5 D(2,1,5,6) 113.4421 estimate D2E/DX2 ! ! D6 D(2,1,5,8) -123.8263 estimate D2E/DX2 ! ! D7 D(1,2,3,4) -37.4876 estimate D2E/DX2 ! ! D8 D(11,2,3,4) 82.1513 estimate D2E/DX2 ! ! D9 D(12,2,3,4) -155.3325 estimate D2E/DX2 ! ! D10 D(2,3,4,5) 35.7094 estimate D2E/DX2 ! ! D11 D(3,4,5,1) -20.6253 estimate D2E/DX2 ! ! D12 D(3,4,5,6) -140.2526 estimate D2E/DX2 ! ! D13 D(3,4,5,8) 99.6075 estimate D2E/DX2 ! ! D14 D(1,5,6,7) 47.644 estimate D2E/DX2 ! ! D15 D(1,5,6,9) -133.5125 estimate D2E/DX2 ! ! D16 D(4,5,6,7) 162.8998 estimate D2E/DX2 ! ! D17 D(4,5,6,9) -18.2568 estimate D2E/DX2 ! ! D18 D(8,5,6,7) -75.4275 estimate D2E/DX2 ! ! D19 D(8,5,6,9) 103.416 estimate D2E/DX2 ! ! D20 D(1,5,8,13) 69.1663 estimate D2E/DX2 ! ! D21 D(1,5,8,14) -49.3159 estimate D2E/DX2 ! ! D22 D(1,5,8,15) -170.705 estimate D2E/DX2 ! ! D23 D(4,5,8,13) -48.303 estimate D2E/DX2 ! ! D24 D(4,5,8,14) -166.7852 estimate D2E/DX2 ! ! D25 D(4,5,8,15) 71.8256 estimate D2E/DX2 ! ! D26 D(6,5,8,13) -166.637 estimate D2E/DX2 ! ! D27 D(6,5,8,14) 74.8808 estimate D2E/DX2 ! ! D28 D(6,5,8,15) -46.5084 estimate D2E/DX2 ! ! D29 D(5,6,7,16) 76.695 estimate D2E/DX2 ! ! D30 D(5,6,7,17) -164.3429 estimate D2E/DX2 ! ! D31 D(5,6,7,18) -40.4085 estimate D2E/DX2 ! ! D32 D(9,6,7,16) -102.0875 estimate D2E/DX2 ! ! D33 D(9,6,7,17) 16.8746 estimate D2E/DX2 ! ! D34 D(9,6,7,18) 140.809 estimate D2E/DX2 ! ! D35 D(5,6,9,20) 6.6711 estimate D2E/DX2 ! ! D36 D(7,6,9,20) -174.5939 estimate D2E/DX2 ! ! D37 D(6,9,10,19) 2.6031 estimate D2E/DX2 ! ! D38 D(6,9,10,21) 121.3452 estimate D2E/DX2 ! ! D39 D(6,9,10,22) -116.9174 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= 110 maximum allowed number of steps= 132. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 17:26:22 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.093197 1.206337 0.592830 2 6 0 -0.012240 1.981374 1.045939 3 8 0 0.960901 1.882446 0.047553 4 8 0 0.838778 0.537095 -0.376561 5 6 0 -0.560288 0.249426 -0.293638 6 6 0 -0.684637 -1.187867 0.254116 7 6 0 -2.009223 -1.555468 0.787632 8 6 0 -1.250325 0.344532 -1.656650 9 8 0 0.272748 -1.939600 0.205909 10 7 0 2.773449 -1.431212 -0.503923 11 1 0 0.357079 1.593923 2.011095 12 1 0 -0.308815 3.028595 1.129448 13 1 0 -0.956280 1.276854 -2.133836 14 1 0 -2.325561 0.351574 -1.509293 15 1 0 -0.963887 -0.489851 -2.290929 16 1 0 -2.683734 -1.749087 -0.047898 17 1 0 -1.942451 -2.457720 1.390513 18 1 0 -2.430414 -0.725640 1.352457 19 1 0 2.799773 -0.424606 -0.700528 20 1 0 1.750721 -1.658408 -0.222558 21 1 0 3.405123 -1.658764 0.266812 22 1 0 3.035641 -1.963206 -1.336054 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.405154 0.000000 3 O 2.230194 1.397700 0.000000 4 O 2.262771 2.198564 1.415894 0.000000 5 C 1.409077 2.257093 2.257693 1.430739 0.000000 6 C 2.452318 3.335145 3.489597 2.386219 1.543150 7 C 2.916268 4.069879 4.603108 3.720924 2.554643 8 C 2.414033 3.393537 3.187320 2.457654 1.530686 9 O 3.451439 4.020063 3.886729 2.606468 2.394855 10 N 4.807336 4.669891 3.817039 2.762861 3.739327 11 H 2.065187 1.103649 2.074450 2.655150 2.821529 12 H 2.055197 1.091605 2.023939 3.129313 3.132441 13 H 2.731012 3.390949 2.966611 2.618682 2.144468 14 H 2.582298 3.812731 3.945652 3.366087 2.145796 15 H 3.348110 4.259962 3.847220 2.822947 2.167624 16 H 3.416852 4.716959 5.145922 4.212213 2.926341 17 H 3.844847 4.852834 5.391663 4.452718 3.474965 18 H 2.469356 3.642725 4.472796 3.907892 2.675398 19 H 4.414518 4.092225 3.043611 2.208014 3.451071 20 H 4.118191 4.238529 3.637915 2.382350 2.997607 21 H 5.343218 5.053318 4.308419 3.438292 4.436190 22 H 5.551027 5.524779 4.583444 3.463862 4.348917 6 7 8 9 10 6 C 0.000000 7 C 1.474550 0.000000 8 C 2.513818 3.187545 0.000000 9 O 1.218200 2.386074 3.317550 0.000000 10 N 3.548549 4.955553 4.546736 2.648740 0.000000 11 H 3.451160 4.124913 4.194887 3.968827 4.616882 12 H 4.322731 4.901210 3.981579 5.086658 5.661989 13 H 3.442522 4.203060 1.087838 4.162990 4.888876 14 H 2.858692 3.002123 1.085309 3.865566 5.494451 15 H 2.653764 3.421375 1.086532 3.140897 4.248203 16 H 2.098230 1.091129 3.004329 2.973466 5.485421 17 H 2.118022 1.087190 4.197244 2.564925 5.184816 18 H 2.113704 1.088596 3.404791 3.177319 5.569934 19 H 3.692564 5.159449 4.231907 3.082644 1.025964 20 H 2.525786 3.894645 3.882611 1.564307 1.084784 21 H 4.116801 5.440319 5.420896 3.145529 1.022167 22 H 4.119498 5.488803 4.878314 3.164141 1.021863 11 12 13 14 15 11 H 0.000000 12 H 1.810801 0.000000 13 H 4.359575 3.759898 0.000000 14 H 4.597077 4.265754 1.766671 0.000000 15 H 4.959282 4.950511 1.773692 1.781321 0.000000 16 H 4.966056 5.463756 4.060980 2.583940 3.094307 17 H 4.699869 5.730320 5.228825 4.055587 4.287553 18 H 3.685688 4.318008 4.282207 3.059575 3.934534 19 H 4.170625 4.993668 4.365463 5.246485 4.086413 20 H 4.184388 5.295055 4.426804 4.723535 3.607323 21 H 4.786760 6.042252 5.779516 6.327460 5.195830 22 H 5.570572 6.494779 5.202872 5.842149 4.367927 16 17 18 19 20 16 H 0.000000 17 H 1.766547 0.000000 18 H 1.752886 1.799904 0.000000 19 H 5.678823 5.567288 5.626742 0.000000 20 H 4.438819 4.108578 4.564276 1.688560 0.000000 21 H 6.097654 5.522462 6.008564 1.680876 1.725263 22 H 5.866554 5.697378 6.215901 1.681314 1.727367 21 22 21 H 0.000000 22 H 1.672837 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 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 8 0 -1.694439 -0.286180 -0.365686 2 6 0 -1.394740 -1.545780 -0.911620 3 8 0 -0.428023 -2.097321 -0.066145 4 8 0 0.361834 -0.974598 0.280807 5 6 0 -0.563062 0.113074 0.373286 6 6 0 0.135689 1.341748 -0.245920 7 6 0 -0.749944 2.461681 -0.614298 8 6 0 -0.953726 0.416230 1.821897 9 8 0 1.346433 1.346399 -0.380417 10 7 0 3.087219 -0.611646 0.008879 11 1 0 -1.015467 -1.434651 -1.942077 12 1 0 -2.277229 -2.187685 -0.883826 13 1 0 -1.222778 -0.515629 2.314484 14 1 0 -1.816336 1.074856 1.825429 15 1 0 -0.126599 0.878224 2.353851 16 1 0 -1.031237 3.000572 0.291812 17 1 0 -0.237447 3.152698 -1.278997 18 1 0 -1.668693 2.083626 -1.059286 19 1 0 2.522593 -1.428724 0.266137 20 1 0 2.388386 0.204069 -0.142776 21 1 0 3.602025 -0.793996 -0.855152 22 1 0 3.740502 -0.379964 0.759711 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3857592 1.2598239 0.8501052 Leave Link 202 at Mon Aug 12 17:26:23 2024, MaxMem= 262144000 cpu: 1.0 elap: 1.0 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 624.8529242247 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0310854538 Hartrees. Nuclear repulsion after empirical dispersion term = 624.8218387709 Hartrees. Leave Link 301 at Mon Aug 12 17:26:24 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.38D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 17:26:36 2024, MaxMem= 262144000 cpu: 11.6 elap: 11.6 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 17:26:37 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= -553.342106834009 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Mon Aug 12 17:26:49 2024, MaxMem= 262144000 cpu: 11.5 elap: 11.7 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 950000000 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. E= -553.024775510718 DIIS: error= 2.01D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.024775510718 IErMin= 1 ErrMin= 2.01D-02 ErrMax= 2.01D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.46D-01 BMatP= 3.46D-01 IDIUse=3 WtCom= 7.99D-01 WtEn= 2.01D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.233 Goal= None Shift= 0.000 GapD= 0.233 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=7.09D-03 MaxDP=7.01D-01 OVMax= 1.51D-01 Cycle 2 Pass 1 IDiag 1: RMSU= 3.35D-03 CP: 1.07D+00 E= -553.121191731246 Delta-E= -0.096416220527 Rises=F Damp=T DIIS: error= 7.72D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.121191731246 IErMin= 2 ErrMin= 7.72D-03 ErrMax= 7.72D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-02 BMatP= 3.46D-01 IDIUse=3 WtCom= 9.23D-01 WtEn= 7.72D-02 Coeff-Com: 0.107D+00 0.893D+00 Coeff-En: 0.217D+00 0.783D+00 Coeff: 0.115D+00 0.885D+00 Gap= 0.226 Goal= None Shift= 0.000 RMSDP=2.70D-03 MaxDP=3.00D-01 DE=-9.64D-02 OVMax= 1.50D-01 Cycle 3 Pass 1 IDiag 1: RMSU= 2.22D-03 CP: 9.91D-01 7.65D-01 E= -553.248090696966 Delta-E= -0.126898965720 Rises=F Damp=F DIIS: error= 9.05D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -553.248090696966 IErMin= 2 ErrMin= 7.72D-03 ErrMax= 9.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-02 BMatP= 2.82D-02 IDIUse=3 WtCom= 9.51D-02 WtEn= 9.05D-01 Coeff-Com: -0.468D-02 0.525D+00 0.480D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.445D-03 0.499D-01 0.951D+00 Gap= 0.219 Goal= None Shift= 0.000 RMSDP=2.81D-03 MaxDP=2.64D-01 DE=-1.27D-01 OVMax= 1.66D-01 Cycle 4 Pass 1 IDiag 1: RMSU= 1.20D-03 CP: 1.05D+00 1.20D+00 1.88D-01 E= -553.168191004832 Delta-E= 0.079899692133 Rises=F Damp=F DIIS: error= 2.25D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -553.248090696966 IErMin= 2 ErrMin= 7.72D-03 ErrMax= 2.25D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-01 BMatP= 2.82D-02 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 Coeff-En: 0.000D+00 0.000D+00 0.753D+00 0.247D+00 Coeff: 0.000D+00 0.000D+00 0.753D+00 0.247D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.64D-03 MaxDP=1.84D-01 DE= 7.99D-02 OVMax= 8.33D-02 Cycle 5 Pass 1 IDiag 1: RMSU= 2.26D-04 CP: 1.01D+00 9.18D-01 6.19D-01 5.10D-01 E= -553.266997514588 Delta-E= -0.098806509756 Rises=F Damp=F DIIS: error= 4.68D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.266997514588 IErMin= 5 ErrMin= 4.68D-03 ErrMax= 4.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.38D-03 BMatP= 2.82D-02 IDIUse=3 WtCom= 9.53D-01 WtEn= 4.68D-02 Coeff-Com: 0.573D-02 0.719D-02 0.354D+00 0.249D-01 0.608D+00 Coeff-En: 0.000D+00 0.000D+00 0.245D+00 0.000D+00 0.755D+00 Coeff: 0.546D-02 0.685D-02 0.349D+00 0.238D-01 0.615D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.22D-04 MaxDP=5.58D-02 DE=-9.88D-02 OVMax= 1.91D-02 Cycle 6 Pass 1 IDiag 1: RMSU= 1.02D-04 CP: 9.97D-01 8.32D-01 7.58D-01 3.81D-01 8.28D-01 E= -553.273048851131 Delta-E= -0.006051336542 Rises=F Damp=F DIIS: error= 4.49D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.273048851131 IErMin= 6 ErrMin= 4.49D-04 ErrMax= 4.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.93D-05 BMatP= 8.38D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.49D-03 Coeff-Com: 0.106D-02-0.302D-02 0.125D+00-0.280D-01 0.384D+00 0.520D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.105D-02-0.301D-02 0.125D+00-0.279D-01 0.383D+00 0.522D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.79D-05 MaxDP=4.15D-03 DE=-6.05D-03 OVMax= 1.47D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.82D-05 CP: 9.98D-01 8.40D-01 7.54D-01 3.74D-01 8.60D-01 CP: 6.82D-01 E= -553.273114944510 Delta-E= -0.000066093380 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.273114944510 IErMin= 7 ErrMin= 1.33D-04 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-06 BMatP= 9.93D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.33D-03 Coeff-Com: 0.343D-03-0.171D-02 0.554D-01-0.181D-01 0.191D+00 0.286D+00 Coeff-Com: 0.487D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.100D+01 Coeff: 0.343D-03-0.170D-02 0.553D-01-0.181D-01 0.191D+00 0.285D+00 Coeff: 0.488D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=4.03D-04 DE=-6.61D-05 OVMax= 3.48D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 8.32D-06 CP: 9.98D-01 8.40D-01 7.55D-01 3.74D-01 8.68D-01 CP: 6.84D-01 8.01D-01 E= -553.273117748953 Delta-E= -0.000002804442 Rises=F Damp=F DIIS: error= 4.49D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.273117748953 IErMin= 8 ErrMin= 4.49D-05 ErrMax= 4.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-07 BMatP= 4.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.442D-03 0.140D-01-0.680D-02 0.545D-01 0.844D-01 Coeff-Com: 0.278D+00 0.576D+00 Coeff: 0.112D-03-0.442D-03 0.140D-01-0.680D-02 0.545D-01 0.844D-01 Coeff: 0.278D+00 0.576D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=5.33D-06 MaxDP=7.01D-04 DE=-2.80D-06 OVMax= 1.28D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.03D-06 CP: 9.99D-01 8.40D-01 7.55D-01 3.74D-01 8.64D-01 CP: 6.69D-01 7.55D-01 6.83D-01 E= -553.273118118209 Delta-E= -0.000000369256 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.273118118209 IErMin= 9 ErrMin= 1.33D-05 ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.77D-08 BMatP= 5.88D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.458D-04-0.159D-03 0.304D-02-0.226D-02 0.137D-01 0.206D-01 Coeff-Com: 0.106D+00 0.333D+00 0.526D+00 Coeff: 0.458D-04-0.159D-03 0.304D-02-0.226D-02 0.137D-01 0.206D-01 Coeff: 0.106D+00 0.333D+00 0.526D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=3.99D-04 DE=-3.69D-07 OVMax= 3.92D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 8.43D-07 CP: 9.98D-01 8.40D-01 7.55D-01 3.74D-01 8.67D-01 CP: 6.75D-01 7.68D-01 7.05D-01 6.43D-01 E= -553.273118170554 Delta-E= -0.000000052345 Rises=F Damp=F DIIS: error= 1.43D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -553.273118170554 IErMin=10 ErrMin= 1.43D-06 ErrMax= 1.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-09 BMatP= 6.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.130D-04-0.482D-04 0.170D-03-0.301D-03 0.108D-02 0.114D-02 Coeff-Com: 0.169D-01 0.837D-01 0.198D+00 0.699D+00 Coeff: 0.130D-04-0.482D-04 0.170D-03-0.301D-03 0.108D-02 0.114D-02 Coeff: 0.169D-01 0.837D-01 0.198D+00 0.699D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.45D-07 MaxDP=2.10D-05 DE=-5.23D-08 OVMax= 8.59D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.20D-07 CP: 9.98D-01 8.40D-01 7.55D-01 3.74D-01 8.67D-01 CP: 6.74D-01 7.72D-01 7.20D-01 6.70D-01 8.42D-01 E= -553.273118171748 Delta-E= -0.000000001193 Rises=F Damp=F DIIS: error= 7.17D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -553.273118171748 IErMin=11 ErrMin= 7.17D-07 ErrMax= 7.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.08D-10 BMatP= 1.65D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.349D-05-0.137D-04-0.142D-03 0.106D-04-0.443D-03-0.884D-03 Coeff-Com: 0.825D-03 0.194D-01 0.624D-01 0.366D+00 0.553D+00 Coeff: 0.349D-05-0.137D-04-0.142D-03 0.106D-04-0.443D-03-0.884D-03 Coeff: 0.825D-03 0.194D-01 0.624D-01 0.366D+00 0.553D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.08D-07 MaxDP=8.87D-06 DE=-1.19D-09 OVMax= 5.00D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.42D-08 CP: 9.98D-01 8.40D-01 7.55D-01 3.74D-01 8.67D-01 CP: 6.75D-01 7.72D-01 7.23D-01 6.74D-01 8.75D-01 CP: 7.81D-01 E= -553.273118171984 Delta-E= -0.000000000236 Rises=F Damp=F DIIS: error= 1.43D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -553.273118171984 IErMin=12 ErrMin= 1.43D-07 ErrMax= 1.43D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-11 BMatP= 3.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.355D-06-0.143D-05-0.848D-04 0.402D-04-0.315D-03-0.483D-03 Coeff-Com: -0.135D-02-0.327D-03 0.427D-02 0.758D-01 0.214D+00 0.709D+00 Coeff: -0.355D-06-0.143D-05-0.848D-04 0.402D-04-0.315D-03-0.483D-03 Coeff: -0.135D-02-0.327D-03 0.427D-02 0.758D-01 0.214D+00 0.709D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.73D-08 MaxDP=2.15D-06 DE=-2.36D-10 OVMax= 1.70D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.11D-08 CP: 9.98D-01 8.40D-01 7.55D-01 3.74D-01 8.67D-01 CP: 6.75D-01 7.72D-01 7.23D-01 6.79D-01 8.85D-01 CP: 8.19D-01 9.29D-01 E= -553.273118171991 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 5.18D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -553.273118171991 IErMin=13 ErrMin= 5.18D-08 ErrMax= 5.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.85D-12 BMatP= 1.86D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.517D-06 0.780D-06-0.228D-04 0.144D-04-0.841D-04-0.103D-03 Coeff-Com: -0.565D-03-0.162D-02-0.370D-02-0.161D-04 0.404D-01 0.287D+00 Coeff-Com: 0.679D+00 Coeff: -0.517D-06 0.780D-06-0.228D-04 0.144D-04-0.841D-04-0.103D-03 Coeff: -0.565D-03-0.162D-02-0.370D-02-0.161D-04 0.404D-01 0.287D+00 Coeff: 0.679D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=1.17D-08 MaxDP=4.37D-07 DE=-7.73D-12 OVMax= 6.72D-07 Cycle 14 Pass 1 IDiag 1: RMSU= 7.22D-09 CP: 9.98D-01 8.40D-01 7.55D-01 3.74D-01 8.67D-01 CP: 6.75D-01 7.72D-01 7.23D-01 6.79D-01 8.90D-01 CP: 8.29D-01 9.91D-01 9.98D-01 E= -553.273118171998 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 1.91D-08 at cycle 14 NSaved= 14. NSaved=14 IEnMin=14 EnMin= -553.273118171998 IErMin=14 ErrMin= 1.91D-08 ErrMax= 1.91D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.40D-13 BMatP= 1.85D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-06 0.775D-06 0.756D-06 0.760D-06 0.377D-05 0.150D-04 Coeff-Com: -0.538D-04-0.630D-03-0.224D-02-0.118D-01-0.164D-01 0.195D-02 Coeff-Com: 0.304D+00 0.725D+00 Coeff: -0.191D-06 0.775D-06 0.756D-06 0.760D-06 0.377D-05 0.150D-04 Coeff: -0.538D-04-0.630D-03-0.224D-02-0.118D-01-0.164D-01 0.195D-02 Coeff: 0.304D+00 0.725D+00 Gap= 0.210 Goal= None Shift= 0.000 RMSDP=3.72D-09 MaxDP=1.51D-07 DE=-6.82D-12 OVMax= 3.39D-07 SCF Done: E(RB3LYP) = -553.273118172 A.U. after 14 cycles NFock= 14 Conv=0.37D-08 -V/T= 2.0033 KE= 5.514764539578D+02 PE=-2.533765088868D+03 EE= 8.041936779672D+02 Leave Link 502 at Mon Aug 12 17:31:11 2024, MaxMem= 262144000 cpu: 259.7 elap: 260.9 (Enter /gpfs01/software/gaussian_avx2/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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35351 -19.34738 -19.30578 -19.30179 -14.58642 Alpha occ. eigenvalues -- -10.45166 -10.44283 -10.42224 -10.31675 -10.31118 Alpha occ. eigenvalues -- -1.34673 -1.24081 -1.20436 -1.15057 -1.10350 Alpha occ. eigenvalues -- -0.93717 -0.88904 -0.83662 -0.80704 -0.75150 Alpha occ. eigenvalues -- -0.74478 -0.74090 -0.72282 -0.68022 -0.66559 Alpha occ. eigenvalues -- -0.64302 -0.63317 -0.61144 -0.60558 -0.59407 Alpha occ. eigenvalues -- -0.56153 -0.55514 -0.54685 -0.53911 -0.53098 Alpha occ. eigenvalues -- -0.52769 -0.50768 -0.46859 -0.41952 -0.41561 Alpha virt. eigenvalues -- -0.20543 -0.17227 -0.14307 -0.11559 -0.11338 Alpha virt. eigenvalues -- -0.10288 -0.09434 -0.08361 -0.08119 -0.07127 Alpha virt. eigenvalues -- -0.06820 -0.06131 -0.05948 -0.05306 -0.04891 Alpha virt. eigenvalues -- -0.04183 -0.03554 -0.02950 -0.02515 -0.01855 Alpha virt. eigenvalues -- -0.01364 -0.00981 -0.00358 0.00071 0.00646 Alpha virt. eigenvalues -- 0.01829 0.02481 0.02855 0.03245 0.03373 Alpha virt. eigenvalues -- 0.03533 0.04106 0.04299 0.04403 0.05086 Alpha virt. eigenvalues -- 0.05545 0.05860 0.06235 0.06403 0.07001 Alpha virt. eigenvalues -- 0.07119 0.07870 0.08479 0.09302 0.09580 Alpha virt. eigenvalues -- 0.10141 0.10645 0.11629 0.12279 0.12637 Alpha virt. eigenvalues -- 0.13494 0.14214 0.15138 0.15617 0.16971 Alpha virt. eigenvalues -- 0.17431 0.18942 0.19265 0.19783 0.20409 Alpha virt. eigenvalues -- 0.20676 0.21949 0.22615 0.23351 0.23431 Alpha virt. eigenvalues -- 0.24240 0.24959 0.26332 0.27266 0.28215 Alpha virt. eigenvalues -- 0.29139 0.29437 0.31938 0.32164 0.33762 Alpha virt. eigenvalues -- 0.35420 0.36906 0.37471 0.38618 0.39546 Alpha virt. eigenvalues -- 0.41018 0.42910 0.43947 0.47357 0.48262 Alpha virt. eigenvalues -- 0.48795 0.50065 0.51346 0.51912 0.53367 Alpha virt. eigenvalues -- 0.53765 0.53971 0.55310 0.56222 0.56896 Alpha virt. eigenvalues -- 0.57889 0.58994 0.60231 0.61923 0.62478 Alpha virt. eigenvalues -- 0.63541 0.66079 0.66444 0.70254 0.73950 Alpha virt. eigenvalues -- 0.76088 0.80654 0.81842 0.84236 0.86559 Alpha virt. eigenvalues -- 0.89187 0.91448 0.94718 0.96196 0.97073 Alpha virt. eigenvalues -- 0.98094 1.00657 1.02411 1.04724 1.06528 Alpha virt. eigenvalues -- 1.07573 1.09017 1.10577 1.12407 1.15439 Alpha virt. eigenvalues -- 1.16901 1.18290 1.22180 1.24298 1.25643 Alpha virt. eigenvalues -- 1.27026 1.28756 1.29737 1.32090 1.33437 Alpha virt. eigenvalues -- 1.34923 1.37251 1.37944 1.40669 1.42349 Alpha virt. eigenvalues -- 1.42577 1.45309 1.46217 1.47105 1.49204 Alpha virt. eigenvalues -- 1.49709 1.51321 1.52478 1.55184 1.56348 Alpha virt. eigenvalues -- 1.56893 1.57564 1.58329 1.60600 1.61821 Alpha virt. eigenvalues -- 1.64258 1.65100 1.71100 1.72041 1.73366 Alpha virt. eigenvalues -- 1.74055 1.76012 1.78411 1.80261 1.83953 Alpha virt. eigenvalues -- 1.85022 1.88069 1.88538 1.91171 1.95056 Alpha virt. eigenvalues -- 1.96866 1.98838 2.02083 2.04819 2.11835 Alpha virt. eigenvalues -- 2.17246 2.20634 2.23068 2.28808 2.29758 Alpha virt. eigenvalues -- 2.31469 2.34504 2.35220 2.36738 2.37125 Alpha virt. eigenvalues -- 2.39514 2.40299 2.40861 2.42103 2.43339 Alpha virt. eigenvalues -- 2.43959 2.46017 2.46791 2.48463 2.50369 Alpha virt. eigenvalues -- 2.51213 2.53354 2.54776 2.56574 2.61185 Alpha virt. eigenvalues -- 2.63823 2.67744 2.69427 2.72728 2.73147 Alpha virt. eigenvalues -- 2.74790 2.79358 2.80544 2.81783 2.82279 Alpha virt. eigenvalues -- 2.83395 2.85212 2.89526 2.90710 2.93381 Alpha virt. eigenvalues -- 2.95910 2.97961 3.01738 3.06502 3.09298 Alpha virt. eigenvalues -- 3.16525 3.17530 3.23340 3.25400 3.31516 Alpha virt. eigenvalues -- 3.39488 3.57401 3.59964 3.66864 3.67869 Alpha virt. eigenvalues -- 3.69912 3.71467 3.73957 3.86984 3.90352 Alpha virt. eigenvalues -- 3.94159 4.01322 4.07439 4.08839 4.48384 Alpha virt. eigenvalues -- 4.50083 4.53205 4.79145 4.87644 4.90645 Alpha virt. eigenvalues -- 4.94919 4.99435 5.11199 5.25963 5.32221 Alpha virt. eigenvalues -- 5.35279 5.48704 5.60909 5.69242 23.53764 Alpha virt. eigenvalues -- 23.65388 23.69222 23.83512 23.85333 35.39834 Alpha virt. eigenvalues -- 49.71558 49.74205 49.79595 49.82156 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 7.968813 0.254316 -0.015904 -0.082048 0.456728 -0.176042 2 C 0.254316 5.540384 0.196084 -0.077324 -0.355040 -0.312533 3 O -0.015904 0.196084 7.872295 -0.000252 -0.096664 0.224116 4 O -0.082048 -0.077324 -0.000252 8.117740 0.376753 -0.316585 5 C 0.456728 -0.355040 -0.096664 0.376753 10.731621 -2.224005 6 C -0.176042 -0.312533 0.224116 -0.316585 -2.224005 8.122574 7 C -0.004974 -0.078991 0.028752 0.014938 -0.825362 -0.018608 8 C -0.248029 0.179826 -0.090938 -0.004925 -1.013297 -0.227166 9 O 0.014362 0.012841 -0.007265 0.052517 -0.028240 0.301387 10 N -0.003430 0.011241 -0.011515 -0.015236 0.093886 -0.057796 11 H -0.080545 0.306099 -0.063677 0.005102 0.018086 0.066128 12 H -0.033176 0.390351 -0.024381 -0.004544 0.006378 -0.017418 13 H -0.001482 -0.002193 0.007632 -0.001377 -0.075250 -0.007906 14 H -0.018008 -0.000814 0.003070 0.007689 -0.079077 0.058504 15 H 0.016468 0.010770 0.002642 -0.013827 -0.062820 -0.022943 16 H -0.003581 -0.003750 -0.001264 0.001783 0.044868 0.044787 17 H -0.004648 -0.002855 0.001651 -0.002624 -0.030027 -0.041578 18 H 0.017805 0.006621 0.001428 -0.002743 -0.070530 -0.022812 19 H -0.000340 -0.001319 0.004928 -0.010851 0.034632 -0.020676 20 H 0.004327 -0.022343 0.004767 -0.012915 -0.138251 0.087243 21 H 0.000187 0.001203 -0.000245 0.001857 0.006632 -0.005865 22 H -0.000199 0.000696 0.000217 0.003464 -0.005370 0.001907 7 8 9 10 11 12 1 O -0.004974 -0.248029 0.014362 -0.003430 -0.080545 -0.033176 2 C -0.078991 0.179826 0.012841 0.011241 0.306099 0.390351 3 O 0.028752 -0.090938 -0.007265 -0.011515 -0.063677 -0.024381 4 O 0.014938 -0.004925 0.052517 -0.015236 0.005102 -0.004544 5 C -0.825362 -1.013297 -0.028240 0.093886 0.018086 0.006378 6 C -0.018608 -0.227166 0.301387 -0.057796 0.066128 -0.017418 7 C 6.578617 -0.111361 -0.087630 -0.050825 0.030269 -0.004791 8 C -0.111361 6.582990 0.013570 0.022353 -0.037155 0.016774 9 O -0.087630 0.013570 7.990812 -0.072671 -0.004968 0.000278 10 N -0.050825 0.022353 -0.072671 6.632846 -0.000921 -0.000787 11 H 0.030269 -0.037155 -0.004968 -0.000921 0.632344 -0.060156 12 H -0.004791 0.016774 0.000278 -0.000787 -0.060156 0.483782 13 H -0.000668 0.433780 0.001129 0.000312 -0.000921 0.000443 14 H -0.005744 0.380037 -0.003628 -0.000239 0.000682 -0.000836 15 H 0.001088 0.394708 -0.002066 0.002508 -0.000830 0.000019 16 H 0.273665 0.004643 0.000801 0.000254 0.000418 -0.000430 17 H 0.450034 -0.003597 -0.013956 0.000117 0.000145 0.000118 18 H 0.432116 -0.017646 0.009921 0.000285 -0.003214 0.001176 19 H -0.001311 -0.007500 0.003235 0.316985 0.000451 0.000168 20 H 0.059334 -0.023711 0.104069 0.106579 0.002395 0.000370 21 H 0.000007 -0.001099 0.001357 0.328790 0.000020 -0.000094 22 H 0.000643 0.000849 0.001883 0.333106 -0.000309 0.000113 13 14 15 16 17 18 1 O -0.001482 -0.018008 0.016468 -0.003581 -0.004648 0.017805 2 C -0.002193 -0.000814 0.010770 -0.003750 -0.002855 0.006621 3 O 0.007632 0.003070 0.002642 -0.001264 0.001651 0.001428 4 O -0.001377 0.007689 -0.013827 0.001783 -0.002624 -0.002743 5 C -0.075250 -0.079077 -0.062820 0.044868 -0.030027 -0.070530 6 C -0.007906 0.058504 -0.022943 0.044787 -0.041578 -0.022812 7 C -0.000668 -0.005744 0.001088 0.273665 0.450034 0.432116 8 C 0.433780 0.380037 0.394708 0.004643 -0.003597 -0.017646 9 O 0.001129 -0.003628 -0.002066 0.000801 -0.013956 0.009921 10 N 0.000312 -0.000239 0.002508 0.000254 0.000117 0.000285 11 H -0.000921 0.000682 -0.000830 0.000418 0.000145 -0.003214 12 H 0.000443 -0.000836 0.000019 -0.000430 0.000118 0.001176 13 H 0.476049 -0.016501 -0.018600 0.000059 0.000074 -0.000720 14 H -0.016501 0.496195 -0.030247 0.000476 0.001062 -0.002413 15 H -0.018600 -0.030247 0.543773 -0.002935 -0.000765 0.003569 16 H 0.000059 0.000476 -0.002935 0.488470 -0.012662 -0.037415 17 H 0.000074 0.001062 -0.000765 -0.012662 0.464926 -0.014097 18 H -0.000720 -0.002413 0.003569 -0.037415 -0.014097 0.479194 19 H -0.000442 -0.000206 0.000085 0.000066 -0.000053 -0.000074 20 H -0.000049 0.001031 -0.005209 0.000996 -0.000919 0.000329 21 H -0.000064 -0.000016 0.000093 0.000018 -0.000138 -0.000048 22 H 0.000217 -0.000008 -0.000206 -0.000082 0.000105 -0.000012 19 20 21 22 1 O -0.000340 0.004327 0.000187 -0.000199 2 C -0.001319 -0.022343 0.001203 0.000696 3 O 0.004928 0.004767 -0.000245 0.000217 4 O -0.010851 -0.012915 0.001857 0.003464 5 C 0.034632 -0.138251 0.006632 -0.005370 6 C -0.020676 0.087243 -0.005865 0.001907 7 C -0.001311 0.059334 0.000007 0.000643 8 C -0.007500 -0.023711 -0.001099 0.000849 9 O 0.003235 0.104069 0.001357 0.001883 10 N 0.316985 0.106579 0.328790 0.333106 11 H 0.000451 0.002395 0.000020 -0.000309 12 H 0.000168 0.000370 -0.000094 0.000113 13 H -0.000442 -0.000049 -0.000064 0.000217 14 H -0.000206 0.001031 -0.000016 -0.000008 15 H 0.000085 -0.005209 0.000093 -0.000206 16 H 0.000066 0.000996 0.000018 -0.000082 17 H -0.000053 -0.000919 -0.000138 0.000105 18 H -0.000074 0.000329 -0.000048 -0.000012 19 H 0.340974 0.006657 -0.014668 -0.019565 20 H 0.006657 0.320300 -0.004678 -0.005498 21 H -0.014668 -0.004678 0.359797 -0.013095 22 H -0.019565 -0.005498 -0.013095 0.360183 Mulliken charges: 1 1 O -0.060599 2 C -0.053269 3 O -0.035475 4 O -0.036594 5 C -0.765651 6 C 0.565286 7 C -0.679196 8 C -0.243107 9 O -0.287739 10 N -0.635843 11 H 0.190558 12 H 0.246645 13 H 0.206480 14 H 0.208992 15 H 0.184724 16 H 0.200813 17 H 0.209687 18 H 0.219279 19 H 0.368824 20 H 0.515175 21 H 0.340049 22 H 0.340962 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.060599 2 C 0.383933 3 O -0.035475 4 O -0.036594 5 C -0.765651 6 C 0.565286 7 C -0.049418 8 C 0.357089 9 O -0.287739 10 N 0.929167 Electronic spatial extent (au): = 1503.0979 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.6193 Y= -0.4190 Z= -0.1833 Tot= 6.6351 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.4650 YY= -48.9418 ZZ= -51.0806 XY= -7.8533 XZ= 1.7440 YZ= 3.3443 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 19.6975 YY= -8.7793 ZZ= -10.9182 XY= -7.8533 XZ= 1.7440 YZ= 3.3443 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 136.3322 YYY= 5.7134 ZZZ= -0.6689 XYY= -8.7563 XXY= -38.2181 XXZ= -0.5100 XZZ= 5.1834 YZZ= -4.6688 YYZ= -8.7590 XYZ= -2.4252 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.2946 YYYY= -693.3141 ZZZZ= -284.7279 XXXY= -70.1432 XXXZ= 12.0583 YYYX= -14.6452 YYYZ= -0.6902 ZZZX= -0.8183 ZZZY= 2.6265 XXYY= -212.5763 XXZZ= -143.8396 YYZZ= -159.5913 XXYZ= 17.7716 YYXZ= 11.9319 ZZXY= -1.5017 N-N= 6.248218387709D+02 E-N=-2.533765090030D+03 KE= 5.514764539578D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Aug 12 17:31:16 2024, MaxMem= 262144000 cpu: 5.0 elap: 5.0 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 17:31:20 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 17:31:20 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 17:32:07 2024, MaxMem= 262144000 cpu: 46.2 elap: 46.4 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.60422317D+00-1.64840707D-01-7.21341375D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.003650084 -0.002371208 -0.003985945 2 6 -0.000690062 0.002937161 0.022127962 3 8 0.007154567 0.022291957 -0.008888995 4 8 0.006718158 -0.016367259 0.000823721 5 6 -0.010236788 -0.003750326 -0.012946396 6 6 0.000245961 0.012025616 0.001800396 7 6 -0.003415195 -0.005996280 0.004354305 8 6 0.003834200 0.002817972 0.006674163 9 8 0.002326897 -0.008110236 0.000937966 10 7 -0.005304461 -0.001572427 0.001316583 11 1 -0.000219910 0.000361559 -0.003816925 12 1 0.001143940 -0.000735728 -0.001337943 13 1 0.000585695 0.002006153 -0.000182326 14 1 -0.003521032 -0.001076073 -0.001125852 15 1 0.000039624 -0.002636121 -0.002639623 16 1 -0.002365795 -0.000455138 -0.002782805 17 1 -0.000131375 -0.001073774 0.000633421 18 1 -0.000960232 0.000650390 0.001133370 19 1 0.000177127 -0.003031485 0.000489935 20 1 0.006596853 0.002815530 -0.001888598 21 1 0.000314695 0.000445982 -0.001768518 22 1 0.001357219 0.000823736 0.001072105 ------------------------------------------------------------------- Cartesian Forces: Max 0.022291957 RMS 0.005887618 Leave Link 716 at Mon Aug 12 17:32:08 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.019248659 RMS 0.003627778 Search for a local minimum. Step number 1 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36278D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00360 Eigenvalues --- 0.01103 0.01232 0.01532 0.02107 0.04097 Eigenvalues --- 0.05667 0.05914 0.05916 0.07434 0.07612 Eigenvalues --- 0.07836 0.08264 0.09819 0.10054 0.10122 Eigenvalues --- 0.10440 0.10477 0.11565 0.11998 0.15330 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.19934 0.22947 0.24994 0.24998 0.28242 Eigenvalues --- 0.29360 0.33282 0.34628 0.34682 0.34975 Eigenvalues --- 0.35064 0.35139 0.35201 0.35216 0.35360 Eigenvalues --- 0.35422 0.36874 0.39842 0.42629 0.43400 Eigenvalues --- 0.43722 0.43994 0.44042 0.44821 0.96185 RFO step: Lambda=-6.38057532D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.810 Iteration 1 RMS(Cart)= 0.13453701 RMS(Int)= 0.01132581 Iteration 2 RMS(Cart)= 0.03824621 RMS(Int)= 0.00136746 Iteration 3 RMS(Cart)= 0.00181073 RMS(Int)= 0.00093273 Iteration 4 RMS(Cart)= 0.00000506 RMS(Int)= 0.00093273 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00093273 ITry= 1 IFail=0 DXMaxC= 6.66D-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 2.65536 0.00952 0.00000 0.01722 0.01727 2.67263 R2 2.66277 0.00263 0.00000 0.00578 0.00591 2.66868 R3 2.64127 0.01131 0.00000 0.01839 0.01840 2.65967 R4 2.08559 -0.00354 0.00000 -0.00844 -0.00844 2.07715 R5 2.06283 -0.00112 0.00000 -0.00257 -0.00257 2.06027 R6 2.67565 0.01925 0.00000 0.03527 0.03504 2.71069 R7 2.70371 0.00851 0.00000 0.01700 0.01701 2.72071 R8 2.91613 0.00521 0.00000 0.01461 0.01464 2.93077 R9 2.89258 -0.00278 0.00000 -0.00751 -0.00751 2.88507 R10 2.78650 0.00910 0.00000 0.02054 0.02054 2.80704 R11 2.30206 0.00961 0.00000 0.00804 0.00805 2.31011 R12 2.06194 0.00367 0.00000 0.00842 0.00842 2.07036 R13 2.05449 0.00123 0.00000 0.00279 0.00279 2.05728 R14 2.05715 0.00146 0.00000 0.00331 0.00331 2.06046 R15 2.05572 0.00196 0.00000 0.00444 0.00444 2.06016 R16 2.05094 0.00333 0.00000 0.00749 0.00749 2.05842 R17 2.05325 0.00358 0.00000 0.00807 0.00807 2.06132 R18 2.95611 0.00309 0.00000 0.02392 0.02394 2.98005 R19 1.93879 -0.00306 0.00000 -0.00563 -0.00563 1.93316 R20 2.04995 -0.00425 0.00000 -0.00953 -0.00958 2.04036 R21 1.93162 -0.00124 0.00000 -0.00225 -0.00225 1.92937 R22 1.93104 -0.00095 0.00000 -0.00173 -0.00173 1.92931 A1 1.86137 0.00489 0.00000 0.01132 0.01049 1.87185 A2 1.84028 -0.00243 0.00000 -0.01999 -0.02068 1.81960 A3 1.92388 0.00183 0.00000 0.01582 0.01572 1.93960 A4 1.92283 0.00041 0.00000 -0.00114 -0.00099 1.92184 A5 1.94640 0.00100 0.00000 0.00424 0.00452 1.95092 A6 1.88778 -0.00211 0.00000 -0.01199 -0.01204 1.87575 A7 1.93993 0.00107 0.00000 0.01098 0.01092 1.95085 A8 1.79380 -0.00420 0.00000 -0.02732 -0.02841 1.76539 A9 1.83178 -0.00021 0.00000 -0.00701 -0.00836 1.82341 A10 1.84392 -0.00123 0.00000 -0.01812 -0.01839 1.82554 A11 1.95923 -0.00255 0.00000 -0.01333 -0.01316 1.94606 A12 1.92571 0.00124 0.00000 0.00320 0.00328 1.92899 A13 1.86151 0.00105 0.00000 0.00945 0.00931 1.87083 A14 1.95705 -0.00065 0.00000 0.00232 0.00234 1.95939 A15 1.91518 0.00194 0.00000 0.01526 0.01507 1.93025 A16 2.01863 0.00446 0.00000 0.01389 0.01370 2.03233 A17 2.09137 0.00478 0.00000 0.01488 0.01464 2.10601 A18 2.17299 -0.00925 0.00000 -0.02944 -0.02959 2.14340 A19 1.89915 -0.00010 0.00000 -0.00054 -0.00054 1.89861 A20 1.93088 0.00007 0.00000 0.00020 0.00020 1.93109 A21 1.92331 0.00091 0.00000 0.00464 0.00464 1.92795 A22 1.89161 -0.00010 0.00000 -0.00091 -0.00091 1.89070 A23 1.86858 -0.00030 0.00000 -0.00118 -0.00118 1.86739 A24 1.94837 -0.00051 0.00000 -0.00234 -0.00234 1.94602 A25 1.89864 -0.00136 0.00000 -0.00631 -0.00629 1.89234 A26 1.90299 0.00209 0.00000 0.01026 0.01026 1.91325 A27 1.93185 0.00113 0.00000 0.00507 0.00506 1.93691 A28 1.89842 -0.00020 0.00000 -0.00006 -0.00005 1.89837 A29 1.90797 0.00010 0.00000 0.00028 0.00029 1.90826 A30 1.92348 -0.00178 0.00000 -0.00929 -0.00931 1.91417 A31 2.26848 0.00644 0.00000 0.03134 0.03126 2.29974 A32 1.85395 -0.00032 0.00000 -0.00214 -0.00078 1.85317 A33 1.92522 -0.00088 0.00000 -0.00513 -0.00592 1.91930 A34 1.92640 -0.00087 0.00000 -0.00452 -0.00088 1.92552 A35 1.91817 0.00151 0.00000 0.00754 0.00580 1.92396 A36 1.92206 0.00200 0.00000 0.01013 0.01087 1.93293 A37 1.91725 -0.00136 0.00000 -0.00557 -0.00873 1.90851 A38 3.10938 0.00304 0.00000 0.27370 0.27407 3.38344 A39 3.13356 -0.00079 0.00000 -0.07203 -0.07348 3.06008 D1 0.43618 0.00330 0.00000 0.04142 0.04146 0.47764 D2 -1.66675 0.00256 0.00000 0.03966 0.04002 -1.62673 D3 2.46922 -0.00031 0.00000 0.01584 0.01591 2.48513 D4 -0.04231 0.00021 0.00000 0.00890 0.00897 -0.03334 D5 1.97994 -0.00057 0.00000 0.00269 0.00293 1.98287 D6 -2.16118 0.00104 0.00000 0.01530 0.01541 -2.14576 D7 -0.65428 -0.00204 0.00000 -0.06620 -0.06554 -0.71983 D8 1.43381 -0.00079 0.00000 -0.05706 -0.05687 1.37694 D9 -2.71106 -0.00023 0.00000 -0.04872 -0.04850 -2.75956 D10 0.62325 0.00367 0.00000 0.07813 0.07811 0.70135 D11 -0.35998 -0.00269 0.00000 -0.05409 -0.05398 -0.41396 D12 -2.44787 0.00035 0.00000 -0.03423 -0.03414 -2.48201 D13 1.73848 -0.00232 0.00000 -0.06038 -0.06027 1.67821 D14 0.83155 0.00154 0.00000 0.02243 0.02281 0.85436 D15 -2.33023 0.00063 0.00000 -0.01291 -0.01314 -2.34337 D16 2.84314 -0.00065 0.00000 -0.00070 -0.00059 2.84255 D17 -0.31864 -0.00156 0.00000 -0.03604 -0.03654 -0.35518 D18 -1.31646 0.00032 0.00000 0.01656 0.01698 -1.29948 D19 1.80495 -0.00060 0.00000 -0.01878 -0.01897 1.78598 D20 1.20718 -0.00021 0.00000 -0.02428 -0.02443 1.18275 D21 -0.86072 -0.00038 0.00000 -0.02646 -0.02660 -0.88732 D22 -2.97937 -0.00025 0.00000 -0.02483 -0.02499 -3.00435 D23 -0.84305 0.00093 0.00000 -0.00518 -0.00507 -0.84812 D24 -2.91095 0.00075 0.00000 -0.00736 -0.00724 -2.91819 D25 1.25359 0.00088 0.00000 -0.00573 -0.00563 1.24797 D26 -2.90836 -0.00125 0.00000 -0.02843 -0.02840 -2.93676 D27 1.30692 -0.00142 0.00000 -0.03061 -0.03056 1.27635 D28 -0.81172 -0.00129 0.00000 -0.02898 -0.02895 -0.84068 D29 1.33858 -0.00051 0.00000 -0.02691 -0.02671 1.31187 D30 -2.86833 -0.00064 0.00000 -0.02823 -0.02803 -2.89636 D31 -0.70526 -0.00060 0.00000 -0.02781 -0.02762 -0.73288 D32 -1.78176 0.00026 0.00000 0.00968 0.00949 -1.77227 D33 0.29452 0.00012 0.00000 0.00837 0.00817 0.30269 D34 2.45758 0.00016 0.00000 0.00878 0.00859 2.46617 D35 0.11643 -0.00001 0.00000 0.01195 0.01192 0.12835 D36 -3.04724 -0.00082 0.00000 -0.02611 -0.02581 -3.07304 D37 0.04543 -0.00009 0.00000 -0.01716 -0.02064 0.02479 D38 2.11787 0.00012 0.00000 0.04067 0.03876 2.15663 D39 -2.04059 -0.00044 0.00000 -0.06215 -0.05640 -2.09699 Item Value Threshold Converged? Maximum Force 0.019249 0.000450 NO RMS Force 0.003628 0.000300 NO Maximum Displacement 0.666006 0.001800 NO RMS Displacement 0.165868 0.001200 NO Predicted change in Energy=-3.491036D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 17:34:19 2024, MaxMem= 262144000 cpu: 130.5 elap: 131.0 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.173216 1.242329 0.613874 2 6 0 -0.136135 2.086744 1.073932 3 8 0 0.799296 2.091275 0.022348 4 8 0 0.789755 0.709695 -0.363332 5 6 0 -0.596052 0.325838 -0.292353 6 6 0 -0.642640 -1.123431 0.257848 7 6 0 -1.951175 -1.589397 0.784244 8 6 0 -1.289126 0.407309 -1.650242 9 8 0 0.341362 -1.846077 0.195142 10 7 0 2.870220 -1.632186 -0.518544 11 1 0 0.301246 1.704772 2.007202 12 1 0 -0.505461 3.106176 1.187909 13 1 0 -1.057742 1.374130 -2.097709 14 1 0 -2.367451 0.332504 -1.515603 15 1 0 -0.945623 -0.388586 -2.312369 16 1 0 -2.615584 -1.802355 -0.060456 17 1 0 -1.828697 -2.503661 1.362447 18 1 0 -2.426334 -0.804597 1.373454 19 1 0 3.152208 -0.695265 -0.817137 20 1 0 1.829479 -1.558846 -0.240582 21 1 0 3.430009 -1.925841 0.283204 22 1 0 2.994819 -2.299804 -1.280842 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.414294 0.000000 3 O 2.227423 1.407437 0.000000 4 O 2.256521 2.195282 1.434435 0.000000 5 C 1.412204 2.275752 2.272180 1.439739 0.000000 6 C 2.450528 3.350786 3.531144 2.407898 1.550895 7 C 2.941584 4.110024 4.657566 3.757053 2.581384 8 C 2.415971 3.401620 3.161456 2.463600 1.526713 9 O 3.465189 4.057999 3.967657 2.654227 2.415287 10 N 5.088672 5.040297 4.294817 3.136372 3.987489 11 H 2.080686 1.099180 2.082566 2.616916 2.827464 12 H 2.061392 1.090245 2.022609 3.134814 3.151136 13 H 2.717239 3.378829 2.908183 2.619692 2.138080 14 H 2.605504 3.842111 3.935334 3.382004 2.152728 15 H 3.357764 4.271951 3.826925 2.831344 2.170960 16 H 3.435876 4.749694 5.179634 4.242459 2.943041 17 H 3.875881 4.901002 5.460371 4.490018 3.501977 18 H 2.517374 3.700619 4.540512 3.956354 2.720796 19 H 4.950894 4.704138 3.742423 2.785863 3.920141 20 H 4.194384 4.345332 3.801815 2.498474 3.072120 21 H 5.597886 5.426184 4.808942 3.786159 4.648710 22 H 5.788710 5.881295 5.079390 3.842032 4.556914 6 7 8 9 10 6 C 0.000000 7 C 1.485422 0.000000 8 C 2.530201 3.217431 0.000000 9 O 1.222460 2.380892 3.337915 0.000000 10 N 3.633429 4.994490 4.768694 2.636327 0.000000 11 H 3.456862 4.173796 4.193995 3.986691 4.910632 12 H 4.332830 4.929649 3.994135 5.121280 6.062944 13 H 3.458146 4.229228 1.090188 4.193375 5.192359 14 H 2.870513 3.025935 1.089270 3.874342 5.682194 15 H 2.690317 3.470171 1.090805 3.173045 4.396022 16 H 2.110630 1.095586 3.028122 2.968294 5.507527 17 H 2.128827 1.088668 4.223882 2.550328 5.135895 18 H 2.127862 1.090347 3.450318 3.183275 5.684897 19 H 3.967341 5.422952 4.651363 3.201552 1.022984 20 H 2.559178 3.917211 3.946974 1.576975 1.079715 21 H 4.151021 5.414922 5.608212 3.090932 1.020979 22 H 4.120986 5.406672 5.081053 3.070054 1.020949 11 12 13 14 15 11 H 0.000000 12 H 1.812719 0.000000 13 H 4.336642 3.755034 0.000000 14 H 4.627658 4.297585 1.771770 0.000000 15 H 4.959387 4.965788 1.779275 1.782246 0.000000 16 H 5.008298 5.486776 4.082564 2.595504 3.139844 17 H 4.760596 5.766427 5.253981 4.076427 4.331008 18 H 3.760088 4.361000 4.320749 3.105336 3.993853 19 H 4.676008 5.643554 4.862710 5.657809 4.372870 20 H 4.247262 5.408786 4.515232 4.776725 3.655544 21 H 5.093396 6.451947 6.057927 6.476602 5.314726 22 H 5.839794 6.897196 5.530671 5.978135 4.499320 16 17 18 19 20 16 H 0.000000 17 H 1.770784 0.000000 18 H 1.757110 1.801141 0.000000 19 H 5.921625 5.729773 5.994229 0.000000 20 H 4.455370 4.104221 4.613670 1.681607 0.000000 21 H 6.056612 5.399318 6.061567 1.673990 1.723582 22 H 5.763108 5.504075 6.218507 1.677600 1.728923 21 22 21 H 0.000000 22 H 1.665977 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.71D-01 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 8 0 -1.750334 0.099779 -0.389373 2 6 0 -1.773119 -1.200574 -0.945061 3 8 0 -1.030068 -1.978388 -0.037448 4 8 0 0.051358 -1.087754 0.270594 5 6 0 -0.568086 0.207676 0.375459 6 6 0 0.415150 1.237086 -0.240038 7 6 0 -0.153456 2.561129 -0.600701 8 6 0 -0.896918 0.576385 1.820026 9 8 0 1.602987 0.972514 -0.356033 10 7 0 3.176267 -1.112080 0.003797 11 1 0 -1.327892 -1.209905 -1.949990 12 1 0 -2.792139 -1.588136 -0.950553 13 1 0 -1.412333 -0.265986 2.281836 14 1 0 -1.557422 1.442418 1.835207 15 1 0 0.010914 0.796999 2.383075 16 1 0 -0.311429 3.138914 0.316642 17 1 0 0.534349 3.113250 -1.238889 18 1 0 -1.128530 2.441203 -1.073674 19 1 0 2.696185 -1.962051 0.309684 20 1 0 2.409878 -0.361679 -0.120011 21 1 0 3.652127 -1.280597 -0.883647 22 1 0 3.859448 -0.819289 0.703708 --------------------------------------------------------------------- Rotational constants (GHZ): 1.4180063 1.1309305 0.8008152 Leave Link 202 at Mon Aug 12 17:34:20 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 616.4053468791 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0301816330 Hartrees. Nuclear repulsion after empirical dispersion term = 616.3751652461 Hartrees. Leave Link 301 at Mon Aug 12 17:34:20 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.52D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 17:34:32 2024, MaxMem= 262144000 cpu: 11.6 elap: 11.7 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 17:34:34 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.994663 -0.003586 0.002731 0.103078 Ang= -11.84 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= -553.344564037443 Leave Link 401 at Mon Aug 12 17:34:51 2024, MaxMem= 262144000 cpu: 17.1 elap: 17.2 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.240897572039 DIIS: error= 7.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.240897572039 IErMin= 1 ErrMin= 7.18D-03 ErrMax= 7.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-02 BMatP= 2.26D-02 IDIUse=3 WtCom= 9.28D-01 WtEn= 7.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.409 Goal= None Shift= 0.000 GapD= 0.409 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.14D-03 MaxDP=1.09D-01 OVMax= 5.48D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.11D-03 CP: 9.78D-01 E= -553.272782633822 Delta-E= -0.031885061783 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.272782633822 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-04 BMatP= 2.26D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.28D-02 Coeff-Com: -0.276D-02 0.100D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.272D-02 0.100D+01 Gap= 0.216 Goal= None Shift= 0.000 RMSDP=5.09D-04 MaxDP=5.98D-02 DE=-3.19D-02 OVMax= 1.29D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 4.42D-04 CP: 9.91D-01 9.50D-01 E= -553.271957196997 Delta-E= 0.000825436825 Rises=F Damp=F DIIS: error= 2.36D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -553.272782633822 IErMin= 2 ErrMin= 1.28D-03 ErrMax= 2.36D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-03 BMatP= 9.23D-04 IDIUse=3 WtCom= 1.71D-01 WtEn= 8.29D-01 Coeff-Com: -0.379D-01 0.648D+00 0.390D+00 Coeff-En: 0.000D+00 0.658D+00 0.342D+00 Coeff: -0.647D-02 0.656D+00 0.351D+00 Gap= 0.209 Goal= None Shift= 0.000 RMSDP=2.81D-04 MaxDP=3.38D-02 DE= 8.25D-04 OVMax= 6.82D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.34D-05 CP: 9.83D-01 9.98D-01 5.23D-01 E= -553.273626675304 Delta-E= -0.001669478306 Rises=F Damp=F DIIS: error= 2.16D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.273626675304 IErMin= 4 ErrMin= 2.16D-04 ErrMax= 2.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-05 BMatP= 9.23D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.16D-03 Coeff-Com: -0.183D-01 0.254D+00 0.140D+00 0.624D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.183D-01 0.254D+00 0.140D+00 0.625D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=3.81D-05 MaxDP=1.17D-03 DE=-1.67D-03 OVMax= 1.11D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.24D-05 CP: 9.83D-01 1.00D+00 4.96D-01 7.97D-01 E= -553.273639261964 Delta-E= -0.000012586661 Rises=F Damp=F DIIS: error= 1.67D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.273639261964 IErMin= 5 ErrMin= 1.67D-04 ErrMax= 1.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 2.84D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.67D-03 Coeff-Com: -0.511D-02 0.521D-01 0.203D-01 0.407D+00 0.526D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.307D+00 0.693D+00 Coeff: -0.510D-02 0.520D-01 0.203D-01 0.407D+00 0.526D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.31D-05 MaxDP=2.71D-03 DE=-1.26D-05 OVMax= 5.95D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.30D-05 CP: 9.82D-01 1.00D+00 4.90D-01 9.14D-01 6.04D-01 E= -553.273648023355 Delta-E= -0.000008761390 Rises=F Damp=F DIIS: error= 3.42D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.273648023355 IErMin= 6 ErrMin= 3.42D-05 ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-07 BMatP= 1.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.837D-03 0.175D-02-0.298D-02 0.141D+00 0.263D+00 0.598D+00 Coeff: -0.837D-03 0.175D-02-0.298D-02 0.141D+00 0.263D+00 0.598D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=7.41D-06 MaxDP=1.08D-03 DE=-8.76D-06 OVMax= 1.54D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.40D-06 CP: 9.82D-01 1.00D+00 4.92D-01 9.04D-01 6.66D-01 CP: 6.80D-01 E= -553.273648469637 Delta-E= -0.000000446282 Rises=F Damp=F DIIS: error= 1.52D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.273648469637 IErMin= 7 ErrMin= 1.52D-05 ErrMax= 1.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-07 BMatP= 6.43D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.186D-03-0.645D-02-0.455D-02 0.317D-01 0.893D-01 0.354D+00 Coeff-Com: 0.536D+00 Coeff: 0.186D-03-0.645D-02-0.455D-02 0.317D-01 0.893D-01 0.354D+00 Coeff: 0.536D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.69D-06 MaxDP=1.15D-04 DE=-4.46D-07 OVMax= 5.87D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 9.51D-07 CP: 9.82D-01 1.00D+00 4.92D-01 9.09D-01 6.69D-01 CP: 7.16D-01 7.27D-01 E= -553.273648547687 Delta-E= -0.000000078050 Rises=F Damp=F DIIS: error= 3.30D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.273648547687 IErMin= 8 ErrMin= 3.30D-06 ErrMax= 3.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-09 BMatP= 1.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-03-0.387D-02-0.231D-02 0.895D-02 0.332D-01 0.160D+00 Coeff-Com: 0.291D+00 0.513D+00 Coeff: 0.162D-03-0.387D-02-0.231D-02 0.895D-02 0.332D-01 0.160D+00 Coeff: 0.291D+00 0.513D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=6.41D-07 MaxDP=5.89D-05 DE=-7.81D-08 OVMax= 2.03D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 3.82D-07 CP: 9.82D-01 1.00D+00 4.92D-01 9.12D-01 6.66D-01 CP: 7.28D-01 7.04D-01 7.39D-01 E= -553.273648552675 Delta-E= -0.000000004988 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.273648552675 IErMin= 9 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-10 BMatP= 7.16D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.571D-04-0.113D-02-0.517D-03 0.521D-03 0.523D-02 0.333D-01 Coeff-Com: 0.733D-01 0.256D+00 0.633D+00 Coeff: 0.571D-04-0.113D-02-0.517D-03 0.521D-03 0.523D-02 0.333D-01 Coeff: 0.733D-01 0.256D+00 0.633D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=1.77D-07 MaxDP=1.84D-05 DE=-4.99D-09 OVMax= 6.97D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.44D-07 CP: 9.82D-01 1.00D+00 4.92D-01 9.12D-01 6.67D-01 CP: 7.28D-01 7.03D-01 7.89D-01 9.18D-01 E= -553.273648553009 Delta-E= -0.000000000334 Rises=F Damp=F DIIS: error= 9.11D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -553.273648553009 IErMin=10 ErrMin= 9.11D-07 ErrMax= 9.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 6.89D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.901D-05-0.439D-04 0.791D-04-0.126D-02-0.248D-02-0.704D-02 Coeff-Com: -0.511D-02 0.747D-01 0.439D+00 0.502D+00 Coeff: 0.901D-05-0.439D-04 0.791D-04-0.126D-02-0.248D-02-0.704D-02 Coeff: -0.511D-02 0.747D-01 0.439D+00 0.502D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=7.42D-08 MaxDP=2.24D-06 DE=-3.34D-10 OVMax= 3.34D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 4.78D-08 CP: 9.82D-01 1.00D+00 4.92D-01 9.12D-01 6.67D-01 CP: 7.29D-01 7.09D-01 7.99D-01 9.36D-01 6.90D-01 E= -553.273648553211 Delta-E= -0.000000000202 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -553.273648553211 IErMin=11 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.43D-12 BMatP= 2.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.151D-05 0.837D-04 0.644D-04-0.464D-03-0.133D-02-0.571D-02 Coeff-Com: -0.896D-02 0.470D-02 0.111D+00 0.198D+00 0.702D+00 Coeff: -0.151D-05 0.837D-04 0.644D-04-0.464D-03-0.133D-02-0.571D-02 Coeff: -0.896D-02 0.470D-02 0.111D+00 0.198D+00 0.702D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=2.67D-08 MaxDP=1.66D-06 DE=-2.02D-10 OVMax= 6.44D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 1.40D-08 CP: 9.82D-01 1.00D+00 4.92D-01 9.12D-01 6.67D-01 CP: 7.29D-01 7.10D-01 8.03D-01 9.58D-01 6.83D-01 CP: 7.86D-01 E= -553.273648553218 Delta-E= -0.000000000007 Rises=F Damp=F DIIS: error= 6.18D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -553.273648553218 IErMin=12 ErrMin= 6.18D-08 ErrMax= 6.18D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-12 BMatP= 7.43D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-05 0.483D-04 0.259D-04-0.137D-03-0.492D-03-0.241D-02 Coeff-Com: -0.434D-02-0.359D-02 0.222D-01 0.612D-01 0.350D+00 0.577D+00 Coeff: -0.157D-05 0.483D-04 0.259D-04-0.137D-03-0.492D-03-0.241D-02 Coeff: -0.434D-02-0.359D-02 0.222D-01 0.612D-01 0.350D+00 0.577D+00 Gap= 0.207 Goal= None Shift= 0.000 RMSDP=4.78D-09 MaxDP=2.61D-07 DE=-7.28D-12 OVMax= 1.73D-07 SCF Done: E(RB3LYP) = -553.273648553 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0036 KE= 5.513046123462D+02 PE=-2.517161040522D+03 EE= 7.962076143766D+02 Leave Link 502 at Mon Aug 12 17:38:32 2024, MaxMem= 262144000 cpu: 220.0 elap: 220.9 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 17:38:36 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 17:38:36 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 17:39:22 2024, MaxMem= 262144000 cpu: 44.9 elap: 45.1 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 3.08995086D+00-5.63944202D-01-1.09949296D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.005431383 -0.001370062 0.001350426 2 6 0.000218103 0.001257606 0.006185756 3 8 0.001198069 0.008380842 -0.003213348 4 8 0.007578795 -0.014486195 -0.000622898 5 6 -0.001387196 0.001070154 -0.004168336 6 6 -0.001771409 0.005132721 -0.001476179 7 6 -0.001648666 -0.001790405 0.002153316 8 6 0.001600392 0.001247031 0.003837590 9 8 0.001092508 0.000905880 0.000744876 10 7 -0.005057535 0.007889997 0.001059664 11 1 -0.000156433 -0.000901906 -0.002615993 12 1 -0.000236728 -0.000486777 -0.000370434 13 1 0.000065130 0.000457231 0.000316851 14 1 -0.000928039 -0.000671582 -0.000645510 15 1 0.000056537 -0.000545750 -0.000682942 16 1 -0.000194220 0.000351443 -0.000862114 17 1 0.000511479 -0.000005932 -0.000035826 18 1 -0.000392391 0.000082129 0.000365600 19 1 0.002962810 -0.001171416 -0.000682405 20 1 0.002312710 -0.006370724 -0.000531959 21 1 0.000087441 0.000495133 0.000154985 22 1 -0.000479974 0.000530581 -0.000261120 ------------------------------------------------------------------- Cartesian Forces: Max 0.014486195 RMS 0.003176323 Leave Link 716 at Mon Aug 12 17:39:22 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.013321447 RMS 0.002903247 Search for a local minimum. Step number 2 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29032D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.30D-04 DEPred=-3.49D-03 R= 1.52D-01 Trust test= 1.52D-01 RLast= 3.65D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00230 0.00230 0.00347 0.00531 Eigenvalues --- 0.01103 0.01292 0.01562 0.02069 0.04107 Eigenvalues --- 0.05617 0.05872 0.05899 0.07408 0.07449 Eigenvalues --- 0.07827 0.08578 0.09580 0.09971 0.10045 Eigenvalues --- 0.10474 0.10561 0.11396 0.11874 0.14975 Eigenvalues --- 0.15569 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.18080 Eigenvalues --- 0.20395 0.22368 0.22870 0.27424 0.28850 Eigenvalues --- 0.30575 0.33372 0.34628 0.34726 0.34979 Eigenvalues --- 0.35046 0.35110 0.35182 0.35219 0.35345 Eigenvalues --- 0.36347 0.37183 0.38347 0.41919 0.42527 Eigenvalues --- 0.43471 0.44008 0.44042 0.44506 0.96040 RFO step: Lambda=-8.00421896D-03 EMin= 2.27354178D-03 Quartic linear search produced a step of -0.48072. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.548 Iteration 1 RMS(Cart)= 0.10026895 RMS(Int)= 0.02071390 Iteration 2 RMS(Cart)= 0.08344858 RMS(Int)= 0.00476282 Iteration 3 RMS(Cart)= 0.00676582 RMS(Int)= 0.00174816 Iteration 4 RMS(Cart)= 0.00002215 RMS(Int)= 0.00174811 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00174811 ITry= 1 IFail=0 DXMaxC= 7.84D-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 2.67263 0.00255 -0.00830 0.02512 0.01683 2.68946 R2 2.66868 0.00138 -0.00284 0.00795 0.00510 2.67378 R3 2.65967 0.00432 -0.00885 0.02884 0.02001 2.67968 R4 2.07715 -0.00197 0.00406 -0.01317 -0.00911 2.06804 R5 2.06027 -0.00041 0.00123 -0.00382 -0.00259 2.05768 R6 2.71069 0.00748 -0.01684 0.05331 0.03650 2.74719 R7 2.72071 0.00361 -0.00818 0.02508 0.01690 2.73761 R8 2.93077 -0.00535 -0.00704 0.01359 0.00652 2.93729 R9 2.88507 -0.00285 0.00361 -0.01305 -0.00944 2.87563 R10 2.80704 0.00252 -0.00988 0.02982 0.01995 2.82699 R11 2.31011 -0.00062 -0.00387 0.01079 0.00691 2.31702 R12 2.07036 0.00071 -0.00405 0.01195 0.00790 2.07825 R13 2.05728 0.00004 -0.00134 0.00379 0.00245 2.05973 R14 2.06046 0.00043 -0.00159 0.00482 0.00323 2.06369 R15 2.06016 0.00029 -0.00213 0.00622 0.00408 2.06424 R16 2.05842 0.00089 -0.00360 0.01083 0.00724 2.06566 R17 2.06132 0.00083 -0.00388 0.01158 0.00770 2.06902 R18 2.98005 0.00017 -0.01151 0.03044 0.01887 2.99892 R19 1.93316 -0.00006 0.00271 -0.00764 -0.00493 1.92823 R20 2.04036 -0.00300 0.00461 -0.01551 -0.01083 2.02954 R21 1.92937 0.00003 0.00108 -0.00301 -0.00193 1.92744 R22 1.92931 -0.00021 0.00083 -0.00248 -0.00165 1.92766 A1 1.87185 -0.00182 -0.00504 0.01022 0.00527 1.87712 A2 1.81960 0.00151 0.00994 -0.02204 -0.01206 1.80754 A3 1.93960 -0.00030 -0.00756 0.01860 0.01107 1.95066 A4 1.92184 -0.00108 0.00047 -0.00342 -0.00300 1.91884 A5 1.95092 -0.00135 -0.00217 0.00279 0.00061 1.95154 A6 1.87575 0.00004 0.00579 -0.01554 -0.00979 1.86596 A7 1.95085 0.00118 -0.00525 0.01592 0.01067 1.96152 A8 1.76539 -0.00106 0.01366 -0.03389 -0.02008 1.74531 A9 1.82341 -0.00321 0.00402 -0.01438 -0.01018 1.81323 A10 1.82554 0.00345 0.00884 -0.01586 -0.00707 1.81846 A11 1.94606 -0.00101 0.00633 -0.01762 -0.01145 1.93461 A12 1.92899 -0.00149 -0.00158 0.00685 0.00531 1.93430 A13 1.87083 -0.00515 -0.00448 -0.00181 -0.00633 1.86450 A14 1.95939 0.00021 -0.00112 0.00296 0.00193 1.96132 A15 1.93025 0.00379 -0.00724 0.02271 0.01556 1.94581 A16 2.03233 0.00812 -0.00659 0.02851 0.02203 2.05436 A17 2.10601 -0.01285 -0.00704 0.00372 -0.00323 2.10279 A18 2.14340 0.00476 0.01423 -0.03300 -0.01869 2.12471 A19 1.89861 -0.00071 0.00026 -0.00210 -0.00184 1.89677 A20 1.93109 -0.00070 -0.00010 -0.00105 -0.00115 1.92993 A21 1.92795 0.00070 -0.00223 0.00738 0.00515 1.93309 A22 1.89070 0.00064 0.00044 0.00001 0.00044 1.89114 A23 1.86739 0.00001 0.00057 -0.00157 -0.00100 1.86640 A24 1.94602 0.00007 0.00113 -0.00284 -0.00171 1.94432 A25 1.89234 -0.00074 0.00303 -0.00962 -0.00658 1.88576 A26 1.91325 0.00105 -0.00493 0.01538 0.01044 1.92369 A27 1.93691 0.00027 -0.00243 0.00705 0.00462 1.94153 A28 1.89837 -0.00003 0.00002 -0.00005 -0.00001 1.89836 A29 1.90826 0.00018 -0.00014 0.00059 0.00045 1.90871 A30 1.91417 -0.00073 0.00448 -0.01343 -0.00896 1.90521 A31 2.29974 -0.01332 -0.01503 0.01514 0.00010 2.29984 A32 1.85317 0.00511 0.00037 0.00893 0.01299 1.86616 A33 1.91930 -0.00090 0.00285 -0.00818 -0.00583 1.91348 A34 1.92552 -0.00149 0.00042 -0.00492 0.00278 1.92830 A35 1.92396 -0.00055 -0.00279 0.00696 0.00032 1.92428 A36 1.93293 -0.00162 -0.00523 0.01030 0.00463 1.93756 A37 1.90851 -0.00045 0.00420 -0.01253 -0.01437 1.89414 A38 3.38344 -0.00900 -0.13175 -0.26610 -0.39519 2.98825 A39 3.06008 0.00185 0.03533 0.05757 0.09018 3.15026 D1 0.47764 -0.00015 -0.01993 0.04449 0.02459 0.50223 D2 -1.62673 0.00071 -0.01924 0.04463 0.02537 -1.60136 D3 2.48513 0.00020 -0.00765 0.01345 0.00582 2.49095 D4 -0.03334 0.00191 -0.00431 0.01218 0.00790 -0.02544 D5 1.98287 -0.00269 -0.00141 -0.00724 -0.00868 1.97419 D6 -2.14576 0.00039 -0.00741 0.01444 0.00702 -2.13875 D7 -0.71983 -0.00130 0.03151 -0.07023 -0.03882 -0.75864 D8 1.37694 -0.00145 0.02734 -0.05990 -0.03259 1.34435 D9 -2.75956 -0.00081 0.02331 -0.04881 -0.02554 -2.78510 D10 0.70135 0.00057 -0.03755 0.08428 0.04667 0.74803 D11 -0.41396 -0.00191 0.02595 -0.06015 -0.03421 -0.44817 D12 -2.48201 -0.00006 0.01641 -0.03131 -0.01488 -2.49689 D13 1.67821 -0.00144 0.02897 -0.06016 -0.03118 1.64703 D14 0.85436 0.00030 -0.01097 0.05035 0.03919 0.89355 D15 -2.34337 0.00115 0.00631 0.03437 0.04082 -2.30255 D16 2.84255 0.00097 0.00028 0.02139 0.02157 2.86412 D17 -0.35518 0.00182 0.01756 0.00541 0.02320 -0.33198 D18 -1.29948 0.00021 -0.00816 0.03769 0.02934 -1.27014 D19 1.78598 0.00106 0.00912 0.02171 0.03098 1.81695 D20 1.18275 0.00093 0.01175 -0.01130 0.00044 1.18319 D21 -0.88732 0.00080 0.01279 -0.01442 -0.00162 -0.88895 D22 -3.00435 0.00084 0.01201 -0.01242 -0.00040 -3.00476 D23 -0.84812 -0.00254 0.00244 0.00222 0.00465 -0.84347 D24 -2.91819 -0.00267 0.00348 -0.00090 0.00258 -2.91560 D25 1.24797 -0.00263 0.00271 0.00111 0.00380 1.25177 D26 -2.93676 0.00126 0.01365 -0.01302 0.00063 -2.93613 D27 1.27635 0.00113 0.01469 -0.01614 -0.00144 1.27491 D28 -0.84068 0.00117 0.01392 -0.01414 -0.00022 -0.84090 D29 1.31187 0.00001 0.01284 -0.01491 -0.00216 1.30971 D30 -2.89636 -0.00007 0.01348 -0.01683 -0.00344 -2.89980 D31 -0.73288 0.00002 0.01328 -0.01599 -0.00281 -0.73568 D32 -1.77227 -0.00024 -0.00456 0.00009 -0.00438 -1.77665 D33 0.30269 -0.00032 -0.00393 -0.00182 -0.00566 0.29703 D34 2.46617 -0.00024 -0.00413 -0.00099 -0.00503 2.46114 D35 0.12835 0.00028 -0.00573 0.00478 -0.00101 0.12735 D36 -3.07304 0.00125 0.01241 -0.01013 0.00206 -3.07099 D37 0.02479 0.00027 0.00992 0.02074 0.02413 0.04892 D38 2.15663 -0.00057 -0.01863 -0.04688 -0.06992 2.08672 D39 -2.09699 0.00025 0.02711 0.02287 0.06049 -2.03650 Item Value Threshold Converged? Maximum Force 0.013321 0.000450 NO RMS Force 0.002903 0.000300 NO Maximum Displacement 0.783786 0.001800 NO RMS Displacement 0.178985 0.001200 NO Predicted change in Energy=-3.718962D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 17:41:36 2024, MaxMem= 262144000 cpu: 132.9 elap: 133.4 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.068356 1.212860 0.599003 2 6 0 0.033477 1.998259 1.040152 3 8 0 0.929440 1.960971 -0.058328 4 8 0 0.844661 0.551827 -0.405481 5 6 0 -0.570862 0.256505 -0.317421 6 6 0 -0.695527 -1.180845 0.260921 7 6 0 -2.028180 -1.603096 0.793546 8 6 0 -1.272936 0.379177 -1.661914 9 8 0 0.257199 -1.951666 0.222106 10 7 0 2.767746 -1.438530 -0.466636 11 1 0 0.486179 1.588396 1.948277 12 1 0 -0.274982 3.035370 1.162250 13 1 0 -0.977532 1.329421 -2.112465 14 1 0 -2.357229 0.377627 -1.523449 15 1 0 -0.994925 -0.441716 -2.330945 16 1 0 -2.698269 -1.805834 -0.054606 17 1 0 -1.933838 -2.515588 1.382168 18 1 0 -2.485002 -0.799359 1.374847 19 1 0 2.737447 -0.433465 -0.640097 20 1 0 1.770740 -1.740986 -0.205979 21 1 0 3.408553 -1.634441 0.302322 22 1 0 3.095354 -1.934161 -1.295837 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.423201 0.000000 3 O 2.232250 1.418026 0.000000 4 O 2.259555 2.200009 1.453750 0.000000 5 C 1.414902 2.289528 2.285441 1.448681 0.000000 6 C 2.446043 3.353409 3.551541 2.412142 1.554347 7 C 2.981396 4.157043 4.709117 3.786104 2.610774 8 C 2.418393 3.410177 3.150242 2.468330 1.521716 9 O 3.451575 4.039946 3.979859 2.646972 2.419255 10 N 4.783423 4.643076 3.886218 2.768306 3.747227 11 H 2.092403 1.094358 2.088482 2.596760 2.832783 12 H 2.065970 1.088877 2.023555 3.143146 3.162130 13 H 2.715491 3.377644 2.873129 2.615116 2.130426 14 H 2.619849 3.861862 3.931380 3.395924 2.158769 15 H 3.365650 4.286651 3.826339 2.842290 2.172929 16 H 3.492325 4.809580 5.229637 4.270133 2.974588 17 H 3.906882 4.935799 5.505721 4.508302 3.525734 18 H 2.580280 3.779078 4.618639 4.010229 2.764516 19 H 4.327804 4.005992 3.056251 2.146738 3.394861 20 H 4.175364 4.307305 3.799219 2.480809 3.079851 21 H 5.313930 5.013187 4.382129 3.443006 4.449213 22 H 5.552535 5.504168 4.625437 3.469653 4.381490 6 7 8 9 10 6 C 0.000000 7 C 1.495978 0.000000 8 C 2.542512 3.244855 0.000000 9 O 1.226115 2.381387 3.365067 0.000000 10 N 3.548239 4.961457 4.589103 2.653398 0.000000 11 H 3.451419 4.223865 4.194065 3.945141 4.494400 12 H 4.331942 4.972426 4.003396 5.102707 5.650420 13 H 3.466111 4.260096 1.092348 4.211926 4.939374 14 H 2.893798 3.065942 1.093099 3.912519 5.539012 15 H 2.711774 3.489823 1.094877 3.219601 4.315898 16 H 2.121590 1.099765 3.064194 2.971974 5.493815 17 H 2.138258 1.089962 4.252398 2.542517 5.165561 18 H 2.142098 1.092058 3.475625 3.190029 5.602764 19 H 3.627081 5.112198 4.217543 3.033143 1.020373 20 H 2.571813 3.930630 3.984822 1.586962 1.073985 21 H 4.129277 5.458970 5.461613 3.168295 1.019956 22 H 4.166745 5.543080 4.956562 3.218631 1.020074 11 12 13 14 15 11 H 0.000000 12 H 1.814094 0.000000 13 H 4.324250 3.758670 0.000000 14 H 4.647990 4.314201 1.776631 0.000000 15 H 4.962536 4.981049 1.784646 1.783044 0.000000 16 H 5.066858 5.548902 4.126203 2.653547 3.153398 17 H 4.797879 5.797697 5.283094 4.122203 4.355423 18 H 3.854623 4.431087 4.354942 3.130773 4.010128 19 H 3.981935 4.935180 4.367688 5.233918 4.097515 20 H 4.168416 5.373137 4.540384 4.823315 3.721892 21 H 4.651463 6.009578 5.818368 6.373860 5.267570 22 H 5.453483 6.488266 5.282637 5.926789 4.475402 16 17 18 19 20 16 H 0.000000 17 H 1.775507 0.000000 18 H 1.761196 1.802575 0.000000 19 H 5.636772 5.499608 5.609621 0.000000 20 H 4.472042 4.104402 4.636486 1.683030 0.000000 21 H 6.119644 5.521197 6.048277 1.667596 1.718183 22 H 5.926482 5.727351 6.289730 1.676359 1.726185 21 22 21 H 0.000000 22 H 1.655910 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.49D-01 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 8 0 -1.684160 -0.145798 -0.427831 2 6 0 -1.473081 -1.438964 -0.983411 3 8 0 -0.664673 -2.088532 -0.016284 4 8 0 0.272648 -1.019815 0.288117 5 6 0 -0.562863 0.160156 0.379035 6 6 0 0.251634 1.336176 -0.228884 7 6 0 -0.492040 2.581837 -0.593889 8 6 0 -0.990307 0.458522 1.808682 9 8 0 1.469485 1.254586 -0.345242 10 7 0 3.023626 -0.864693 0.020579 11 1 0 -0.978025 -1.386055 -1.957956 12 1 0 -2.415223 -1.983223 -1.025868 13 1 0 -1.366191 -0.467444 2.249730 14 1 0 -1.791455 1.202143 1.816083 15 1 0 -0.150124 0.829528 2.404672 16 1 0 -0.736126 3.129258 0.328193 17 1 0 0.123622 3.225325 -1.222301 18 1 0 -1.439362 2.338735 -1.079763 19 1 0 2.340797 -1.592671 0.232601 20 1 0 2.474971 0.048489 -0.115513 21 1 0 3.526720 -1.104962 -0.833515 22 1 0 3.698561 -0.776167 0.780301 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3561707 1.2472693 0.8367130 Leave Link 202 at Mon Aug 12 17:41:37 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 619.9975430801 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307001979 Hartrees. Nuclear repulsion after empirical dispersion term = 619.9668428822 Hartrees. Leave Link 301 at Mon Aug 12 17:41:37 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.42D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 17:41:49 2024, MaxMem= 262144000 cpu: 11.6 elap: 11.7 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 17:41:51 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998175 -0.000899 0.007680 -0.059883 Ang= -6.92 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= -553.343581922701 Leave Link 401 at Mon Aug 12 17:42:08 2024, MaxMem= 262144000 cpu: 17.3 elap: 17.3 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 950000000 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. E= -553.235292999975 DIIS: error= 9.02D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.235292999975 IErMin= 1 ErrMin= 9.02D-03 ErrMax= 9.02D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.91D-02 BMatP= 2.91D-02 IDIUse=3 WtCom= 9.10D-01 WtEn= 9.02D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.416 Goal= None Shift= 0.000 GapD= 0.416 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.18D-03 MaxDP=1.08D-01 OVMax= 6.28D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 2.18D-03 CP: 9.94D-01 E= -553.275023028996 Delta-E= -0.039730029021 Rises=F Damp=F DIIS: error= 1.32D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.275023028996 IErMin= 2 ErrMin= 1.32D-03 ErrMax= 1.32D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.01D-04 BMatP= 2.91D-02 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.32D-02 Coeff-Com: -0.235D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.232D-01 0.102D+01 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=4.41D-04 MaxDP=5.85D-02 DE=-3.97D-02 OVMax= 1.07D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 3.83D-04 CP: 9.82D-01 9.68D-01 E= -553.274214263841 Delta-E= 0.000808765155 Rises=F Damp=F DIIS: error= 2.52D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -553.275023028996 IErMin= 2 ErrMin= 1.32D-03 ErrMax= 2.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.27D-03 BMatP= 8.01D-04 IDIUse=3 WtCom= 1.66D-01 WtEn= 8.34D-01 Coeff-Com: -0.386D-01 0.667D+00 0.372D+00 Coeff-En: 0.000D+00 0.671D+00 0.329D+00 Coeff: -0.642D-02 0.670D+00 0.336D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.58D-04 MaxDP=3.36D-02 DE= 8.09D-04 OVMax= 8.15D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 7.63D-05 CP: 9.89D-01 1.01D+00 4.87D-01 E= -553.275783943971 Delta-E= -0.001569680130 Rises=F Damp=F DIIS: error= 2.76D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.275783943971 IErMin= 4 ErrMin= 2.76D-04 ErrMax= 2.76D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-05 BMatP= 8.01D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.76D-03 Coeff-Com: -0.191D-01 0.280D+00 0.154D+00 0.585D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.191D-01 0.279D+00 0.154D+00 0.586D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=4.45D-05 MaxDP=3.75D-03 DE=-1.57D-03 OVMax= 1.19D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 3.50D-05 CP: 9.88D-01 1.01D+00 4.95D-01 7.13D-01 E= -553.275801476289 Delta-E= -0.000017532318 Rises=F Damp=F DIIS: error= 1.34D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.275801476289 IErMin= 5 ErrMin= 1.34D-04 ErrMax= 1.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.63D-06 BMatP= 3.00D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.34D-03 Coeff-Com: -0.432D-02 0.438D-01 0.205D-01 0.360D+00 0.580D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.235D+00 0.765D+00 Coeff: -0.432D-02 0.437D-01 0.204D-01 0.360D+00 0.580D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=2.05D-05 MaxDP=2.36D-03 DE=-1.75D-05 OVMax= 5.19D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.00D-05 CP: 9.89D-01 1.01D+00 4.83D-01 8.31D-01 6.55D-01 E= -553.275808069846 Delta-E= -0.000006593558 Rises=F Damp=F DIIS: error= 4.04D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.275808069846 IErMin= 6 ErrMin= 4.04D-05 ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.82D-07 BMatP= 9.63D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.447D-03-0.433D-02-0.398D-02 0.146D+00 0.316D+00 0.547D+00 Coeff: -0.447D-03-0.433D-02-0.398D-02 0.146D+00 0.316D+00 0.547D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=5.26D-06 MaxDP=4.65D-04 DE=-6.59D-06 OVMax= 1.55D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 3.47D-06 CP: 9.89D-01 1.01D+00 4.85D-01 8.32D-01 7.26D-01 CP: 7.11D-01 E= -553.275808581184 Delta-E= -0.000000511338 Rises=F Damp=F DIIS: error= 1.14D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.275808581184 IErMin= 7 ErrMin= 1.14D-05 ErrMax= 1.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.97D-08 BMatP= 7.82D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-03-0.623D-02-0.347D-02 0.353D-01 0.974D-01 0.292D+00 Coeff-Com: 0.585D+00 Coeff: 0.177D-03-0.623D-02-0.347D-02 0.353D-01 0.974D-01 0.292D+00 Coeff: 0.585D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.51D-06 MaxDP=5.19D-05 DE=-5.11D-07 OVMax= 4.81D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.73D-07 CP: 9.89D-01 1.01D+00 4.86D-01 8.35D-01 7.18D-01 CP: 7.00D-01 7.05D-01 E= -553.275808632729 Delta-E= -0.000000051544 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.275808632729 IErMin= 8 ErrMin= 2.28D-06 ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.27D-09 BMatP= 6.97D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.991D-04-0.268D-02-0.132D-02 0.926D-02 0.304D-01 0.115D+00 Coeff-Com: 0.277D+00 0.573D+00 Coeff: 0.991D-04-0.268D-02-0.132D-02 0.926D-02 0.304D-01 0.115D+00 Coeff: 0.277D+00 0.573D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=3.33D-07 MaxDP=2.38D-05 DE=-5.15D-08 OVMax= 1.35D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.97D-07 CP: 9.89D-01 1.01D+00 4.86D-01 8.36D-01 7.18D-01 CP: 7.03D-01 7.11D-01 8.71D-01 E= -553.275808634970 Delta-E= -0.000000002241 Rises=F Damp=F DIIS: error= 8.71D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.275808634970 IErMin= 9 ErrMin= 8.71D-07 ErrMax= 8.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D-10 BMatP= 3.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-04-0.391D-03-0.124D-03-0.965D-03-0.169D-03 0.957D-02 Coeff-Com: 0.353D-01 0.270D+00 0.687D+00 Coeff: 0.250D-04-0.391D-03-0.124D-03-0.965D-03-0.169D-03 0.957D-02 Coeff: 0.353D-01 0.270D+00 0.687D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.20D-07 MaxDP=4.33D-06 DE=-2.24D-09 OVMax= 5.38D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 8.80D-08 CP: 9.89D-01 1.01D+00 4.86D-01 8.36D-01 7.18D-01 CP: 7.08D-01 7.19D-01 9.04D-01 9.81D-01 E= -553.275808635296 Delta-E= -0.000000000326 Rises=F Damp=F DIIS: error= 2.58D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -553.275808635296 IErMin=10 ErrMin= 2.58D-07 ErrMax= 2.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.58D-11 BMatP= 3.98D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-05 0.134D-03 0.864D-04-0.128D-02-0.307D-02-0.767D-02 Coeff-Com: -0.137D-01 0.440D-01 0.248D+00 0.733D+00 Coeff: -0.125D-05 0.134D-03 0.864D-04-0.128D-02-0.307D-02-0.767D-02 Coeff: -0.137D-01 0.440D-01 0.248D+00 0.733D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=5.41D-08 MaxDP=3.42D-06 DE=-3.26D-10 OVMax= 2.68D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.92D-08 CP: 9.89D-01 1.01D+00 4.86D-01 8.36D-01 7.18D-01 CP: 7.06D-01 7.23D-01 9.33D-01 1.02D+00 9.14D-01 E= -553.275808635308 Delta-E= -0.000000000012 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -553.275808635308 IErMin=11 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-11 BMatP= 2.58D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.315D-05 0.122D-03 0.641D-04-0.692D-03-0.190D-02-0.592D-02 Coeff-Com: -0.124D-01 0.251D-02 0.888D-01 0.468D+00 0.462D+00 Coeff: -0.315D-05 0.122D-03 0.641D-04-0.692D-03-0.190D-02-0.592D-02 Coeff: -0.124D-01 0.251D-02 0.888D-01 0.468D+00 0.462D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=1.65D-08 MaxDP=7.41D-07 DE=-1.23D-11 OVMax= 8.47D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 9.89D-01 1.01D+00 4.86D-01 8.36D-01 7.18D-01 CP: 7.06D-01 7.24D-01 9.36D-01 1.03D+00 9.58D-01 CP: 8.81D-01 E= -553.275808635318 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 6.20D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -553.275808635318 IErMin=12 ErrMin= 6.20D-08 ErrMax= 6.20D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-12 BMatP= 1.22D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-05 0.487D-04 0.209D-04-0.191D-03-0.612D-03-0.222D-02 Coeff-Com: -0.491D-02-0.691D-02 0.516D-02 0.166D+00 0.283D+00 0.561D+00 Coeff: -0.157D-05 0.487D-04 0.209D-04-0.191D-03-0.612D-03-0.222D-02 Coeff: -0.491D-02-0.691D-02 0.516D-02 0.166D+00 0.283D+00 0.561D+00 Gap= 0.211 Goal= None Shift= 0.000 RMSDP=6.61D-09 MaxDP=4.25D-07 DE=-9.32D-12 OVMax= 2.96D-07 SCF Done: E(RB3LYP) = -553.275808635 A.U. after 12 cycles NFock= 12 Conv=0.66D-08 -V/T= 2.0037 KE= 5.512167804948D+02 PE=-2.524018664791D+03 EE= 7.995592327789D+02 Leave Link 502 at Mon Aug 12 17:45:48 2024, MaxMem= 262144000 cpu: 219.2 elap: 220.1 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 17:45:52 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 17:45:53 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 17:46:38 2024, MaxMem= 262144000 cpu: 45.0 elap: 45.2 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.64053778D+00-4.25354583D-01-1.20491252D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.001441567 0.001227383 0.003954033 2 6 -0.002053556 -0.000234692 -0.005792827 3 8 -0.000786016 -0.001758534 0.001087432 4 8 0.002241136 -0.002428172 -0.000094310 5 6 -0.000869483 0.000047324 0.001156694 6 6 0.001265288 -0.003660806 -0.000616534 7 6 -0.000542493 0.002403229 -0.001463109 8 6 0.000666629 0.000833193 0.000457788 9 8 -0.003905211 0.003064918 0.000940338 10 7 0.001516813 -0.006834083 0.001518951 11 1 0.000148664 -0.001963690 -0.000972349 12 1 -0.000962831 0.000043147 0.000442351 13 1 -0.000798397 -0.000760008 0.000268555 14 1 0.001683140 -0.000316543 0.000253695 15 1 0.000007997 0.001329682 0.001229235 16 1 0.001505007 0.000798074 0.001041022 17 1 0.001143751 0.000973504 -0.000764820 18 1 0.000265277 -0.000387534 -0.000257560 19 1 -0.002057341 0.002331842 -0.001018887 20 1 0.002540614 0.005098770 -0.001263941 21 1 0.000489874 -0.000102419 0.001224279 22 1 -0.000057295 0.000295413 -0.001330036 ------------------------------------------------------------------- Cartesian Forces: Max 0.006834083 RMS 0.001929592 Leave Link 716 at Mon Aug 12 17:46:39 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004599755 RMS 0.001559286 Search for a local minimum. Step number 3 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15593D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.16D-03 DEPred=-3.72D-03 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 4.42D-01 DXNew= 5.0454D-01 1.3270D+00 Trust test= 5.81D-01 RLast= 4.42D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00230 0.00230 0.00358 0.01101 Eigenvalues --- 0.01184 0.01554 0.01699 0.02192 0.04129 Eigenvalues --- 0.05561 0.05739 0.05892 0.07394 0.07623 Eigenvalues --- 0.07837 0.08806 0.09024 0.09964 0.10154 Eigenvalues --- 0.10525 0.10736 0.11408 0.11751 0.14822 Eigenvalues --- 0.15476 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16194 0.17907 Eigenvalues --- 0.20097 0.22458 0.24529 0.27778 0.28439 Eigenvalues --- 0.31197 0.33533 0.34630 0.34721 0.34979 Eigenvalues --- 0.35059 0.35146 0.35215 0.35312 0.35409 Eigenvalues --- 0.36324 0.36835 0.38016 0.42045 0.42481 Eigenvalues --- 0.43594 0.44024 0.44084 0.44704 0.96223 RFO step: Lambda=-1.05350430D-03 EMin= 2.29010989D-03 Quartic linear search produced a step of -0.20643. Iteration 1 RMS(Cart)= 0.06251424 RMS(Int)= 0.00390139 Iteration 2 RMS(Cart)= 0.00520581 RMS(Int)= 0.00024535 Iteration 3 RMS(Cart)= 0.00002167 RMS(Int)= 0.00024482 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024482 ITry= 1 IFail=0 DXMaxC= 2.96D-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 2.68946 -0.00430 -0.00347 -0.00136 -0.00477 2.68469 R2 2.67378 0.00017 -0.00105 0.00198 0.00091 2.67469 R3 2.67968 -0.00121 -0.00413 0.00563 0.00153 2.68121 R4 2.06804 -0.00001 0.00188 -0.00347 -0.00159 2.06645 R5 2.05768 0.00036 0.00053 -0.00013 0.00041 2.05809 R6 2.74719 -0.00157 -0.00753 0.00983 0.00231 2.74949 R7 2.73761 -0.00007 -0.00349 0.00554 0.00198 2.73959 R8 2.93729 -0.00460 -0.00135 -0.01249 -0.01383 2.92346 R9 2.87563 -0.00258 0.00195 -0.01065 -0.00871 2.86692 R10 2.82699 -0.00370 -0.00412 -0.00109 -0.00520 2.82179 R11 2.31702 -0.00357 -0.00143 -0.00090 -0.00232 2.31470 R12 2.07825 -0.00187 -0.00163 -0.00144 -0.00307 2.07518 R13 2.05973 -0.00113 -0.00050 -0.00168 -0.00218 2.05755 R14 2.06369 -0.00053 -0.00067 -0.00004 -0.00070 2.06299 R15 2.06424 -0.00099 -0.00084 -0.00080 -0.00164 2.06260 R16 2.06566 -0.00164 -0.00149 -0.00103 -0.00252 2.06314 R17 2.06902 -0.00175 -0.00159 -0.00115 -0.00274 2.06628 R18 2.99892 0.00266 -0.00390 0.02728 0.02338 3.02231 R19 1.92823 0.00253 0.00102 0.00292 0.00394 1.93217 R20 2.02954 -0.00141 0.00224 -0.00729 -0.00505 2.02448 R21 1.92744 0.00125 0.00040 0.00158 0.00198 1.92942 R22 1.92766 0.00092 0.00034 0.00103 0.00137 1.92903 A1 1.87712 -0.00287 -0.00109 -0.01512 -0.01630 1.86083 A2 1.80754 0.00296 0.00249 0.00376 0.00617 1.81371 A3 1.95066 -0.00153 -0.00228 -0.00952 -0.01178 1.93889 A4 1.91884 -0.00134 0.00062 -0.00169 -0.00112 1.91773 A5 1.95154 -0.00189 -0.00013 -0.01259 -0.01273 1.93881 A6 1.86596 0.00094 0.00202 0.00859 0.01063 1.87659 A7 1.96152 0.00106 -0.00220 0.01142 0.00924 1.97076 A8 1.74531 0.00004 0.00415 -0.01253 -0.00842 1.73689 A9 1.81323 -0.00209 0.00210 -0.02151 -0.01956 1.79367 A10 1.81846 0.00245 0.00146 0.01027 0.01164 1.83011 A11 1.93461 -0.00076 0.00236 -0.00642 -0.00401 1.93060 A12 1.93430 -0.00142 -0.00110 -0.00194 -0.00299 1.93131 A13 1.86450 -0.00177 0.00131 -0.01346 -0.01211 1.85239 A14 1.96132 -0.00033 -0.00040 0.00062 0.00026 1.96158 A15 1.94581 0.00181 -0.00321 0.01025 0.00701 1.95283 A16 2.05436 -0.00352 -0.00455 0.00022 -0.00438 2.04998 A17 2.10279 0.00095 0.00067 -0.00380 -0.00320 2.09959 A18 2.12471 0.00258 0.00386 0.00456 0.00836 2.13307 A19 1.89677 -0.00065 0.00038 -0.00404 -0.00367 1.89310 A20 1.92993 -0.00170 0.00024 -0.00917 -0.00894 1.92100 A21 1.93309 0.00042 -0.00106 0.00437 0.00331 1.93640 A22 1.89114 0.00106 -0.00009 0.00515 0.00504 1.89618 A23 1.86640 0.00027 0.00021 0.00159 0.00179 1.86819 A24 1.94432 0.00065 0.00035 0.00236 0.00272 1.94704 A25 1.88576 0.00081 0.00136 0.00188 0.00324 1.88900 A26 1.92369 -0.00075 -0.00216 0.00011 -0.00205 1.92164 A27 1.94153 -0.00052 -0.00095 -0.00102 -0.00197 1.93956 A28 1.89836 -0.00000 0.00000 0.00047 0.00047 1.89883 A29 1.90871 -0.00001 -0.00009 0.00122 0.00112 1.90983 A30 1.90521 0.00049 0.00185 -0.00256 -0.00071 1.90450 A31 2.29984 0.00281 -0.00002 0.00373 0.00370 2.30354 A32 1.86616 -0.00317 -0.00268 -0.00964 -0.01290 1.85326 A33 1.91348 0.00093 0.00120 0.00134 0.00171 1.91519 A34 1.92830 -0.00028 -0.00057 -0.00591 -0.00677 1.92153 A35 1.92428 0.00051 -0.00007 0.00448 0.00456 1.92884 A36 1.93756 0.00060 -0.00096 0.00376 0.00323 1.94079 A37 1.89414 0.00138 0.00297 0.00579 0.00971 1.90385 A38 2.98825 0.00451 0.08158 0.05270 0.13375 3.12200 A39 3.15026 -0.00064 -0.01862 0.09755 0.07903 3.22929 D1 0.50223 -0.00102 -0.00508 0.00210 -0.00296 0.49927 D2 -1.60136 0.00024 -0.00524 0.01976 0.01450 -1.58686 D3 2.49095 0.00098 -0.00120 0.01312 0.01189 2.50284 D4 -0.02544 0.00121 -0.00163 0.02662 0.02504 -0.00040 D5 1.97419 0.00012 0.00179 0.01357 0.01534 1.98952 D6 -2.13875 0.00089 -0.00145 0.02078 0.01933 -2.11942 D7 -0.75864 -0.00054 0.00801 -0.03136 -0.02342 -0.78207 D8 1.34435 -0.00155 0.00673 -0.04694 -0.04024 1.30412 D9 -2.78510 -0.00077 0.00527 -0.03477 -0.02956 -2.81467 D10 0.74803 -0.00131 -0.00963 0.03745 0.02752 0.77554 D11 -0.44817 -0.00042 0.00706 -0.04143 -0.03445 -0.48262 D12 -2.49689 0.00007 0.00307 -0.03306 -0.02996 -2.52685 D13 1.64703 -0.00078 0.00644 -0.03705 -0.03063 1.61640 D14 0.89355 -0.00123 -0.00809 0.03879 0.03079 0.92434 D15 -2.30255 -0.00086 -0.00843 0.05904 0.05062 -2.25193 D16 2.86412 0.00032 -0.00445 0.04045 0.03601 2.90013 D17 -0.33198 0.00069 -0.00479 0.06070 0.05584 -0.27614 D18 -1.27014 -0.00014 -0.00606 0.03857 0.03254 -1.23759 D19 1.81695 0.00022 -0.00639 0.05882 0.05238 1.86933 D20 1.18319 0.00062 -0.00009 -0.04110 -0.04121 1.14198 D21 -0.88895 0.00057 0.00034 -0.04285 -0.04254 -0.93148 D22 -3.00476 0.00082 0.00008 -0.03902 -0.03895 -3.04371 D23 -0.84347 -0.00131 -0.00096 -0.05306 -0.05400 -0.89746 D24 -2.91560 -0.00136 -0.00053 -0.05482 -0.05532 -2.97093 D25 1.25177 -0.00112 -0.00079 -0.05098 -0.05174 1.20003 D26 -2.93613 -0.00009 -0.00013 -0.04340 -0.04354 -2.97967 D27 1.27491 -0.00014 0.00030 -0.04516 -0.04486 1.23005 D28 -0.84090 0.00011 0.00005 -0.04132 -0.04128 -0.88218 D29 1.30971 0.00016 0.00045 -0.00004 0.00043 1.31013 D30 -2.89980 0.00005 0.00071 -0.00167 -0.00091 -2.90071 D31 -0.73568 -0.00002 0.00058 -0.00205 -0.00144 -0.73713 D32 -1.77665 -0.00015 0.00090 -0.02028 -0.01942 -1.79607 D33 0.29703 -0.00026 0.00117 -0.02191 -0.02076 0.27627 D34 2.46114 -0.00033 0.00104 -0.02229 -0.02129 2.43985 D35 0.12735 -0.00079 0.00021 -0.02067 -0.02051 0.10683 D36 -3.07099 -0.00060 -0.00042 0.00026 -0.00014 -3.07113 D37 0.04892 -0.00084 -0.00498 -0.05668 -0.06213 -0.01320 D38 2.08672 -0.00019 0.01443 -0.03273 -0.01687 2.06985 D39 -2.03650 0.00046 -0.01249 -0.02473 -0.03822 -2.07472 Item Value Threshold Converged? Maximum Force 0.004600 0.000450 NO RMS Force 0.001559 0.000300 NO Maximum Displacement 0.295917 0.001800 NO RMS Displacement 0.063063 0.001200 NO Predicted change in Energy=-8.491232D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 17:48:32 2024, MaxMem= 262144000 cpu: 112.5 elap: 113.0 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.085000 1.212583 0.622888 2 6 0 0.021730 2.002554 1.034491 3 8 0 0.897178 1.971341 -0.081621 4 8 0 0.833286 0.552590 -0.397849 5 6 0 -0.584902 0.266892 -0.303871 6 6 0 -0.697756 -1.166789 0.266317 7 6 0 -2.035188 -1.606464 0.763993 8 6 0 -1.291280 0.401510 -1.639735 9 8 0 0.275656 -1.910303 0.266092 10 7 0 2.803941 -1.470754 -0.465017 11 1 0 0.499935 1.578050 1.921564 12 1 0 -0.292823 3.035630 1.175668 13 1 0 -1.037363 1.374684 -2.063743 14 1 0 -2.372752 0.350427 -1.499164 15 1 0 -0.982201 -0.387877 -2.330329 16 1 0 -2.676809 -1.816429 -0.102118 17 1 0 -1.934138 -2.517680 1.351341 18 1 0 -2.519271 -0.812357 1.335689 19 1 0 2.810751 -0.498159 -0.780352 20 1 0 1.807465 -1.667180 -0.124198 21 1 0 3.472882 -1.590791 0.296927 22 1 0 3.059815 -2.090753 -1.234538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.420676 0.000000 3 O 2.236309 1.418833 0.000000 4 O 2.270973 2.193768 1.454970 0.000000 5 C 1.415385 2.274146 2.269605 1.449729 0.000000 6 C 2.436906 3.339534 3.537335 2.396137 1.547027 7 C 2.978220 4.162823 4.702608 3.773531 2.598678 8 C 2.412437 3.382132 3.111501 2.465540 1.517110 9 O 3.425070 3.995668 3.946436 2.611055 2.409480 10 N 4.848474 4.696072 3.953575 2.825228 3.811776 11 H 2.081380 1.093518 2.079719 2.557806 2.801530 12 H 2.063155 1.089092 2.032139 3.147947 3.152818 13 H 2.691939 3.333910 2.833242 2.636355 2.128162 14 H 2.627685 3.857782 3.915257 3.395946 2.152234 15 H 3.360585 4.247829 3.762269 2.813352 2.166356 16 H 3.497771 4.812340 5.207783 4.245053 2.959223 17 H 3.894424 4.935415 5.497366 4.488302 3.509131 18 H 2.581782 3.804094 4.629240 4.013462 2.755852 19 H 4.480245 4.162434 3.201315 2.271728 3.513231 20 H 4.149401 4.242447 3.750903 2.439526 3.081612 21 H 5.360918 5.036524 4.412066 3.470484 4.503060 22 H 5.616187 5.579750 4.744136 3.555945 4.439436 6 7 8 9 10 6 C 0.000000 7 C 1.493225 0.000000 8 C 2.538674 3.219202 0.000000 9 O 1.224886 2.383322 3.381115 0.000000 10 N 3.590143 4.994603 4.653619 2.668323 0.000000 11 H 3.421761 4.231779 4.156386 3.867750 4.505488 12 H 4.318705 4.975374 3.982712 5.060904 5.708704 13 H 3.464621 4.228356 1.091479 4.235952 5.040641 14 H 2.867836 3.010856 1.091766 3.903985 5.584292 15 H 2.725836 3.488347 1.093427 3.262113 4.357394 16 H 2.115283 1.098139 3.033679 2.976817 5.503617 17 H 2.128573 1.088808 4.228648 2.535717 5.181177 18 H 2.141750 1.091686 3.440142 3.187654 5.657969 19 H 3.721855 5.205426 4.286560 3.084785 1.022460 20 H 2.584381 3.944433 4.022256 1.599335 1.071310 21 H 4.192247 5.527860 5.515175 3.213299 1.021004 22 H 4.150376 5.494336 5.030665 3.167964 1.020800 11 12 13 14 15 11 H 0.000000 12 H 1.819167 0.000000 13 H 4.276367 3.715759 0.000000 14 H 4.632577 4.323326 1.775139 0.000000 15 H 4.913267 4.948501 1.783461 1.780327 0.000000 16 H 5.070451 5.555052 4.088882 2.596046 3.142830 17 H 4.798423 5.793447 5.255235 4.067407 4.358547 18 H 3.895240 4.448559 4.305269 3.067561 3.997806 19 H 4.117142 5.093707 4.467954 5.301461 4.098911 20 H 4.052937 5.311995 4.594324 4.841021 3.779664 21 H 4.638902 6.029634 5.891444 6.416051 5.310107 22 H 5.474859 6.582483 5.429890 5.961726 4.520889 16 17 18 19 20 16 H 0.000000 17 H 1.776472 0.000000 18 H 1.760757 1.802984 0.000000 19 H 5.684289 5.580013 5.743298 0.000000 20 H 4.486810 4.110980 4.645711 1.674435 0.000000 21 H 6.166753 5.586302 6.131140 1.671165 1.719534 22 H 5.853758 5.639911 6.274278 1.674716 1.726456 21 22 21 H 0.000000 22 H 1.663120 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.00D-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 8 0 -1.681265 -0.201586 -0.458900 2 6 0 -1.407954 -1.492124 -0.986285 3 8 0 -0.598254 -2.102012 0.006444 4 8 0 0.309657 -1.000142 0.286658 5 6 0 -0.583871 0.138607 0.367724 6 6 0 0.193255 1.337865 -0.224854 7 6 0 -0.586916 2.566483 -0.558850 8 6 0 -1.046713 0.410113 1.786767 9 8 0 1.407708 1.275487 -0.371678 10 7 0 3.111719 -0.736102 0.040397 11 1 0 -0.876646 -1.423208 -1.939566 12 1 0 -2.330465 -2.066842 -1.055534 13 1 0 -1.436420 -0.520667 2.202824 14 1 0 -1.844186 1.155758 1.785159 15 1 0 -0.221971 0.769125 2.408453 16 1 0 -0.832692 3.087339 0.376143 17 1 0 0.010786 3.230979 -1.180702 18 1 0 -1.532562 2.309549 -1.040011 19 1 0 2.523663 -1.500253 0.380526 20 1 0 2.448979 0.077612 -0.174897 21 1 0 3.604008 -1.029773 -0.804503 22 1 0 3.795905 -0.476537 0.752120 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3636341 1.2354294 0.8308786 Leave Link 202 at Mon Aug 12 17:48:33 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 619.9959311987 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0306672727 Hartrees. Nuclear repulsion after empirical dispersion term = 619.9652639260 Hartrees. Leave Link 301 at Mon Aug 12 17:48:34 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.38D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 17:48:45 2024, MaxMem= 262144000 cpu: 11.5 elap: 11.5 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 17:48:47 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999797 0.000089 0.003353 -0.019858 Ang= 2.31 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= -553.345001175143 Leave Link 401 at Mon Aug 12 17:49:04 2024, MaxMem= 262144000 cpu: 17.0 elap: 17.0 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.267504282299 DIIS: error= 5.04D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.267504282299 IErMin= 1 ErrMin= 5.04D-03 ErrMax= 5.04D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-03 BMatP= 6.11D-03 IDIUse=3 WtCom= 9.50D-01 WtEn= 5.04D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.414 Goal= None Shift= 0.000 GapD= 0.414 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.08D-03 MaxDP=4.94D-02 OVMax= 2.93D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.08D-03 CP: 1.00D+00 E= -553.276381526864 Delta-E= -0.008877244566 Rises=F Damp=F DIIS: error= 6.15D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276381526864 IErMin= 2 ErrMin= 6.15D-04 ErrMax= 6.15D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.52D-05 BMatP= 6.11D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.15D-03 Coeff-Com: -0.509D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.505D-01 0.105D+01 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.52D-04 MaxDP=6.52D-03 DE=-8.88D-03 OVMax= 3.40D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.48D-04 CP: 1.00D+00 1.03D+00 E= -553.276399710691 Delta-E= -0.000018183826 Rises=F Damp=F DIIS: error= 5.66D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -553.276399710691 IErMin= 3 ErrMin= 5.66D-04 ErrMax= 5.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-04 BMatP= 9.52D-05 IDIUse=3 WtCom= 2.96D-01 WtEn= 7.04D-01 Coeff-Com: -0.397D-01 0.610D+00 0.429D+00 Coeff-En: 0.000D+00 0.440D+00 0.560D+00 Coeff: -0.117D-01 0.490D+00 0.522D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=8.27D-05 MaxDP=1.86D-03 DE=-1.82D-05 OVMax= 2.73D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 4.65D-05 CP: 1.00D+00 1.03D+00 5.39D-01 E= -553.276484194356 Delta-E= -0.000084483665 Rises=F Damp=F DIIS: error= 2.54D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276484194356 IErMin= 4 ErrMin= 2.54D-04 ErrMax= 2.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-05 BMatP= 9.52D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.54D-03 Coeff-Com: -0.103D-01 0.124D+00 0.322D+00 0.564D+00 Coeff-En: 0.000D+00 0.000D+00 0.188D+00 0.812D+00 Coeff: -0.103D-01 0.124D+00 0.321D+00 0.565D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.47D-05 MaxDP=7.42D-04 DE=-8.45D-05 OVMax= 9.21D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.07D-05 CP: 1.00D+00 1.03D+00 6.39D-01 6.53D-01 E= -553.276504272624 Delta-E= -0.000020078267 Rises=F Damp=F DIIS: error= 5.00D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276504272624 IErMin= 5 ErrMin= 5.00D-05 ErrMax= 5.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-06 BMatP= 2.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.318D-02 0.274D-01 0.165D+00 0.349D+00 0.462D+00 Coeff: -0.318D-02 0.274D-01 0.165D+00 0.349D+00 0.462D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=6.03D-06 MaxDP=3.40D-04 DE=-2.01D-05 OVMax= 3.08D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 4.57D-06 CP: 1.00D+00 1.03D+00 6.41D-01 6.47D-01 6.76D-01 E= -553.276505132850 Delta-E= -0.000000860226 Rises=F Damp=F DIIS: error= 1.77D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276505132850 IErMin= 6 ErrMin= 1.77D-05 ErrMax= 1.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-07 BMatP= 1.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.133D-03-0.942D-02 0.355D-01 0.991D-01 0.266D+00 0.608D+00 Coeff: 0.133D-03-0.942D-02 0.355D-01 0.991D-01 0.266D+00 0.608D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.72D-06 MaxDP=2.16D-04 DE=-8.60D-07 OVMax= 9.54D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 1.24D-06 CP: 1.00D+00 1.03D+00 6.49D-01 6.76D-01 6.57D-01 CP: 7.09D-01 E= -553.276505208902 Delta-E= -0.000000076052 Rises=F Damp=F DIIS: error= 5.37D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276505208902 IErMin= 7 ErrMin= 5.37D-06 ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-08 BMatP= 1.20D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.384D-03-0.895D-02 0.820D-02 0.331D-01 0.129D+00 0.385D+00 Coeff-Com: 0.453D+00 Coeff: 0.384D-03-0.895D-02 0.820D-02 0.331D-01 0.129D+00 0.385D+00 Coeff: 0.453D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=6.91D-07 MaxDP=3.81D-05 DE=-7.61D-08 OVMax= 2.26D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 4.29D-07 CP: 1.00D+00 1.03D+00 6.50D-01 6.75D-01 6.79D-01 CP: 7.08D-01 6.54D-01 E= -553.276505223610 Delta-E= -0.000000014709 Rises=F Damp=F DIIS: error= 9.56D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.276505223610 IErMin= 8 ErrMin= 9.56D-07 ErrMax= 9.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.38D-10 BMatP= 2.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.137D-03-0.262D-02 0.777D-04 0.390D-02 0.241D-01 0.887D-01 Coeff-Com: 0.176D+00 0.710D+00 Coeff: 0.137D-03-0.262D-02 0.777D-04 0.390D-02 0.241D-01 0.887D-01 Coeff: 0.176D+00 0.710D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=1.98D-05 DE=-1.47D-08 OVMax= 7.97D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.48D-07 CP: 1.00D+00 1.03D+00 6.50D-01 6.75D-01 6.81D-01 CP: 7.15D-01 6.49D-01 8.77D-01 E= -553.276505224004 Delta-E= -0.000000000394 Rises=F Damp=F DIIS: error= 3.86D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.276505224004 IErMin= 9 ErrMin= 3.86D-07 ErrMax= 3.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-10 BMatP= 5.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-04 0.322D-04-0.106D-02-0.275D-02-0.726D-02-0.144D-01 Coeff-Com: 0.182D-01 0.349D+00 0.658D+00 Coeff: 0.119D-04 0.322D-04-0.106D-02-0.275D-02-0.726D-02-0.144D-01 Coeff: 0.182D-01 0.349D+00 0.658D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=7.23D-08 MaxDP=9.09D-06 DE=-3.94D-10 OVMax= 3.30D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.03D-08 CP: 1.00D+00 1.03D+00 6.50D-01 6.75D-01 6.80D-01 CP: 7.17D-01 6.75D-01 9.30D-01 8.82D-01 E= -553.276505224105 Delta-E= -0.000000000100 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -553.276505224105 IErMin=10 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-12 BMatP= 1.08D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.623D-05 0.231D-03-0.440D-03-0.145D-02-0.490D-02-0.132D-01 Coeff-Com: -0.665D-02 0.952D-01 0.267D+00 0.664D+00 Coeff: -0.623D-05 0.231D-03-0.440D-03-0.145D-02-0.490D-02-0.132D-01 Coeff: -0.665D-02 0.952D-01 0.267D+00 0.664D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=2.34D-06 DE=-1.00D-10 OVMax= 7.28D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 2.11D-08 CP: 1.00D+00 1.03D+00 6.50D-01 6.76D-01 6.81D-01 CP: 7.17D-01 6.74D-01 9.36D-01 8.74D-01 7.78D-01 E= -553.276505224101 Delta-E= 0.000000000003 Rises=F Damp=F DIIS: error= 1.04D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -553.276505224105 IErMin=11 ErrMin= 1.04D-07 ErrMax= 1.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-12 BMatP= 5.76D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-05 0.138D-03-0.194D-03-0.684D-03-0.245D-02-0.702D-02 Coeff-Com: -0.571D-02 0.327D-01 0.115D+00 0.427D+00 0.441D+00 Coeff: -0.452D-05 0.138D-03-0.194D-03-0.684D-03-0.245D-02-0.702D-02 Coeff: -0.571D-02 0.327D-01 0.115D+00 0.427D+00 0.441D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=1.13D-08 MaxDP=1.56D-06 DE= 3.41D-12 OVMax= 2.77D-07 Cycle 12 Pass 1 IDiag 1: RMSU= 6.81D-09 CP: 1.00D+00 1.03D+00 6.50D-01 6.76D-01 6.80D-01 CP: 7.17D-01 6.77D-01 9.44D-01 8.64D-01 7.76D-01 CP: 8.29D-01 E= -553.276505224106 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 2.03D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -553.276505224106 IErMin=12 ErrMin= 2.03D-08 ErrMax= 2.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-13 BMatP= 2.00D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-05 0.370D-04-0.306D-04-0.125D-03-0.501D-03-0.158D-02 Coeff-Com: -0.205D-02 0.174D-02 0.157D-01 0.119D+00 0.248D+00 0.620D+00 Coeff: -0.149D-05 0.370D-04-0.306D-04-0.125D-03-0.501D-03-0.158D-02 Coeff: -0.205D-02 0.174D-02 0.157D-01 0.119D+00 0.248D+00 0.620D+00 Gap= 0.212 Goal= None Shift= 0.000 RMSDP=2.93D-09 MaxDP=3.81D-07 DE=-4.55D-12 OVMax= 1.64D-07 SCF Done: E(RB3LYP) = -553.276505224 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0037 KE= 5.512442281047D+02 PE=-2.524115400053D+03 EE= 7.996294027980D+02 Leave Link 502 at Mon Aug 12 17:52:45 2024, MaxMem= 262144000 cpu: 220.4 elap: 221.3 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 17:52:49 2024, MaxMem= 262144000 cpu: 3.9 elap: 3.9 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 17:52:50 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 17:53:35 2024, MaxMem= 262144000 cpu: 45.0 elap: 45.2 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.79053012D+00-3.17099349D-01-5.79925087D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000644910 0.000515693 0.002194945 2 6 -0.000455797 0.000622747 -0.003706746 3 8 -0.000296211 -0.001162570 0.002069501 4 8 -0.000907546 0.000842992 -0.000018088 5 6 0.000376597 -0.002845221 -0.001006507 6 6 0.000819803 -0.001670755 0.001191052 7 6 0.000161402 0.000555309 -0.001575447 8 6 0.000293050 0.000688201 -0.000570794 9 8 -0.002440776 0.001255565 0.001041016 10 7 0.000001673 -0.000484199 0.002155083 11 1 0.000328719 -0.000383021 0.000193580 12 1 -0.000004920 -0.000021787 0.000147392 13 1 -0.000481363 -0.000440662 -0.000006438 14 1 0.000743848 0.000106985 0.000042299 15 1 0.000073854 0.000586664 0.000531382 16 1 0.000481184 0.000269634 0.000745613 17 1 0.000101215 0.000300602 -0.000124873 18 1 0.000469593 -0.000133835 -0.000126571 19 1 -0.000285022 0.000890232 -0.000256354 20 1 0.000741171 0.000588533 -0.002862645 21 1 0.000243909 0.000225165 0.000104056 22 1 -0.000609293 -0.000306271 -0.000161455 ------------------------------------------------------------------- Cartesian Forces: Max 0.003706746 RMS 0.001046163 Leave Link 716 at Mon Aug 12 17:53:36 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003656325 RMS 0.000775925 Search for a local minimum. Step number 4 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .77593D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.97D-04 DEPred=-8.49D-04 R= 8.20D-01 TightC=F SS= 1.41D+00 RLast= 2.72D-01 DXNew= 8.4853D-01 8.1638D-01 Trust test= 8.20D-01 RLast= 2.72D-01 DXMaxT set to 8.16D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00193 0.00230 0.00287 0.00399 0.01076 Eigenvalues --- 0.01229 0.01366 0.01844 0.02460 0.04122 Eigenvalues --- 0.05578 0.05743 0.05880 0.07422 0.07864 Eigenvalues --- 0.08115 0.08515 0.08971 0.09801 0.10209 Eigenvalues --- 0.10405 0.10881 0.11475 0.11858 0.15190 Eigenvalues --- 0.15742 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16118 0.16295 0.19115 Eigenvalues --- 0.19956 0.22451 0.25149 0.28007 0.28542 Eigenvalues --- 0.32427 0.33771 0.34629 0.34706 0.34980 Eigenvalues --- 0.35059 0.35151 0.35216 0.35308 0.35419 Eigenvalues --- 0.35697 0.36625 0.38747 0.42340 0.42707 Eigenvalues --- 0.43497 0.44014 0.44064 0.44548 0.96802 RFO step: Lambda=-8.16491362D-04 EMin= 1.92519884D-03 Quartic linear search produced a step of -0.04503. Iteration 1 RMS(Cart)= 0.09520434 RMS(Int)= 0.01800891 Iteration 2 RMS(Cart)= 0.06226994 RMS(Int)= 0.00368841 Iteration 3 RMS(Cart)= 0.00508404 RMS(Int)= 0.00122584 Iteration 4 RMS(Cart)= 0.00002285 RMS(Int)= 0.00122578 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.00122578 ITry= 1 IFail=0 DXMaxC= 4.91D-01 DCOld= 1.00D+10 DXMaxT= 8.16D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68469 -0.00085 0.00021 -0.00159 -0.00135 2.68334 R2 2.67469 0.00083 -0.00004 0.00378 0.00370 2.67839 R3 2.68121 -0.00180 -0.00007 0.00153 0.00150 2.68270 R4 2.06645 0.00045 0.00007 -0.00189 -0.00182 2.06463 R5 2.05809 -0.00000 -0.00002 -0.00024 -0.00026 2.05783 R6 2.74949 -0.00088 -0.00010 0.00760 0.00749 2.75698 R7 2.73959 -0.00078 -0.00009 0.00370 0.00354 2.74313 R8 2.92346 -0.00132 0.00062 -0.01150 -0.01085 2.91260 R9 2.86692 -0.00021 0.00039 -0.00892 -0.00853 2.85840 R10 2.82179 -0.00174 0.00023 -0.00380 -0.00356 2.81822 R11 2.31470 -0.00319 0.00010 -0.00288 -0.00274 2.31195 R12 2.07518 -0.00092 0.00014 -0.00281 -0.00268 2.07251 R13 2.05755 -0.00031 0.00010 -0.00183 -0.00173 2.05582 R14 2.06299 -0.00037 0.00003 -0.00074 -0.00070 2.06228 R15 2.06260 -0.00050 0.00007 -0.00153 -0.00146 2.06114 R16 2.06314 -0.00074 0.00011 -0.00211 -0.00199 2.06115 R17 2.06628 -0.00074 0.00012 -0.00216 -0.00204 2.06424 R18 3.02231 0.00048 -0.00105 0.02708 0.02594 3.04825 R19 1.93217 0.00092 -0.00018 0.00364 0.00346 1.93563 R20 2.02448 -0.00113 0.00023 -0.00866 -0.00829 2.01620 R21 1.92942 0.00021 -0.00009 0.00145 0.00136 1.93078 R22 1.92903 0.00015 -0.00006 0.00098 0.00092 1.92995 A1 1.86083 -0.00072 0.00073 -0.01010 -0.00958 1.85125 A2 1.81371 0.00097 -0.00028 0.00583 0.00547 1.81917 A3 1.93889 -0.00046 0.00053 -0.00964 -0.00913 1.92976 A4 1.91773 0.00002 0.00005 0.00075 0.00079 1.91852 A5 1.93881 -0.00072 0.00057 -0.01414 -0.01356 1.92525 A6 1.87659 0.00019 -0.00048 0.00827 0.00779 1.88438 A7 1.97076 0.00008 -0.00042 0.00911 0.00871 1.97947 A8 1.73689 0.00018 0.00038 -0.01063 -0.01034 1.72655 A9 1.79367 0.00024 0.00088 -0.01445 -0.01387 1.77980 A10 1.83011 -0.00010 -0.00052 0.00386 0.00320 1.83331 A11 1.93060 -0.00021 0.00018 -0.00655 -0.00632 1.92428 A12 1.93131 -0.00006 0.00013 -0.00133 -0.00116 1.93015 A13 1.85239 -0.00028 0.00055 -0.00882 -0.00822 1.84417 A14 1.96158 -0.00024 -0.00001 -0.00209 -0.00203 1.95955 A15 1.95283 0.00081 -0.00032 0.01379 0.01340 1.96623 A16 2.04998 -0.00000 0.00020 -0.00050 -0.00034 2.04963 A17 2.09959 -0.00214 0.00014 -0.00660 -0.00639 2.09321 A18 2.13307 0.00214 -0.00038 0.00734 0.00692 2.13999 A19 1.89310 0.00020 0.00017 -0.00147 -0.00131 1.89179 A20 1.92100 -0.00011 0.00040 -0.00746 -0.00706 1.91393 A21 1.93640 -0.00049 -0.00015 0.00056 0.00040 1.93681 A22 1.89618 0.00012 -0.00023 0.00508 0.00485 1.90103 A23 1.86819 0.00015 -0.00008 0.00200 0.00192 1.87011 A24 1.94704 0.00016 -0.00012 0.00163 0.00150 1.94854 A25 1.88900 0.00060 -0.00015 0.00440 0.00426 1.89326 A26 1.92164 -0.00022 0.00009 -0.00076 -0.00067 1.92097 A27 1.93956 -0.00032 0.00009 -0.00206 -0.00197 1.93759 A28 1.89883 -0.00021 -0.00002 -0.00096 -0.00098 1.89784 A29 1.90983 -0.00010 -0.00005 0.00070 0.00065 1.91048 A30 1.90450 0.00026 0.00003 -0.00127 -0.00124 1.90326 A31 2.30354 -0.00366 -0.00017 -0.00982 -0.00976 2.29378 A32 1.85326 -0.00036 0.00058 -0.01214 -0.01439 1.83887 A33 1.91519 0.00020 -0.00008 0.00179 0.00258 1.91777 A34 1.92153 0.00020 0.00030 -0.00534 -0.00994 1.91159 A35 1.92884 0.00061 -0.00021 0.00837 0.01102 1.93986 A36 1.94079 -0.00102 -0.00015 -0.00100 -0.00195 1.93884 A37 1.90385 0.00036 -0.00044 0.00781 0.01166 1.91552 A38 3.12200 -0.00104 -0.00602 -0.02590 -0.03313 3.08887 A39 3.22929 -0.00141 -0.00356 -0.36579 -0.36681 2.86247 D1 0.49927 -0.00059 0.00013 -0.00818 -0.00805 0.49122 D2 -1.58686 -0.00008 -0.00065 0.01001 0.00935 -1.57751 D3 2.50284 0.00013 -0.00054 0.00465 0.00412 2.50696 D4 -0.00040 0.00048 -0.00113 0.03099 0.02989 0.02949 D5 1.98952 -0.00000 -0.00069 0.01979 0.01915 2.00867 D6 -2.11942 0.00085 -0.00087 0.03188 0.03102 -2.08839 D7 -0.78207 0.00040 0.00105 -0.01770 -0.01662 -0.79868 D8 1.30412 0.00006 0.00181 -0.03283 -0.03100 1.27312 D9 -2.81467 -0.00016 0.00133 -0.02491 -0.02360 -2.83827 D10 0.77554 -0.00040 -0.00124 0.02914 0.02769 0.80324 D11 -0.48262 0.00008 0.00155 -0.03867 -0.03713 -0.51975 D12 -2.52685 0.00049 0.00135 -0.02909 -0.02779 -2.55464 D13 1.61640 -0.00018 0.00138 -0.03899 -0.03763 1.57877 D14 0.92434 0.00031 -0.00139 0.03927 0.03791 0.96225 D15 -2.25193 0.00038 -0.00228 0.04716 0.04484 -2.20709 D16 2.90013 -0.00006 -0.00162 0.03595 0.03435 2.93448 D17 -0.27614 0.00001 -0.00251 0.04385 0.04127 -0.23486 D18 -1.23759 -0.00005 -0.00147 0.03585 0.03441 -1.20318 D19 1.86933 0.00002 -0.00236 0.04374 0.04133 1.91066 D20 1.14198 -0.00030 0.00186 -0.04718 -0.04538 1.09660 D21 -0.93148 -0.00027 0.00192 -0.04822 -0.04636 -0.97784 D22 -3.04371 -0.00024 0.00175 -0.04475 -0.04305 -3.08676 D23 -0.89746 0.00002 0.00243 -0.04983 -0.04735 -0.94481 D24 -2.97093 0.00005 0.00249 -0.05086 -0.04832 -3.01925 D25 1.20003 0.00008 0.00233 -0.04740 -0.04502 1.15501 D26 -2.97967 -0.00002 0.00196 -0.04669 -0.04472 -3.02439 D27 1.23005 0.00001 0.00202 -0.04773 -0.04570 1.18435 D28 -0.88218 0.00004 0.00186 -0.04426 -0.04239 -0.92457 D29 1.31013 -0.00013 -0.00002 -0.00917 -0.00921 1.30093 D30 -2.90071 0.00007 0.00004 -0.00823 -0.00820 -2.90891 D31 -0.73713 -0.00014 0.00006 -0.01103 -0.01098 -0.74811 D32 -1.79607 -0.00011 0.00087 -0.01693 -0.01604 -1.81211 D33 0.27627 0.00009 0.00093 -0.01598 -0.01504 0.26123 D34 2.43985 -0.00012 0.00096 -0.01879 -0.01781 2.42204 D35 0.10683 -0.00020 0.00092 -0.01720 -0.01610 0.09074 D36 -3.07113 -0.00017 0.00001 -0.00910 -0.00897 -3.08009 D37 -0.01320 -0.00008 0.00280 0.00099 0.00864 -0.00456 D38 2.06985 -0.00027 0.00076 -0.06059 -0.05708 2.01276 D39 -2.07472 0.00009 0.00172 -0.09234 -0.09775 -2.17247 Item Value Threshold Converged? Maximum Force 0.003656 0.000450 NO RMS Force 0.000776 0.000300 NO Maximum Displacement 0.491067 0.001800 NO RMS Displacement 0.147077 0.001200 NO Predicted change in Energy=-4.781123D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 17:55:50 2024, MaxMem= 262144000 cpu: 133.4 elap: 133.9 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.037968 1.189243 0.645299 2 6 0 0.106292 1.969568 0.958435 3 8 0 0.878526 1.950187 -0.232621 4 8 0 0.792372 0.525544 -0.535038 5 6 0 -0.622006 0.261758 -0.342431 6 6 0 -0.706169 -1.175978 0.206556 7 6 0 -2.017949 -1.626557 0.754558 8 6 0 -1.418278 0.447059 -1.615054 9 8 0 0.273028 -1.907589 0.154521 10 7 0 2.843177 -1.458711 -0.344318 11 1 0 0.665952 1.517397 1.780630 12 1 0 -0.188604 3.000025 1.150838 13 1 0 -1.216528 1.444779 -2.006839 14 1 0 -2.485138 0.362388 -1.404593 15 1 0 -1.141915 -0.300170 -2.362382 16 1 0 -2.697698 -1.814407 -0.085356 17 1 0 -1.883437 -2.550467 1.312953 18 1 0 -2.472944 -0.847647 1.368758 19 1 0 2.952013 -0.455569 -0.520491 20 1 0 1.790157 -1.628206 -0.316902 21 1 0 3.279356 -1.704376 0.546366 22 1 0 3.280920 -1.987547 -1.100455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.419962 0.000000 3 O 2.241145 1.419625 0.000000 4 O 2.276804 2.187778 1.458933 0.000000 5 C 1.417344 2.266999 2.261514 1.451601 0.000000 6 C 2.428344 3.334648 3.532285 2.385532 1.541284 7 C 2.983459 4.181636 4.707142 3.767294 2.591868 8 C 2.409288 3.356367 3.073406 2.461620 1.512599 9 O 3.398521 3.963134 3.924149 2.581733 2.398774 10 N 4.801488 4.576112 3.936103 2.859971 3.868786 11 H 2.073645 1.092557 2.070186 2.522315 2.782598 12 H 2.062988 1.088955 2.038353 3.150801 3.148936 13 H 2.670397 3.289090 2.791513 2.654595 2.126793 14 H 2.641978 3.857776 3.899853 3.394822 2.146991 15 H 3.357872 4.211598 3.698942 2.786119 2.160155 16 H 3.508628 4.823932 5.194538 4.225893 2.947040 17 H 3.891787 4.951305 5.502102 4.476256 3.498588 18 H 2.594507 3.841552 4.650230 4.021490 2.754074 19 H 4.470394 4.020776 3.189025 2.372097 3.649641 20 H 4.106354 4.172034 3.693653 2.383652 3.064498 21 H 5.198279 4.871961 4.441467 3.510992 4.458281 22 H 5.638479 5.475038 4.693653 3.581646 4.568019 6 7 8 9 10 6 C 0.000000 7 C 1.491340 0.000000 8 C 2.541576 3.205394 0.000000 9 O 1.223434 2.384869 3.396510 0.000000 10 N 3.602951 4.986606 4.838050 2.656313 0.000000 11 H 3.408034 4.259178 4.125568 3.811713 4.255928 12 H 4.312602 4.990872 3.959785 5.028959 5.595311 13 H 3.468134 4.207220 1.090708 4.257773 5.260745 14 H 2.850806 2.972558 1.090712 3.897577 5.729879 15 H 2.748882 3.498865 1.092349 3.304642 4.614732 16 H 2.111632 1.096723 3.015148 2.981851 5.558315 17 H 2.121154 1.087891 4.216012 2.530928 5.126340 18 H 2.140096 1.091313 3.419315 3.184056 5.618645 19 H 3.798669 5.262840 4.594807 3.121052 1.024292 20 H 2.590399 3.955971 4.035590 1.613064 1.066926 21 H 4.034735 5.301966 5.600730 3.038560 1.021725 22 H 4.273617 5.625779 5.317385 3.260179 1.021288 11 12 13 14 15 11 H 0.000000 12 H 1.823482 0.000000 13 H 4.230122 3.666926 0.000000 14 H 4.626992 4.331446 1.773032 0.000000 15 H 4.872010 4.913533 1.782365 1.777805 0.000000 16 H 5.088906 5.567987 4.063035 2.554213 3.146144 17 H 4.823446 5.805747 5.237154 4.028873 4.372845 18 H 3.951676 4.479986 4.269480 3.025856 3.999097 19 H 3.796554 4.959632 4.816357 5.568959 4.491877 20 H 3.944401 5.243117 4.619447 4.839802 3.813754 21 H 4.328176 5.875672 6.053843 6.427063 5.475422 22 H 5.236729 6.479335 5.729698 6.233948 4.899099 16 17 18 19 20 16 H 0.000000 17 H 1.777659 0.000000 18 H 1.760564 1.802839 0.000000 19 H 5.827093 5.579578 5.757877 0.000000 20 H 4.497680 4.123383 4.650243 1.663260 0.000000 21 H 6.011352 5.287529 5.873608 1.674769 1.723005 22 H 6.066652 5.728176 6.364223 1.670776 1.722049 21 22 21 H 0.000000 22 H 1.670989 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.69D-01 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 8 0 -1.576621 -0.386345 -0.609402 2 6 0 -1.095973 -1.654365 -1.030585 3 8 0 -0.366053 -2.139447 0.086217 4 8 0 0.386627 -0.931440 0.406652 5 6 0 -0.642706 0.090193 0.344316 6 6 0 0.059500 1.356742 -0.183240 7 6 0 -0.804977 2.495597 -0.607248 8 6 0 -1.313737 0.310333 1.681930 9 8 0 1.281417 1.409474 -0.213681 10 7 0 3.179436 -0.430365 0.048072 11 1 0 -0.437950 -1.547249 -1.896156 12 1 0 -1.932647 -2.329451 -1.203964 13 1 0 -1.682263 -0.649544 2.045892 14 1 0 -2.159097 0.990247 1.569075 15 1 0 -0.613087 0.729963 2.407345 16 1 0 -1.200117 2.983564 0.291948 17 1 0 -0.212824 3.215602 -1.168010 18 1 0 -1.661239 2.142263 -1.184251 19 1 0 2.716296 -1.330283 0.205627 20 1 0 2.406041 0.301377 0.116952 21 1 0 3.614690 -0.420740 -0.876256 22 1 0 3.890548 -0.282121 0.765966 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3586099 1.2475867 0.8304872 Leave Link 202 at Mon Aug 12 17:55:50 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.5801366897 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307169808 Hartrees. Nuclear repulsion after empirical dispersion term = 620.5494197089 Hartrees. Leave Link 301 at Mon Aug 12 17:55:51 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.34D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 17:56:03 2024, MaxMem= 262144000 cpu: 11.7 elap: 11.7 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 17:56:05 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.998166 0.002564 0.027420 -0.053911 Ang= 6.94 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= -553.344940753011 Leave Link 401 at Mon Aug 12 17:56:22 2024, MaxMem= 262144000 cpu: 17.1 elap: 17.2 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.235740153399 DIIS: error= 1.12D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.235740153399 IErMin= 1 ErrMin= 1.12D-02 ErrMax= 1.12D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.76D-02 BMatP= 2.76D-02 IDIUse=3 WtCom= 8.88D-01 WtEn= 1.12D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Recover alternate guess density for next cycle. RMSDP=3.71D-03 MaxDP=1.95D-01 OVMax= 0.00D+00 Cycle 2 Pass 1 IDiag 1: RMSU= 3.71D-03 CP: 1.00D+00 E= -553.028948760519 Delta-E= 0.206791392880 Rises=F Damp=F Switch densities from cycles 1 and 2 for lowest energy. DIIS: error= 2.35D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -553.235740153399 IErMin= 1 ErrMin= 1.12D-02 ErrMax= 2.35D-02 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.42D-01 BMatP= 2.76D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.929D+00 0.709D-01 Coeff: 0.929D+00 0.709D-01 Gap= 0.227 Goal= None Shift= 0.000 RMSDP=2.19D-03 MaxDP=1.31D-01 DE= 2.07D-01 OVMax= 7.28D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.85D-03 CP: 1.01D+00 3.10D-01 E= -553.272967308111 Delta-E= -0.244018547592 Rises=F Damp=F DIIS: error= 2.27D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -553.272967308111 IErMin= 3 ErrMin= 2.27D-03 ErrMax= 2.27D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 3.05D-03 BMatP= 2.76D-02 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-01 0.799D-01 0.950D+00 Coeff: -0.295D-01 0.799D-01 0.950D+00 Gap= 0.215 Goal= None Shift= 0.000 RMSDP=4.44D-04 MaxDP=5.68D-02 DE=-2.44D-01 OVMax= 1.11D-02 Cycle 4 Pass 1 IDiag 1: RMSU= 3.55D-04 CP: 9.95D-01 3.38D-01 9.38D-01 E= -553.274791798120 Delta-E= -0.001824490009 Rises=F Damp=F DIIS: error= 1.30D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.274791798120 IErMin= 4 ErrMin= 1.30D-03 ErrMax= 1.30D-03 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.07D-04 BMatP= 3.05D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.263D-01 0.301D-01 0.495D+00 0.501D+00 Coeff: -0.263D-01 0.301D-01 0.495D+00 0.501D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.64D-04 MaxDP=9.74D-03 DE=-1.82D-03 OVMax= 8.49D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 9.39D-05 CP: 9.97D-01 3.41D-01 9.63D-01 6.70D-01 E= -553.275309687920 Delta-E= -0.000517889799 Rises=F Damp=F DIIS: error= 5.32D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.275309687920 IErMin= 5 ErrMin= 5.32D-04 ErrMax= 5.32D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.16D-04 BMatP= 8.07D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-01 0.710D-02 0.175D+00 0.311D+00 0.518D+00 Coeff: -0.112D-01 0.710D-02 0.175D+00 0.311D+00 0.518D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.65D-05 MaxDP=1.70D-03 DE=-5.18D-04 OVMax= 2.93D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.89D-05 CP: 9.97D-01 3.40D-01 9.63D-01 7.07D-01 6.49D-01 E= -553.275394052021 Delta-E= -0.000084364102 Rises=F Damp=F DIIS: error= 1.40D-04 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.275394052021 IErMin= 6 ErrMin= 1.40D-04 ErrMax= 1.40D-04 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.20D-05 BMatP= 1.16D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-02 0.866D-03 0.530D-01 0.138D+00 0.307D+00 0.505D+00 Coeff: -0.373D-02 0.866D-03 0.530D-01 0.138D+00 0.307D+00 0.505D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.86D-05 MaxDP=1.71D-03 DE=-8.44D-05 OVMax= 6.40D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.23D-05 CP: 9.96D-01 3.40D-01 9.62D-01 7.23D-01 7.11D-01 CP: 7.54D-01 E= -553.275401899766 Delta-E= -0.000007847744 Rises=F Damp=F DIIS: error= 3.74D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.275401899766 IErMin= 7 ErrMin= 3.74D-05 ErrMax= 3.74D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 9.46D-07 BMatP= 1.20D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.861D-03-0.265D-03 0.930D-02 0.423D-01 0.109D+00 0.276D+00 Coeff-Com: 0.564D+00 Coeff: -0.861D-03-0.265D-03 0.930D-02 0.423D-01 0.109D+00 0.276D+00 Coeff: 0.564D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.46D-06 MaxDP=3.48D-04 DE=-7.85D-06 OVMax= 1.70D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.54D-06 CP: 9.96D-01 3.40D-01 9.62D-01 7.26D-01 7.01D-01 CP: 7.84D-01 6.15D-01 E= -553.275402517765 Delta-E= -0.000000617999 Rises=F Damp=F DIIS: error= 1.78D-05 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.275402517765 IErMin= 8 ErrMin= 1.78D-05 ErrMax= 1.78D-05 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.06D-07 BMatP= 9.46D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.245D-03-0.188D-03 0.107D-02 0.139D-01 0.391D-01 0.120D+00 Coeff-Com: 0.325D+00 0.501D+00 Coeff: -0.245D-03-0.188D-03 0.107D-02 0.139D-01 0.391D-01 0.120D+00 Coeff: 0.325D+00 0.501D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.57D-06 MaxDP=6.72D-05 DE=-6.18D-07 OVMax= 5.59D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 9.96D-01 3.40D-01 9.62D-01 7.28D-01 7.03D-01 CP: 7.83D-01 6.39D-01 8.27D-01 E= -553.275402589316 Delta-E= -0.000000071551 Rises=F Damp=F DIIS: error= 7.46D-06 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.275402589316 IErMin= 9 ErrMin= 7.46D-06 ErrMax= 7.46D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.08D-08 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.229D-04-0.736D-04-0.632D-03 0.233D-02 0.785D-02 0.318D-01 Coeff-Com: 0.111D+00 0.284D+00 0.564D+00 Coeff: -0.229D-04-0.736D-04-0.632D-03 0.233D-02 0.785D-02 0.318D-01 Coeff: 0.111D+00 0.284D+00 0.564D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=9.91D-07 MaxDP=1.58D-04 DE=-7.16D-08 OVMax= 2.05D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.35D-07 CP: 9.96D-01 3.40D-01 9.62D-01 7.26D-01 7.02D-01 CP: 7.80D-01 6.37D-01 7.99D-01 7.35D-01 E= -553.275402595405 Delta-E= -0.000000006090 Rises=F Damp=F DIIS: error= 2.64D-06 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -553.275402595405 IErMin=10 ErrMin= 2.64D-06 ErrMax= 2.64D-06 0.00D+00 EMaxC= 1.00D+00 BMatC= 2.36D-09 BMatP= 1.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.226D-04-0.157D-04-0.576D-03-0.687D-03-0.112D-02 0.124D-02 Coeff-Com: 0.175D-01 0.987D-01 0.364D+00 0.521D+00 Coeff: 0.226D-04-0.157D-04-0.576D-03-0.687D-03-0.112D-02 0.124D-02 Coeff: 0.175D-01 0.987D-01 0.364D+00 0.521D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.95D-07 MaxDP=6.67D-05 DE=-6.09D-09 OVMax= 9.14D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.51D-07 CP: 9.96D-01 3.40D-01 9.62D-01 7.27D-01 7.03D-01 CP: 7.84D-01 6.41D-01 8.16D-01 7.59D-01 7.05D-01 E= -553.275402597088 Delta-E= -0.000000001683 Rises=F Damp=F DIIS: error= 3.62D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -553.275402597088 IErMin=11 ErrMin= 3.62D-07 ErrMax= 3.62D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 8.53D-11 BMatP= 2.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-04-0.956D-06-0.207D-03-0.473D-03-0.105D-02-0.180D-02 Coeff-Com: -0.543D-03 0.254D-01 0.132D+00 0.239D+00 0.608D+00 Coeff: 0.110D-04-0.956D-06-0.207D-03-0.473D-03-0.105D-02-0.180D-02 Coeff: -0.543D-03 0.254D-01 0.132D+00 0.239D+00 0.608D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=7.87D-08 MaxDP=1.08D-05 DE=-1.68D-09 OVMax= 2.79D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.22D-08 CP: 9.96D-01 3.40D-01 9.62D-01 7.27D-01 7.03D-01 CP: 7.84D-01 6.41D-01 8.22D-01 7.63D-01 7.05D-01 CP: 8.46D-01 E= -553.275402597150 Delta-E= -0.000000000061 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -553.275402597150 IErMin=12 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.56D-11 BMatP= 8.53D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.309D-05 0.203D-05-0.231D-04-0.170D-03-0.441D-03-0.127D-02 Coeff-Com: -0.331D-02-0.171D-02 0.148D-01 0.453D-01 0.320D+00 0.627D+00 Coeff: 0.309D-05 0.203D-05-0.231D-04-0.170D-03-0.441D-03-0.127D-02 Coeff: -0.331D-02-0.171D-02 0.148D-01 0.453D-01 0.320D+00 0.627D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.14D-08 MaxDP=1.32D-06 DE=-6.14D-11 OVMax= 1.39D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.83D-08 CP: 9.96D-01 3.40D-01 9.62D-01 7.27D-01 7.03D-01 CP: 7.84D-01 6.40D-01 8.27D-01 7.71D-01 7.06D-01 CP: 9.12D-01 8.06D-01 E= -553.275402597160 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 4.04D-08 at cycle 13 NSaved= 13. NSaved=13 IEnMin=13 EnMin= -553.275402597160 IErMin=13 ErrMin= 4.04D-08 ErrMax= 4.04D-08 0.00D+00 EMaxC= 1.00D+00 BMatC= 1.11D-12 BMatP= 1.56D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.110D-06 0.858D-06 0.124D-04-0.188D-04-0.777D-04-0.340D-03 Coeff-Com: -0.129D-02-0.323D-02-0.784D-02-0.688D-02 0.522D-01 0.249D+00 Coeff-Com: 0.719D+00 Coeff: 0.110D-06 0.858D-06 0.124D-04-0.188D-04-0.777D-04-0.340D-03 Coeff: -0.129D-02-0.323D-02-0.784D-02-0.688D-02 0.522D-01 0.249D+00 Coeff: 0.719D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=9.29D-09 MaxDP=3.87D-07 DE=-1.02D-11 OVMax= 4.90D-07 SCF Done: E(RB3LYP) = -553.275402597 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0036 KE= 5.512707605280D+02 PE=-2.525332221810D+03 EE= 8.002366389758D+02 Leave Link 502 at Mon Aug 12 18:00:22 2024, MaxMem= 262144000 cpu: 238.8 elap: 239.8 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 18:00:26 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 18:00:26 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 18:01:13 2024, MaxMem= 262144000 cpu: 45.9 elap: 46.1 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.87634621D+00-7.41431531D-02-1.99605640D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.002003806 0.000551433 0.001517677 2 6 -0.000197166 0.000691817 -0.003414200 3 8 -0.000182907 -0.002506483 0.002976453 4 8 -0.003106488 0.004213509 0.000004632 5 6 0.002146404 -0.002781163 -0.001998108 6 6 -0.000525576 -0.000512421 0.000263753 7 6 0.001092286 -0.000040822 -0.000793968 8 6 -0.000490488 -0.000032002 -0.001677577 9 8 -0.002174198 -0.001014241 -0.000615759 10 7 -0.000012056 0.004347206 -0.006463952 11 1 0.000401563 0.000850844 0.001712714 12 1 0.000435019 0.000034616 0.000086717 13 1 -0.000055352 -0.000207205 -0.000120491 14 1 -0.000074031 0.000398788 0.000095172 15 1 0.000239439 0.000114170 0.000078927 16 1 -0.000045629 -0.000125033 0.000330122 17 1 -0.000724620 -0.000321462 0.000345101 18 1 0.000294648 0.000044030 0.000030188 19 1 0.001196118 -0.000767892 0.000530865 20 1 0.000892587 -0.001967689 0.007047404 21 1 -0.001799760 -0.000613647 -0.000513188 22 1 0.000686401 -0.000356352 0.000577517 ------------------------------------------------------------------- Cartesian Forces: Max 0.007047404 RMS 0.001812224 Leave Link 716 at Mon Aug 12 18:01:13 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007119816 RMS 0.001145079 Search for a local minimum. Step number 5 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11451D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 5 4 DE= 1.10D-03 DEPred=-4.78D-04 R=-2.31D+00 Trust test=-2.31D+00 RLast= 4.35D-01 DXMaxT set to 4.08D-01 ITU= -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00239 0.00336 0.01071 0.01206 Eigenvalues --- 0.01366 0.01625 0.02215 0.02474 0.04122 Eigenvalues --- 0.05594 0.05675 0.05856 0.07443 0.07875 Eigenvalues --- 0.07981 0.08384 0.08814 0.09623 0.10252 Eigenvalues --- 0.10663 0.10898 0.11480 0.11901 0.15211 Eigenvalues --- 0.15883 0.15888 0.15998 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16138 0.16476 0.19165 Eigenvalues --- 0.19731 0.22419 0.24892 0.28217 0.28502 Eigenvalues --- 0.32332 0.33519 0.34424 0.34631 0.34814 Eigenvalues --- 0.34988 0.35066 0.35155 0.35217 0.35340 Eigenvalues --- 0.35582 0.36489 0.37938 0.42051 0.42464 Eigenvalues --- 0.43445 0.44043 0.44082 0.44532 0.95621 RFO step: Lambda=-2.54454872D-04 EMin= 2.25380646D-03 Quartic linear search produced a step of -0.78787. Iteration 1 RMS(Cart)= 0.10140099 RMS(Int)= 0.01224627 Iteration 2 RMS(Cart)= 0.04230971 RMS(Int)= 0.00145593 Iteration 3 RMS(Cart)= 0.00207350 RMS(Int)= 0.00031684 Iteration 4 RMS(Cart)= 0.00000369 RMS(Int)= 0.00031683 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031683 ITry= 1 IFail=0 DXMaxC= 5.05D-01 DCOld= 1.00D+10 DXMaxT= 4.08D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68334 -0.00003 0.00106 -0.00208 -0.00104 2.68229 R2 2.67839 0.00169 -0.00292 0.00340 0.00051 2.67890 R3 2.68270 -0.00211 -0.00118 -0.00500 -0.00623 2.67648 R4 2.06463 0.00114 0.00143 0.00180 0.00323 2.06787 R5 2.05783 -0.00007 0.00020 -0.00004 0.00016 2.05799 R6 2.75698 -0.00152 -0.00590 -0.00190 -0.00780 2.74918 R7 2.74313 -0.00173 -0.00279 -0.00193 -0.00468 2.73845 R8 2.91260 0.00155 0.00855 -0.00337 0.00518 2.91779 R9 2.85840 0.00160 0.00672 -0.00047 0.00625 2.86464 R10 2.81822 -0.00044 0.00281 -0.00528 -0.00247 2.81575 R11 2.31195 -0.00072 0.00216 -0.00332 -0.00116 2.31080 R12 2.07251 -0.00020 0.00211 -0.00287 -0.00076 2.07175 R13 2.05582 0.00036 0.00137 -0.00082 0.00055 2.05637 R14 2.06228 -0.00007 0.00056 -0.00110 -0.00055 2.06173 R15 2.06114 -0.00016 0.00115 -0.00156 -0.00041 2.06073 R16 2.06115 0.00006 0.00157 -0.00215 -0.00058 2.06057 R17 2.06424 -0.00007 0.00160 -0.00223 -0.00062 2.06362 R18 3.04825 0.00073 -0.02044 0.01075 -0.00970 3.03855 R19 1.93563 -0.00072 -0.00273 0.00202 -0.00071 1.93492 R20 2.01620 0.00065 0.00653 -0.00333 0.00320 2.01940 R21 1.93078 -0.00107 -0.00107 0.00011 -0.00096 1.92982 R22 1.92995 0.00005 -0.00073 0.00050 -0.00023 1.92973 A1 1.85125 0.00082 0.00754 0.00219 0.00979 1.86104 A2 1.81917 -0.00072 -0.00431 0.00591 0.00154 1.82072 A3 1.92976 0.00026 0.00719 -0.00425 0.00298 1.93274 A4 1.91852 0.00081 -0.00062 0.00280 0.00220 1.92072 A5 1.92525 0.00054 0.01068 -0.00599 0.00469 1.92994 A6 1.88438 0.00006 -0.00614 0.00311 -0.00299 1.88139 A7 1.97947 -0.00092 -0.00686 -0.00087 -0.00775 1.97172 A8 1.72655 0.00110 0.00815 0.00178 0.00984 1.73639 A9 1.77980 0.00125 0.01093 0.00364 0.01468 1.79448 A10 1.83331 -0.00156 -0.00252 -0.00412 -0.00658 1.82673 A11 1.92428 0.00010 0.00498 -0.00242 0.00257 1.92686 A12 1.93015 0.00073 0.00091 0.00007 0.00094 1.93109 A13 1.84417 0.00115 0.00648 0.00154 0.00801 1.85218 A14 1.95955 -0.00004 0.00160 -0.00338 -0.00181 1.95774 A15 1.96623 -0.00043 -0.01056 0.00749 -0.00306 1.96317 A16 2.04963 0.00035 0.00027 -0.00170 -0.00144 2.04819 A17 2.09321 -0.00060 0.00503 -0.00541 -0.00038 2.09283 A18 2.13999 0.00025 -0.00545 0.00701 0.00155 2.14154 A19 1.89179 0.00033 0.00103 0.00194 0.00297 1.89476 A20 1.91393 0.00118 0.00557 -0.00003 0.00554 1.91947 A21 1.93681 -0.00068 -0.00032 -0.00404 -0.00436 1.93245 A22 1.90103 -0.00053 -0.00382 0.00151 -0.00231 1.89871 A23 1.87011 0.00003 -0.00151 0.00110 -0.00041 1.86970 A24 1.94854 -0.00034 -0.00119 -0.00028 -0.00146 1.94708 A25 1.89326 0.00020 -0.00335 0.00428 0.00093 1.89418 A26 1.92097 0.00003 0.00053 -0.00159 -0.00105 1.91992 A27 1.93759 -0.00024 0.00155 -0.00223 -0.00068 1.93691 A28 1.89784 -0.00017 0.00077 -0.00180 -0.00103 1.89682 A29 1.91048 -0.00009 -0.00052 -0.00044 -0.00096 1.90953 A30 1.90326 0.00026 0.00098 0.00177 0.00275 1.90601 A31 2.29378 -0.00323 0.00769 -0.01934 -0.01164 2.28213 A32 1.83887 0.00261 0.01133 -0.00356 0.00855 1.84742 A33 1.91777 -0.00019 -0.00203 0.00179 0.00049 1.91826 A34 1.91159 0.00051 0.00783 -0.00068 0.00798 1.91957 A35 1.93986 -0.00338 -0.00868 0.00155 -0.00755 1.93231 A36 1.93884 0.00110 0.00153 -0.00361 -0.00244 1.93640 A37 1.91552 -0.00050 -0.00919 0.00421 -0.00629 1.90923 A38 3.08887 0.00025 0.02610 -0.00710 0.01961 3.10848 A39 2.86247 0.00712 0.28900 0.01015 0.29882 3.16129 D1 0.49122 -0.00060 0.00634 -0.01880 -0.01248 0.47874 D2 -1.57751 -0.00096 -0.00737 -0.01299 -0.02037 -1.59788 D3 2.50696 -0.00055 -0.00325 -0.01084 -0.01413 2.49284 D4 0.02949 -0.00020 -0.02355 0.01650 -0.00703 0.02245 D5 2.00867 0.00036 -0.01509 0.01506 -0.00002 2.00865 D6 -2.08839 0.00040 -0.02444 0.02300 -0.00143 -2.08982 D7 -0.79868 0.00102 0.01309 0.01421 0.02726 -0.77143 D8 1.27312 0.00118 0.02442 0.00959 0.03396 1.30709 D9 -2.83827 0.00042 0.01860 0.00671 0.02533 -2.81295 D10 0.80324 0.00003 -0.02182 -0.00300 -0.02483 0.77841 D11 -0.51975 0.00078 0.02925 -0.00776 0.02149 -0.49825 D12 -2.55464 0.00087 0.02189 -0.00387 0.01804 -2.53660 D13 1.57877 0.00065 0.02964 -0.01213 0.01753 1.59630 D14 0.96225 0.00027 -0.02987 -0.00976 -0.03966 0.92259 D15 -2.20709 0.00028 -0.03532 -0.01354 -0.04886 -2.25596 D16 2.93448 -0.00091 -0.02706 -0.01486 -0.04193 2.89255 D17 -0.23486 -0.00090 -0.03252 -0.01864 -0.05114 -0.28600 D18 -1.20318 -0.00044 -0.02711 -0.01348 -0.04060 -1.24378 D19 1.91066 -0.00043 -0.03256 -0.01726 -0.04980 1.86086 D20 1.09660 -0.00054 0.03576 -0.02482 0.01095 1.10755 D21 -0.97784 -0.00047 0.03652 -0.02429 0.01225 -0.96558 D22 -3.08676 -0.00067 0.03392 -0.02399 0.00995 -3.07681 D23 -0.94481 0.00097 0.03731 -0.01759 0.01970 -0.92512 D24 -3.01925 0.00104 0.03807 -0.01705 0.02100 -2.99825 D25 1.15501 0.00084 0.03547 -0.01676 0.01869 1.17370 D26 -3.02439 -0.00018 0.03524 -0.02245 0.01279 -3.01161 D27 1.18435 -0.00011 0.03600 -0.02191 0.01409 1.19844 D28 -0.92457 -0.00031 0.03340 -0.02162 0.01179 -0.91279 D29 1.30093 -0.00015 0.00725 -0.00995 -0.00271 1.29822 D30 -2.90891 0.00008 0.00646 -0.00699 -0.00053 -2.90944 D31 -0.74811 0.00001 0.00865 -0.01014 -0.00151 -0.74961 D32 -1.81211 -0.00014 0.01264 -0.00584 0.00680 -1.80531 D33 0.26123 0.00008 0.01185 -0.00288 0.00899 0.27021 D34 2.42204 0.00001 0.01403 -0.00604 0.00801 2.43004 D35 0.09074 -0.00071 0.01268 -0.00897 0.00372 0.09445 D36 -3.08009 -0.00070 0.00707 -0.01311 -0.00605 -3.08614 D37 -0.00456 0.00014 -0.00681 -0.03347 -0.04036 -0.04492 D38 2.01276 0.00068 0.04497 -0.03038 0.01296 2.02572 D39 -2.17247 -0.00048 0.07701 -0.02495 0.05378 -2.11869 Item Value Threshold Converged? Maximum Force 0.007120 0.000450 NO RMS Force 0.001145 0.000300 NO Maximum Displacement 0.505158 0.001800 NO RMS Displacement 0.140124 0.001200 NO Predicted change in Energy=-2.087452D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 18:03:27 2024, MaxMem= 262144000 cpu: 132.9 elap: 133.4 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.073162 1.195628 0.631293 2 6 0 0.034997 1.991902 1.022005 3 8 0 0.910425 1.943812 -0.090336 4 8 0 0.837293 0.522460 -0.391779 5 6 0 -0.582587 0.247307 -0.301259 6 6 0 -0.706798 -1.182203 0.268905 7 6 0 -2.044388 -1.605165 0.771053 8 6 0 -1.281401 0.401083 -1.637663 9 8 0 0.261493 -1.928934 0.258872 10 7 0 2.792752 -1.447278 -0.463749 11 1 0 0.518442 1.573947 1.910273 12 1 0 -0.277309 3.026655 1.155277 13 1 0 -1.043352 1.385488 -2.041949 14 1 0 -2.361286 0.330149 -1.504241 15 1 0 -0.954931 -0.368426 -2.340356 16 1 0 -2.695748 -1.796676 -0.089746 17 1 0 -1.951204 -2.521361 1.350744 18 1 0 -2.507938 -0.807578 1.353553 19 1 0 2.787200 -0.476013 -0.787809 20 1 0 1.788495 -1.662133 -0.168364 21 1 0 3.430954 -1.546279 0.327312 22 1 0 3.091211 -2.065657 -1.219603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.419409 0.000000 3 O 2.239452 1.416330 0.000000 4 O 2.269288 2.191283 1.454804 0.000000 5 C 1.417615 2.275094 2.269736 1.449125 0.000000 6 C 2.433029 3.345499 3.537857 2.393031 1.544026 7 C 2.967702 4.162416 4.697675 3.766040 2.591982 8 C 2.413054 3.367112 3.094889 2.460859 1.515904 9 O 3.418024 4.000828 3.942235 2.600812 2.400466 10 N 4.809299 4.651950 3.896419 2.776485 3.780335 11 H 2.076563 1.094269 2.071928 2.550829 2.804124 12 H 2.064122 1.089041 2.033424 3.147493 3.152692 13 H 2.680141 3.304298 2.817404 2.646640 2.130202 14 H 2.639853 3.858175 3.912433 3.391971 2.148906 15 H 3.360200 4.225704 3.726740 2.793331 2.162332 16 H 3.479450 4.800654 5.195742 4.236980 2.947551 17 H 3.886461 4.941923 5.495762 4.480731 3.502535 18 H 2.567699 3.796516 4.619543 4.000720 2.749212 19 H 4.439665 4.115902 3.140749 2.226191 3.480717 20 H 4.122539 4.224181 3.712133 2.393146 3.047236 21 H 5.281810 4.953165 4.325301 3.394680 4.440784 22 H 5.603910 5.552390 4.701799 3.530410 4.437336 6 7 8 9 10 6 C 0.000000 7 C 1.490033 0.000000 8 C 2.544006 3.226313 0.000000 9 O 1.222822 2.384165 3.377328 0.000000 10 N 3.585233 4.994756 4.625283 2.676088 0.000000 11 H 3.433899 4.239419 4.147637 3.881149 4.465005 12 H 4.322569 4.972318 3.962618 5.064751 5.662384 13 H 3.470786 4.225998 1.090490 4.240494 5.023045 14 H 2.858074 3.003802 1.090406 3.884713 5.550314 15 H 2.744458 3.520981 1.092019 3.266628 4.327898 16 H 2.112376 1.096321 3.037528 2.980654 5.512313 17 H 2.124210 1.088182 4.233190 2.537555 5.191451 18 H 2.135630 1.091022 3.451468 3.182061 5.639958 19 H 3.717979 5.200893 4.247949 3.096081 1.023915 20 H 2.578375 3.946738 3.979945 1.607932 1.068620 21 H 4.154149 5.493610 5.464398 3.193211 1.021216 22 H 4.173849 5.527128 5.037790 3.195604 1.021169 11 12 13 14 15 11 H 0.000000 12 H 1.820329 0.000000 13 H 4.253795 3.674575 0.000000 14 H 4.636677 4.322862 1.771954 0.000000 15 H 4.900151 4.919878 1.781315 1.779025 0.000000 16 H 5.068746 5.537459 4.082607 2.576053 3.183645 17 H 4.814952 5.798328 5.253383 4.055887 4.387700 18 H 3.891089 4.440311 4.299301 3.079435 4.031086 19 H 4.077897 5.043360 4.439728 5.260236 4.052841 20 H 4.050429 5.291909 4.562639 4.793166 3.730631 21 H 4.552395 5.945457 5.850477 6.358114 5.266856 22 H 5.446281 6.551231 5.448053 5.962436 4.528570 16 17 18 19 20 16 H 0.000000 17 H 1.776098 0.000000 18 H 1.759744 1.801946 0.000000 19 H 5.682796 5.586532 5.721351 0.000000 20 H 4.486950 4.126900 4.637438 1.669733 0.000000 21 H 6.145984 5.564695 6.072009 1.674331 1.719532 22 H 5.902358 5.678055 6.289227 1.675064 1.721919 21 22 21 H 0.000000 22 H 1.666771 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.16D-01 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 8 0 -1.658538 -0.277145 -0.467253 2 6 0 -1.327019 -1.558794 -0.979300 3 8 0 -0.478643 -2.120851 0.005758 4 8 0 0.370486 -0.970765 0.275459 5 6 0 -0.581848 0.117724 0.366084 6 6 0 0.126778 1.357416 -0.221307 7 6 0 -0.720651 2.537140 -0.553444 8 6 0 -1.060255 0.342430 1.786858 9 8 0 1.341738 1.356768 -0.359742 10 7 0 3.112900 -0.610197 0.034567 11 1 0 -0.800999 -1.470133 -1.934741 12 1 0 -2.220455 -2.178361 -1.041904 13 1 0 -1.427624 -0.604933 2.182727 14 1 0 -1.877022 1.064787 1.795558 15 1 0 -0.249089 0.709718 2.419008 16 1 0 -1.008282 3.034230 0.380414 17 1 0 -0.157382 3.239127 -1.165068 18 1 0 -1.641578 2.224051 -1.047608 19 1 0 2.553461 -1.393880 0.382807 20 1 0 2.423693 0.189482 -0.131130 21 1 0 3.576468 -0.873796 -0.836353 22 1 0 3.816130 -0.348464 0.727205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3605304 1.2533210 0.8365109 Leave Link 202 at Mon Aug 12 18:03:28 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 621.2314333473 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307892493 Hartrees. Nuclear repulsion after empirical dispersion term = 621.2006440980 Hartrees. Leave Link 301 at Mon Aug 12 18:03:28 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.36D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 18:03:40 2024, MaxMem= 262144000 cpu: 11.5 elap: 11.5 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 18:03:41 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Lowest energy guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999710 -0.001845 -0.000415 -0.023994 Ang= -2.76 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999151 -0.003518 -0.028127 0.029888 Ang= -4.72 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.12D-01 Max alpha theta= 4.558 degrees. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Aug 12 18:03:52 2024, MaxMem= 262144000 cpu: 10.6 elap: 10.6 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 950000000 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. E= -553.274938831024 DIIS: error= 1.98D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.274938831024 IErMin= 1 ErrMin= 1.98D-03 ErrMax= 1.98D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-03 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.80D-01 WtEn= 1.98D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 13.270 Goal= None Shift= 0.000 GapD= 13.270 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.24D-04 MaxDP=3.99D-02 OVMax= 9.73D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.07D-04 CP: 1.01D+00 E= -553.276650445784 Delta-E= -0.001711614760 Rises=F Damp=F DIIS: error= 4.42D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276650445784 IErMin= 2 ErrMin= 4.42D-04 ErrMax= 4.42D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.15D-05 BMatP= 1.23D-03 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.42D-03 Coeff-Com: 0.108D-02 0.999D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.108D-02 0.999D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.35D-04 MaxDP=1.85D-02 DE=-1.71D-03 OVMax= 3.02D-03 Cycle 3 Pass 1 IDiag 1: RMSU= 1.17D-04 CP: 1.00D+00 9.82D-01 E= -553.276564961842 Delta-E= 0.000085483941 Rises=F Damp=F DIIS: error= 9.03D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -553.276650445784 IErMin= 2 ErrMin= 4.42D-04 ErrMax= 9.03D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-04 BMatP= 5.15D-05 IDIUse=3 WtCom= 2.50D-01 WtEn= 7.50D-01 Coeff-Com: -0.374D-01 0.689D+00 0.348D+00 Coeff-En: 0.000D+00 0.719D+00 0.281D+00 Coeff: -0.934D-02 0.711D+00 0.298D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=7.82D-05 MaxDP=1.09D-02 DE= 8.55D-05 OVMax= 1.89D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.55D-05 CP: 1.01D+00 1.01D+00 4.95D-01 E= -553.276696155913 Delta-E= -0.000131194071 Rises=F Damp=F DIIS: error= 6.98D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276696155913 IErMin= 4 ErrMin= 6.98D-05 ErrMax= 6.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-06 BMatP= 5.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.245D+00 0.704D-01 0.702D+00 Coeff: -0.166D-01 0.245D+00 0.704D-01 0.702D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.19D-05 MaxDP=5.92D-04 DE=-1.31D-04 OVMax= 2.72D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 7.44D-06 CP: 1.01D+00 1.02D+00 4.47D-01 8.47D-01 E= -553.276697598547 Delta-E= -0.000001442634 Rises=F Damp=F DIIS: error= 3.19D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276697598547 IErMin= 5 ErrMin= 3.19D-05 ErrMax= 3.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-07 BMatP= 2.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-02 0.425D-01-0.970D-02 0.407D+00 0.565D+00 Coeff: -0.409D-02 0.425D-01-0.970D-02 0.407D+00 0.565D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.96D-06 MaxDP=3.41D-04 DE=-1.44D-06 OVMax= 1.08D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.01D-06 CP: 1.01D+00 1.01D+00 4.43D-01 9.03D-01 7.41D-01 E= -553.276697932150 Delta-E= -0.000000333602 Rises=F Damp=F DIIS: error= 8.38D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276697932150 IErMin= 6 ErrMin= 8.38D-06 ErrMax= 8.38D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-08 BMatP= 4.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.647D-03-0.431D-03-0.112D-01 0.151D+00 0.289D+00 0.572D+00 Coeff: -0.647D-03-0.431D-03-0.112D-01 0.151D+00 0.289D+00 0.572D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=4.59D-05 DE=-3.34D-07 OVMax= 3.27D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 7.12D-07 CP: 1.01D+00 1.01D+00 4.45D-01 9.20D-01 8.00D-01 CP: 7.59D-01 E= -553.276697954081 Delta-E= -0.000000021931 Rises=F Damp=F DIIS: error= 2.76D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276697954081 IErMin= 7 ErrMin= 2.76D-06 ErrMax= 2.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.59D-09 BMatP= 3.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.716D-04-0.486D-02-0.476D-02 0.370D-01 0.945D-01 0.320D+00 Coeff-Com: 0.558D+00 Coeff: 0.716D-04-0.486D-02-0.476D-02 0.370D-01 0.945D-01 0.320D+00 Coeff: 0.558D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.36D-07 MaxDP=9.63D-06 DE=-2.19D-08 OVMax= 9.73D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.72D-07 CP: 1.01D+00 1.01D+00 4.46D-01 9.25D-01 7.84D-01 CP: 7.66D-01 7.85D-01 E= -553.276697957477 Delta-E= -0.000000003397 Rises=F Damp=F DIIS: error= 5.91D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.276697957477 IErMin= 8 ErrMin= 5.91D-07 ErrMax= 5.91D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-10 BMatP= 4.59D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.752D-04-0.227D-02-0.139D-02 0.668D-02 0.237D-01 0.103D+00 Coeff-Com: 0.237D+00 0.633D+00 Coeff: 0.752D-04-0.227D-02-0.139D-02 0.668D-02 0.237D-01 0.103D+00 Coeff: 0.237D+00 0.633D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=1.19D-05 DE=-3.40D-09 OVMax= 3.70D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.73D-08 CP: 1.01D+00 1.01D+00 4.46D-01 9.24D-01 7.88D-01 CP: 7.68D-01 7.57D-01 8.51D-01 E= -553.276697957541 Delta-E= -0.000000000064 Rises=F Damp=F DIIS: error= 3.93D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.276697957541 IErMin= 9 ErrMin= 3.93D-07 ErrMax= 3.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.44D-11 BMatP= 1.52D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.379D-04-0.807D-03-0.242D-03-0.613D-03 0.288D-02 0.246D-01 Coeff-Com: 0.821D-01 0.425D+00 0.467D+00 Coeff: 0.379D-04-0.807D-03-0.242D-03-0.613D-03 0.288D-02 0.246D-01 Coeff: 0.821D-01 0.425D+00 0.467D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.92D-08 MaxDP=1.32D-06 DE=-6.37D-11 OVMax= 2.14D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.20D-08 CP: 1.01D+00 1.01D+00 4.46D-01 9.24D-01 7.89D-01 CP: 7.72D-01 7.66D-01 8.75D-01 8.58D-01 E= -553.276697957591 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 7.77D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -553.276697957591 IErMin=10 ErrMin= 7.77D-08 ErrMax= 7.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.81D-12 BMatP= 6.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.901D-05-0.604D-04 0.109D-03-0.149D-02-0.238D-02-0.328D-02 Coeff-Com: 0.779D-02 0.136D+00 0.261D+00 0.602D+00 Coeff: 0.901D-05-0.604D-04 0.109D-03-0.149D-02-0.238D-02-0.328D-02 Coeff: 0.779D-02 0.136D+00 0.261D+00 0.602D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.61D-08 MaxDP=1.78D-06 DE=-5.00D-11 OVMax= 4.45D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 8.19D-09 CP: 1.01D+00 1.01D+00 4.46D-01 9.24D-01 7.89D-01 CP: 7.72D-01 7.76D-01 9.04D-01 8.50D-01 7.20D-01 E= -553.276697957597 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 2.85D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -553.276697957597 IErMin=11 ErrMin= 2.85D-08 ErrMax= 2.85D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.77D-13 BMatP= 4.81D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-05 0.107D-03 0.116D-03-0.856D-03-0.204D-02-0.615D-02 Coeff-Com: -0.814D-02 0.149D-01 0.830D-01 0.316D+00 0.603D+00 Coeff: -0.127D-05 0.107D-03 0.116D-03-0.856D-03-0.204D-02-0.615D-02 Coeff: -0.814D-02 0.149D-01 0.830D-01 0.316D+00 0.603D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.06D-09 MaxDP=1.74D-07 DE=-6.14D-12 OVMax= 2.74D-07 SCF Done: E(RB3LYP) = -553.276697958 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0036 KE= 5.512807590371D+02 PE=-2.526570022784D+03 EE= 8.008119216914D+02 Leave Link 502 at Mon Aug 12 18:07:16 2024, MaxMem= 262144000 cpu: 203.1 elap: 203.9 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 18:07:20 2024, MaxMem= 262144000 cpu: 4.0 elap: 4.0 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 18:07:21 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 18:08:07 2024, MaxMem= 262144000 cpu: 45.6 elap: 45.8 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.74324615D+00-2.27460405D-01-4.91150625D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000113136 0.000320196 0.000871739 2 6 0.000351545 -0.000489741 -0.000269259 3 8 -0.000643266 -0.000808671 -0.000091864 4 8 -0.000556073 0.001363180 -0.000052285 5 6 0.000535987 0.000461230 -0.000567468 6 6 0.000070736 0.000098232 -0.000821967 7 6 0.000356136 -0.000023569 -0.000077291 8 6 0.000009349 -0.000056127 -0.000109656 9 8 -0.000449938 -0.001016880 0.000914347 10 7 0.000096764 0.000141774 -0.001095623 11 1 -0.000228254 0.000400906 0.000479012 12 1 0.000101738 0.000080905 -0.000130390 13 1 0.000057773 0.000072179 0.000089039 14 1 -0.000234000 0.000040240 -0.000097675 15 1 0.000042251 -0.000176795 -0.000071191 16 1 -0.000136225 0.000043615 -0.000041793 17 1 -0.000187953 -0.000148632 0.000105474 18 1 -0.000019053 0.000050352 0.000136956 19 1 0.000199968 -0.000197732 0.000551525 20 1 0.000632379 0.000039840 0.000035247 21 1 -0.000238657 0.000082724 -0.000105531 22 1 0.000125659 -0.000277226 0.000348655 ------------------------------------------------------------------- Cartesian Forces: Max 0.001363180 RMS 0.000413871 Leave Link 716 at Mon Aug 12 18:08:07 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.002775051 RMS 0.000504927 Search for a local minimum. Step number 6 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .50493D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 5 4 6 DE= -1.93D-04 DEPred=-2.09D-04 R= 9.23D-01 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 6.8649D-01 4.6870D-01 Trust test= 9.23D-01 RLast= 1.56D-01 DXMaxT set to 4.69D-01 ITU= 1 -1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00239 0.00336 0.01003 0.01203 Eigenvalues --- 0.01308 0.01553 0.02234 0.02451 0.04077 Eigenvalues --- 0.05603 0.05646 0.05859 0.07427 0.07837 Eigenvalues --- 0.08065 0.08296 0.08830 0.09860 0.10270 Eigenvalues --- 0.10596 0.11012 0.11532 0.11907 0.15043 Eigenvalues --- 0.15675 0.15965 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16106 0.16317 0.16707 0.19154 Eigenvalues --- 0.19906 0.22722 0.24377 0.28313 0.28589 Eigenvalues --- 0.31873 0.33689 0.34442 0.34644 0.34811 Eigenvalues --- 0.34983 0.35077 0.35151 0.35216 0.35352 Eigenvalues --- 0.36490 0.37292 0.41768 0.41961 0.43178 Eigenvalues --- 0.43918 0.44045 0.44362 0.50077 0.97956 RFO step: Lambda=-7.98102438D-05 EMin= 2.21855330D-03 Quartic linear search produced a step of -0.09819. Iteration 1 RMS(Cart)= 0.01486713 RMS(Int)= 0.00009674 Iteration 2 RMS(Cart)= 0.00013782 RMS(Int)= 0.00000992 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000992 ITry= 1 IFail=0 DXMaxC= 5.83D-02 DCOld= 1.00D+10 DXMaxT= 4.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68229 -0.00027 0.00024 -0.00102 -0.00079 2.68151 R2 2.67890 0.00077 -0.00041 0.00272 0.00230 2.68121 R3 2.67648 -0.00021 0.00046 -0.00183 -0.00136 2.67511 R4 2.06787 0.00013 -0.00014 0.00074 0.00060 2.06847 R5 2.05799 0.00003 0.00001 0.00005 0.00006 2.05805 R6 2.74918 -0.00073 0.00003 -0.00206 -0.00203 2.74715 R7 2.73845 -0.00056 0.00011 -0.00176 -0.00165 2.73680 R8 2.91779 0.00106 0.00056 0.00045 0.00101 2.91879 R9 2.86464 0.00021 0.00022 0.00003 0.00026 2.86490 R10 2.81575 0.00005 0.00059 -0.00159 -0.00100 2.81475 R11 2.31080 0.00103 0.00038 -0.00039 -0.00001 2.31079 R12 2.07175 0.00011 0.00034 -0.00073 -0.00039 2.07136 R13 2.05637 0.00016 0.00012 0.00007 0.00019 2.05655 R14 2.06173 0.00012 0.00012 -0.00007 0.00005 2.06179 R15 2.06073 0.00004 0.00018 -0.00044 -0.00026 2.06047 R16 2.06057 0.00022 0.00025 -0.00020 0.00006 2.06063 R17 2.06362 0.00018 0.00026 -0.00032 -0.00006 2.06355 R18 3.03855 0.00081 -0.00160 0.00974 0.00814 3.04670 R19 1.93492 -0.00036 -0.00027 0.00007 -0.00020 1.93472 R20 2.01940 0.00020 0.00050 -0.00083 -0.00033 2.01907 R21 1.92982 -0.00024 -0.00004 -0.00036 -0.00040 1.92942 R22 1.92973 -0.00005 -0.00007 0.00008 0.00001 1.92974 A1 1.86104 0.00007 -0.00002 0.00023 0.00019 1.86123 A2 1.82072 -0.00044 -0.00069 0.00133 0.00064 1.82136 A3 1.93274 0.00025 0.00060 -0.00032 0.00028 1.93302 A4 1.92072 0.00003 -0.00029 0.00009 -0.00020 1.92052 A5 1.92994 0.00056 0.00087 0.00162 0.00250 1.93244 A6 1.88139 -0.00015 -0.00047 -0.00075 -0.00122 1.88017 A7 1.97172 -0.00026 -0.00009 -0.00172 -0.00182 1.96990 A8 1.73639 0.00046 0.00005 0.00196 0.00201 1.73840 A9 1.79448 0.00003 -0.00008 -0.00123 -0.00132 1.79316 A10 1.82673 -0.00024 0.00033 -0.00096 -0.00063 1.82609 A11 1.92686 -0.00015 0.00037 -0.00223 -0.00186 1.92500 A12 1.93109 0.00031 0.00002 0.00042 0.00044 1.93153 A13 1.85218 0.00082 0.00002 0.00310 0.00312 1.85530 A14 1.95774 -0.00030 0.00038 -0.00178 -0.00140 1.95633 A15 1.96317 -0.00042 -0.00102 0.00132 0.00030 1.96347 A16 2.04819 -0.00142 0.00018 -0.00338 -0.00321 2.04498 A17 2.09283 0.00278 0.00066 0.00382 0.00447 2.09730 A18 2.14154 -0.00135 -0.00083 -0.00016 -0.00100 2.14054 A19 1.89476 0.00006 -0.00016 0.00065 0.00049 1.89525 A20 1.91947 0.00029 0.00015 0.00132 0.00147 1.92094 A21 1.93245 -0.00008 0.00039 -0.00160 -0.00121 1.93124 A22 1.89871 -0.00011 -0.00025 0.00045 0.00020 1.89892 A23 1.86970 -0.00004 -0.00015 -0.00005 -0.00020 1.86951 A24 1.94708 -0.00013 -0.00000 -0.00074 -0.00075 1.94634 A25 1.89418 -0.00020 -0.00051 0.00004 -0.00047 1.89372 A26 1.91992 0.00023 0.00017 0.00098 0.00115 1.92107 A27 1.93691 -0.00006 0.00026 -0.00104 -0.00078 1.93612 A28 1.89682 -0.00002 0.00020 -0.00068 -0.00049 1.89633 A29 1.90953 0.00011 0.00003 0.00024 0.00027 1.90980 A30 1.90601 -0.00006 -0.00015 0.00045 0.00031 1.90632 A31 2.28213 0.00195 0.00210 -0.00219 -0.00009 2.28204 A32 1.84742 0.00022 0.00057 0.00279 0.00338 1.85080 A33 1.91826 -0.00033 -0.00030 -0.00179 -0.00207 1.91618 A34 1.91957 0.00039 0.00019 0.00278 0.00299 1.92256 A35 1.93231 -0.00036 -0.00034 -0.00272 -0.00308 1.92923 A36 1.93640 0.00013 0.00043 -0.00107 -0.00065 1.93575 A37 1.90923 -0.00004 -0.00053 0.00010 -0.00047 1.90876 A38 3.10848 0.00081 0.00133 0.00852 0.00987 3.11835 A39 3.16129 -0.00023 0.00668 -0.02199 -0.01533 3.14597 D1 0.47874 0.00003 0.00202 -0.01153 -0.00951 0.46923 D2 -1.59788 -0.00050 0.00108 -0.01405 -0.01296 -1.61084 D3 2.49284 -0.00036 0.00098 -0.01166 -0.01068 2.48216 D4 0.02245 -0.00017 -0.00224 0.01240 0.01016 0.03261 D5 2.00865 0.00059 -0.00188 0.01448 0.01261 2.02126 D6 -2.08982 0.00017 -0.00291 0.01487 0.01197 -2.07785 D7 -0.77143 -0.00018 -0.00104 0.00490 0.00386 -0.76757 D8 1.30709 0.00014 -0.00029 0.00610 0.00581 1.31290 D9 -2.81295 0.00007 -0.00017 0.00449 0.00433 -2.80862 D10 0.77841 0.00028 -0.00028 0.00270 0.00242 0.78083 D11 -0.49825 0.00009 0.00153 -0.00871 -0.00718 -0.50543 D12 -2.53660 0.00001 0.00096 -0.00712 -0.00616 -2.54276 D13 1.59630 0.00015 0.00197 -0.00976 -0.00779 1.58851 D14 0.92259 -0.00012 0.00017 -0.00426 -0.00409 0.91850 D15 -2.25596 -0.00008 0.00040 0.00404 0.00444 -2.25151 D16 2.89255 -0.00003 0.00074 -0.00480 -0.00406 2.88848 D17 -0.28600 0.00000 0.00097 0.00350 0.00447 -0.28153 D18 -1.24378 -0.00010 0.00061 -0.00409 -0.00349 -1.24727 D19 1.86086 -0.00006 0.00083 0.00420 0.00504 1.86590 D20 1.10755 0.00002 0.00338 -0.00702 -0.00364 1.10391 D21 -0.96558 0.00003 0.00335 -0.00679 -0.00345 -0.96903 D22 -3.07681 -0.00002 0.00325 -0.00733 -0.00409 -3.08090 D23 -0.92512 0.00030 0.00272 -0.00498 -0.00227 -0.92738 D24 -2.99825 0.00031 0.00268 -0.00475 -0.00207 -3.00032 D25 1.17370 0.00027 0.00258 -0.00529 -0.00271 1.17100 D26 -3.01161 -0.00026 0.00314 -0.00865 -0.00552 -3.01713 D27 1.19844 -0.00024 0.00310 -0.00842 -0.00532 1.19312 D28 -0.91279 -0.00029 0.00301 -0.00897 -0.00596 -0.91875 D29 1.29822 -0.00004 0.00117 -0.00385 -0.00269 1.29553 D30 -2.90944 0.00004 0.00086 -0.00214 -0.00129 -2.91074 D31 -0.74961 0.00002 0.00123 -0.00327 -0.00205 -0.75167 D32 -1.80531 -0.00017 0.00091 -0.01248 -0.01157 -1.81688 D33 0.27021 -0.00009 0.00059 -0.01077 -0.01017 0.26004 D34 2.43004 -0.00011 0.00096 -0.01190 -0.01093 2.41911 D35 0.09445 -0.00019 0.00122 -0.00990 -0.00870 0.08576 D36 -3.08614 -0.00014 0.00147 -0.00121 0.00027 -3.08587 D37 -0.04492 0.00032 0.00311 -0.01301 -0.00990 -0.05482 D38 2.02572 0.00008 0.00433 -0.01542 -0.01114 2.01458 D39 -2.11869 -0.00047 0.00432 -0.02516 -0.02080 -2.13949 Item Value Threshold Converged? Maximum Force 0.002775 0.000450 NO RMS Force 0.000505 0.000300 NO Maximum Displacement 0.058278 0.001800 NO RMS Displacement 0.014859 0.001200 NO Predicted change in Energy=-4.203885D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 18:09:47 2024, MaxMem= 262144000 cpu: 99.3 elap: 99.8 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.076767 1.190728 0.640193 2 6 0 0.025748 1.998823 1.020958 3 8 0 0.895908 1.953661 -0.094716 4 8 0 0.832333 0.532594 -0.394480 5 6 0 -0.584872 0.249467 -0.300633 6 6 0 -0.704274 -1.183674 0.262845 7 6 0 -2.039734 -1.606242 0.769407 8 6 0 -1.287641 0.408815 -1.634462 9 8 0 0.264128 -1.930258 0.253559 10 7 0 2.804059 -1.462401 -0.464068 11 1 0 0.515845 1.591851 1.911072 12 1 0 -0.295300 3.031536 1.149475 13 1 0 -1.057102 1.397982 -2.031033 14 1 0 -2.366925 0.329621 -1.500573 15 1 0 -0.956431 -0.352875 -2.343376 16 1 0 -2.696746 -1.790017 -0.088516 17 1 0 -1.947236 -2.526029 1.343682 18 1 0 -2.496972 -0.810429 1.359326 19 1 0 2.815465 -0.495559 -0.800621 20 1 0 1.794332 -1.663806 -0.178651 21 1 0 3.428607 -1.556566 0.338131 22 1 0 3.106734 -2.096497 -1.205083 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.418993 0.000000 3 O 2.239108 1.415608 0.000000 4 O 2.268998 2.191774 1.453730 0.000000 5 C 1.418833 2.275897 2.267022 1.448254 0.000000 6 C 2.432885 3.352008 3.539959 2.395583 1.544558 7 C 2.960920 4.162450 4.694424 3.765372 2.589453 8 C 2.414521 3.362198 3.086301 2.459099 1.516039 9 O 3.418778 4.010412 3.950351 2.609301 2.403983 10 N 4.829006 4.680212 3.930259 2.805806 3.800271 11 H 2.076644 1.094589 2.073292 2.556904 2.811621 12 H 2.063645 1.089075 2.031946 3.146437 3.150647 13 H 2.679326 3.293664 2.805771 2.645216 2.129876 14 H 2.643651 3.856065 3.906408 3.391149 2.149881 15 H 3.361380 4.220652 3.715877 2.789611 2.161867 16 H 3.469898 4.795646 5.188673 4.235863 2.943552 17 H 3.881610 4.946828 5.497279 4.483569 3.501883 18 H 2.557101 3.790845 4.611515 3.995475 2.744990 19 H 4.479842 4.162044 3.190874 2.270432 3.516723 20 H 4.130627 4.240495 3.728307 2.407529 3.055504 21 H 5.285571 4.968550 4.350127 3.412029 4.447223 22 H 5.631392 5.587430 4.745992 3.569607 4.466490 6 7 8 9 10 6 C 0.000000 7 C 1.489504 0.000000 8 C 2.544821 3.225630 0.000000 9 O 1.222816 2.383038 3.382880 0.000000 10 N 3.593674 5.000448 4.649009 2.680509 0.000000 11 H 3.450925 4.249963 4.150054 3.900764 4.495071 12 H 4.326820 4.969556 3.951419 5.072970 5.692540 13 H 3.471500 4.222960 1.090352 4.247611 5.054279 14 H 2.857291 3.001238 1.090436 3.886705 5.569987 15 H 2.747035 3.526173 1.091985 3.274444 4.347888 16 H 2.112120 1.096116 3.034862 2.983867 5.523335 17 H 2.124871 1.088281 4.232933 2.536423 5.193657 18 H 2.134326 1.091050 3.451348 3.178114 5.643648 19 H 3.740726 5.222218 4.283534 3.111106 1.023808 20 H 2.582340 3.949961 3.989198 1.612242 1.068446 21 H 4.150352 5.485547 5.476937 3.187589 1.021004 22 H 4.184716 5.533995 5.076563 3.199325 1.021173 11 12 13 14 15 11 H 0.000000 12 H 1.819527 0.000000 13 H 4.248757 3.655745 0.000000 14 H 4.641434 4.314479 1.771558 0.000000 15 H 4.904068 4.908293 1.781346 1.779216 0.000000 16 H 5.075049 5.526928 4.077394 2.568180 3.190371 17 H 4.831732 5.801132 5.251562 4.052242 4.393028 18 H 3.892613 4.433068 4.294745 3.081501 4.036413 19 H 4.122961 5.091181 4.482877 5.294149 4.077702 20 H 4.074404 5.308174 4.575646 4.799717 3.737816 21 H 4.568463 5.964599 5.870594 6.366060 5.279007 22 H 5.479693 6.588968 5.498283 5.994523 4.565659 16 17 18 19 20 16 H 0.000000 17 H 1.776139 0.000000 18 H 1.759474 1.801593 0.000000 19 H 5.706767 5.603942 5.743387 0.000000 20 H 4.493755 4.130406 4.637770 1.671634 0.000000 21 H 6.144630 5.554339 6.059046 1.672853 1.717387 22 H 5.917858 5.676559 6.295370 1.676732 1.721390 21 22 21 H 0.000000 22 H 1.666324 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.79D-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 8 0 -1.664146 -0.225871 -0.477465 2 6 0 -1.377463 -1.521775 -0.979447 3 8 0 -0.550348 -2.106251 0.009601 4 8 0 0.336091 -0.985657 0.277606 5 6 0 -0.580095 0.132572 0.364819 6 6 0 0.168497 1.352640 -0.215441 7 6 0 -0.646039 2.553518 -0.551661 8 6 0 -1.059775 0.367279 1.783690 9 8 0 1.382967 1.319425 -0.354137 10 7 0 3.115424 -0.689033 0.032920 11 1 0 -0.850934 -1.459082 -1.937028 12 1 0 -2.291974 -2.110360 -1.037072 13 1 0 -1.462228 -0.568665 2.172159 14 1 0 -1.851277 1.117284 1.791854 15 1 0 -0.239915 0.702802 2.422193 16 1 0 -0.930216 3.055185 0.380564 17 1 0 -0.061522 3.243498 -1.157156 18 1 0 -1.569742 2.263443 -1.054671 19 1 0 2.552312 -1.465777 0.390350 20 1 0 2.436440 0.121346 -0.121487 21 1 0 3.557306 -0.958720 -0.847114 22 1 0 3.836523 -0.436301 0.710369 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3634227 1.2430463 0.8326149 Leave Link 202 at Mon Aug 12 18:09:48 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.6701414846 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307198728 Hartrees. Nuclear repulsion after empirical dispersion term = 620.6394216118 Hartrees. Leave Link 301 at Mon Aug 12 18:09:49 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.37D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 18:10:00 2024, MaxMem= 262144000 cpu: 11.6 elap: 11.6 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 18:10:02 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999902 -0.000414 0.000574 0.014000 Ang= -1.61 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= -553.346046871747 Leave Link 401 at Mon Aug 12 18:10:19 2024, MaxMem= 262144000 cpu: 17.2 elap: 17.3 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.276401937407 DIIS: error= 6.32D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.276401937407 IErMin= 1 ErrMin= 6.32D-04 ErrMax= 6.32D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-04 BMatP= 2.30D-04 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.32D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.64D-04 MaxDP=2.40D-02 OVMax= 4.33D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.60D-04 CP: 9.97D-01 E= -553.276735293634 Delta-E= -0.000333356227 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276735293634 IErMin= 2 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.66D-06 BMatP= 2.30D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: -0.335D-01 0.103D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.334D-01 0.103D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.28D-05 MaxDP=7.78D-03 DE=-3.33D-04 OVMax= 8.68D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 4.19D-05 CP: 9.99D-01 9.47D-01 E= -553.276732446626 Delta-E= 0.000002847008 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -553.276735293634 IErMin= 2 ErrMin= 1.13D-04 ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 5.66D-06 IDIUse=3 WtCom= 4.15D-01 WtEn= 5.85D-01 Coeff-Com: -0.372D-01 0.639D+00 0.398D+00 Coeff-En: 0.000D+00 0.609D+00 0.391D+00 Coeff: -0.154D-01 0.622D+00 0.394D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.84D-05 MaxDP=4.12D-03 DE= 2.85D-06 OVMax= 5.32D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.82D-06 CP: 9.98D-01 9.83D-01 5.19D-01 E= -553.276740856369 Delta-E= -0.000008409743 Rises=F Damp=F DIIS: error= 4.72D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276740856369 IErMin= 4 ErrMin= 4.72D-05 ErrMax= 4.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-07 BMatP= 5.66D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-01 0.212D+00 0.210D+00 0.594D+00 Coeff: -0.154D-01 0.212D+00 0.210D+00 0.594D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.39D-06 MaxDP=2.30D-04 DE=-8.41D-06 OVMax= 1.46D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.39D-06 CP: 9.98D-01 9.83D-01 5.41D-01 6.91D-01 E= -553.276741149621 Delta-E= -0.000000293252 Rises=F Damp=F DIIS: error= 1.76D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276741149621 IErMin= 5 ErrMin= 1.76D-05 ErrMax= 1.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.30D-07 BMatP= 5.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.533D-02 0.609D-01 0.861D-01 0.379D+00 0.479D+00 Coeff: -0.533D-02 0.609D-01 0.861D-01 0.379D+00 0.479D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.09D-06 MaxDP=2.21D-04 DE=-2.93D-07 OVMax= 6.09D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 9.98D-01 9.85D-01 5.29D-01 7.53D-01 6.81D-01 E= -553.276741237042 Delta-E= -0.000000087421 Rises=F Damp=F DIIS: error= 3.42D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276741237042 IErMin= 6 ErrMin= 3.42D-06 ErrMax= 3.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-09 BMatP= 1.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.891D-03 0.504D-02 0.196D-01 0.122D+00 0.233D+00 0.622D+00 Coeff: -0.891D-03 0.504D-02 0.196D-01 0.122D+00 0.233D+00 0.622D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.92D-07 MaxDP=1.02D-04 DE=-8.74D-08 OVMax= 1.32D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 3.28D-07 CP: 9.98D-01 9.84D-01 5.34D-01 7.58D-01 7.52D-01 CP: 7.28D-01 E= -553.276741240371 Delta-E= -0.000000003329 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276741240371 IErMin= 7 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 5.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.149D-03-0.525D-02 0.677D-03 0.234D-01 0.771D-01 0.366D+00 Coeff-Com: 0.538D+00 Coeff: 0.149D-03-0.525D-02 0.677D-03 0.234D-01 0.771D-01 0.366D+00 Coeff: 0.538D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.74D-07 MaxDP=6.88D-06 DE=-3.33D-09 OVMax= 5.63D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.05D-07 CP: 9.98D-01 9.84D-01 5.35D-01 7.64D-01 7.39D-01 CP: 7.51D-01 7.05D-01 E= -553.276741241117 Delta-E= -0.000000000746 Rises=F Damp=F DIIS: error= 2.40D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.276741241117 IErMin= 8 ErrMin= 2.40D-07 ErrMax= 2.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.52D-11 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.117D-03-0.268D-02-0.786D-03 0.305D-02 0.191D-01 0.119D+00 Coeff-Com: 0.233D+00 0.629D+00 Coeff: 0.117D-03-0.268D-02-0.786D-03 0.305D-02 0.191D-01 0.119D+00 Coeff: 0.233D+00 0.629D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.39D-08 MaxDP=5.31D-06 DE=-7.46D-10 OVMax= 1.30D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.71D-08 CP: 9.98D-01 9.84D-01 5.35D-01 7.66D-01 7.40D-01 CP: 7.60D-01 6.93D-01 7.77D-01 E= -553.276741241145 Delta-E= -0.000000000028 Rises=F Damp=F DIIS: error= 9.16D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.276741241145 IErMin= 9 ErrMin= 9.16D-08 ErrMax= 9.16D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.69D-12 BMatP= 3.52D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.412D-04-0.750D-03-0.392D-03-0.815D-03 0.125D-02 0.182D-01 Coeff-Com: 0.551D-01 0.320D+00 0.607D+00 Coeff: 0.412D-04-0.750D-03-0.392D-03-0.815D-03 0.125D-02 0.182D-01 Coeff: 0.551D-01 0.320D+00 0.607D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=5.14D-07 DE=-2.82D-11 OVMax= 4.43D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 1.19D-08 CP: 9.98D-01 9.84D-01 5.35D-01 7.65D-01 7.41D-01 CP: 7.63D-01 6.99D-01 7.94D-01 9.62D-01 E= -553.276741241143 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 3.64D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -553.276741241145 IErMin=10 ErrMin= 3.64D-08 ErrMax= 3.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.23D-13 BMatP= 5.69D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.421D-05 0.132D-04-0.781D-04-0.868D-03-0.217D-02-0.797D-02 Coeff-Com: -0.670D-02 0.761D-01 0.323D+00 0.619D+00 Coeff: 0.421D-05 0.132D-04-0.781D-04-0.868D-03-0.217D-02-0.797D-02 Coeff: -0.670D-02 0.761D-01 0.323D+00 0.619D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.91D-09 MaxDP=3.52D-07 DE= 2.05D-12 OVMax= 2.63D-07 SCF Done: E(RB3LYP) = -553.276741241 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0036 KE= 5.512774479144D+02 PE=-2.525474529205D+03 EE= 8.002809184374D+02 Leave Link 502 at Mon Aug 12 18:13:23 2024, MaxMem= 262144000 cpu: 182.7 elap: 183.6 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 18:13:27 2024, MaxMem= 262144000 cpu: 4.0 elap: 4.0 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 18:13:28 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 18:14:14 2024, MaxMem= 262144000 cpu: 45.8 elap: 46.0 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.78360693D+00-3.02644683D-01-5.12311918D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000117760 -0.000399280 0.000515425 2 6 0.000334494 -0.000218234 0.000187247 3 8 -0.000157808 -0.000328682 -0.000288128 4 8 -0.000193405 0.000070476 0.000114769 5 6 0.000658024 0.000591102 -0.000738230 6 6 0.000161639 0.000519590 0.000248381 7 6 -0.000043526 -0.000295976 -0.000091146 8 6 -0.000117188 -0.000078811 0.000025063 9 8 0.000081046 -0.000431062 0.000130876 10 7 -0.000581063 0.000418317 -0.000932037 11 1 -0.000215145 0.000271746 0.000196007 12 1 0.000106518 0.000142516 -0.000107251 13 1 0.000109968 0.000111050 -0.000002622 14 1 -0.000199227 0.000011430 -0.000069664 15 1 0.000020667 -0.000183459 -0.000115848 16 1 -0.000277387 0.000029048 -0.000090499 17 1 -0.000078382 -0.000091765 0.000016328 18 1 -0.000056740 0.000061941 0.000099688 19 1 0.000172462 -0.000196676 0.000326052 20 1 0.000348007 -0.000020664 0.000316920 21 1 -0.000084336 0.000056778 0.000099842 22 1 0.000129140 -0.000039384 0.000158826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000932037 RMS 0.000280584 Leave Link 716 at Mon Aug 12 18:14:14 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001176740 RMS 0.000206727 Search for a local minimum. Step number 7 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .20673D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 5 4 6 7 DE= -4.33D-05 DEPred=-4.20D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.37D-02 DXNew= 7.8826D-01 1.6121D-01 Trust test= 1.03D+00 RLast= 5.37D-02 DXMaxT set to 4.69D-01 ITU= 1 1 -1 1 1 0 0 Eigenvalues --- 0.00196 0.00248 0.00347 0.00726 0.01218 Eigenvalues --- 0.01328 0.01612 0.02277 0.02408 0.04069 Eigenvalues --- 0.05599 0.05633 0.05862 0.07385 0.07793 Eigenvalues --- 0.08087 0.08439 0.08994 0.09826 0.10104 Eigenvalues --- 0.10392 0.11004 0.11526 0.11747 0.14773 Eigenvalues --- 0.15683 0.15963 0.15999 0.16000 0.16000 Eigenvalues --- 0.16063 0.16147 0.16481 0.16667 0.18653 Eigenvalues --- 0.20074 0.22581 0.24781 0.28446 0.28594 Eigenvalues --- 0.32638 0.34048 0.34621 0.34725 0.34967 Eigenvalues --- 0.35059 0.35080 0.35174 0.35261 0.35397 Eigenvalues --- 0.36486 0.36959 0.41598 0.42500 0.43653 Eigenvalues --- 0.43983 0.44077 0.44398 0.61082 0.98033 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 RFO step: Lambda=-5.07363185D-05. NNeg= 0 NGDIIS= 2 SimSw= 2.50D-03 Rises=F DC= -4.33D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.9782351401D-02 NUsed= 2 OKEnD=T EnDIS=F InvSVX: RCond= 7.01D-04 Info= 0 Equed=N FErr= 9.57D-15 BErr= 5.05D-17 DidBck=F Rises=F RFO-DIIS coefs: 2.15947 -1.15947 Iteration 1 RMS(Cart)= 0.02242569 RMS(Int)= 0.00015991 Iteration 2 RMS(Cart)= 0.00023239 RMS(Int)= 0.00001971 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001971 ITry= 1 IFail=0 DXMaxC= 6.69D-02 DCOld= 1.00D+10 DXMaxT= 4.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68151 0.00020 -0.00091 0.00070 -0.00022 2.68129 R2 2.68121 0.00022 0.00267 0.00037 0.00302 2.68423 R3 2.67511 0.00011 -0.00158 0.00062 -0.00094 2.67418 R4 2.06847 -0.00004 0.00070 -0.00034 0.00036 2.06884 R5 2.05805 0.00009 0.00007 0.00025 0.00032 2.05837 R6 2.74715 -0.00030 -0.00235 0.00042 -0.00192 2.74523 R7 2.73680 -0.00029 -0.00191 -0.00018 -0.00210 2.73470 R8 2.91879 0.00011 0.00117 -0.00075 0.00041 2.91921 R9 2.86490 0.00022 0.00030 -0.00016 0.00013 2.86503 R10 2.81475 0.00047 -0.00116 0.00096 -0.00020 2.81455 R11 2.31079 0.00018 -0.00001 -0.00029 -0.00031 2.31048 R12 2.07136 0.00023 -0.00045 0.00034 -0.00011 2.07125 R13 2.05655 0.00008 0.00022 -0.00009 0.00012 2.05668 R14 2.06179 0.00012 0.00006 0.00018 0.00024 2.06202 R15 2.06047 0.00013 -0.00030 0.00020 -0.00010 2.06037 R16 2.06063 0.00019 0.00007 0.00012 0.00019 2.06081 R17 2.06355 0.00021 -0.00007 0.00024 0.00017 2.06372 R18 3.04670 0.00003 0.00944 0.00152 0.01096 3.05766 R19 1.93472 -0.00029 -0.00023 -0.00010 -0.00034 1.93438 R20 2.01907 -0.00021 -0.00038 -0.00168 -0.00207 2.01700 R21 1.92942 0.00002 -0.00046 0.00038 -0.00008 1.92934 R22 1.92974 -0.00005 0.00001 0.00002 0.00003 1.92977 A1 1.86123 -0.00007 0.00022 -0.00012 -0.00002 1.86121 A2 1.82136 -0.00021 0.00074 0.00071 0.00141 1.82277 A3 1.93302 0.00008 0.00033 -0.00056 -0.00024 1.93278 A4 1.92052 0.00010 -0.00023 0.00060 0.00039 1.92091 A5 1.93244 0.00028 0.00289 0.00033 0.00324 1.93568 A6 1.88017 -0.00011 -0.00142 -0.00093 -0.00234 1.87783 A7 1.96990 -0.00015 -0.00211 -0.00010 -0.00221 1.96769 A8 1.73840 0.00015 0.00233 -0.00055 0.00176 1.74016 A9 1.79316 -0.00000 -0.00153 -0.00111 -0.00271 1.79045 A10 1.82609 0.00004 -0.00073 -0.00031 -0.00108 1.82501 A11 1.92500 -0.00012 -0.00215 -0.00163 -0.00376 1.92123 A12 1.93153 0.00015 0.00051 0.00139 0.00191 1.93344 A13 1.85530 -0.00005 0.00362 -0.00174 0.00188 1.85718 A14 1.95633 -0.00000 -0.00162 0.00059 -0.00102 1.95532 A15 1.96347 -0.00002 0.00035 0.00142 0.00176 1.96523 A16 2.04498 0.00036 -0.00373 0.00153 -0.00221 2.04277 A17 2.09730 -0.00058 0.00519 -0.00353 0.00164 2.09894 A18 2.14054 0.00022 -0.00116 0.00169 0.00051 2.14105 A19 1.89525 0.00020 0.00057 0.00141 0.00197 1.89722 A20 1.92094 0.00009 0.00170 -0.00065 0.00105 1.92198 A21 1.93124 -0.00003 -0.00140 -0.00028 -0.00168 1.92956 A22 1.89892 -0.00009 0.00023 0.00023 0.00047 1.89938 A23 1.86951 -0.00011 -0.00023 -0.00055 -0.00078 1.86873 A24 1.94634 -0.00005 -0.00087 -0.00009 -0.00095 1.94538 A25 1.89372 -0.00014 -0.00054 0.00017 -0.00037 1.89334 A26 1.92107 0.00017 0.00134 0.00045 0.00179 1.92286 A27 1.93612 -0.00001 -0.00091 -0.00028 -0.00119 1.93493 A28 1.89633 0.00000 -0.00056 0.00005 -0.00051 1.89582 A29 1.90980 0.00005 0.00031 -0.00002 0.00030 1.91010 A30 1.90632 -0.00007 0.00035 -0.00036 -0.00000 1.90631 A31 2.28204 -0.00118 -0.00011 -0.00734 -0.00745 2.27460 A32 1.85080 0.00024 0.00392 -0.00253 0.00140 1.85220 A33 1.91618 -0.00017 -0.00240 -0.00036 -0.00277 1.91342 A34 1.92256 0.00017 0.00347 0.00082 0.00431 1.92687 A35 1.92923 -0.00034 -0.00357 -0.00027 -0.00385 1.92538 A36 1.93575 0.00021 -0.00076 0.00198 0.00122 1.93697 A37 1.90876 -0.00010 -0.00055 0.00028 -0.00029 1.90846 A38 3.11835 -0.00041 0.01144 0.00006 0.01152 3.12987 A39 3.14597 0.00032 -0.01777 0.02199 0.00421 3.15017 D1 0.46923 -0.00012 -0.01102 -0.00590 -0.01692 0.45231 D2 -1.61084 -0.00037 -0.01503 -0.00643 -0.02144 -1.63229 D3 2.48216 -0.00031 -0.01238 -0.00633 -0.01871 2.46345 D4 0.03261 0.00009 0.01178 0.00800 0.01978 0.05240 D5 2.02126 0.00000 0.01462 0.00509 0.01971 2.04097 D6 -2.07785 -0.00001 0.01388 0.00674 0.02063 -2.05722 D7 -0.76757 -0.00004 0.00448 0.00140 0.00590 -0.76167 D8 1.31290 0.00008 0.00674 0.00132 0.00807 1.32097 D9 -2.80862 -0.00000 0.00501 0.00079 0.00582 -2.80280 D10 0.78083 0.00019 0.00281 0.00339 0.00618 0.78701 D11 -0.50543 -0.00014 -0.00832 -0.00710 -0.01541 -0.52083 D12 -2.54276 -0.00000 -0.00714 -0.00435 -0.01148 -2.55424 D13 1.58851 0.00006 -0.00903 -0.00530 -0.01432 1.57420 D14 0.91850 0.00016 -0.00474 0.03315 0.02843 0.94693 D15 -2.25151 0.00009 0.00515 0.02105 0.02622 -2.22529 D16 2.88848 0.00012 -0.00471 0.03111 0.02637 2.91485 D17 -0.28153 0.00005 0.00518 0.01900 0.02416 -0.25737 D18 -1.24727 0.00007 -0.00404 0.03153 0.02749 -1.21978 D19 1.86590 -0.00000 0.00584 0.01942 0.02528 1.89118 D20 1.10391 0.00011 -0.00422 0.00312 -0.00112 1.10279 D21 -0.96903 0.00009 -0.00400 0.00270 -0.00131 -0.97034 D22 -3.08090 0.00008 -0.00474 0.00304 -0.00172 -3.08262 D23 -0.92738 -0.00003 -0.00263 0.00225 -0.00036 -0.92774 D24 -3.00032 -0.00005 -0.00240 0.00183 -0.00056 -3.00088 D25 1.17100 -0.00007 -0.00314 0.00216 -0.00096 1.17004 D26 -3.01713 0.00005 -0.00640 0.00308 -0.00331 -3.02044 D27 1.19312 0.00003 -0.00617 0.00266 -0.00351 1.18961 D28 -0.91875 0.00001 -0.00691 0.00300 -0.00391 -0.92266 D29 1.29553 -0.00014 -0.00312 -0.01188 -0.01501 1.28051 D30 -2.91074 -0.00008 -0.00150 -0.01113 -0.01264 -2.92337 D31 -0.75167 -0.00010 -0.00238 -0.01189 -0.01428 -0.76595 D32 -1.81688 -0.00005 -0.01341 0.00064 -0.01277 -1.82965 D33 0.26004 0.00001 -0.01179 0.00139 -0.01039 0.24965 D34 2.41911 -0.00001 -0.01268 0.00063 -0.01204 2.40707 D35 0.08576 0.00006 -0.01009 0.00517 -0.00492 0.08083 D36 -3.08587 -0.00002 0.00032 -0.00763 -0.00730 -3.09317 D37 -0.05482 0.00023 -0.01147 -0.00337 -0.01487 -0.06969 D38 2.01458 -0.00009 -0.01292 -0.00240 -0.01534 1.99924 D39 -2.13949 -0.00010 -0.02412 0.00332 -0.02076 -2.16024 Item Value Threshold Converged? Maximum Force 0.001177 0.000450 NO RMS Force 0.000207 0.000300 YES Maximum Displacement 0.066872 0.001800 NO RMS Displacement 0.022397 0.001200 NO Predicted change in Energy=-2.556661D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 18:15:55 2024, MaxMem= 262144000 cpu: 100.0 elap: 100.4 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.059770 1.181399 0.659517 2 6 0 0.045871 1.998647 1.010058 3 8 0 0.896549 1.944825 -0.119540 4 8 0 0.829873 0.522752 -0.408742 5 6 0 -0.585816 0.244283 -0.296940 6 6 0 -0.705458 -1.190769 0.262209 7 6 0 -2.045972 -1.617274 0.751517 8 6 0 -1.305420 0.415803 -1.620322 9 8 0 0.264435 -1.935207 0.261348 10 7 0 2.808512 -1.454962 -0.451417 11 1 0 0.551232 1.606897 1.898702 12 1 0 -0.276667 3.032068 1.130330 13 1 0 -1.076318 1.407050 -2.012364 14 1 0 -2.383505 0.339485 -1.474814 15 1 0 -0.984962 -0.342047 -2.338372 16 1 0 -2.698065 -1.786851 -0.112981 17 1 0 -1.961286 -2.544636 1.314835 18 1 0 -2.504809 -0.827772 1.348859 19 1 0 2.818806 -0.495199 -0.807174 20 1 0 1.799833 -1.654005 -0.164732 21 1 0 3.427753 -1.527753 0.357041 22 1 0 3.118344 -2.106009 -1.174582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.418878 0.000000 3 O 2.239851 1.415113 0.000000 4 O 2.268423 2.192241 1.452713 0.000000 5 C 1.420432 2.277074 2.262900 1.447142 0.000000 6 C 2.431167 3.360975 3.541766 2.396575 1.544777 7 C 2.968776 4.185396 4.701672 3.767811 2.587801 8 C 2.417467 3.354144 3.072282 2.457405 1.516110 9 O 3.409588 4.010430 3.949594 2.609656 2.405159 10 N 4.811256 4.657844 3.914626 2.797890 3.799048 11 H 2.076525 1.094781 2.075269 2.564627 2.823197 12 H 2.063950 1.089245 2.029953 3.144811 3.147128 13 H 2.681443 3.277855 2.786429 2.643322 2.129624 14 H 2.648860 3.850879 3.895206 3.390559 2.151310 15 H 3.363603 4.213485 3.700416 2.786571 2.161145 16 H 3.477251 4.808368 5.181380 4.227066 2.936144 17 H 3.889152 4.976242 5.511797 4.491119 3.502542 18 H 2.569065 3.822224 4.627388 4.004145 2.745995 19 H 4.472753 4.148587 3.181450 2.269543 3.521168 20 H 4.110502 4.218813 3.710733 2.395545 3.051606 21 H 5.250606 4.929408 4.323531 3.397054 4.435825 22 H 5.623843 5.573236 4.739066 3.568473 4.473805 6 7 8 9 10 6 C 0.000000 7 C 1.489398 0.000000 8 C 2.546557 3.210521 0.000000 9 O 1.222653 2.383134 3.395935 0.000000 10 N 3.595420 5.003940 4.668034 2.685330 0.000000 11 H 3.476250 4.296135 4.153239 3.912759 4.471393 12 H 4.332418 4.989020 3.933098 5.071660 5.670422 13 H 3.472734 4.210203 1.090301 4.258881 5.071447 14 H 2.859155 2.983184 1.090534 3.898726 5.587882 15 H 2.749813 3.507045 1.092074 3.295102 4.380597 16 H 2.113425 1.096056 3.010519 2.989739 5.526942 17 H 2.125577 1.088346 4.220131 2.536744 5.201731 18 H 2.133129 1.091175 3.435266 3.174556 5.644975 19 H 3.748045 5.230166 4.301206 3.120926 1.023628 20 H 2.583282 3.953615 4.005676 1.618044 1.067352 21 H 4.148010 5.488651 5.485462 3.190887 1.020961 22 H 4.186108 5.533433 5.111547 3.199354 1.021189 11 12 13 14 15 11 H 0.000000 12 H 1.818495 0.000000 13 H 4.240908 3.627209 0.000000 14 H 4.647539 4.298318 1.771269 0.000000 15 H 4.910303 4.890627 1.781564 1.779366 0.000000 16 H 5.111000 5.534526 4.054470 2.544572 3.158251 17 H 4.887624 5.828517 5.241111 4.034670 4.376131 18 H 3.945798 4.462145 4.281686 3.057831 4.017654 19 H 4.108827 5.077153 4.499225 5.310977 4.103252 20 H 4.055890 5.286616 4.588687 4.815665 3.768425 21 H 4.525165 5.925594 5.874845 6.372832 5.305017 22 H 5.460844 6.575603 5.535220 6.028343 4.615527 16 17 18 19 20 16 H 0.000000 17 H 1.776440 0.000000 18 H 1.759022 1.801166 0.000000 19 H 5.708427 5.617152 5.753257 0.000000 20 H 4.500157 4.138641 4.637193 1.671488 0.000000 21 H 6.149284 5.567150 6.055491 1.671042 1.714150 22 H 5.921104 5.673820 6.294561 1.679114 1.721214 21 22 21 H 0.000000 22 H 1.666128 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.47D-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 8 0 -1.641081 -0.268457 -0.512010 2 6 0 -1.320234 -1.568471 -0.981305 3 8 0 -0.495545 -2.115208 0.030382 4 8 0 0.359470 -0.970813 0.294360 5 6 0 -0.586887 0.122262 0.356115 6 6 0 0.138906 1.360628 -0.214858 7 6 0 -0.700413 2.547209 -0.540242 8 6 0 -1.104458 0.347602 1.763216 9 8 0 1.353729 1.353600 -0.352833 10 7 0 3.124635 -0.625771 0.043375 11 1 0 -0.785343 -1.515315 -1.935041 12 1 0 -2.220974 -2.178392 -1.037143 13 1 0 -1.490823 -0.597812 2.144884 14 1 0 -1.915419 1.076648 1.753357 15 1 0 -0.307230 0.705402 2.418223 16 1 0 -1.007418 3.027865 0.395737 17 1 0 -0.127772 3.260495 -1.129991 18 1 0 -1.611467 2.241883 -1.057368 19 1 0 2.582750 -1.410201 0.415994 20 1 0 2.427351 0.166067 -0.117958 21 1 0 3.561354 -0.898635 -0.838205 22 1 0 3.848479 -0.345971 0.707144 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590398 1.2496623 0.8320632 Leave Link 202 at Mon Aug 12 18:15:56 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.7571045753 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307307994 Hartrees. Nuclear repulsion after empirical dispersion term = 620.7263737760 Hartrees. Leave Link 301 at Mon Aug 12 18:15:57 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.38D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 18:16:08 2024, MaxMem= 262144000 cpu: 11.8 elap: 11.8 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 18:16:10 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999920 0.001147 0.004113 -0.011919 Ang= 1.45 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= -553.346106706907 Leave Link 401 at Mon Aug 12 18:16:28 2024, MaxMem= 262144000 cpu: 17.4 elap: 17.4 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 950000000 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. E= -553.275798760452 DIIS: error= 1.18D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.275798760452 IErMin= 1 ErrMin= 1.18D-03 ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-04 BMatP= 6.30D-04 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.415 Goal= None Shift= 0.000 GapD= 0.415 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.39D-04 MaxDP=3.09D-02 OVMax= 6.61D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 4.37D-04 CP: 9.98D-01 E= -553.276757423861 Delta-E= -0.000958663409 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276757423861 IErMin= 2 ErrMin= 1.16D-04 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-05 BMatP= 6.30D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.16D-03 Coeff-Com: -0.489D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.488D-01 0.105D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.66D-05 MaxDP=2.32D-03 DE=-9.59D-04 OVMax= 9.64D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.59D-05 CP: 9.98D-01 1.01D+00 E= -553.276764502306 Delta-E= -0.000007078444 Rises=F Damp=F DIIS: error= 1.06D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -553.276764502306 IErMin= 3 ErrMin= 1.06D-04 ErrMax= 1.06D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-06 BMatP= 1.05D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.06D-03 Coeff-Com: -0.300D-01 0.489D+00 0.541D+00 Coeff-En: 0.000D+00 0.516D-01 0.948D+00 Coeff: -0.300D-01 0.488D+00 0.542D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.39D-05 MaxDP=6.58D-04 DE=-7.08D-06 OVMax= 5.37D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.12D-05 CP: 9.98D-01 1.01D+00 7.80D-01 E= -553.276768576722 Delta-E= -0.000004074416 Rises=F Damp=F DIIS: error= 7.27D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276768576722 IErMin= 4 ErrMin= 7.27D-05 ErrMax= 7.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-06 BMatP= 7.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.157D+00 0.351D+00 0.503D+00 Coeff: -0.107D-01 0.157D+00 0.351D+00 0.503D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.42D-06 MaxDP=4.36D-04 DE=-4.07D-06 OVMax= 3.21D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 4.96D-06 CP: 9.98D-01 1.02D+00 7.24D-01 5.96D-01 E= -553.276769861490 Delta-E= -0.000001284768 Rises=F Damp=F DIIS: error= 2.39D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276769861490 IErMin= 5 ErrMin= 2.39D-05 ErrMax= 2.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-07 BMatP= 1.95D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.356D-02 0.465D-01 0.159D+00 0.312D+00 0.486D+00 Coeff: -0.356D-02 0.465D-01 0.159D+00 0.312D+00 0.486D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=1.51D-04 DE=-1.28D-06 OVMax= 9.69D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 9.98D-01 1.02D+00 7.60D-01 6.09D-01 7.58D-01 E= -553.276770009822 Delta-E= -0.000000148332 Rises=F Damp=F DIIS: error= 3.94D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276770009822 IErMin= 6 ErrMin= 3.94D-06 ErrMax= 3.94D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.72D-09 BMatP= 1.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-03-0.266D-02 0.258D-01 0.807D-01 0.222D+00 0.674D+00 Coeff: -0.125D-03-0.266D-02 0.258D-01 0.807D-01 0.222D+00 0.674D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.37D-07 MaxDP=3.20D-05 DE=-1.48D-07 OVMax= 2.68D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 5.44D-07 CP: 9.98D-01 1.02D+00 7.63D-01 6.33D-01 7.64D-01 CP: 7.77D-01 E= -553.276770016837 Delta-E= -0.000000007015 Rises=F Damp=F DIIS: error= 1.60D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276770016837 IErMin= 7 ErrMin= 1.60D-06 ErrMax= 1.60D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-09 BMatP= 9.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.253D-03-0.617D-02-0.314D-03 0.156D-01 0.775D-01 0.373D+00 Coeff-Com: 0.540D+00 Coeff: 0.253D-03-0.617D-02-0.314D-03 0.156D-01 0.775D-01 0.373D+00 Coeff: 0.540D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.41D-07 MaxDP=8.67D-06 DE=-7.01D-09 OVMax= 9.78D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 9.98D-01 1.02D+00 7.64D-01 6.32D-01 7.72D-01 CP: 8.06D-01 7.42D-01 E= -553.276770018242 Delta-E= -0.000000001406 Rises=F Damp=F DIIS: error= 3.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.276770018242 IErMin= 8 ErrMin= 3.77D-07 ErrMax= 3.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.09D-11 BMatP= 1.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D-03-0.231D-02-0.288D-02-0.258D-02 0.837D-02 0.851D-01 Coeff-Com: 0.225D+00 0.689D+00 Coeff: 0.120D-03-0.231D-02-0.288D-02-0.258D-02 0.837D-02 0.851D-01 Coeff: 0.225D+00 0.689D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.51D-08 MaxDP=4.95D-06 DE=-1.41D-09 OVMax= 4.63D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 7.02D-08 CP: 9.98D-01 1.02D+00 7.64D-01 6.33D-01 7.78D-01 CP: 8.13D-01 7.45D-01 8.72D-01 E= -553.276770018321 Delta-E= -0.000000000079 Rises=F Damp=F DIIS: error= 1.97D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.276770018321 IErMin= 9 ErrMin= 1.97D-07 ErrMax= 1.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.13D-11 BMatP= 9.09D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-04-0.297D-03-0.145D-02-0.352D-02-0.668D-02-0.736D-02 Coeff-Com: 0.467D-01 0.370D+00 0.602D+00 Coeff: 0.268D-04-0.297D-03-0.145D-02-0.352D-02-0.668D-02-0.736D-02 Coeff: 0.467D-01 0.370D+00 0.602D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.30D-08 MaxDP=1.21D-06 DE=-7.87D-11 OVMax= 2.37D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 2.13D-08 CP: 9.98D-01 1.02D+00 7.64D-01 6.32D-01 7.79D-01 CP: 8.15D-01 7.63D-01 9.68D-01 8.49D-01 E= -553.276770018339 Delta-E= -0.000000000018 Rises=F Damp=F DIIS: error= 7.77D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -553.276770018339 IErMin=10 ErrMin= 7.77D-08 ErrMax= 7.77D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-12 BMatP= 2.13D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-05 0.247D-03-0.336D-03-0.148D-02-0.509D-02-0.182D-01 Coeff-Com: -0.121D-01 0.778D-01 0.320D+00 0.639D+00 Coeff: -0.558D-05 0.247D-03-0.336D-03-0.148D-02-0.509D-02-0.182D-01 Coeff: -0.121D-01 0.778D-01 0.320D+00 0.639D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.48D-08 MaxDP=1.00D-06 DE=-1.82D-11 OVMax= 6.59D-07 Cycle 11 Pass 1 IDiag 1: RMSU= 7.47D-09 CP: 9.98D-01 1.02D+00 7.64D-01 6.32D-01 7.79D-01 CP: 8.18D-01 7.80D-01 9.83D-01 8.65D-01 7.72D-01 E= -553.276770018340 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 9.26D-09 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -553.276770018340 IErMin=11 ErrMin= 9.26D-09 ErrMax= 9.26D-09 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-14 BMatP= 2.82D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-05 0.887D-04-0.242D-04-0.249D-03-0.110D-02-0.505D-02 Coeff-Com: -0.604D-02 0.274D-02 0.638D-01 0.186D+00 0.760D+00 Coeff: -0.298D-05 0.887D-04-0.242D-04-0.249D-03-0.110D-02-0.505D-02 Coeff: -0.604D-02 0.274D-02 0.638D-01 0.186D+00 0.760D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.36D-09 MaxDP=1.47D-07 DE=-9.09D-13 OVMax= 1.60D-07 SCF Done: E(RB3LYP) = -553.276770018 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0036 KE= 5.512787054970D+02 PE=-2.525645293416D+03 EE= 8.003634441245D+02 Leave Link 502 at Mon Aug 12 18:19:51 2024, MaxMem= 262144000 cpu: 202.4 elap: 203.3 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 18:19:55 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 18:19:56 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 18:20:42 2024, MaxMem= 262144000 cpu: 45.8 elap: 46.0 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.78684520D+00-2.61390044D-01-3.84692162D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000176486 -0.000970079 0.000029817 2 6 0.000083652 0.000277750 0.000673511 3 8 0.000343220 0.000184216 -0.000353407 4 8 -0.000485218 -0.000310697 0.000158603 5 6 0.000510410 0.000584297 -0.000407965 6 6 -0.000067846 0.000428115 -0.000295954 7 6 -0.000153025 -0.000351688 0.000181822 8 6 -0.000141815 -0.000041719 0.000114063 9 8 0.000446948 -0.000046146 0.000181685 10 7 -0.000224444 0.000438574 -0.000207855 11 1 -0.000147602 0.000085674 -0.000083032 12 1 0.000087467 0.000141661 -0.000057627 13 1 0.000143364 0.000086309 -0.000104789 14 1 -0.000055564 0.000016506 0.000030168 15 1 -0.000008772 -0.000121804 -0.000144911 16 1 -0.000142869 0.000046287 -0.000098310 17 1 -0.000003758 0.000008111 0.000029388 18 1 -0.000116131 0.000090468 0.000162361 19 1 0.000121529 -0.000303020 -0.000071929 20 1 -0.000156854 -0.000348838 0.000118428 21 1 0.000107716 -0.000065471 0.000120086 22 1 0.000036077 0.000171494 0.000025850 ------------------------------------------------------------------- Cartesian Forces: Max 0.000970079 RMS 0.000260695 Leave Link 716 at Mon Aug 12 18:20:42 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000523970 RMS 0.000150680 Search for a local minimum. Step number 8 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .15068D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 4 6 7 8 DE= -2.88D-05 DEPred=-2.56D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 9.85D-02 DXNew= 7.8826D-01 2.9561D-01 Trust test= 1.13D+00 RLast= 9.85D-02 DXMaxT set to 4.69D-01 ITU= 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00175 0.00301 0.00376 0.00483 0.01206 Eigenvalues --- 0.01393 0.01662 0.02244 0.02391 0.04022 Eigenvalues --- 0.05567 0.05605 0.05860 0.07351 0.07775 Eigenvalues --- 0.08018 0.08345 0.09200 0.09920 0.10222 Eigenvalues --- 0.10613 0.11294 0.11706 0.11773 0.14756 Eigenvalues --- 0.15795 0.15989 0.15999 0.16000 0.16074 Eigenvalues --- 0.16080 0.16160 0.16442 0.16920 0.19048 Eigenvalues --- 0.19990 0.22578 0.24743 0.28356 0.28524 Eigenvalues --- 0.32623 0.33929 0.34617 0.34706 0.34957 Eigenvalues --- 0.35073 0.35150 0.35217 0.35328 0.35407 Eigenvalues --- 0.36278 0.38880 0.41738 0.42515 0.43471 Eigenvalues --- 0.44036 0.44304 0.44519 0.53293 0.97840 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 RFO step: Lambda=-2.60464447D-05. NNeg= 0 NGDIIS= 3 SimSw= 2.50D-01 Rises=F DC= -2.88D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7035483121D-02 NUsed= 3 OKEnD=T EnDIS=F InvSVX: RCond= 2.96D-04 Info= 0 Equed=N FErr= 2.91D-14 BErr= 2.01D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.03825 0.63134 -0.66959 Iteration 1 RMS(Cart)= 0.00922965 RMS(Int)= 0.00006941 Iteration 2 RMS(Cart)= 0.00007960 RMS(Int)= 0.00001801 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001801 ITry= 1 IFail=0 DXMaxC= 4.48D-02 DCOld= 1.00D+10 DXMaxT= 4.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68129 0.00047 -0.00054 0.00149 0.00095 2.68224 R2 2.68423 -0.00022 0.00166 -0.00073 0.00091 2.68514 R3 2.67418 0.00042 -0.00095 0.00178 0.00085 2.67503 R4 2.06884 -0.00017 0.00042 -0.00085 -0.00043 2.06841 R5 2.05837 0.00010 0.00006 0.00022 0.00028 2.05865 R6 2.74523 0.00022 -0.00143 0.00194 0.00052 2.74575 R7 2.73470 -0.00036 -0.00118 0.00002 -0.00117 2.73353 R8 2.91921 0.00000 0.00069 -0.00067 0.00002 2.91922 R9 2.86503 0.00012 0.00018 -0.00035 -0.00018 2.86485 R10 2.81455 0.00052 -0.00068 0.00179 0.00112 2.81567 R11 2.31048 0.00036 -0.00002 0.00023 0.00021 2.31069 R12 2.07125 0.00016 -0.00026 0.00055 0.00029 2.07153 R13 2.05668 0.00001 0.00013 -0.00009 0.00004 2.05671 R14 2.06202 0.00020 0.00004 0.00048 0.00052 2.06255 R15 2.06037 0.00015 -0.00018 0.00044 0.00026 2.06063 R16 2.06081 0.00006 0.00005 0.00017 0.00022 2.06103 R17 2.06372 0.00018 -0.00004 0.00050 0.00046 2.06418 R18 3.05766 -0.00013 0.00587 -0.00105 0.00483 3.06249 R19 1.93438 -0.00026 -0.00015 -0.00034 -0.00049 1.93389 R20 2.01700 0.00012 -0.00030 -0.00068 -0.00098 2.01603 R21 1.92934 0.00017 -0.00027 0.00052 0.00025 1.92959 R22 1.92977 -0.00012 0.00001 -0.00017 -0.00016 1.92960 A1 1.86121 0.00011 0.00013 0.00024 0.00025 1.86146 A2 1.82277 -0.00022 0.00048 0.00009 0.00053 1.82330 A3 1.93278 -0.00006 0.00018 -0.00081 -0.00063 1.93215 A4 1.92091 0.00023 -0.00012 0.00098 0.00088 1.92179 A5 1.93568 0.00009 0.00179 -0.00072 0.00109 1.93676 A6 1.87783 -0.00004 -0.00091 -0.00042 -0.00133 1.87650 A7 1.96769 -0.00002 -0.00130 0.00083 -0.00047 1.96722 A8 1.74016 -0.00013 0.00141 -0.00106 0.00033 1.74049 A9 1.79045 0.00016 -0.00099 -0.00037 -0.00143 1.78902 A10 1.82501 0.00006 -0.00047 0.00014 -0.00036 1.82465 A11 1.92123 -0.00028 -0.00139 -0.00235 -0.00372 1.91751 A12 1.93344 0.00012 0.00037 0.00103 0.00140 1.93485 A13 1.85718 -0.00008 0.00216 -0.00189 0.00028 1.85746 A14 1.95532 0.00003 -0.00098 0.00141 0.00045 1.95577 A15 1.96523 0.00013 0.00027 0.00141 0.00167 1.96690 A16 2.04277 0.00026 -0.00224 0.00209 -0.00016 2.04261 A17 2.09894 -0.00019 0.00306 -0.00241 0.00064 2.09958 A18 2.14105 -0.00007 -0.00065 0.00029 -0.00037 2.14068 A19 1.89722 0.00005 0.00040 0.00050 0.00090 1.89812 A20 1.92198 -0.00001 0.00102 -0.00097 0.00005 1.92203 A21 1.92956 0.00007 -0.00087 0.00060 -0.00027 1.92929 A22 1.89938 0.00002 0.00015 0.00044 0.00059 1.89997 A23 1.86873 -0.00006 -0.00016 -0.00032 -0.00048 1.86825 A24 1.94538 -0.00007 -0.00054 -0.00020 -0.00074 1.94464 A25 1.89334 -0.00003 -0.00033 0.00011 -0.00022 1.89312 A26 1.92286 -0.00003 0.00084 -0.00011 0.00073 1.92359 A27 1.93493 0.00008 -0.00057 0.00041 -0.00016 1.93478 A28 1.89582 0.00005 -0.00034 0.00045 0.00010 1.89592 A29 1.91010 -0.00005 0.00019 -0.00040 -0.00020 1.90989 A30 1.90631 -0.00002 0.00020 -0.00046 -0.00025 1.90606 A31 2.27460 -0.00010 -0.00035 -0.00183 -0.00217 2.27242 A32 1.85220 0.00022 0.00232 -0.00125 0.00107 1.85327 A33 1.91342 0.00003 -0.00149 0.00083 -0.00066 1.91276 A34 1.92687 -0.00020 0.00217 -0.00150 0.00068 1.92755 A35 1.92538 -0.00003 -0.00221 0.00102 -0.00120 1.92418 A36 1.93697 0.00007 -0.00039 0.00114 0.00074 1.93771 A37 1.90846 -0.00009 -0.00033 -0.00025 -0.00061 1.90786 A38 3.12987 -0.00028 0.00705 -0.01658 -0.00952 3.12035 A39 3.15017 0.00014 -0.01010 0.01632 0.00621 3.15638 D1 0.45231 -0.00011 -0.00701 -0.00241 -0.00942 0.44290 D2 -1.63229 -0.00006 -0.00950 -0.00120 -0.01069 -1.64297 D3 2.46345 -0.00016 -0.00787 -0.00240 -0.01027 2.45318 D4 0.05240 0.00012 0.00756 0.00368 0.01125 0.06365 D5 2.04097 -0.00006 0.00920 0.00052 0.00973 2.05070 D6 -2.05722 -0.00001 0.00881 0.00137 0.01019 -2.04703 D7 -0.76167 0.00017 0.00281 0.00075 0.00357 -0.75810 D8 1.32097 0.00002 0.00420 -0.00052 0.00369 1.32466 D9 -2.80280 0.00003 0.00312 -0.00023 0.00291 -2.79990 D10 0.78701 0.00010 0.00186 0.00166 0.00350 0.79051 D11 -0.52083 -0.00018 -0.00539 -0.00356 -0.00894 -0.52978 D12 -2.55424 0.00015 -0.00456 -0.00015 -0.00469 -2.55894 D13 1.57420 0.00002 -0.00576 -0.00149 -0.00724 1.56696 D14 0.94693 -0.00001 -0.00165 -0.00089 -0.00253 0.94440 D15 -2.22529 0.00006 0.00398 -0.00209 0.00191 -2.22339 D16 2.91485 -0.00011 -0.00171 -0.00282 -0.00456 2.91030 D17 -0.25737 -0.00004 0.00391 -0.00402 -0.00012 -0.25749 D18 -1.21978 -0.00005 -0.00128 -0.00148 -0.00277 -1.22255 D19 1.89118 0.00002 0.00434 -0.00268 0.00167 1.89285 D20 1.10279 0.00018 -0.00248 0.00949 0.00699 1.10978 D21 -0.97034 0.00015 -0.00236 0.00894 0.00657 -0.96377 D22 -3.08262 0.00015 -0.00280 0.00932 0.00651 -3.07611 D23 -0.92774 0.00001 -0.00153 0.00778 0.00626 -0.92148 D24 -3.00088 -0.00002 -0.00141 0.00723 0.00584 -2.99504 D25 1.17004 -0.00002 -0.00185 0.00761 0.00577 1.17581 D26 -3.02044 -0.00001 -0.00382 0.00823 0.00441 -3.01603 D27 1.18961 -0.00003 -0.00370 0.00768 0.00398 1.19360 D28 -0.92266 -0.00004 -0.00414 0.00806 0.00392 -0.91874 D29 1.28051 -0.00001 -0.00238 -0.00313 -0.00552 1.27500 D30 -2.92337 0.00003 -0.00135 -0.00287 -0.00422 -2.92759 D31 -0.76595 -0.00001 -0.00192 -0.00339 -0.00531 -0.77126 D32 -1.82965 -0.00009 -0.00824 -0.00185 -0.01008 -1.83973 D33 0.24965 -0.00004 -0.00721 -0.00159 -0.00879 0.24086 D34 2.40707 -0.00008 -0.00778 -0.00211 -0.00988 2.39719 D35 0.08083 -0.00013 -0.00601 -0.00089 -0.00691 0.07392 D36 -3.09317 -0.00005 -0.00010 -0.00213 -0.00222 -3.09539 D37 -0.06969 -0.00008 -0.00720 -0.00494 -0.01214 -0.08183 D38 1.99924 0.00000 -0.00805 -0.00709 -0.01517 1.98408 D39 -2.16024 0.00004 -0.01472 0.00297 -0.01172 -2.17196 Item Value Threshold Converged? Maximum Force 0.000524 0.000450 NO RMS Force 0.000151 0.000300 YES Maximum Displacement 0.044838 0.001800 NO RMS Displacement 0.009237 0.001200 NO Predicted change in Energy=-1.119631D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 18:22:24 2024, MaxMem= 262144000 cpu: 100.7 elap: 101.1 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.058118 1.174180 0.664578 2 6 0 0.044280 1.998411 1.010997 3 8 0 0.896948 1.941282 -0.117502 4 8 0 0.832977 0.517771 -0.401573 5 6 0 -0.582743 0.240534 -0.295274 6 6 0 -0.706091 -1.194707 0.262609 7 6 0 -2.048193 -1.617956 0.752188 8 6 0 -1.298399 0.416635 -1.620087 9 8 0 0.262611 -1.940876 0.265270 10 7 0 2.804561 -1.451921 -0.456251 11 1 0 0.549082 1.614662 1.903165 12 1 0 -0.281531 3.031803 1.123775 13 1 0 -1.061973 1.406568 -2.011489 14 1 0 -2.377462 0.346894 -1.477687 15 1 0 -0.980737 -0.343184 -2.337668 16 1 0 -2.703542 -1.779686 -0.111544 17 1 0 -1.966650 -2.548315 1.311046 18 1 0 -2.502150 -0.829375 1.354957 19 1 0 2.801659 -0.497629 -0.825847 20 1 0 1.799972 -1.660716 -0.164113 21 1 0 3.425823 -1.504026 0.352421 22 1 0 3.122835 -2.109623 -1.169539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.419381 0.000000 3 O 2.241066 1.415562 0.000000 4 O 2.267993 2.193100 1.452987 0.000000 5 C 1.420913 2.278077 2.261334 1.446521 0.000000 6 C 2.428401 3.364393 3.542406 2.396341 1.544787 7 C 2.963773 4.186112 4.700892 3.767444 2.588186 8 C 2.418947 3.350731 3.066244 2.457187 1.516016 9 O 3.406956 4.015191 3.952220 2.610544 2.405698 10 N 4.803432 4.655830 3.907373 2.787440 3.790006 11 H 2.076346 1.094555 2.076243 2.568187 2.828850 12 H 2.065118 1.089390 2.029487 3.144705 3.145729 13 H 2.686142 3.272537 2.776774 2.640573 2.129481 14 H 2.648466 3.845243 3.887665 3.390301 2.151843 15 H 3.364798 4.212752 3.697786 2.789134 2.161134 16 H 3.469165 4.804647 5.177756 4.227220 2.934762 17 H 3.885913 4.980621 5.513386 4.491309 3.503304 18 H 2.564388 3.820862 4.625856 4.002908 2.748106 19 H 4.462532 4.148174 3.174581 2.255384 3.504365 20 H 4.109994 4.225228 3.713760 2.395261 3.051113 21 H 5.232204 4.912801 4.299556 3.373280 4.419457 22 H 5.623853 5.577471 4.740378 3.568813 4.474247 6 7 8 9 10 6 C 0.000000 7 C 1.489988 0.000000 8 C 2.547901 3.213945 0.000000 9 O 1.222767 2.383523 3.398409 0.000000 10 N 3.592714 5.003710 4.656210 2.687225 0.000000 11 H 3.487039 4.303534 4.154727 3.925127 4.478612 12 H 4.334195 4.987929 3.924525 5.075496 5.667824 13 H 3.473443 4.214059 1.090440 4.259523 5.053693 14 H 2.863328 2.990217 1.090651 3.904072 5.579644 15 H 2.749903 3.508806 1.092317 3.297548 4.370070 16 H 2.114711 1.096208 3.012301 2.994334 5.528603 17 H 2.126143 1.088365 4.222444 2.536186 5.204794 18 H 2.133664 1.091453 3.442738 3.172816 5.641739 19 H 3.738310 5.221723 4.275181 3.117734 1.023368 20 H 2.584493 3.955984 4.004391 1.620598 1.066836 21 H 4.144448 5.489776 5.467906 3.194423 1.021093 22 H 4.189128 5.538438 5.111974 3.204377 1.021103 11 12 13 14 15 11 H 0.000000 12 H 1.818146 0.000000 13 H 4.238315 3.616678 0.000000 14 H 4.647801 4.285939 1.771543 0.000000 15 H 4.915096 4.884774 1.781747 1.779498 0.000000 16 H 5.114705 5.526534 4.056692 2.548532 3.160257 17 H 4.899989 5.832016 5.243928 4.040796 4.375814 18 H 3.947640 4.460189 4.290281 3.069695 4.023252 19 H 4.121090 5.075823 4.467591 5.287855 4.076271 20 H 4.070193 5.292547 4.583859 4.817357 3.767304 21 H 4.517373 5.908739 5.848071 6.360292 5.291682 22 H 5.471382 6.579001 5.530379 6.031807 4.617807 16 17 18 19 20 16 H 0.000000 17 H 1.776953 0.000000 18 H 1.759055 1.800956 0.000000 19 H 5.697468 5.613234 5.744245 0.000000 20 H 4.505392 4.141421 4.637560 1.671538 0.000000 21 H 6.153077 5.575686 6.049884 1.670547 1.713111 22 H 5.930841 5.678787 6.297029 1.679227 1.721152 21 22 21 H 0.000000 22 H 1.665806 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.75D-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 8 0 -1.638507 -0.264720 -0.512241 2 6 0 -1.324904 -1.567925 -0.979096 3 8 0 -0.494242 -2.114192 0.028580 4 8 0 0.363605 -0.970148 0.286325 5 6 0 -0.582939 0.121399 0.357058 6 6 0 0.138641 1.362871 -0.212534 7 6 0 -0.704934 2.548089 -0.534569 8 6 0 -1.096750 0.338953 1.766658 9 8 0 1.352859 1.358522 -0.356801 10 7 0 3.119050 -0.627082 0.042100 11 1 0 -0.798069 -1.519355 -1.937291 12 1 0 -2.227341 -2.176378 -1.025612 13 1 0 -1.475586 -0.610362 2.146583 14 1 0 -1.912306 1.063089 1.762914 15 1 0 -0.299045 0.699452 2.420007 16 1 0 -1.017234 3.023493 0.402518 17 1 0 -0.133926 3.266149 -1.120127 18 1 0 -1.613422 2.241254 -1.055884 19 1 0 2.572858 -1.400487 0.430431 20 1 0 2.429801 0.170334 -0.122828 21 1 0 3.542542 -0.916415 -0.840834 22 1 0 3.853969 -0.347209 0.693418 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3588207 1.2518229 0.8329407 Leave Link 202 at Mon Aug 12 18:22:24 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.8632561933 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307429399 Hartrees. Nuclear repulsion after empirical dispersion term = 620.8325132534 Hartrees. Leave Link 301 at Mon Aug 12 18:22:25 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.38D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 18:22:37 2024, MaxMem= 262144000 cpu: 11.6 elap: 11.6 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 18:22:38 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999999 -0.000827 -0.001014 -0.000128 Ang= -0.15 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= -553.346061962262 Leave Link 401 at Mon Aug 12 18:22:55 2024, MaxMem= 262144000 cpu: 16.9 elap: 17.0 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.276580136786 DIIS: error= 9.21D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.276580136786 IErMin= 1 ErrMin= 9.21D-04 ErrMax= 9.21D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-04 BMatP= 1.36D-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= 0.415 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=1.10D-02 OVMax= 4.02D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.60D-04 CP: 1.00D+00 E= -553.276777079921 Delta-E= -0.000196943134 Rises=F Damp=F DIIS: error= 1.36D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276777079921 IErMin= 2 ErrMin= 1.36D-04 ErrMax= 1.36D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.40D-06 BMatP= 1.36D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.36D-03 Coeff-Com: -0.241D-01 0.102D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.240D-01 0.102D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.08D-05 MaxDP=2.84D-03 DE=-1.97D-04 OVMax= 8.88D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.86D-05 CP: 1.00D+00 9.89D-01 E= -553.276770759005 Delta-E= 0.000006320915 Rises=F Damp=F DIIS: error= 2.92D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -553.276777079921 IErMin= 2 ErrMin= 1.36D-04 ErrMax= 2.92D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-05 BMatP= 4.40D-06 IDIUse=3 WtCom= 3.69D-01 WtEn= 6.31D-01 Coeff-Com: -0.453D-01 0.697D+00 0.349D+00 Coeff-En: 0.000D+00 0.708D+00 0.292D+00 Coeff: -0.167D-01 0.704D+00 0.313D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.14D-05 MaxDP=2.94D-03 DE= 6.32D-06 OVMax= 5.69D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.06D-05 CP: 1.00D+00 9.91D-01 4.70D-01 E= -553.276781315493 Delta-E= -0.000010556487 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276781315493 IErMin= 4 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.79D-08 BMatP= 4.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-01 0.219D+00 0.987D-01 0.700D+00 Coeff: -0.170D-01 0.219D+00 0.987D-01 0.700D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.42D-06 MaxDP=4.90D-04 DE=-1.06D-05 OVMax= 8.73D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 2.69D-06 CP: 1.00D+00 1.00D+00 4.57D-01 7.61D-01 E= -553.276781373498 Delta-E= -0.000000058005 Rises=F Damp=F DIIS: error= 1.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276781373498 IErMin= 5 ErrMin= 1.04D-05 ErrMax= 1.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.77D-08 BMatP= 9.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.360D-02 0.308D-01 0.872D-02 0.414D+00 0.550D+00 Coeff: -0.360D-02 0.308D-01 0.872D-02 0.414D+00 0.550D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=4.54D-05 DE=-5.80D-08 OVMax= 4.00D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 9.02D-07 CP: 1.00D+00 1.00D+00 4.66D-01 7.99D-01 7.23D-01 E= -553.276781408269 Delta-E= -0.000000034772 Rises=F Damp=F DIIS: error= 2.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276781408269 IErMin= 6 ErrMin= 2.02D-06 ErrMax= 2.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.82D-09 BMatP= 4.77D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.320D-03-0.455D-02-0.470D-02 0.150D+00 0.271D+00 0.589D+00 Coeff: -0.320D-03-0.455D-02-0.470D-02 0.150D+00 0.271D+00 0.589D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.04D-07 MaxDP=5.24D-05 DE=-3.48D-08 OVMax= 9.87D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.36D-07 CP: 1.00D+00 9.99D-01 4.67D-01 8.27D-01 7.38D-01 CP: 7.21D-01 E= -553.276781410186 Delta-E= -0.000000001916 Rises=F Damp=F DIIS: error= 6.69D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276781410186 IErMin= 7 ErrMin= 6.69D-07 ErrMax= 6.69D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.61D-10 BMatP= 2.82D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.224D-03-0.643D-02-0.377D-02 0.388D-01 0.879D-01 0.315D+00 Coeff-Com: 0.568D+00 Coeff: 0.224D-03-0.643D-02-0.377D-02 0.388D-01 0.879D-01 0.315D+00 Coeff: 0.568D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.11D-07 MaxDP=7.39D-06 DE=-1.92D-09 OVMax= 3.29D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.87D-08 CP: 1.00D+00 9.99D-01 4.68D-01 8.30D-01 7.40D-01 CP: 7.45D-01 7.08D-01 E= -553.276781410451 Delta-E= -0.000000000265 Rises=F Damp=F DIIS: error= 2.02D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.276781410451 IErMin= 8 ErrMin= 2.02D-07 ErrMax= 2.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.68D-11 BMatP= 3.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.144D-03-0.295D-02-0.149D-02 0.589D-02 0.185D-01 0.984D-01 Coeff-Com: 0.276D+00 0.606D+00 Coeff: 0.144D-03-0.295D-02-0.149D-02 0.589D-02 0.185D-01 0.984D-01 Coeff: 0.276D+00 0.606D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.03D-08 MaxDP=5.10D-06 DE=-2.65D-10 OVMax= 1.37D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.69D-08 CP: 1.00D+00 9.99D-01 4.68D-01 8.29D-01 7.45D-01 CP: 7.56D-01 7.33D-01 7.87D-01 E= -553.276781410459 Delta-E= -0.000000000008 Rises=F Damp=F DIIS: error= 7.74D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.276781410459 IErMin= 9 ErrMin= 7.74D-08 ErrMax= 7.74D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.05D-12 BMatP= 2.68D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.452D-04-0.667D-03-0.255D-03-0.211D-02-0.244D-02 0.836D-02 Coeff-Com: 0.702D-01 0.322D+00 0.605D+00 Coeff: 0.452D-04-0.667D-03-0.255D-03-0.211D-02-0.244D-02 0.836D-02 Coeff: 0.702D-01 0.322D+00 0.605D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.15D-08 MaxDP=5.22D-07 DE=-7.96D-12 OVMax= 5.32D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 9.32D-09 CP: 1.00D+00 9.99D-01 4.68D-01 8.28D-01 7.45D-01 CP: 7.58D-01 7.47D-01 8.16D-01 9.58D-01 E= -553.276781410462 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 3.82D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -553.276781410462 IErMin=10 ErrMin= 3.82D-08 ErrMax= 3.82D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.69D-13 BMatP= 4.05D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.809D-05 0.231D-05 0.487D-04-0.191D-02-0.369D-02-0.777D-02 Coeff-Com: 0.582D-02 0.113D+00 0.364D+00 0.530D+00 Coeff: 0.809D-05 0.231D-05 0.487D-04-0.191D-02-0.369D-02-0.777D-02 Coeff: 0.582D-02 0.113D+00 0.364D+00 0.530D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.65D-09 MaxDP=5.20D-07 DE=-3.41D-12 OVMax= 2.64D-07 SCF Done: E(RB3LYP) = -553.276781410 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0036 KE= 5.512757095116D+02 PE=-2.525849515619D+03 EE= 8.004645114434D+02 Leave Link 502 at Mon Aug 12 18:26:00 2024, MaxMem= 262144000 cpu: 183.8 elap: 184.6 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 18:26:05 2024, MaxMem= 262144000 cpu: 4.7 elap: 4.7 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 18:26:05 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 18:26:52 2024, MaxMem= 262144000 cpu: 45.8 elap: 46.0 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.77362729D+00-2.73104657D-01-2.88146454D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000054855 -0.000685899 -0.000199037 2 6 -0.000035203 0.000337778 0.000452140 3 8 0.000290755 0.000072703 -0.000219016 4 8 -0.000572252 -0.000024446 0.000127303 5 6 0.000260264 0.000344388 -0.000010833 6 6 -0.000095028 0.000118752 0.000124491 7 6 -0.000143229 -0.000237161 0.000000770 8 6 -0.000093331 -0.000029046 -0.000027730 9 8 0.000303427 0.000164842 -0.000047468 10 7 0.000178878 -0.000097949 0.000006237 11 1 -0.000054199 -0.000011535 -0.000080079 12 1 0.000048720 0.000068861 -0.000054020 13 1 0.000069314 0.000020730 -0.000100385 14 1 0.000055143 -0.000004827 0.000088428 15 1 -0.000034846 -0.000012305 -0.000071003 16 1 -0.000057557 0.000064933 -0.000018628 17 1 0.000042723 0.000017405 -0.000023496 18 1 -0.000002310 0.000018385 0.000042224 19 1 0.000003522 -0.000075211 -0.000073751 20 1 -0.000319543 -0.000137082 0.000066781 21 1 0.000069646 -0.000018786 0.000058874 22 1 0.000030250 0.000105471 -0.000041803 ------------------------------------------------------------------- Cartesian Forces: Max 0.000685899 RMS 0.000174683 Leave Link 716 at Mon Aug 12 18:26:52 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000840579 RMS 0.000137987 Search for a local minimum. Step number 9 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13799D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 4 6 7 8 9 DE= -1.14D-05 DEPred=-1.12D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 4.78D-02 DXNew= 7.8826D-01 1.4345D-01 Trust test= 1.02D+00 RLast= 4.78D-02 DXMaxT set to 4.69D-01 ITU= 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00171 0.00295 0.00354 0.00453 0.01228 Eigenvalues --- 0.01435 0.01796 0.02234 0.02361 0.04131 Eigenvalues --- 0.05605 0.05637 0.05858 0.07387 0.07781 Eigenvalues --- 0.08210 0.08426 0.08985 0.10017 0.10359 Eigenvalues --- 0.10715 0.11371 0.11724 0.11800 0.15111 Eigenvalues --- 0.15790 0.15937 0.15989 0.16000 0.16047 Eigenvalues --- 0.16076 0.16332 0.16442 0.17053 0.19695 Eigenvalues --- 0.21340 0.22715 0.24635 0.28483 0.28683 Eigenvalues --- 0.32471 0.34053 0.34594 0.34650 0.34919 Eigenvalues --- 0.35013 0.35081 0.35179 0.35224 0.35404 Eigenvalues --- 0.35971 0.37900 0.41910 0.42315 0.43486 Eigenvalues --- 0.44057 0.44398 0.44743 0.54561 0.97330 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 RFO step: Lambda=-1.17970877D-05. NNeg= 0 NGDIIS= 4 SimSw= 2.50D-01 Rises=F DC= -1.14D-05 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4572518620D-02 NUsed= 4 OKEnD=T EnDIS=F InvSVX: RCond= 5.65D-04 Info= 0 Equed=N FErr= 4.06D-15 BErr= 2.41D-17 RFO-DIIS uses 2 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.80575 -0.80575 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00693634 RMS(Int)= 0.00002493 Iteration 2 RMS(Cart)= 0.00003087 RMS(Int)= 0.00000770 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000770 ITry= 1 IFail=0 DXMaxC= 2.50D-02 DCOld= 1.00D+10 DXMaxT= 4.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68224 0.00029 0.00077 0.00032 0.00108 2.68332 R2 2.68514 -0.00031 0.00073 -0.00071 0.00001 2.68515 R3 2.67503 0.00024 0.00068 0.00002 0.00072 2.67574 R4 2.06841 -0.00009 -0.00034 0.00005 -0.00030 2.06811 R5 2.05865 0.00005 0.00022 0.00006 0.00028 2.05893 R6 2.74575 0.00010 0.00042 -0.00053 -0.00011 2.74564 R7 2.73353 -0.00038 -0.00095 -0.00120 -0.00215 2.73138 R8 2.91922 0.00011 0.00001 0.00017 0.00019 2.91941 R9 2.86485 0.00010 -0.00014 0.00053 0.00039 2.86524 R10 2.81567 0.00018 0.00090 -0.00011 0.00079 2.81646 R11 2.31069 0.00025 0.00017 0.00002 0.00019 2.31089 R12 2.07153 0.00004 0.00023 -0.00008 0.00015 2.07168 R13 2.05671 -0.00002 0.00003 -0.00006 -0.00003 2.05668 R14 2.06255 0.00004 0.00042 -0.00012 0.00030 2.06285 R15 2.06063 0.00007 0.00021 0.00004 0.00025 2.06088 R16 2.06103 -0.00004 0.00018 -0.00022 -0.00004 2.06099 R17 2.06418 0.00005 0.00037 -0.00008 0.00029 2.06447 R18 3.06249 -0.00008 0.00389 -0.00148 0.00241 3.06490 R19 1.93389 -0.00004 -0.00040 0.00008 -0.00032 1.93357 R20 2.01603 0.00026 -0.00079 0.00091 0.00013 2.01615 R21 1.92959 0.00009 0.00020 0.00005 0.00025 1.92984 R22 1.92960 -0.00003 -0.00013 0.00001 -0.00012 1.92948 A1 1.86146 0.00016 0.00020 0.00069 0.00084 1.86230 A2 1.82330 -0.00019 0.00043 0.00001 0.00042 1.82372 A3 1.93215 -0.00007 -0.00051 -0.00046 -0.00097 1.93118 A4 1.92179 0.00019 0.00071 0.00065 0.00137 1.92315 A5 1.93676 0.00003 0.00088 -0.00023 0.00065 1.93741 A6 1.87650 -0.00001 -0.00107 -0.00005 -0.00111 1.87539 A7 1.96722 0.00003 -0.00038 0.00009 -0.00028 1.96694 A8 1.74049 -0.00014 0.00027 0.00048 0.00074 1.74123 A9 1.78902 0.00021 -0.00115 0.00086 -0.00032 1.78870 A10 1.82465 -0.00002 -0.00029 -0.00020 -0.00051 1.82415 A11 1.91751 -0.00008 -0.00300 0.00041 -0.00258 1.91493 A12 1.93485 0.00007 0.00113 0.00005 0.00119 1.93603 A13 1.85746 0.00008 0.00022 0.00038 0.00060 1.85806 A14 1.95577 0.00002 0.00036 0.00024 0.00061 1.95637 A15 1.96690 -0.00006 0.00134 -0.00081 0.00053 1.96742 A16 2.04261 -0.00003 -0.00013 0.00001 -0.00012 2.04249 A17 2.09958 0.00029 0.00052 0.00016 0.00068 2.10026 A18 2.14068 -0.00027 -0.00030 -0.00029 -0.00059 2.14009 A19 1.89812 0.00004 0.00073 0.00027 0.00100 1.89912 A20 1.92203 -0.00006 0.00004 -0.00014 -0.00010 1.92193 A21 1.92929 -0.00001 -0.00022 -0.00043 -0.00064 1.92865 A22 1.89997 0.00004 0.00047 0.00026 0.00073 1.90071 A23 1.86825 -0.00002 -0.00039 -0.00012 -0.00050 1.86775 A24 1.94464 0.00002 -0.00060 0.00016 -0.00043 1.94421 A25 1.89312 0.00006 -0.00018 0.00052 0.00034 1.89346 A26 1.92359 -0.00016 0.00059 -0.00110 -0.00051 1.92308 A27 1.93478 0.00010 -0.00013 0.00048 0.00035 1.93513 A28 1.89592 0.00005 0.00008 0.00030 0.00038 1.89631 A29 1.90989 -0.00008 -0.00017 -0.00035 -0.00051 1.90938 A30 1.90606 0.00002 -0.00021 0.00015 -0.00005 1.90601 A31 2.27242 0.00084 -0.00175 0.00319 0.00144 2.27386 A32 1.85327 -0.00002 0.00086 0.00058 0.00144 1.85471 A33 1.91276 0.00002 -0.00053 -0.00011 -0.00064 1.91212 A34 1.92755 -0.00013 0.00055 -0.00061 -0.00006 1.92748 A35 1.92418 0.00004 -0.00097 -0.00021 -0.00118 1.92300 A36 1.93771 0.00009 0.00060 0.00009 0.00068 1.93839 A37 1.90786 0.00001 -0.00049 0.00026 -0.00024 1.90762 A38 3.12035 0.00018 -0.00767 0.00695 -0.00072 3.11963 A39 3.15638 -0.00010 0.00500 -0.00565 -0.00064 3.15574 D1 0.44290 -0.00005 -0.00759 -0.00248 -0.01006 0.43284 D2 -1.64297 0.00005 -0.00861 -0.00197 -0.01058 -1.65355 D3 2.45318 -0.00008 -0.00828 -0.00223 -0.01051 2.44267 D4 0.06365 0.00003 0.00906 0.00146 0.01053 0.07418 D5 2.05070 0.00007 0.00784 0.00198 0.00982 2.06052 D6 -2.04703 -0.00001 0.00821 0.00127 0.00948 -2.03755 D7 -0.75810 0.00018 0.00288 0.00261 0.00549 -0.75261 D8 1.32466 0.00001 0.00297 0.00195 0.00492 1.32958 D9 -2.79990 0.00007 0.00234 0.00189 0.00423 -2.79566 D10 0.79051 0.00004 0.00282 -0.00113 0.00168 0.79218 D11 -0.52978 -0.00008 -0.00721 -0.00018 -0.00738 -0.53716 D12 -2.55894 -0.00001 -0.00378 -0.00072 -0.00450 -2.56344 D13 1.56696 0.00000 -0.00583 -0.00012 -0.00595 1.56102 D14 0.94440 0.00001 -0.00204 0.00716 0.00513 0.94954 D15 -2.22339 -0.00003 0.00154 0.00215 0.00369 -2.21970 D16 2.91030 -0.00002 -0.00367 0.00732 0.00364 2.91394 D17 -0.25749 -0.00006 -0.00010 0.00230 0.00220 -0.25530 D18 -1.22255 0.00002 -0.00223 0.00738 0.00515 -1.21740 D19 1.89285 -0.00002 0.00134 0.00236 0.00370 1.89655 D20 1.10978 0.00007 0.00563 0.00364 0.00927 1.11905 D21 -0.96377 0.00006 0.00529 0.00361 0.00890 -0.95487 D22 -3.07611 0.00007 0.00524 0.00383 0.00907 -3.06704 D23 -0.92148 0.00004 0.00504 0.00371 0.00876 -0.91272 D24 -2.99504 0.00003 0.00471 0.00368 0.00839 -2.98665 D25 1.17581 0.00005 0.00465 0.00390 0.00856 1.18437 D26 -3.01603 -0.00003 0.00355 0.00362 0.00717 -3.00886 D27 1.19360 -0.00004 0.00321 0.00359 0.00680 1.20040 D28 -0.91874 -0.00002 0.00316 0.00381 0.00697 -0.91177 D29 1.27500 -0.00007 -0.00444 -0.00535 -0.00979 1.26521 D30 -2.92759 -0.00003 -0.00340 -0.00494 -0.00834 -2.93594 D31 -0.77126 -0.00006 -0.00428 -0.00512 -0.00940 -0.78067 D32 -1.83973 -0.00003 -0.00812 -0.00021 -0.00833 -1.84806 D33 0.24086 0.00000 -0.00708 0.00020 -0.00688 0.23398 D34 2.39719 -0.00002 -0.00796 0.00002 -0.00794 2.38925 D35 0.07392 -0.00003 -0.00557 0.00269 -0.00288 0.07104 D36 -3.09539 -0.00007 -0.00179 -0.00262 -0.00440 -3.09979 D37 -0.08183 -0.00005 -0.00979 0.00524 -0.00453 -0.08636 D38 1.98408 0.00002 -0.01222 0.00683 -0.00540 1.97867 D39 -2.17196 0.00003 -0.00944 0.00351 -0.00593 -2.17789 Item Value Threshold Converged? Maximum Force 0.000841 0.000450 NO RMS Force 0.000138 0.000300 YES Maximum Displacement 0.024997 0.001800 NO RMS Displacement 0.006937 0.001200 NO Predicted change in Energy=-5.913844D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 18:28:38 2024, MaxMem= 262144000 cpu: 105.0 elap: 105.4 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.056118 1.170056 0.671206 2 6 0 0.043035 2.003040 1.009240 3 8 0 0.893868 1.942968 -0.120966 4 8 0 0.831804 0.518575 -0.400715 5 6 0 -0.582487 0.240393 -0.293372 6 6 0 -0.705140 -1.195710 0.262718 7 6 0 -2.048296 -1.621410 0.748531 8 6 0 -1.300917 0.419499 -1.616514 9 8 0 0.263890 -1.941618 0.266010 10 7 0 2.807748 -1.455516 -0.455701 11 1 0 0.551015 1.627890 1.903067 12 1 0 -0.286721 3.036035 1.115456 13 1 0 -1.059006 1.407250 -2.010435 14 1 0 -2.379895 0.356963 -1.470352 15 1 0 -0.990669 -0.343386 -2.334319 16 1 0 -2.704980 -1.773707 -0.116002 17 1 0 -1.968038 -2.556607 1.299408 18 1 0 -2.500346 -0.837296 1.358804 19 1 0 2.806196 -0.503510 -0.830697 20 1 0 1.802772 -1.663485 -0.164060 21 1 0 3.426783 -1.502513 0.355159 22 1 0 3.128659 -2.117185 -1.164031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.419953 0.000000 3 O 2.242181 1.415942 0.000000 4 O 2.266648 2.194030 1.452930 0.000000 5 C 1.420919 2.279255 2.260113 1.445381 0.000000 6 C 2.426293 3.368837 3.543351 2.396062 1.544886 7 C 2.963558 4.192645 4.702887 3.767662 2.588526 8 C 2.420109 3.347895 3.061813 2.456926 1.516221 9 O 3.404280 4.020136 3.954318 2.611436 2.406332 10 N 4.805519 4.663829 3.914675 2.793639 3.794227 11 H 2.076046 1.094398 2.076904 2.572320 2.834488 12 H 2.066690 1.089541 2.029119 3.144435 3.144501 13 H 2.692113 3.269235 2.769621 2.637443 2.130007 14 H 2.645709 3.837778 3.879919 3.388990 2.151638 15 H 3.365706 4.213508 3.698354 2.793423 2.161683 16 H 3.464705 4.804329 5.173529 4.224270 2.931388 17 H 3.887705 4.991893 5.518527 4.492915 3.504270 18 H 2.566719 3.828641 4.630365 4.004687 2.751233 19 H 4.469229 4.159714 3.185274 2.264457 3.510738 20 H 4.110946 4.232814 3.719471 2.400036 3.054658 21 H 5.228662 4.915940 4.302754 3.374916 4.419565 22 H 5.629068 5.587526 4.750486 3.578467 4.482056 6 7 8 9 10 6 C 0.000000 7 C 1.490404 0.000000 8 C 2.548600 3.212059 0.000000 9 O 1.222869 2.383603 3.401087 0.000000 10 N 3.594997 5.005883 4.663079 2.688564 0.000000 11 H 3.498769 4.318254 4.156599 3.937484 4.490437 12 H 4.337039 4.992952 3.916442 5.079543 5.676117 13 H 3.473881 4.214662 1.090572 4.259950 5.056127 14 H 2.866903 2.991214 1.090627 3.909991 5.588045 15 H 2.748197 3.500841 1.092470 3.299996 4.381098 16 H 2.115861 1.096287 3.005509 2.998052 5.532342 17 H 2.126424 1.088347 4.219581 2.535277 5.205857 18 H 2.133690 1.091612 3.445386 3.170919 5.643624 19 H 3.742215 5.225874 4.282269 3.119974 1.023201 20 H 2.586615 3.957944 4.010154 1.621874 1.066903 21 H 4.144328 5.490480 5.471085 3.194472 1.021228 22 H 4.193178 5.541169 5.124515 3.206672 1.021039 11 12 13 14 15 11 H 0.000000 12 H 1.817967 0.000000 13 H 4.237493 3.608401 0.000000 14 H 4.646014 4.271441 1.771875 0.000000 15 H 4.921195 4.880264 1.781656 1.779572 0.000000 16 H 5.123378 5.522507 4.051740 2.545526 3.147318 17 H 4.921387 5.842800 5.243431 4.041051 4.365498 18 H 3.960324 4.467891 4.297351 3.073254 4.020228 19 H 4.135477 5.087438 4.470187 5.295764 4.086895 20 H 4.083266 5.299871 4.585662 4.825279 3.775712 21 H 4.523879 5.913254 5.846799 6.364562 5.300071 22 H 5.484243 6.589124 5.538464 6.046438 4.635171 16 17 18 19 20 16 H 0.000000 17 H 1.777470 0.000000 18 H 1.758919 1.800808 0.000000 19 H 5.700636 5.616571 5.750193 0.000000 20 H 4.509355 4.142272 4.638807 1.672365 0.000000 21 H 6.155814 5.577348 6.048196 1.670146 1.712574 22 H 5.936976 5.677848 6.299882 1.679000 1.721558 21 22 21 H 0.000000 22 H 1.665725 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.09D-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 8 0 -1.637020 -0.249955 -0.519476 2 6 0 -1.340217 -1.560898 -0.977303 3 8 0 -0.513654 -2.110231 0.032608 4 8 0 0.354374 -0.973042 0.286245 5 6 0 -0.582207 0.125671 0.355331 6 6 0 0.150443 1.361710 -0.212211 7 6 0 -0.682709 2.555725 -0.530788 8 6 0 -1.099200 0.346591 1.763463 9 8 0 1.364680 1.347663 -0.356570 10 7 0 3.118639 -0.650428 0.042972 11 1 0 -0.815635 -1.524950 -1.937109 12 1 0 -2.249345 -2.160054 -1.017259 13 1 0 -1.479606 -0.601633 2.144921 14 1 0 -1.914001 1.071511 1.755780 15 1 0 -0.302876 0.707897 2.418305 16 1 0 -0.998583 3.026871 0.407344 17 1 0 -0.103002 3.273479 -1.108083 18 1 0 -1.589890 2.258692 -1.060325 19 1 0 2.569417 -1.419003 0.436151 20 1 0 2.434862 0.151829 -0.121692 21 1 0 3.535159 -0.945473 -0.841542 22 1 0 3.859322 -0.374445 0.689302 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3590141 1.2498595 0.8316107 Leave Link 202 at Mon Aug 12 18:28:39 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.6951622445 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307215594 Hartrees. Nuclear repulsion after empirical dispersion term = 620.6644406852 Hartrees. Leave Link 301 at Mon Aug 12 18:28:39 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.38D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 18:28:51 2024, MaxMem= 262144000 cpu: 11.4 elap: 11.4 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 18:28:52 2024, MaxMem= 262144000 cpu: 1.8 elap: 1.8 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999992 0.000028 0.000397 0.003996 Ang= 0.46 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= -553.346077851485 Leave Link 401 at Mon Aug 12 18:29:10 2024, MaxMem= 262144000 cpu: 17.1 elap: 17.2 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 950000000 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. E= -553.276677913903 DIIS: error= 2.94D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.276677913903 IErMin= 1 ErrMin= 2.94D-04 ErrMax= 2.94D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-05 BMatP= 6.82D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.94D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.55D-04 MaxDP=1.26D-02 OVMax= 2.39D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.54D-04 CP: 1.00D+00 E= -553.276786418635 Delta-E= -0.000108504732 Rises=F Damp=F DIIS: error= 4.39D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276786418635 IErMin= 2 ErrMin= 4.39D-05 ErrMax= 4.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 6.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.501D-01 0.105D+01 Coeff: -0.501D-01 0.105D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.74D-05 MaxDP=2.03D-03 DE=-1.09D-04 OVMax= 3.70D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.62D-05 CP: 1.00D+00 9.85D-01 E= -553.276786852180 Delta-E= -0.000000433544 Rises=F Damp=F DIIS: error= 7.20D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -553.276786852180 IErMin= 2 ErrMin= 4.39D-05 ErrMax= 7.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-06 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.386D-01 0.569D+00 0.470D+00 Coeff: -0.386D-01 0.569D+00 0.470D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.61D-06 MaxDP=3.50D-04 DE=-4.34D-07 OVMax= 2.50D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.87D-06 CP: 1.00D+00 9.89D-01 7.34D-01 E= -553.276787838053 Delta-E= -0.000000985873 Rises=F Damp=F DIIS: error= 3.47D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276787838053 IErMin= 4 ErrMin= 3.47D-05 ErrMax= 3.47D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.97D-07 BMatP= 1.39D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-01 0.193D+00 0.311D+00 0.511D+00 Coeff: -0.145D-01 0.193D+00 0.311D+00 0.511D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=5.34D-04 DE=-9.86D-07 OVMax= 1.15D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.00D-06 CP: 1.00D+00 9.99D-01 6.58D-01 5.54D-01 E= -553.276788034357 Delta-E= -0.000000196305 Rises=F Damp=F DIIS: error= 4.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276788034357 IErMin= 5 ErrMin= 4.98D-06 ErrMax= 4.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 2.97D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.406D-02 0.488D-01 0.124D+00 0.283D+00 0.549D+00 Coeff: -0.406D-02 0.488D-01 0.124D+00 0.283D+00 0.549D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.77D-07 MaxDP=9.07D-05 DE=-1.96D-07 OVMax= 2.43D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.33D-07 CP: 1.00D+00 9.97D-01 6.84D-01 5.81D-01 8.20D-01 E= -553.276788050446 Delta-E= -0.000000016088 Rises=F Damp=F DIIS: error= 1.04D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276788050446 IErMin= 6 ErrMin= 1.04D-06 ErrMax= 1.04D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.12D-10 BMatP= 2.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-03-0.238D-04 0.215D-01 0.728D-01 0.220D+00 0.686D+00 Coeff: -0.291D-03-0.238D-04 0.215D-01 0.728D-01 0.220D+00 0.686D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.08D-07 MaxDP=4.20D-05 DE=-1.61D-08 OVMax= 8.20D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.05D-07 CP: 1.00D+00 9.97D-01 6.93D-01 5.97D-01 8.10D-01 CP: 8.53D-01 E= -553.276788051002 Delta-E= -0.000000000556 Rises=F Damp=F DIIS: error= 5.39D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276788051002 IErMin= 7 ErrMin= 5.39D-07 ErrMax= 5.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.96D-10 BMatP= 8.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.217D-03-0.512D-02 0.357D-03 0.148D-01 0.734D-01 0.395D+00 Coeff-Com: 0.521D+00 Coeff: 0.217D-03-0.512D-02 0.357D-03 0.148D-01 0.734D-01 0.395D+00 Coeff: 0.521D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=9.00D-08 MaxDP=4.57D-06 DE=-5.56D-10 OVMax= 3.02D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.36D-08 CP: 1.00D+00 9.97D-01 6.93D-01 5.99D-01 8.23D-01 CP: 8.39D-01 6.82D-01 E= -553.276788051132 Delta-E= -0.000000000130 Rises=F Damp=F DIIS: error= 1.78D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.276788051132 IErMin= 8 ErrMin= 1.78D-07 ErrMax= 1.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 1.96D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.142D-03-0.267D-02-0.194D-02 0.157D-04 0.145D-01 0.126D+00 Coeff-Com: 0.258D+00 0.606D+00 Coeff: 0.142D-03-0.267D-02-0.194D-02 0.157D-04 0.145D-01 0.126D+00 Coeff: 0.258D+00 0.606D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.01D-08 MaxDP=2.87D-06 DE=-1.30D-10 OVMax= 1.36D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.01D-08 CP: 1.00D+00 9.97D-01 6.93D-01 5.99D-01 8.28D-01 CP: 8.43D-01 7.01D-01 8.26D-01 E= -553.276788051151 Delta-E= -0.000000000019 Rises=F Damp=F DIIS: error= 4.71D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.276788051151 IErMin= 9 ErrMin= 4.71D-08 ErrMax= 4.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-12 BMatP= 1.35D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-04-0.436D-03-0.859D-03-0.200D-02-0.348D-02 0.273D-02 Coeff-Com: 0.433D-01 0.279D+00 0.682D+00 Coeff: 0.314D-04-0.436D-03-0.859D-03-0.200D-02-0.348D-02 0.273D-02 Coeff: 0.433D-01 0.279D+00 0.682D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.44D-09 MaxDP=4.49D-07 DE=-1.89D-11 OVMax= 5.03D-07 SCF Done: E(RB3LYP) = -553.276788051 A.U. after 9 cycles NFock= 9 Conv=0.84D-08 -V/T= 2.0036 KE= 5.512720521851D+02 PE=-2.525520078970D+03 EE= 8.003067980490D+02 Leave Link 502 at Mon Aug 12 18:31:54 2024, MaxMem= 262144000 cpu: 163.4 elap: 164.1 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 18:31:58 2024, MaxMem= 262144000 cpu: 4.0 elap: 4.0 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 18:31:59 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 18:32:44 2024, MaxMem= 262144000 cpu: 45.3 elap: 45.5 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.78005772D+00-2.99450036D-01-2.41460343D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000014497 -0.000239104 -0.000157469 2 6 -0.000053997 0.000194483 0.000260033 3 8 0.000116788 0.000060129 -0.000180414 4 8 -0.000098705 -0.000237497 0.000048857 5 6 0.000181259 0.000262275 0.000240591 6 6 -0.000239138 -0.000228898 -0.000156912 7 6 -0.000044316 -0.000078008 0.000037097 8 6 -0.000032007 -0.000028693 -0.000046451 9 8 0.000307501 0.000380104 -0.000045842 10 7 0.000127359 -0.000167283 0.000277957 11 1 -0.000007186 -0.000065768 -0.000056875 12 1 -0.000025204 -0.000033106 -0.000050860 13 1 0.000011814 -0.000030861 -0.000027791 14 1 0.000059480 -0.000007429 0.000062615 15 1 -0.000024930 0.000046237 -0.000009141 16 1 0.000049477 0.000081829 0.000025337 17 1 0.000048343 0.000026725 -0.000025069 18 1 0.000021273 -0.000008894 0.000011440 19 1 -0.000078877 0.000058208 -0.000103411 20 1 -0.000341346 -0.000030282 0.000004279 21 1 0.000037981 -0.000007124 -0.000015472 22 1 -0.000001071 0.000052957 -0.000092498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380104 RMS 0.000133016 Leave Link 716 at Mon Aug 12 18:32:45 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000300005 RMS 0.000073224 Search for a local minimum. Step number 10 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .73224D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 5 4 6 7 8 9 10 DE= -6.64D-06 DEPred=-5.91D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-02 DXNew= 7.8826D-01 1.3765D-01 Trust test= 1.12D+00 RLast= 4.59D-02 DXMaxT set to 4.69D-01 ITU= 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00177 0.00261 0.00350 0.00398 0.01241 Eigenvalues --- 0.01504 0.01904 0.02216 0.02350 0.04145 Eigenvalues --- 0.05605 0.05704 0.05862 0.07419 0.07779 Eigenvalues --- 0.08223 0.08664 0.08830 0.10068 0.10376 Eigenvalues --- 0.10788 0.11361 0.11782 0.11913 0.15064 Eigenvalues --- 0.15711 0.15902 0.15999 0.16047 0.16067 Eigenvalues --- 0.16123 0.16326 0.16572 0.17480 0.19439 Eigenvalues --- 0.20477 0.22685 0.24609 0.28475 0.28639 Eigenvalues --- 0.32327 0.34027 0.34379 0.34722 0.34756 Eigenvalues --- 0.35013 0.35078 0.35170 0.35223 0.35414 Eigenvalues --- 0.35646 0.37692 0.41705 0.42276 0.43709 Eigenvalues --- 0.44099 0.44271 0.44740 0.57787 0.99501 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 RFO step: Lambda=-4.45506352D-06. NNeg= 0 NGDIIS= 5 SimSw= 2.50D-01 Rises=F DC= -6.64D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2555345557D-02 NUsed= 5 OKEnD=F EnDIS=F InvSVX: RCond= 1.35D-05 Info= 0 Equed=N FErr= 5.68D-14 BErr= 3.85D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.40028 -0.34258 -0.07370 0.04180 -0.02580 Iteration 1 RMS(Cart)= 0.00325590 RMS(Int)= 0.00000738 Iteration 2 RMS(Cart)= 0.00000779 RMS(Int)= 0.00000340 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000340 ITry= 1 IFail=0 DXMaxC= 1.03D-02 DCOld= 1.00D+10 DXMaxT= 4.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68332 0.00005 0.00047 0.00012 0.00059 2.68391 R2 2.68515 -0.00020 0.00007 -0.00043 -0.00037 2.68478 R3 2.67574 0.00016 0.00032 0.00045 0.00077 2.67652 R4 2.06811 -0.00003 -0.00013 -0.00006 -0.00020 2.06792 R5 2.05893 -0.00003 0.00013 -0.00013 -0.00000 2.05893 R6 2.74564 0.00008 -0.00003 0.00028 0.00025 2.74588 R7 2.73138 -0.00010 -0.00094 -0.00007 -0.00101 2.73036 R8 2.91941 -0.00009 0.00010 -0.00016 -0.00006 2.91935 R9 2.86524 0.00001 0.00015 -0.00002 0.00013 2.86537 R10 2.81646 -0.00006 0.00036 -0.00016 0.00020 2.81666 R11 2.31089 -0.00013 0.00009 -0.00010 -0.00001 2.31088 R12 2.07168 -0.00006 0.00007 -0.00014 -0.00007 2.07161 R13 2.05668 -0.00003 -0.00001 -0.00006 -0.00006 2.05661 R14 2.06285 -0.00001 0.00015 -0.00004 0.00011 2.06295 R15 2.06088 -0.00002 0.00011 -0.00005 0.00006 2.06094 R16 2.06099 -0.00005 -0.00001 -0.00007 -0.00008 2.06091 R17 2.06447 -0.00003 0.00014 -0.00007 0.00006 2.06453 R18 3.06490 -0.00028 0.00128 -0.00272 -0.00144 3.06346 R19 1.93357 0.00009 -0.00015 0.00020 0.00004 1.93361 R20 2.01615 0.00005 0.00002 0.00006 0.00008 2.01623 R21 1.92984 0.00001 0.00011 -0.00004 0.00007 1.92991 R22 1.92948 0.00003 -0.00006 0.00007 0.00002 1.92950 A1 1.86230 0.00003 0.00036 -0.00011 0.00022 1.86253 A2 1.82372 -0.00005 0.00019 -0.00025 -0.00007 1.82365 A3 1.93118 -0.00004 -0.00041 -0.00010 -0.00051 1.93067 A4 1.92315 0.00001 0.00059 -0.00032 0.00027 1.92342 A5 1.93741 -0.00001 0.00033 -0.00018 0.00016 1.93757 A6 1.87539 0.00002 -0.00052 0.00013 -0.00038 1.87500 A7 1.96694 0.00007 -0.00015 0.00065 0.00050 1.96744 A8 1.74123 -0.00006 0.00034 -0.00030 0.00003 1.74126 A9 1.78870 -0.00001 -0.00020 -0.00050 -0.00071 1.78798 A10 1.82415 0.00008 -0.00022 0.00026 0.00003 1.82417 A11 1.91493 0.00003 -0.00124 0.00062 -0.00061 1.91432 A12 1.93603 -0.00005 0.00054 -0.00021 0.00033 1.93636 A13 1.85806 -0.00008 0.00031 -0.00041 -0.00011 1.85795 A14 1.95637 0.00004 0.00025 0.00021 0.00046 1.95683 A15 1.96742 -0.00002 0.00029 -0.00041 -0.00012 1.96730 A16 2.04249 0.00019 -0.00011 0.00072 0.00061 2.04310 A17 2.10026 -0.00030 0.00040 -0.00093 -0.00053 2.09973 A18 2.14009 0.00011 -0.00029 0.00028 -0.00001 2.14007 A19 1.89912 -0.00005 0.00043 -0.00036 0.00007 1.89918 A20 1.92193 -0.00006 -0.00002 -0.00024 -0.00025 1.92168 A21 1.92865 -0.00000 -0.00028 0.00001 -0.00027 1.92838 A22 1.90071 0.00007 0.00033 0.00040 0.00073 1.90143 A23 1.86775 0.00001 -0.00022 0.00004 -0.00018 1.86756 A24 1.94421 0.00003 -0.00022 0.00015 -0.00007 1.94414 A25 1.89346 0.00004 0.00012 0.00013 0.00025 1.89371 A26 1.92308 -0.00012 -0.00016 -0.00057 -0.00073 1.92235 A27 1.93513 0.00007 0.00013 0.00039 0.00052 1.93565 A28 1.89631 0.00004 0.00015 0.00013 0.00029 1.89659 A29 1.90938 -0.00005 -0.00021 -0.00013 -0.00035 1.90903 A30 1.90601 0.00002 -0.00003 0.00005 0.00002 1.90603 A31 2.27386 0.00011 0.00057 0.00082 0.00139 2.27525 A32 1.85471 -0.00013 0.00070 -0.00114 -0.00044 1.85427 A33 1.91212 0.00006 -0.00030 0.00037 0.00007 1.91219 A34 1.92748 -0.00008 0.00002 -0.00062 -0.00060 1.92688 A35 1.92300 0.00011 -0.00056 0.00082 0.00026 1.92326 A36 1.93839 0.00002 0.00028 0.00023 0.00050 1.93889 A37 1.90762 0.00002 -0.00014 0.00032 0.00019 1.90780 A38 3.11963 -0.00002 -0.00077 -0.00080 -0.00157 3.11805 A39 3.15574 -0.00004 -0.00036 0.00057 0.00020 3.15595 D1 0.43284 -0.00002 -0.00455 0.00012 -0.00443 0.42841 D2 -1.65355 0.00004 -0.00484 0.00053 -0.00431 -1.65786 D3 2.44267 -0.00002 -0.00477 -0.00001 -0.00478 2.43789 D4 0.07418 0.00004 0.00481 0.00051 0.00532 0.07950 D5 2.06052 -0.00000 0.00450 0.00044 0.00494 2.06547 D6 -2.03755 -0.00003 0.00436 0.00022 0.00458 -2.03298 D7 -0.75261 0.00004 0.00241 -0.00066 0.00175 -0.75085 D8 1.32958 -0.00004 0.00220 -0.00102 0.00119 1.33077 D9 -2.79566 0.00005 0.00188 -0.00024 0.00165 -2.79402 D10 0.79218 -0.00000 0.00084 0.00087 0.00170 0.79388 D11 -0.53716 -0.00005 -0.00341 -0.00093 -0.00434 -0.54150 D12 -2.56344 -0.00009 -0.00205 -0.00157 -0.00361 -2.56705 D13 1.56102 -0.00004 -0.00277 -0.00091 -0.00368 1.55734 D14 0.94954 -0.00005 0.00135 -0.00121 0.00014 0.94967 D15 -2.21970 -0.00001 0.00128 0.00152 0.00280 -2.21690 D16 2.91394 0.00001 0.00067 -0.00084 -0.00017 2.91376 D17 -0.25530 0.00005 0.00060 0.00189 0.00249 -0.25281 D18 -1.21740 -0.00001 0.00137 -0.00112 0.00025 -1.21715 D19 1.89655 0.00003 0.00130 0.00161 0.00292 1.89947 D20 1.11905 0.00003 0.00404 0.00025 0.00428 1.12333 D21 -0.95487 0.00003 0.00387 0.00034 0.00421 -0.95066 D22 -3.06704 0.00004 0.00393 0.00040 0.00433 -3.06271 D23 -0.91272 -0.00006 0.00382 -0.00007 0.00375 -0.90897 D24 -2.98665 -0.00005 0.00365 0.00002 0.00368 -2.98297 D25 1.18437 -0.00005 0.00370 0.00009 0.00379 1.18817 D26 -3.00886 0.00003 0.00304 0.00060 0.00364 -3.00522 D27 1.20040 0.00003 0.00287 0.00070 0.00357 1.20397 D28 -0.91177 0.00004 0.00293 0.00076 0.00369 -0.90808 D29 1.26521 -0.00002 -0.00407 -0.00048 -0.00455 1.26066 D30 -2.93594 -0.00000 -0.00341 -0.00036 -0.00377 -2.93971 D31 -0.78067 -0.00001 -0.00390 -0.00032 -0.00422 -0.78488 D32 -1.84806 -0.00006 -0.00401 -0.00326 -0.00727 -1.85533 D33 0.23398 -0.00004 -0.00336 -0.00313 -0.00649 0.22749 D34 2.38925 -0.00004 -0.00384 -0.00310 -0.00694 2.38231 D35 0.07104 -0.00001 -0.00170 -0.00095 -0.00265 0.06839 D36 -3.09979 0.00003 -0.00177 0.00194 0.00018 -3.09962 D37 -0.08636 -0.00005 -0.00253 0.00615 0.00362 -0.08274 D38 1.97867 -0.00001 -0.00308 0.00623 0.00315 1.98182 D39 -2.17789 0.00010 -0.00326 0.00775 0.00449 -2.17340 Item Value Threshold Converged? Maximum Force 0.000300 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.010283 0.001800 NO RMS Displacement 0.003257 0.001200 NO Predicted change in Energy=-2.222845D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 18:34:27 2024, MaxMem= 262144000 cpu: 101.6 elap: 102.0 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.054905 1.167893 0.673336 2 6 0 0.043025 2.004554 1.007550 3 8 0 0.893020 1.942494 -0.123693 4 8 0 0.831754 0.517295 -0.400164 5 6 0 -0.582141 0.239848 -0.292937 6 6 0 -0.705299 -1.196786 0.261573 7 6 0 -2.048247 -1.623217 0.747647 8 6 0 -1.301345 0.420717 -1.615499 9 8 0 0.264428 -1.941775 0.265964 10 7 0 2.807987 -1.456011 -0.454239 11 1 0 0.552384 1.633019 1.901974 12 1 0 -0.288518 3.037319 1.110385 13 1 0 -1.056346 1.407278 -2.010582 14 1 0 -2.380233 0.362090 -1.467385 15 1 0 -0.995065 -0.343629 -2.333506 16 1 0 -2.706792 -1.769964 -0.116385 17 1 0 -1.967906 -2.561037 1.293967 18 1 0 -2.497976 -0.841407 1.362672 19 1 0 2.805863 -0.502988 -0.826702 20 1 0 1.802989 -1.664900 -0.163187 21 1 0 3.427206 -1.504918 0.356412 22 1 0 3.129278 -2.115149 -1.164766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.420265 0.000000 3 O 2.242694 1.416352 0.000000 4 O 2.266091 2.194469 1.453060 0.000000 5 C 1.420725 2.279537 2.259147 1.444845 0.000000 6 C 2.425589 3.371209 3.543746 2.395518 1.544852 7 C 2.963537 4.195438 4.703678 3.767449 2.589072 8 C 2.420284 3.346081 3.058845 2.456925 1.516291 9 O 3.402444 4.021502 3.954049 2.610098 2.405936 10 N 4.803981 4.664478 3.914869 2.793270 3.794065 11 H 2.075879 1.094295 2.077290 2.573466 2.836496 12 H 2.067151 1.089540 2.029192 3.144406 3.143465 13 H 2.694573 3.267182 2.765292 2.636369 2.130273 14 H 2.643578 3.833429 3.875226 3.388202 2.151140 15 H 3.365915 4.213580 3.697905 2.795760 2.162146 16 H 3.461704 4.803303 5.171175 4.222961 2.929959 17 H 3.888917 4.997049 5.520548 4.492695 3.504792 18 H 2.568058 3.831748 4.632303 4.005092 2.753285 19 H 4.466261 4.157586 3.183327 2.262745 3.509313 20 H 4.109994 4.234736 3.720604 2.400298 3.055118 21 H 5.228163 4.918644 4.305490 3.376110 4.420490 22 H 5.627111 5.587117 4.748595 3.576729 4.481153 6 7 8 9 10 6 C 0.000000 7 C 1.490510 0.000000 8 C 2.548527 3.212475 0.000000 9 O 1.222865 2.383687 3.401899 0.000000 10 N 3.594825 5.005547 4.664466 2.687816 0.000000 11 H 3.504351 4.324214 4.156755 3.941902 4.492392 12 H 4.338413 4.994880 3.911888 5.080371 5.676831 13 H 3.473769 4.216111 1.090603 4.259490 5.055066 14 H 2.867890 2.992996 1.090585 3.912355 5.590133 15 H 2.747050 3.498578 1.092504 3.301158 4.385458 16 H 2.115977 1.096251 3.003616 3.000643 5.534031 17 H 2.126310 1.088313 4.219023 2.534480 5.204465 18 H 2.133635 1.091668 3.448824 3.169298 5.641998 19 H 3.740850 5.224545 4.283058 3.118159 1.023223 20 H 2.586709 3.957698 4.011970 1.621111 1.066943 21 H 4.145062 5.490687 5.473180 3.194087 1.021264 22 H 4.193068 5.541307 5.124861 3.206932 1.021048 11 12 13 14 15 11 H 0.000000 12 H 1.818183 0.000000 13 H 4.236398 3.603752 0.000000 14 H 4.644146 4.263452 1.772049 0.000000 15 H 4.923518 4.877541 1.781490 1.779577 0.000000 16 H 5.126041 5.519328 4.050533 2.545093 3.143258 17 H 4.930683 5.847703 5.243902 4.042246 4.361408 18 H 3.964634 4.471003 4.302757 3.077578 4.020977 19 H 4.133565 5.085398 4.468484 5.296643 4.091810 20 H 4.087195 5.301627 4.585514 4.827936 3.779570 21 H 4.527693 5.916671 5.846861 6.366970 5.304784 22 H 5.485803 6.588290 5.535553 6.048388 4.638366 16 17 18 19 20 16 H 0.000000 17 H 1.777876 0.000000 18 H 1.758815 1.800784 0.000000 19 H 5.700802 5.614416 5.747920 0.000000 20 H 4.511247 4.140774 4.637314 1.672138 0.000000 21 H 6.157899 5.576883 6.046535 1.670236 1.712792 22 H 5.939526 5.676748 6.298916 1.678675 1.721896 21 22 21 H 0.000000 22 H 1.665871 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.14D-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 8 0 -1.635534 -0.245538 -0.522841 2 6 0 -1.344040 -1.559321 -0.976885 3 8 0 -0.518522 -2.108712 0.034423 4 8 0 0.352510 -0.973099 0.285556 5 6 0 -0.581923 0.126744 0.354525 6 6 0 0.153789 1.362038 -0.210581 7 6 0 -0.676061 2.558373 -0.529564 8 6 0 -1.101030 0.347450 1.761989 9 8 0 1.367920 1.344385 -0.355398 10 7 0 3.117222 -0.656995 0.043068 11 1 0 -0.820074 -1.527826 -1.937067 12 1 0 -2.255266 -2.155465 -1.013984 13 1 0 -1.480398 -0.601142 2.143656 14 1 0 -1.916875 1.071104 1.752199 15 1 0 -0.306465 0.710452 2.418085 16 1 0 -0.996437 3.026732 0.408395 17 1 0 -0.092286 3.276793 -1.101845 18 1 0 -1.580870 2.264091 -1.064781 19 1 0 2.564783 -1.424811 0.433268 20 1 0 2.435863 0.147456 -0.121173 21 1 0 3.534988 -0.951273 -0.841155 22 1 0 3.857080 -0.385136 0.692101 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3592540 1.2499636 0.8314907 Leave Link 202 at Mon Aug 12 18:34:28 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.7122469773 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307209589 Hartrees. Nuclear repulsion after empirical dispersion term = 620.6815260184 Hartrees. Leave Link 301 at Mon Aug 12 18:34:28 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.37D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 18:34:40 2024, MaxMem= 262144000 cpu: 11.5 elap: 11.6 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 18:34:42 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000111 0.000285 0.001089 Ang= -0.13 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Aug 12 18:34:48 2024, MaxMem= 262144000 cpu: 6.3 elap: 6.3 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 950000000 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. E= -553.276762535182 DIIS: error= 1.69D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.276762535182 IErMin= 1 ErrMin= 1.69D-04 ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-05 BMatP= 1.76D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.69D-05 MaxDP=6.76D-03 OVMax= 1.15D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.65D-05 CP: 1.00D+00 E= -553.276790557327 Delta-E= -0.000028022145 Rises=F Damp=F DIIS: error= 4.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276790557327 IErMin= 2 ErrMin= 4.36D-05 ErrMax= 4.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-07 BMatP= 1.76D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-01 0.104D+01 Coeff: -0.375D-01 0.104D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.25D-06 MaxDP=5.77D-04 DE=-2.80D-05 OVMax= 3.04D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.56D-06 CP: 9.99D-01 1.03D+00 E= -553.276790137771 Delta-E= 0.000000419556 Rises=F Damp=F DIIS: error= 9.21D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -553.276790557327 IErMin= 2 ErrMin= 4.36D-05 ErrMax= 9.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-06 BMatP= 4.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.465D-01 0.679D+00 0.367D+00 Coeff: -0.465D-01 0.679D+00 0.367D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.60D-06 MaxDP=6.75D-04 DE= 4.20D-07 OVMax= 2.10D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.83D-06 CP: 1.00D+00 1.02D+00 5.71D-01 E= -553.276791050034 Delta-E= -0.000000912264 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276791050034 IErMin= 4 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-08 BMatP= 4.99D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.140D-01 0.183D+00 0.179D+00 0.652D+00 Coeff: -0.140D-01 0.183D+00 0.179D+00 0.652D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.93D-06 MaxDP=2.40D-04 DE=-9.12D-07 OVMax= 3.77D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.66D-07 CP: 1.00D+00 1.03D+00 5.81D-01 6.56D-01 E= -553.276791075849 Delta-E= -0.000000025815 Rises=F Damp=F DIIS: error= 2.41D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276791075849 IErMin= 5 ErrMin= 2.41D-06 ErrMax= 2.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-09 BMatP= 4.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.358D-02 0.406D-01 0.663D-01 0.355D+00 0.541D+00 Coeff: -0.358D-02 0.406D-01 0.663D-01 0.355D+00 0.541D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.50D-07 MaxDP=3.22D-05 DE=-2.58D-08 OVMax= 1.19D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 3.05D-07 CP: 1.00D+00 1.03D+00 6.00D-01 7.05D-01 7.81D-01 E= -553.276791079908 Delta-E= -0.000000004059 Rises=F Damp=F DIIS: error= 6.18D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276791079908 IErMin= 6 ErrMin= 6.18D-07 ErrMax= 6.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-10 BMatP= 5.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.184D-03-0.202D-02 0.103D-01 0.933D-01 0.224D+00 0.675D+00 Coeff: -0.184D-03-0.202D-02 0.103D-01 0.933D-01 0.224D+00 0.675D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.47D-07 MaxDP=2.16D-05 DE=-4.06D-09 OVMax= 4.13D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 8.43D-08 CP: 1.00D+00 1.03D+00 6.04D-01 7.26D-01 7.87D-01 CP: 7.94D-01 E= -553.276791080051 Delta-E= -0.000000000143 Rises=F Damp=F DIIS: error= 2.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276791080051 IErMin= 7 ErrMin= 2.96D-07 ErrMax= 2.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-11 BMatP= 2.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.268D-03-0.593D-02-0.110D-02 0.179D-01 0.732D-01 0.387D+00 Coeff-Com: 0.529D+00 Coeff: 0.268D-03-0.593D-02-0.110D-02 0.179D-01 0.732D-01 0.387D+00 Coeff: 0.529D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.40D-08 MaxDP=3.93D-06 DE=-1.43D-10 OVMax= 1.36D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.84D-08 CP: 1.00D+00 1.03D+00 6.04D-01 7.24D-01 7.96D-01 CP: 8.11D-01 6.43D-01 E= -553.276791080081 Delta-E= -0.000000000030 Rises=F Damp=F DIIS: error= 9.64D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.276791080081 IErMin= 8 ErrMin= 9.64D-08 ErrMax= 9.64D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.75D-12 BMatP= 5.36D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.153D-03-0.291D-02-0.146D-02 0.850D-03 0.172D-01 0.137D+00 Coeff-Com: 0.271D+00 0.578D+00 Coeff: 0.153D-03-0.291D-02-0.146D-02 0.850D-03 0.172D-01 0.137D+00 Coeff: 0.271D+00 0.578D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=8.83D-07 DE=-3.02D-11 OVMax= 4.99D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.03D+00 6.04D-01 7.24D-01 8.00D-01 CP: 8.19D-01 6.59D-01 7.86D-01 E= -553.276791080085 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.13D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.276791080085 IErMin= 9 ErrMin= 4.13D-08 ErrMax= 4.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-13 BMatP= 3.75D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.512D-04-0.811D-03-0.685D-03-0.224D-02-0.104D-02 0.237D-01 Coeff-Com: 0.824D-01 0.354D+00 0.545D+00 Coeff: 0.512D-04-0.811D-03-0.685D-03-0.224D-02-0.104D-02 0.237D-01 Coeff: 0.824D-01 0.354D+00 0.545D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.63D-09 MaxDP=6.49D-07 DE=-3.87D-12 OVMax= 2.54D-07 SCF Done: E(RB3LYP) = -553.276791080 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0036 KE= 5.512720251959D+02 PE=-2.525554635823D+03 EE= 8.003242935284D+02 Leave Link 502 at Mon Aug 12 18:37:31 2024, MaxMem= 262144000 cpu: 161.9 elap: 162.6 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 18:37:34 2024, MaxMem= 262144000 cpu: 3.9 elap: 3.9 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 18:37:35 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 18:38:20 2024, MaxMem= 262144000 cpu: 44.7 elap: 44.9 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.77689487D+00-3.07361501D-01-2.31072063D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000003108 -0.000032888 -0.000051454 2 6 -0.000061142 0.000068349 0.000020728 3 8 0.000048742 0.000020220 -0.000036969 4 8 0.000011334 -0.000087410 0.000018239 5 6 0.000020022 0.000047573 0.000115232 6 6 -0.000131495 -0.000141791 0.000152907 7 6 0.000026550 -0.000046948 -0.000110286 8 6 0.000006201 0.000005444 -0.000064140 9 8 0.000218922 0.000240474 -0.000113442 10 7 0.000188436 -0.000106749 0.000239913 11 1 0.000018160 -0.000047803 -0.000031036 12 1 -0.000024161 -0.000036754 -0.000021063 13 1 -0.000026271 -0.000032636 -0.000000770 14 1 0.000030190 -0.000000176 0.000025184 15 1 -0.000007186 0.000044125 0.000023263 16 1 0.000013798 0.000059864 0.000046375 17 1 0.000028520 0.000017674 -0.000026019 18 1 0.000044773 0.000002918 -0.000004254 19 1 -0.000075414 0.000063032 -0.000075922 20 1 -0.000321872 -0.000032608 -0.000008902 21 1 0.000017053 -0.000019151 -0.000047546 22 1 -0.000022051 0.000015242 -0.000050039 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321872 RMS 0.000086318 Leave Link 716 at Mon Aug 12 18:38:21 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000232242 RMS 0.000048621 Search for a local minimum. Step number 11 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .48621D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 4 6 7 8 9 10 11 DE= -3.03D-06 DEPred=-2.22D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 2.47D-02 DXNew= 7.8826D-01 7.4070D-02 Trust test= 1.36D+00 RLast= 2.47D-02 DXMaxT set to 4.69D-01 ITU= 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00188 0.00204 0.00342 0.00402 0.01228 Eigenvalues --- 0.01574 0.02109 0.02211 0.02477 0.04118 Eigenvalues --- 0.05605 0.05686 0.05865 0.06707 0.07421 Eigenvalues --- 0.07785 0.08457 0.09064 0.09919 0.10159 Eigenvalues --- 0.10585 0.11343 0.11683 0.11932 0.14904 Eigenvalues --- 0.15700 0.15944 0.16004 0.16070 0.16091 Eigenvalues --- 0.16267 0.16353 0.16825 0.17307 0.18394 Eigenvalues --- 0.20413 0.22734 0.25219 0.28343 0.28674 Eigenvalues --- 0.32743 0.34015 0.34594 0.34754 0.35013 Eigenvalues --- 0.35076 0.35152 0.35225 0.35393 0.35528 Eigenvalues --- 0.36475 0.37984 0.41796 0.42454 0.43786 Eigenvalues --- 0.44096 0.44585 0.45002 0.60291 0.99659 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 RFO step: Lambda=-4.30888775D-06. NNeg= 0 NGDIIS= 6 SimSw= 2.50D-01 Rises=F DC= -3.03D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3231062377D-02 NUsed= 6 OKEnD=F EnDIS=F InvSVX: RCond= 1.52D-04 Info= 0 Equed=N FErr= 5.98D-15 BErr= 1.94D-17 RFO-DIIS uses 2 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.10310 -1.10310 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00623385 RMS(Int)= 0.00002209 Iteration 2 RMS(Cart)= 0.00002467 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 ITry= 1 IFail=0 DXMaxC= 2.17D-02 DCOld= 1.00D+10 DXMaxT= 4.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68391 -0.00004 0.00065 -0.00015 0.00050 2.68441 R2 2.68478 -0.00008 -0.00041 -0.00019 -0.00060 2.68418 R3 2.67652 0.00003 0.00085 -0.00001 0.00084 2.67736 R4 2.06792 -0.00000 -0.00022 0.00001 -0.00020 2.06771 R5 2.05893 -0.00003 -0.00000 -0.00005 -0.00005 2.05889 R6 2.74588 0.00002 0.00027 -0.00015 0.00013 2.74601 R7 2.73036 0.00000 -0.00112 0.00004 -0.00108 2.72928 R8 2.91935 -0.00005 -0.00007 -0.00008 -0.00015 2.91920 R9 2.86537 0.00002 0.00015 0.00015 0.00029 2.86567 R10 2.81666 -0.00014 0.00022 -0.00040 -0.00018 2.81648 R11 2.31088 -0.00009 -0.00001 -0.00002 -0.00003 2.31085 R12 2.07161 -0.00005 -0.00007 -0.00008 -0.00015 2.07146 R13 2.05661 -0.00003 -0.00007 -0.00006 -0.00013 2.05649 R14 2.06295 -0.00002 0.00012 -0.00001 0.00010 2.06306 R15 2.06094 -0.00004 0.00007 -0.00009 -0.00002 2.06092 R16 2.06091 -0.00003 -0.00009 -0.00001 -0.00010 2.06080 R17 2.06453 -0.00005 0.00007 -0.00011 -0.00004 2.06450 R18 3.06346 -0.00023 -0.00159 -0.00252 -0.00411 3.05934 R19 1.93361 0.00009 0.00005 0.00012 0.00016 1.93378 R20 2.01623 0.00007 0.00008 0.00039 0.00047 2.01670 R21 1.92991 -0.00003 0.00007 -0.00007 0.00001 1.92992 R22 1.92950 0.00002 0.00002 -0.00000 0.00002 1.92952 A1 1.86253 -0.00001 0.00025 -0.00030 -0.00007 1.86245 A2 1.82365 0.00003 -0.00007 0.00022 0.00014 1.82379 A3 1.93067 -0.00002 -0.00056 -0.00012 -0.00069 1.92999 A4 1.92342 -0.00003 0.00030 -0.00017 0.00013 1.92356 A5 1.93757 -0.00004 0.00017 -0.00030 -0.00013 1.93744 A6 1.87500 0.00001 -0.00042 0.00020 -0.00022 1.87478 A7 1.96744 0.00004 0.00055 0.00018 0.00073 1.96817 A8 1.74126 -0.00003 0.00003 -0.00008 -0.00005 1.74121 A9 1.78798 -0.00002 -0.00079 -0.00018 -0.00098 1.78701 A10 1.82417 0.00004 0.00003 0.00028 0.00030 1.82448 A11 1.91432 0.00003 -0.00067 0.00028 -0.00040 1.91392 A12 1.93636 -0.00004 0.00036 -0.00023 0.00013 1.93649 A13 1.85795 -0.00003 -0.00012 -0.00012 -0.00024 1.85771 A14 1.95683 0.00002 0.00051 0.00008 0.00059 1.95742 A15 1.96730 -0.00001 -0.00013 -0.00023 -0.00036 1.96694 A16 2.04310 0.00003 0.00068 -0.00019 0.00048 2.04358 A17 2.09973 -0.00010 -0.00059 -0.00010 -0.00069 2.09904 A18 2.14007 0.00008 -0.00002 0.00020 0.00018 2.14026 A19 1.89918 0.00002 0.00008 0.00040 0.00048 1.89966 A20 1.92168 -0.00003 -0.00028 -0.00005 -0.00033 1.92135 A21 1.92838 -0.00006 -0.00029 -0.00053 -0.00082 1.92756 A22 1.90143 0.00003 0.00080 0.00022 0.00102 1.90246 A23 1.86756 0.00000 -0.00020 -0.00013 -0.00033 1.86723 A24 1.94414 0.00003 -0.00008 0.00011 0.00003 1.94417 A25 1.89371 0.00004 0.00027 0.00013 0.00040 1.89411 A26 1.92235 -0.00005 -0.00081 -0.00009 -0.00090 1.92145 A27 1.93565 0.00001 0.00058 -0.00005 0.00052 1.93618 A28 1.89659 0.00000 0.00032 -0.00010 0.00022 1.89681 A29 1.90903 -0.00002 -0.00038 0.00003 -0.00035 1.90868 A30 1.90603 0.00002 0.00002 0.00008 0.00010 1.90613 A31 2.27525 0.00015 0.00153 0.00103 0.00256 2.27781 A32 1.85427 -0.00011 -0.00049 -0.00044 -0.00092 1.85335 A33 1.91219 0.00006 0.00008 0.00052 0.00059 1.91279 A34 1.92688 -0.00003 -0.00066 -0.00042 -0.00108 1.92580 A35 1.92326 0.00010 0.00029 0.00066 0.00094 1.92421 A36 1.93889 -0.00003 0.00056 -0.00040 0.00016 1.93905 A37 1.90780 0.00001 0.00020 0.00008 0.00029 1.90809 A38 3.11805 0.00002 -0.00173 -0.00209 -0.00382 3.11424 A39 3.15595 -0.00004 0.00023 -0.00072 -0.00050 3.15545 D1 0.42841 -0.00001 -0.00488 0.00005 -0.00483 0.42358 D2 -1.65786 0.00003 -0.00476 0.00034 -0.00441 -1.66227 D3 2.43789 0.00001 -0.00528 0.00032 -0.00496 2.43293 D4 0.07950 0.00002 0.00587 0.00002 0.00589 0.08539 D5 2.06547 0.00001 0.00545 0.00014 0.00560 2.07106 D6 -2.03298 -0.00000 0.00505 -0.00012 0.00494 -2.02804 D7 -0.75085 0.00001 0.00193 -0.00015 0.00178 -0.74907 D8 1.33077 -0.00002 0.00131 -0.00033 0.00098 1.33175 D9 -2.79402 0.00002 0.00182 -0.00016 0.00166 -2.79235 D10 0.79388 -0.00003 0.00187 -0.00005 0.00181 0.79569 D11 -0.54150 -0.00001 -0.00478 -0.00007 -0.00485 -0.54635 D12 -2.56705 -0.00006 -0.00398 -0.00045 -0.00444 -2.57148 D13 1.55734 -0.00003 -0.00405 -0.00013 -0.00419 1.55315 D14 0.94967 -0.00002 0.00015 -0.00312 -0.00297 0.94670 D15 -2.21690 -0.00004 0.00309 -0.00695 -0.00386 -2.22076 D16 2.91376 0.00002 -0.00019 -0.00273 -0.00292 2.91084 D17 -0.25281 -0.00000 0.00275 -0.00656 -0.00381 -0.25662 D18 -1.21715 0.00001 0.00028 -0.00286 -0.00258 -1.21973 D19 1.89947 -0.00001 0.00322 -0.00669 -0.00347 1.89600 D20 1.12333 -0.00000 0.00472 -0.00129 0.00343 1.12677 D21 -0.95066 0.00001 0.00464 -0.00119 0.00345 -0.94722 D22 -3.06271 0.00001 0.00478 -0.00120 0.00357 -3.05914 D23 -0.90897 -0.00003 0.00413 -0.00154 0.00260 -0.90638 D24 -2.98297 -0.00003 0.00405 -0.00144 0.00261 -2.98036 D25 1.18817 -0.00002 0.00419 -0.00145 0.00274 1.19090 D26 -3.00522 0.00001 0.00402 -0.00127 0.00274 -3.00248 D27 1.20397 0.00001 0.00394 -0.00118 0.00276 1.20673 D28 -0.90808 0.00002 0.00407 -0.00118 0.00288 -0.90520 D29 1.26066 -0.00006 -0.00502 -0.00421 -0.00923 1.25142 D30 -2.93971 -0.00002 -0.00416 -0.00373 -0.00789 -2.94760 D31 -0.78488 -0.00004 -0.00465 -0.00400 -0.00865 -0.79353 D32 -1.85533 -0.00003 -0.00802 -0.00029 -0.00831 -1.86364 D33 0.22749 0.00000 -0.00716 0.00020 -0.00697 0.22052 D34 2.38231 -0.00001 -0.00765 -0.00007 -0.00772 2.37459 D35 0.06839 0.00001 -0.00292 0.00213 -0.00079 0.06759 D36 -3.09962 -0.00001 0.00019 -0.00192 -0.00173 -3.10135 D37 -0.08274 -0.00004 0.00399 0.00403 0.00802 -0.07472 D38 1.98182 0.00001 0.00347 0.00404 0.00751 1.98933 D39 -2.17340 0.00006 0.00495 0.00490 0.00986 -2.16354 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.021712 0.001800 NO RMS Displacement 0.006233 0.001200 NO Predicted change in Energy=-2.154384D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 18:40:01 2024, MaxMem= 262144000 cpu: 100.1 elap: 100.5 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.056600 1.166624 0.674445 2 6 0 0.038059 2.008879 1.006446 3 8 0 0.890599 1.944285 -0.123299 4 8 0 0.832793 0.517845 -0.394417 5 6 0 -0.580696 0.239840 -0.291030 6 6 0 -0.704289 -1.196978 0.262685 7 6 0 -2.046957 -1.623790 0.748906 8 6 0 -1.297292 0.420259 -1.615245 9 8 0 0.265377 -1.942029 0.265287 10 7 0 2.807150 -1.459282 -0.455851 11 1 0 0.546886 1.642755 1.903269 12 1 0 -0.297062 3.041020 1.103518 13 1 0 -1.050192 1.405823 -2.011472 14 1 0 -2.376350 0.363491 -1.468046 15 1 0 -0.991461 -0.345346 -2.332072 16 1 0 -2.708840 -1.760965 -0.114044 17 1 0 -1.967211 -2.565971 1.287622 18 1 0 -2.492089 -0.845422 1.371689 19 1 0 2.804707 -0.502914 -0.819884 20 1 0 1.802122 -1.669482 -0.164931 21 1 0 3.428457 -1.516408 0.352667 22 1 0 3.126047 -2.111510 -1.173808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.420527 0.000000 3 O 2.243376 1.416799 0.000000 4 O 2.265654 2.194812 1.453127 0.000000 5 C 1.420406 2.279429 2.257870 1.444275 0.000000 6 C 2.424929 3.373689 3.544035 2.394791 1.544772 7 C 2.961884 4.196415 4.703311 3.766530 2.589305 8 C 2.420264 3.343671 3.055393 2.457073 1.516445 9 O 3.402757 4.026247 3.955419 2.609244 2.405386 10 N 4.806404 4.672720 3.920208 2.794797 3.793637 11 H 2.075543 1.094187 2.077508 2.574205 2.838056 12 H 2.067453 1.089515 2.029395 3.144327 3.141945 13 H 2.696555 3.264321 2.760762 2.636096 2.130696 14 H 2.641407 3.828809 3.870427 3.387492 2.150588 15 H 3.365923 4.212836 3.696381 2.797768 2.162643 16 H 3.452881 4.797153 5.165746 4.220753 2.926353 17 H 3.890689 5.002941 5.522697 4.492127 3.505302 18 H 2.568094 3.831720 4.632497 4.004057 2.756057 19 H 4.464310 4.159197 3.183995 2.260844 3.506041 20 H 4.113434 4.244335 3.727187 2.403469 3.056016 21 H 5.236214 4.934559 4.317831 3.381389 4.424033 22 H 5.626432 5.591670 4.748712 3.574908 4.477509 6 7 8 9 10 6 C 0.000000 7 C 1.490414 0.000000 8 C 2.548279 3.213929 0.000000 9 O 1.222850 2.383706 3.399815 0.000000 10 N 3.593787 5.004084 4.660827 2.685832 0.000000 11 H 3.510134 4.327920 4.156373 3.951318 4.505205 12 H 4.339753 4.994830 3.906471 5.084264 5.685110 13 H 3.473616 4.218030 1.090592 4.257050 5.050532 14 H 2.868149 2.995440 1.090531 3.911341 5.587102 15 H 2.745998 3.498701 1.092485 3.297774 4.380696 16 H 2.116183 1.096170 3.000635 3.003772 5.534798 17 H 2.125938 1.088246 4.218175 2.533560 5.201825 18 H 2.133005 1.091723 3.457060 3.167064 5.639030 19 H 3.737209 5.220738 4.279163 3.113975 1.023310 20 H 2.586158 3.956335 4.009587 1.618936 1.067193 21 H 4.146050 5.490783 5.473213 3.192783 1.021268 22 H 4.191820 5.540277 5.115725 3.206735 1.021057 11 12 13 14 15 11 H 0.000000 12 H 1.818515 0.000000 13 H 4.234619 3.597809 0.000000 14 H 4.641939 4.255060 1.772135 0.000000 15 H 4.925157 4.873698 1.781243 1.779581 0.000000 16 H 5.123926 5.509827 4.047209 2.541100 3.142136 17 H 4.940960 5.853344 5.244053 4.042629 4.357229 18 H 3.963455 4.471519 4.311954 3.088521 4.027382 19 H 4.137296 5.087230 4.463564 5.292837 4.089306 20 H 4.101706 5.310778 4.582893 4.826045 3.775438 21 H 4.548421 5.934089 5.846955 6.367480 5.302347 22 H 5.496815 6.591847 5.523973 6.040578 4.627610 16 17 18 19 20 16 H 0.000000 17 H 1.778402 0.000000 18 H 1.758580 1.800792 0.000000 19 H 5.699132 5.609722 5.742503 0.000000 20 H 4.512176 4.137810 4.634708 1.671832 0.000000 21 H 6.159874 5.575748 6.044956 1.670662 1.713566 22 H 5.940698 5.675073 6.296505 1.678124 1.722207 21 22 21 H 0.000000 22 H 1.666050 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.86D-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 8 0 -1.639764 -0.221655 -0.521152 2 6 0 -1.371887 -1.541227 -0.973777 3 8 0 -0.548954 -2.101672 0.034193 4 8 0 0.340031 -0.978621 0.279225 5 6 0 -0.578718 0.133245 0.353938 6 6 0 0.172261 1.359572 -0.210396 7 6 0 -0.641816 2.567039 -0.527633 8 6 0 -1.090600 0.358299 1.763524 9 8 0 1.386066 1.326090 -0.355024 10 7 0 3.110153 -0.694930 0.040825 11 1 0 -0.852899 -1.519593 -1.936807 12 1 0 -2.292582 -2.122995 -1.003955 13 1 0 -1.479502 -0.586147 2.145844 14 1 0 -1.898108 1.091194 1.756283 15 1 0 -0.290183 0.711712 2.417707 16 1 0 -0.963552 3.033629 0.410646 17 1 0 -0.046246 3.281425 -1.092638 18 1 0 -1.546280 2.285307 -1.070247 19 1 0 2.544882 -1.457566 0.422949 20 1 0 2.440002 0.119525 -0.121847 21 1 0 3.529928 -0.989098 -0.842488 22 1 0 3.848990 -0.437592 0.696916 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3611527 1.2483697 0.8311212 Leave Link 202 at Mon Aug 12 18:40:02 2024, MaxMem= 262144000 cpu: 1.0 elap: 1.0 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.7233183872 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307208285 Hartrees. Nuclear repulsion after empirical dispersion term = 620.6925975587 Hartrees. Leave Link 301 at Mon Aug 12 18:40:03 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.37D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 18:40:15 2024, MaxMem= 262144000 cpu: 11.5 elap: 11.5 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 18:40:16 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999977 -0.000412 -0.000698 0.006673 Ang= -0.77 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= -553.345998837473 Leave Link 401 at Mon Aug 12 18:40:33 2024, MaxMem= 262144000 cpu: 16.9 elap: 17.0 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.276714450259 DIIS: error= 4.44D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.276714450259 IErMin= 1 ErrMin= 4.44D-04 ErrMax= 4.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.99D-05 BMatP= 4.99D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.44D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.05D-04 MaxDP=8.77D-03 OVMax= 1.96D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.05D-04 CP: 1.00D+00 E= -553.276792007375 Delta-E= -0.000077557117 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276792007375 IErMin= 2 ErrMin= 6.11D-05 ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-06 BMatP= 4.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.417D-01 0.104D+01 Coeff: -0.417D-01 0.104D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=6.04D-04 DE=-7.76D-05 OVMax= 5.17D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.65D-05 CP: 1.00D+00 1.00D+00 E= -553.276791030726 Delta-E= 0.000000976650 Rises=F Damp=F DIIS: error= 1.33D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -553.276792007375 IErMin= 2 ErrMin= 6.11D-05 ErrMax= 1.33D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-06 BMatP= 1.20D-06 IDIUse=3 WtCom= 4.64D-01 WtEn= 5.36D-01 Coeff-Com: -0.469D-01 0.686D+00 0.361D+00 Coeff-En: 0.000D+00 0.646D+00 0.354D+00 Coeff: -0.218D-01 0.665D+00 0.357D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.87D-06 MaxDP=7.93D-04 DE= 9.77D-07 OVMax= 3.41D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.05D-06 CP: 1.00D+00 9.92D-01 6.52D-01 E= -553.276793359947 Delta-E= -0.000002329221 Rises=F Damp=F DIIS: error= 2.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276793359947 IErMin= 4 ErrMin= 2.12D-05 ErrMax= 2.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-07 BMatP= 1.20D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.166D-01 0.201D+00 0.183D+00 0.632D+00 Coeff: -0.166D-01 0.201D+00 0.183D+00 0.632D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.22D-06 MaxDP=4.65D-04 DE=-2.33D-06 OVMax= 5.88D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.65D-06 CP: 1.00D+00 1.00D+00 6.28D-01 6.81D-01 E= -553.276793423542 Delta-E= -0.000000063595 Rises=F Damp=F DIIS: error= 4.30D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276793423542 IErMin= 5 ErrMin= 4.30D-06 ErrMax= 4.30D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-08 BMatP= 1.01D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.277D-02 0.176D-01 0.536D-01 0.349D+00 0.582D+00 Coeff: -0.277D-02 0.176D-01 0.536D-01 0.349D+00 0.582D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.41D-07 MaxDP=3.75D-05 DE=-6.36D-08 OVMax= 2.08D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.86D-07 CP: 1.00D+00 1.00D+00 6.43D-01 7.06D-01 8.54D-01 E= -553.276793433834 Delta-E= -0.000000010293 Rises=F Damp=F DIIS: error= 1.44D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276793433834 IErMin= 6 ErrMin= 1.44D-06 ErrMax= 1.44D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 1.45D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.881D-04-0.102D-01 0.108D-01 0.127D+00 0.303D+00 0.570D+00 Coeff: 0.881D-04-0.102D-01 0.108D-01 0.127D+00 0.303D+00 0.570D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.73D-07 MaxDP=3.99D-05 DE=-1.03D-08 OVMax= 8.01D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.76D-07 CP: 1.00D+00 1.00D+00 6.52D-01 7.34D-01 8.54D-01 CP: 6.39D-01 E= -553.276793434684 Delta-E= -0.000000000849 Rises=F Damp=F DIIS: error= 5.54D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276793434684 IErMin= 7 ErrMin= 5.54D-07 ErrMax= 5.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.363D-03-0.826D-02-0.248D-03 0.324D-01 0.101D+00 0.319D+00 Coeff-Com: 0.556D+00 Coeff: 0.363D-03-0.826D-02-0.248D-03 0.324D-01 0.101D+00 0.319D+00 Coeff: 0.556D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.07D-08 MaxDP=4.86D-06 DE=-8.49D-10 OVMax= 2.23D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.95D-08 CP: 1.00D+00 1.00D+00 6.53D-01 7.37D-01 8.55D-01 CP: 6.61D-01 7.03D-01 E= -553.276793434805 Delta-E= -0.000000000121 Rises=F Damp=F DIIS: error= 1.31D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.276793434805 IErMin= 8 ErrMin= 1.31D-07 ErrMax= 1.31D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.96D-12 BMatP= 1.60D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-03-0.281D-02-0.116D-02 0.188D-02 0.135D-01 0.832D-01 Coeff-Com: 0.232D+00 0.673D+00 Coeff: 0.161D-03-0.281D-02-0.116D-02 0.188D-02 0.135D-01 0.832D-01 Coeff: 0.232D+00 0.673D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=2.77D-06 DE=-1.21D-10 OVMax= 7.14D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 1.00D+00 1.00D+00 6.53D-01 7.36D-01 8.61D-01 CP: 6.76D-01 7.12D-01 8.67D-01 E= -553.276793434810 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 6.02D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.276793434810 IErMin= 9 ErrMin= 6.02D-08 ErrMax= 6.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-12 BMatP= 7.96D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-04-0.606D-03-0.540D-03-0.225D-02-0.319D-02 0.110D-01 Coeff-Com: 0.652D-01 0.365D+00 0.565D+00 Coeff: 0.476D-04-0.606D-03-0.540D-03-0.225D-02-0.319D-02 0.110D-01 Coeff: 0.652D-01 0.365D+00 0.565D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.78D-09 MaxDP=6.64D-07 DE=-5.46D-12 OVMax= 4.88D-07 SCF Done: E(RB3LYP) = -553.276793435 A.U. after 9 cycles NFock= 9 Conv=0.88D-08 -V/T= 2.0036 KE= 5.512731597518D+02 PE=-2.525577546665D+03 EE= 8.003349959200D+02 Leave Link 502 at Mon Aug 12 18:43:18 2024, MaxMem= 262144000 cpu: 164.2 elap: 165.0 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 18:43:22 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 18:43:23 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 18:44:09 2024, MaxMem= 262144000 cpu: 46.1 elap: 46.3 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.77036400D+00-3.41425061D-01-2.18153688D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000051483 0.000201217 0.000011228 2 6 -0.000014313 -0.000025449 -0.000141930 3 8 -0.000046468 0.000020454 0.000104433 4 8 0.000128028 0.000056164 -0.000015588 5 6 -0.000158248 -0.000227367 0.000084471 6 6 -0.000136232 -0.000109996 -0.000038806 7 6 0.000110944 0.000002810 -0.000049444 8 6 0.000041932 -0.000008279 -0.000054780 9 8 0.000145801 0.000059881 -0.000036851 10 7 0.000156264 -0.000027138 0.000062834 11 1 0.000038135 0.000000785 0.000006552 12 1 0.000005657 -0.000018927 0.000011812 13 1 -0.000039187 -0.000008093 0.000035697 14 1 -0.000005638 0.000011310 -0.000026028 15 1 0.000006949 0.000015089 0.000034671 16 1 0.000000966 0.000041605 0.000040613 17 1 -0.000018375 -0.000010397 -0.000011134 18 1 0.000023432 -0.000002044 -0.000002736 19 1 -0.000044559 0.000057845 0.000005080 20 1 -0.000212120 0.000017111 0.000031289 21 1 -0.000017435 -0.000013933 -0.000059648 22 1 -0.000017015 -0.000032649 0.000008264 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227367 RMS 0.000073577 Leave Link 716 at Mon Aug 12 18:44:10 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000140664 RMS 0.000040874 Search for a local minimum. Step number 12 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .40874D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 4 6 7 8 9 10 11 12 DE= -2.35D-06 DEPred=-2.15D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.24D-02 DXNew= 7.8826D-01 9.7110D-02 Trust test= 1.09D+00 RLast= 3.24D-02 DXMaxT set to 4.69D-01 ITU= 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00149 0.00193 0.00344 0.00400 0.01180 Eigenvalues --- 0.01650 0.02186 0.02220 0.02478 0.04072 Eigenvalues --- 0.05381 0.05609 0.05852 0.06197 0.07450 Eigenvalues --- 0.07787 0.08455 0.09162 0.10114 0.10256 Eigenvalues --- 0.10704 0.11451 0.11751 0.11981 0.14962 Eigenvalues --- 0.15806 0.15990 0.16009 0.16068 0.16111 Eigenvalues --- 0.16313 0.16396 0.16961 0.17118 0.19520 Eigenvalues --- 0.20563 0.22754 0.25147 0.28365 0.28743 Eigenvalues --- 0.32790 0.34057 0.34608 0.34750 0.35024 Eigenvalues --- 0.35077 0.35161 0.35223 0.35385 0.35639 Eigenvalues --- 0.36524 0.39503 0.42295 0.42859 0.43565 Eigenvalues --- 0.44095 0.44890 0.45833 0.61195 0.98909 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 RFO step: Lambda=-2.10758553D-06. NNeg= 0 NGDIIS= 7 SimSw= 2.50D-01 Rises=F DC= -2.35D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2291627514D-02 NUsed= 7 OKEnD=F EnDIS=F InvSVX: RCond= 1.83D-06 Info= 0 Equed=N FErr= 4.86D-13 BErr= 5.56D-17 DidBck=F Rises=F RFO-DIIS coefs: 1.82740 -0.51130 -0.60813 0.14029 0.13835 RFO-DIIS coefs: 0.10802 -0.09463 Iteration 1 RMS(Cart)= 0.00568382 RMS(Int)= 0.00002449 Iteration 2 RMS(Cart)= 0.00002568 RMS(Int)= 0.00000195 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000195 ITry= 1 IFail=0 DXMaxC= 2.53D-02 DCOld= 1.00D+10 DXMaxT= 4.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68441 -0.00003 0.00006 0.00013 0.00019 2.68460 R2 2.68418 0.00009 -0.00058 0.00041 -0.00016 2.68401 R3 2.67736 -0.00010 0.00049 -0.00039 0.00010 2.67746 R4 2.06771 0.00002 -0.00003 -0.00001 -0.00004 2.06767 R5 2.05889 -0.00002 -0.00016 0.00011 -0.00005 2.05883 R6 2.74601 0.00001 -0.00003 0.00005 0.00001 2.74602 R7 2.72928 0.00013 -0.00053 0.00042 -0.00011 2.72917 R8 2.91920 -0.00000 -0.00011 0.00006 -0.00006 2.91914 R9 2.86567 0.00001 0.00022 0.00007 0.00029 2.86596 R10 2.81648 -0.00012 -0.00058 0.00020 -0.00038 2.81609 R11 2.31085 -0.00003 -0.00011 0.00012 0.00001 2.31086 R12 2.07146 -0.00004 -0.00027 0.00013 -0.00015 2.07132 R13 2.05649 0.00000 -0.00010 0.00006 -0.00004 2.05644 R14 2.06306 -0.00001 -0.00005 0.00010 0.00005 2.06311 R15 2.06092 -0.00003 -0.00013 0.00007 -0.00006 2.06086 R16 2.06080 0.00000 -0.00013 0.00010 -0.00003 2.06078 R17 2.06450 -0.00003 -0.00017 0.00009 -0.00008 2.06442 R18 3.05934 -0.00014 -0.00467 0.00016 -0.00451 3.05484 R19 1.93378 0.00005 0.00030 -0.00014 0.00017 1.93394 R20 2.01670 0.00006 0.00052 0.00014 0.00066 2.01737 R21 1.92992 -0.00006 -0.00012 0.00000 -0.00012 1.92980 R22 1.92952 0.00001 0.00008 -0.00008 0.00000 1.92952 A1 1.86245 0.00000 -0.00026 0.00039 0.00015 1.86260 A2 1.82379 0.00005 -0.00007 0.00019 0.00012 1.82391 A3 1.92999 0.00002 -0.00032 0.00023 -0.00009 1.92989 A4 1.92356 -0.00002 -0.00036 0.00052 0.00016 1.92372 A5 1.93744 -0.00004 -0.00022 -0.00013 -0.00035 1.93709 A6 1.87478 -0.00001 0.00013 -0.00020 -0.00006 1.87471 A7 1.96817 -0.00000 0.00077 -0.00056 0.00021 1.96838 A8 1.74121 0.00002 -0.00013 0.00008 -0.00006 1.74116 A9 1.78701 -0.00000 -0.00081 0.00072 -0.00009 1.78691 A10 1.82448 -0.00005 0.00042 -0.00062 -0.00020 1.82428 A11 1.91392 0.00010 0.00067 0.00042 0.00109 1.91501 A12 1.93649 -0.00001 -0.00033 0.00034 0.00001 1.93650 A13 1.85771 0.00002 -0.00018 -0.00003 -0.00020 1.85751 A14 1.95742 0.00000 0.00027 -0.00038 -0.00011 1.95731 A15 1.96694 -0.00005 -0.00074 0.00020 -0.00054 1.96640 A16 2.04358 0.00002 0.00038 0.00009 0.00046 2.04405 A17 2.09904 -0.00008 -0.00063 -0.00022 -0.00086 2.09818 A18 2.14026 0.00006 0.00027 0.00014 0.00041 2.14066 A19 1.89966 0.00002 0.00001 0.00037 0.00038 1.90004 A20 1.92135 0.00003 -0.00021 0.00040 0.00019 1.92154 A21 1.92756 -0.00004 -0.00063 -0.00005 -0.00068 1.92688 A22 1.90246 -0.00001 0.00078 -0.00025 0.00053 1.90299 A23 1.86723 -0.00001 -0.00012 -0.00031 -0.00043 1.86680 A24 1.94417 0.00000 0.00018 -0.00017 0.00002 1.94419 A25 1.89411 -0.00001 0.00031 -0.00029 0.00002 1.89413 A26 1.92145 0.00005 -0.00085 0.00074 -0.00011 1.92134 A27 1.93618 -0.00003 0.00046 -0.00037 0.00009 1.93627 A28 1.89681 -0.00003 0.00011 -0.00026 -0.00015 1.89666 A29 1.90868 0.00003 -0.00020 0.00024 0.00004 1.90872 A30 1.90613 -0.00000 0.00017 -0.00007 0.00011 1.90623 A31 2.27781 -0.00004 0.00256 -0.00151 0.00105 2.27885 A32 1.85335 -0.00006 -0.00119 0.00046 -0.00073 1.85262 A33 1.91279 0.00002 0.00064 -0.00008 0.00055 1.91334 A34 1.92580 0.00005 -0.00094 0.00058 -0.00035 1.92545 A35 1.92421 0.00004 0.00115 -0.00036 0.00078 1.92499 A36 1.93905 -0.00004 -0.00010 -0.00016 -0.00026 1.93880 A37 1.90809 -0.00000 0.00042 -0.00041 0.00000 1.90809 A38 3.11424 0.00002 -0.00122 0.00138 0.00016 3.11440 A39 3.15545 -0.00001 -0.00261 0.00127 -0.00134 3.15411 D1 0.42358 0.00001 -0.00170 0.00005 -0.00165 0.42193 D2 -1.66227 0.00002 -0.00124 -0.00002 -0.00126 -1.66354 D3 2.43293 0.00002 -0.00175 0.00016 -0.00159 2.43134 D4 0.08539 -0.00002 0.00247 -0.00056 0.00191 0.08730 D5 2.07106 0.00002 0.00278 -0.00072 0.00206 2.07312 D6 -2.02804 0.00002 0.00208 0.00008 0.00216 -2.02588 D7 -0.74907 -0.00001 0.00017 0.00060 0.00076 -0.74831 D8 1.33175 0.00002 -0.00037 0.00091 0.00055 1.33230 D9 -2.79235 -0.00002 0.00055 -0.00000 0.00055 -2.79181 D10 0.79569 -0.00002 0.00116 -0.00067 0.00050 0.79619 D11 -0.54635 0.00004 -0.00234 0.00085 -0.00150 -0.54784 D12 -2.57148 -0.00006 -0.00321 0.00067 -0.00255 -2.57403 D13 1.55315 -0.00000 -0.00234 0.00067 -0.00167 1.55149 D14 0.94670 0.00000 -0.00430 0.00025 -0.00405 0.94266 D15 -2.22076 0.00001 -0.00361 0.00019 -0.00341 -2.22417 D16 2.91084 -0.00000 -0.00358 -0.00029 -0.00387 2.90697 D17 -0.25662 0.00000 -0.00289 -0.00035 -0.00324 -0.25986 D18 -1.21973 -0.00002 -0.00384 -0.00065 -0.00449 -1.22421 D19 1.89600 -0.00001 -0.00315 -0.00071 -0.00385 1.89214 D20 1.12677 -0.00007 0.00010 -0.00100 -0.00090 1.12586 D21 -0.94722 -0.00006 0.00028 -0.00094 -0.00066 -0.94788 D22 -3.05914 -0.00006 0.00033 -0.00111 -0.00078 -3.05992 D23 -0.90638 0.00001 -0.00039 -0.00021 -0.00059 -0.90697 D24 -2.98036 0.00002 -0.00020 -0.00015 -0.00035 -2.98071 D25 1.19090 0.00001 -0.00015 -0.00032 -0.00047 1.19043 D26 -3.00248 0.00002 0.00018 -0.00005 0.00013 -3.00235 D27 1.20673 0.00003 0.00036 0.00001 0.00037 1.20710 D28 -0.90520 0.00002 0.00041 -0.00016 0.00025 -0.90494 D29 1.25142 -0.00004 -0.00543 -0.00100 -0.00643 1.24499 D30 -2.94760 -0.00001 -0.00460 -0.00084 -0.00543 -2.95303 D31 -0.79353 -0.00001 -0.00494 -0.00080 -0.00574 -0.79927 D32 -1.86364 -0.00004 -0.00613 -0.00093 -0.00706 -1.87070 D33 0.22052 -0.00002 -0.00530 -0.00077 -0.00606 0.21446 D34 2.37459 -0.00002 -0.00563 -0.00074 -0.00637 2.36822 D35 0.06759 0.00003 -0.00036 0.00068 0.00031 0.06791 D36 -3.10135 0.00003 0.00037 0.00061 0.00098 -3.10036 D37 -0.07472 0.00001 0.01021 0.00008 0.01028 -0.06444 D38 1.98933 0.00002 0.01024 0.00065 0.01089 2.00022 D39 -2.16354 0.00000 0.01140 -0.00046 0.01094 -2.15260 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.025335 0.001800 NO RMS Displacement 0.005684 0.001200 NO Predicted change in Energy=-9.566963D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 18:45:49 2024, MaxMem= 262144000 cpu: 98.2 elap: 98.6 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.058591 1.167041 0.673611 2 6 0 0.034242 2.011834 1.005613 3 8 0 0.889314 1.945590 -0.122186 4 8 0 0.833328 0.518505 -0.390310 5 6 0 -0.580182 0.239765 -0.290022 6 6 0 -0.703911 -1.197265 0.263028 7 6 0 -2.045686 -1.623999 0.751160 8 6 0 -1.293756 0.419064 -1.616198 9 8 0 0.265999 -1.942011 0.263878 10 7 0 2.806050 -1.461106 -0.457032 11 1 0 0.541942 1.648551 1.904202 12 1 0 -0.302418 3.043753 1.099355 13 1 0 -1.046743 1.404745 -2.012096 14 1 0 -2.373091 0.361416 -1.471501 15 1 0 -0.985500 -0.346419 -2.332049 16 1 0 -2.711194 -1.754113 -0.109996 17 1 0 -1.966336 -2.569314 1.284370 18 1 0 -2.486475 -0.847909 1.379892 19 1 0 2.806067 -0.500730 -0.810616 20 1 0 1.800338 -1.670549 -0.166641 21 1 0 3.429104 -1.529814 0.349158 22 1 0 3.120655 -2.106308 -1.183185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.420629 0.000000 3 O 2.243606 1.416851 0.000000 4 O 2.265367 2.194806 1.453134 0.000000 5 C 1.420319 2.279565 2.257748 1.444217 0.000000 6 C 2.425761 3.375592 3.544614 2.394539 1.544742 7 C 2.961465 4.196443 4.703076 3.765899 2.589475 8 C 2.420330 3.342811 3.054201 2.457066 1.516600 9 O 3.404207 4.029489 3.956136 2.608441 2.404782 10 N 4.808426 4.677987 3.923210 2.795522 3.793075 11 H 2.075551 1.094165 2.077294 2.574237 2.838743 12 H 2.067632 1.089487 2.029371 3.144185 3.141635 13 H 2.696232 3.262461 2.759092 2.636338 2.130820 14 H 2.641675 3.828215 3.869567 3.387444 2.150631 15 H 3.365991 4.212033 3.694824 2.797602 2.162815 16 H 3.446487 4.792114 5.162519 4.219834 2.923896 17 H 3.893247 5.006689 5.524264 4.491914 3.505860 18 H 2.568600 3.830435 4.632043 4.002723 2.757826 19 H 4.463180 4.158688 3.183137 2.259911 3.505144 20 H 4.114781 4.248908 3.729398 2.403559 3.054734 21 H 5.245732 4.949676 4.330258 3.388286 4.428808 22 H 5.623931 5.592484 4.745785 3.570736 4.471911 6 7 8 9 10 6 C 0.000000 7 C 1.490213 0.000000 8 C 2.547926 3.216191 0.000000 9 O 1.222855 2.383792 3.397381 0.000000 10 N 3.592760 5.002559 4.656943 2.683810 0.000000 11 H 3.513440 4.328384 4.156277 3.957138 4.513488 12 H 4.341298 4.994811 3.904609 5.087137 5.690225 13 H 3.473353 4.219806 1.090559 4.254895 5.047310 14 H 2.867794 2.998214 1.090516 3.909235 5.583390 15 H 2.745480 3.501768 1.092442 3.294086 4.374251 16 H 2.116226 1.096093 3.000078 3.006454 5.535907 17 H 2.125882 1.088223 4.218537 2.533423 5.199641 18 H 2.132362 1.091749 3.464730 3.165227 5.635700 19 H 3.736016 5.219232 4.278263 3.111876 1.023398 20 H 2.584546 3.954292 4.005137 1.616550 1.067544 21 H 4.147267 5.490337 5.474136 3.190989 1.021205 22 H 4.188698 5.537634 5.104119 3.204691 1.021058 11 12 13 14 15 11 H 0.000000 12 H 1.818601 0.000000 13 H 4.233291 3.594648 0.000000 14 H 4.642144 4.253460 1.771999 0.000000 15 H 4.925323 4.871796 1.781206 1.779602 0.000000 16 H 5.120352 5.503112 4.045586 2.538399 3.145972 17 H 4.946315 5.857420 5.244567 4.043445 4.356809 18 H 3.959611 4.471447 4.318896 3.099317 4.035211 19 H 4.137138 5.086652 4.463019 5.291857 4.088344 20 H 4.109547 5.314976 4.579194 4.821728 3.768715 21 H 4.566823 5.950174 5.849818 6.368440 5.298871 22 H 5.502789 6.591702 5.511968 6.029431 4.612766 16 17 18 19 20 16 H 0.000000 17 H 1.778657 0.000000 18 H 1.758257 1.800806 0.000000 19 H 5.701053 5.607480 5.738454 0.000000 20 H 4.512662 4.135341 4.630903 1.671727 0.000000 21 H 6.161525 5.573684 6.043301 1.671008 1.714273 22 H 5.940222 5.672801 6.292284 1.677990 1.722348 21 22 21 H 0.000000 22 H 1.666002 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.37D-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 8 0 -1.643803 -0.204743 -0.518198 2 6 0 -1.392075 -1.527357 -0.971533 3 8 0 -0.570743 -2.096442 0.032968 4 8 0 0.330676 -0.982565 0.274461 5 6 0 -0.576482 0.138386 0.353808 6 6 0 0.185738 1.357976 -0.209971 7 6 0 -0.616645 2.572869 -0.527698 8 6 0 -1.081472 0.366354 1.765577 9 8 0 1.399205 1.312433 -0.354180 10 7 0 3.104093 -0.722717 0.038707 11 1 0 -0.876787 -1.511507 -1.936636 12 1 0 -2.318982 -2.099326 -0.997566 13 1 0 -1.479190 -0.574545 2.147476 14 1 0 -1.881283 1.107647 1.762084 15 1 0 -0.275368 0.710140 2.417832 16 1 0 -0.940392 3.039002 0.410026 17 1 0 -0.012509 3.284118 -1.087497 18 1 0 -1.520260 2.299507 -1.076032 19 1 0 2.530044 -1.484059 0.410418 20 1 0 2.440670 0.098034 -0.122184 21 1 0 3.529112 -1.012774 -0.843385 22 1 0 3.839231 -0.476053 0.703004 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3624447 1.2472271 0.8309406 Leave Link 202 at Mon Aug 12 18:45:50 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.7268282309 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307200323 Hartrees. Nuclear repulsion after empirical dispersion term = 620.6961081987 Hartrees. Leave Link 301 at Mon Aug 12 18:45:50 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.37D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 18:46:02 2024, MaxMem= 262144000 cpu: 11.7 elap: 11.7 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 18:46:04 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999988 -0.000316 -0.000606 0.004885 Ang= -0.57 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= -553.345959227213 Leave Link 401 at Mon Aug 12 18:46:22 2024, MaxMem= 262144000 cpu: 17.9 elap: 18.0 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.276730790016 DIIS: error= 5.78D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.276730790016 IErMin= 1 ErrMin= 5.78D-04 ErrMax= 5.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-05 BMatP= 4.31D-05 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.78D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=7.39D-05 MaxDP=3.11D-03 OVMax= 2.46D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 7.39D-05 CP: 1.00D+00 E= -553.276794205811 Delta-E= -0.000063415795 Rises=F Damp=F DIIS: error= 5.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276794205811 IErMin= 2 ErrMin= 5.10D-05 ErrMax= 5.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.85D-07 BMatP= 4.31D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-01 0.106D+01 Coeff: -0.566D-01 0.106D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=4.52D-04 DE=-6.34D-05 OVMax= 2.75D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.08D-05 CP: 1.00D+00 1.02D+00 E= -553.276794202810 Delta-E= 0.000000003001 Rises=F Damp=F DIIS: error= 5.01D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -553.276794205811 IErMin= 3 ErrMin= 5.01D-05 ErrMax= 5.01D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-06 BMatP= 5.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.441D-01 0.665D+00 0.379D+00 Coeff: -0.441D-01 0.665D+00 0.379D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.98D-06 MaxDP=1.56D-04 DE= 3.00D-09 OVMax= 1.81D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 3.42D-06 CP: 1.00D+00 1.03D+00 6.64D-01 E= -553.276794988309 Delta-E= -0.000000785499 Rises=F Damp=F DIIS: error= 1.12D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276794988309 IErMin= 4 ErrMin= 1.12D-05 ErrMax= 1.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-08 BMatP= 5.85D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-01 0.186D+00 0.182D+00 0.646D+00 Coeff: -0.136D-01 0.186D+00 0.182D+00 0.646D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=1.78D-04 DE=-7.85D-07 OVMax= 3.98D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.06D-06 CP: 1.00D+00 1.03D+00 6.51D-01 7.69D-01 E= -553.276795007948 Delta-E= -0.000000019638 Rises=F Damp=F DIIS: error= 4.76D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276795007948 IErMin= 5 ErrMin= 4.76D-06 ErrMax= 4.76D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 3.90D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.230D-02 0.222D-01 0.617D-01 0.411D+00 0.508D+00 Coeff: -0.230D-02 0.222D-01 0.617D-01 0.411D+00 0.508D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.80D-07 MaxDP=6.11D-05 DE=-1.96D-08 OVMax= 1.98D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.04D-07 CP: 1.00D+00 1.03D+00 6.60D-01 7.89D-01 7.05D-01 E= -553.276795015798 Delta-E= -0.000000007851 Rises=F Damp=F DIIS: error= 1.14D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276795015798 IErMin= 6 ErrMin= 1.14D-06 ErrMax= 1.14D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.85D-10 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.106D-03-0.708D-02 0.146D-01 0.155D+00 0.278D+00 0.560D+00 Coeff: 0.106D-03-0.708D-02 0.146D-01 0.155D+00 0.278D+00 0.560D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=1.45D-05 DE=-7.85D-09 OVMax= 5.72D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.13D-07 CP: 1.00D+00 1.03D+00 6.70D-01 8.22D-01 7.11D-01 CP: 6.18D-01 E= -553.276795016384 Delta-E= -0.000000000586 Rises=F Damp=F DIIS: error= 2.36D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276795016384 IErMin= 7 ErrMin= 2.36D-07 ErrMax= 2.36D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.70D-11 BMatP= 7.85D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.281D-03-0.614D-02 0.164D-02 0.406D-01 0.925D-01 0.284D+00 Coeff-Com: 0.587D+00 Coeff: 0.281D-03-0.614D-02 0.164D-02 0.406D-01 0.925D-01 0.284D+00 Coeff: 0.587D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.76D-08 MaxDP=2.86D-06 DE=-5.86D-10 OVMax= 1.19D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.14D-08 CP: 1.00D+00 1.03D+00 6.71D-01 8.23D-01 7.18D-01 CP: 6.37D-01 7.30D-01 E= -553.276795016438 Delta-E= -0.000000000054 Rises=F Damp=F DIIS: error= 6.29D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.276795016438 IErMin= 8 ErrMin= 6.29D-08 ErrMax= 6.29D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.25D-12 BMatP= 5.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D-03-0.181D-02-0.387D-03 0.352D-02 0.125D-01 0.651D-01 Coeff-Com: 0.211D+00 0.709D+00 Coeff: 0.100D-03-0.181D-02-0.387D-03 0.352D-02 0.125D-01 0.651D-01 Coeff: 0.211D+00 0.709D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=1.23D-06 DE=-5.37D-11 OVMax= 4.37D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 1.00D+00 1.03D+00 6.71D-01 8.22D-01 7.22D-01 CP: 6.48D-01 7.50D-01 9.00D-01 E= -553.276795016431 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 2.26D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -553.276795016438 IErMin= 9 ErrMin= 2.26D-08 ErrMax= 2.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-13 BMatP= 2.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-04-0.163D-03-0.339D-03-0.292D-02-0.433D-02-0.687D-03 Coeff-Com: 0.347D-01 0.341D+00 0.633D+00 Coeff: 0.164D-04-0.163D-03-0.339D-03-0.292D-02-0.433D-02-0.687D-03 Coeff: 0.347D-01 0.341D+00 0.633D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.40D-09 MaxDP=1.91D-07 DE= 7.05D-12 OVMax= 1.66D-07 SCF Done: E(RB3LYP) = -553.276795016 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0036 KE= 5.512737664971D+02 PE=-2.525583834741D+03 EE= 8.003371650287D+02 Leave Link 502 at Mon Aug 12 18:49:08 2024, MaxMem= 262144000 cpu: 165.5 elap: 166.2 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 18:49:12 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 18:49:13 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 18:49:59 2024, MaxMem= 262144000 cpu: 45.9 elap: 46.1 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.76398781D+00-3.63640899D-01-2.27202795D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000010285 0.000171116 0.000028949 2 6 0.000034806 -0.000085399 -0.000139672 3 8 -0.000104849 -0.000020957 0.000071134 4 8 0.000197450 0.000064488 -0.000039808 5 6 -0.000182376 -0.000145625 -0.000013559 6 6 -0.000026478 0.000068311 0.000049369 7 6 0.000099996 -0.000022096 -0.000059783 8 6 0.000035672 0.000006123 0.000003838 9 8 0.000027233 -0.000101252 -0.000018362 10 7 0.000063338 0.000064804 -0.000037272 11 1 0.000007024 0.000012225 0.000029787 12 1 -0.000006449 -0.000007003 0.000023361 13 1 -0.000022134 0.000007264 0.000027237 14 1 -0.000018641 0.000003966 -0.000032311 15 1 0.000008838 -0.000007274 0.000023624 16 1 -0.000026611 0.000031965 0.000022308 17 1 -0.000018123 -0.000012022 -0.000007890 18 1 0.000014009 0.000012125 0.000008704 19 1 -0.000000289 -0.000006084 0.000022407 20 1 -0.000069757 0.000000116 0.000041057 21 1 -0.000014312 -0.000009381 -0.000020428 22 1 -0.000008631 -0.000025409 0.000017309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197450 RMS 0.000059714 Leave Link 716 at Mon Aug 12 18:50:00 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000150564 RMS 0.000032318 Search for a local minimum. Step number 13 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .32318D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 4 6 7 8 9 10 11 12 13 DE= -1.58D-06 DEPred=-9.57D-07 R= 1.65D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 7.8826D-01 8.1027D-02 Trust test= 1.65D+00 RLast= 2.70D-02 DXMaxT set to 4.69D-01 ITU= 1 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00102 0.00200 0.00335 0.00370 0.01052 Eigenvalues --- 0.01697 0.02206 0.02280 0.02382 0.03967 Eigenvalues --- 0.05568 0.05611 0.05857 0.06549 0.07457 Eigenvalues --- 0.07859 0.08382 0.08947 0.10104 0.10411 Eigenvalues --- 0.10767 0.11440 0.11839 0.12128 0.15179 Eigenvalues --- 0.15821 0.15936 0.15998 0.16040 0.16077 Eigenvalues --- 0.16297 0.16384 0.16846 0.17286 0.19996 Eigenvalues --- 0.21658 0.23199 0.24854 0.28495 0.28735 Eigenvalues --- 0.32644 0.33944 0.34583 0.34751 0.34987 Eigenvalues --- 0.35082 0.35096 0.35183 0.35257 0.35491 Eigenvalues --- 0.36143 0.39796 0.42032 0.42696 0.43934 Eigenvalues --- 0.44273 0.44760 0.45122 0.62057 0.99920 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.71508534D-06. NNeg= 0 NGDIIS= 8 SimSw= 2.50D-01 Rises=F DC= -1.58D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3077472928D-02 NUsed= 8 OKEnD=F EnDIS=F InvSVX: RCond= 1.82D-04 Info= 0 Equed=N FErr= 5.44D-15 BErr= 5.29D-17 RFO-DIIS uses 2 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 2.09728 -1.09728 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00719312 RMS(Int)= 0.00002684 Iteration 2 RMS(Cart)= 0.00002900 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 ITry= 1 IFail=0 DXMaxC= 2.44D-02 DCOld= 1.00D+10 DXMaxT= 4.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68460 -0.00006 0.00021 -0.00020 0.00001 2.68461 R2 2.68401 0.00007 -0.00018 0.00010 -0.00008 2.68393 R3 2.67746 -0.00008 0.00011 -0.00012 -0.00001 2.67745 R4 2.06767 0.00002 -0.00005 0.00005 0.00001 2.06768 R5 2.05883 -0.00000 -0.00006 0.00004 -0.00002 2.05881 R6 2.74602 -0.00003 0.00001 -0.00010 -0.00008 2.74594 R7 2.72917 0.00015 -0.00012 0.00026 0.00014 2.72932 R8 2.91914 0.00000 -0.00006 -0.00011 -0.00017 2.91897 R9 2.86596 -0.00002 0.00032 -0.00019 0.00013 2.86609 R10 2.81609 -0.00008 -0.00042 -0.00010 -0.00052 2.81558 R11 2.31086 0.00005 0.00001 0.00003 0.00004 2.31090 R12 2.07132 -0.00000 -0.00016 0.00001 -0.00015 2.07116 R13 2.05644 0.00001 -0.00005 -0.00001 -0.00006 2.05638 R14 2.06311 0.00001 0.00005 0.00004 0.00009 2.06320 R15 2.06086 -0.00001 -0.00007 0.00001 -0.00006 2.06080 R16 2.06078 0.00001 -0.00003 -0.00000 -0.00004 2.06074 R17 2.06442 -0.00001 -0.00009 0.00000 -0.00009 2.06433 R18 3.05484 -0.00003 -0.00495 0.00106 -0.00389 3.05095 R19 1.93394 -0.00001 0.00018 -0.00009 0.00009 1.93403 R20 2.01737 0.00005 0.00073 -0.00005 0.00068 2.01804 R21 1.92980 -0.00002 -0.00013 0.00005 -0.00008 1.92972 R22 1.92952 0.00000 0.00000 0.00001 0.00001 1.92953 A1 1.86260 -0.00002 0.00016 -0.00025 -0.00009 1.86251 A2 1.82391 0.00004 0.00014 -0.00005 0.00008 1.82400 A3 1.92989 0.00002 -0.00010 -0.00006 -0.00016 1.92973 A4 1.92372 -0.00004 0.00018 -0.00020 -0.00003 1.92369 A5 1.93709 0.00001 -0.00038 0.00035 -0.00003 1.93706 A6 1.87471 0.00000 -0.00007 0.00013 0.00006 1.87477 A7 1.96838 -0.00002 0.00023 -0.00015 0.00008 1.96846 A8 1.74116 0.00005 -0.00006 0.00007 0.00001 1.74117 A9 1.78691 -0.00006 -0.00010 -0.00046 -0.00056 1.78635 A10 1.82428 -0.00002 -0.00022 0.00019 -0.00003 1.82425 A11 1.91501 0.00004 0.00119 -0.00035 0.00084 1.91585 A12 1.93650 -0.00001 0.00001 -0.00006 -0.00005 1.93645 A13 1.85751 0.00002 -0.00022 0.00017 -0.00006 1.85745 A14 1.95731 -0.00002 -0.00012 -0.00014 -0.00026 1.95705 A15 1.96640 -0.00001 -0.00059 0.00019 -0.00040 1.96600 A16 2.04405 -0.00005 0.00051 -0.00033 0.00017 2.04422 A17 2.09818 0.00006 -0.00094 0.00047 -0.00047 2.09771 A18 2.14066 -0.00001 0.00045 -0.00016 0.00029 2.14095 A19 1.90004 0.00004 0.00041 0.00019 0.00061 1.90065 A20 1.92154 0.00003 0.00021 0.00004 0.00025 1.92179 A21 1.92688 -0.00004 -0.00075 -0.00019 -0.00093 1.92595 A22 1.90299 -0.00001 0.00058 0.00008 0.00066 1.90365 A23 1.86680 -0.00002 -0.00047 -0.00011 -0.00058 1.86622 A24 1.94419 0.00000 0.00002 -0.00001 0.00001 1.94420 A25 1.89413 -0.00002 0.00002 -0.00001 0.00001 1.89413 A26 1.92134 0.00006 -0.00013 0.00020 0.00007 1.92141 A27 1.93627 -0.00004 0.00010 -0.00020 -0.00009 1.93618 A28 1.89666 -0.00002 -0.00017 -0.00001 -0.00017 1.89649 A29 1.90872 0.00003 0.00004 0.00009 0.00013 1.90885 A30 1.90623 -0.00001 0.00012 -0.00006 0.00005 1.90629 A31 2.27885 -0.00007 0.00115 -0.00058 0.00057 2.27943 A32 1.85262 0.00001 -0.00080 0.00022 -0.00058 1.85204 A33 1.91334 0.00000 0.00061 -0.00009 0.00052 1.91386 A34 1.92545 0.00003 -0.00039 0.00009 -0.00030 1.92515 A35 1.92499 -0.00001 0.00086 -0.00026 0.00060 1.92559 A36 1.93880 -0.00003 -0.00028 0.00002 -0.00026 1.93853 A37 1.90809 -0.00001 0.00000 0.00002 0.00002 1.90811 A38 3.11440 0.00000 0.00017 -0.00155 -0.00137 3.11302 A39 3.15411 0.00001 -0.00147 0.00042 -0.00105 3.15306 D1 0.42193 0.00002 -0.00181 0.00042 -0.00139 0.42054 D2 -1.66354 -0.00002 -0.00139 0.00007 -0.00132 -1.66486 D3 2.43134 0.00002 -0.00174 0.00045 -0.00129 2.43006 D4 0.08730 -0.00002 0.00210 -0.00015 0.00195 0.08925 D5 2.07312 0.00001 0.00226 -0.00002 0.00224 2.07536 D6 -2.02588 0.00002 0.00237 -0.00006 0.00230 -2.02358 D7 -0.74831 -0.00005 0.00084 -0.00068 0.00015 -0.74816 D8 1.33230 -0.00000 0.00060 -0.00061 -0.00001 1.33229 D9 -2.79181 -0.00002 0.00060 -0.00048 0.00012 -2.79169 D10 0.79619 -0.00001 0.00055 0.00036 0.00090 0.79709 D11 -0.54784 0.00003 -0.00164 -0.00010 -0.00174 -0.54959 D12 -2.57403 -0.00001 -0.00279 0.00014 -0.00266 -2.57669 D13 1.55149 0.00000 -0.00183 -0.00013 -0.00196 1.54953 D14 0.94266 -0.00000 -0.00444 -0.00149 -0.00593 0.93672 D15 -2.22417 -0.00001 -0.00374 -0.00273 -0.00647 -2.23064 D16 2.90697 0.00001 -0.00425 -0.00135 -0.00560 2.90137 D17 -0.25986 -0.00000 -0.00355 -0.00259 -0.00614 -0.26600 D18 -1.22421 -0.00001 -0.00492 -0.00129 -0.00622 -1.23043 D19 1.89214 -0.00002 -0.00423 -0.00253 -0.00675 1.88539 D20 1.12586 -0.00003 -0.00099 -0.00050 -0.00149 1.12437 D21 -0.94788 -0.00003 -0.00073 -0.00060 -0.00133 -0.94921 D22 -3.05992 -0.00003 -0.00086 -0.00052 -0.00138 -3.06130 D23 -0.90697 0.00001 -0.00065 -0.00061 -0.00127 -0.90824 D24 -2.98071 0.00001 -0.00039 -0.00071 -0.00110 -2.98181 D25 1.19043 0.00001 -0.00052 -0.00063 -0.00115 1.18928 D26 -3.00235 0.00000 0.00014 -0.00086 -0.00072 -3.00307 D27 1.20710 0.00000 0.00041 -0.00096 -0.00056 1.20654 D28 -0.90494 0.00000 0.00028 -0.00088 -0.00061 -0.90555 D29 1.24499 -0.00004 -0.00706 -0.00205 -0.00910 1.23589 D30 -2.95303 -0.00002 -0.00596 -0.00181 -0.00777 -2.96081 D31 -0.79927 -0.00002 -0.00630 -0.00192 -0.00822 -0.80750 D32 -1.87070 -0.00003 -0.00775 -0.00079 -0.00854 -1.87924 D33 0.21446 -0.00000 -0.00665 -0.00055 -0.00721 0.20725 D34 2.36822 -0.00001 -0.00699 -0.00067 -0.00766 2.36056 D35 0.06791 0.00004 0.00035 0.00095 0.00130 0.06921 D36 -3.10036 0.00002 0.00108 -0.00035 0.00073 -3.09963 D37 -0.06444 0.00001 0.01128 -0.00236 0.00891 -0.05553 D38 2.00022 0.00001 0.01195 -0.00290 0.00904 2.00926 D39 -2.15260 -0.00002 0.01201 -0.00242 0.00959 -2.14301 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.024431 0.001800 NO RMS Displacement 0.007193 0.001200 NO Predicted change in Energy=-8.576922D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 18:51:38 2024, MaxMem= 262144000 cpu: 98.5 elap: 98.8 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.061783 1.167294 0.672313 2 6 0 0.028403 2.015125 1.005305 3 8 0 0.887148 1.947435 -0.119604 4 8 0 0.834633 0.519583 -0.384082 5 6 0 -0.579021 0.239504 -0.288585 6 6 0 -0.703184 -1.197477 0.264241 7 6 0 -2.044160 -1.623162 0.754640 8 6 0 -1.287737 0.417081 -1.617673 9 8 0 0.266172 -1.942979 0.262367 10 7 0 2.804242 -1.463429 -0.460026 11 1 0 0.533953 1.655168 1.906446 12 1 0 -0.310567 3.046617 1.095199 13 1 0 -1.041187 1.403157 -2.012794 14 1 0 -2.367515 0.357431 -1.477291 15 1 0 -0.975120 -0.347990 -2.332000 16 1 0 -2.714437 -1.743551 -0.104127 17 1 0 -1.966133 -2.572593 1.280620 18 1 0 -2.478732 -0.849799 1.391098 19 1 0 2.805538 -0.499293 -0.803369 20 1 0 1.798259 -1.673270 -0.169549 21 1 0 3.429393 -1.542743 0.343512 22 1 0 3.114992 -2.101384 -1.194206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.420636 0.000000 3 O 2.243676 1.416843 0.000000 4 O 2.265369 2.194778 1.453089 0.000000 5 C 1.420275 2.279462 2.257262 1.444293 0.000000 6 C 2.426368 3.377160 3.544991 2.394472 1.544651 7 C 2.959475 4.194697 4.701705 3.765036 2.589300 8 C 2.420312 3.341554 3.052264 2.456971 1.516669 9 O 3.406658 4.034238 3.958135 2.608688 2.404398 10 N 4.811346 4.685384 3.927484 2.795973 3.791549 11 H 2.075447 1.094169 2.077269 2.574195 2.839187 12 H 2.067610 1.089475 2.029400 3.144146 3.141148 13 H 2.695525 3.259977 2.756607 2.636685 2.130864 14 H 2.642273 3.827747 3.868365 3.387499 2.150729 15 H 3.365931 4.210579 3.692114 2.796833 2.162773 16 H 3.436153 4.783478 5.157037 4.218536 2.920023 17 H 3.895464 5.010102 5.525621 4.491889 3.506333 18 H 2.567695 3.826532 4.629890 4.000607 2.759858 19 H 4.462211 4.160058 3.183431 2.257958 3.502293 20 H 4.117934 4.256399 3.733915 2.404829 3.053576 21 H 5.255766 4.966199 4.342676 3.393429 4.432080 22 H 5.622597 5.595581 4.744575 3.567324 4.466053 6 7 8 9 10 6 C 0.000000 7 C 1.489939 0.000000 8 C 2.547567 3.219104 0.000000 9 O 1.222877 2.383747 3.393975 0.000000 10 N 3.591285 5.000793 4.649813 2.682092 0.000000 11 H 3.516380 4.326751 4.155819 3.965017 4.525489 12 H 4.342462 4.992811 3.902434 5.091395 5.697480 13 H 3.473101 4.221759 1.090529 4.252314 5.041402 14 H 2.867171 3.001470 1.090497 3.905714 5.576507 15 H 2.745185 3.506602 1.092394 3.288698 4.362576 16 H 2.116372 1.096013 2.999104 3.009671 5.537233 17 H 2.125796 1.088192 4.218823 2.533069 5.197747 18 H 2.131492 1.091798 3.475076 3.162843 5.631431 19 H 3.733414 5.216325 4.272907 3.109405 1.023447 20 H 2.582976 3.952318 3.998749 1.614492 1.067901 21 H 4.147733 5.489561 5.471606 3.189473 1.021165 22 H 4.185998 5.535661 5.089795 3.203509 1.021064 11 12 13 14 15 11 H 0.000000 12 H 1.818645 0.000000 13 H 4.231433 3.590875 0.000000 14 H 4.642447 4.252112 1.771849 0.000000 15 H 4.924872 4.869361 1.781227 1.779581 0.000000 16 H 5.113290 5.492056 4.042839 2.533784 3.152179 17 H 4.951368 5.860955 5.244872 4.043787 4.356832 18 H 3.951798 4.468842 4.327681 3.114069 4.046494 19 H 4.140640 5.088039 4.458623 5.286645 4.080806 20 H 4.121495 5.322035 4.574320 4.815351 3.758216 21 H 4.588351 5.967793 5.849495 6.366327 5.290136 22 H 5.512484 6.593765 5.497792 6.015296 4.593254 16 17 18 19 20 16 H 0.000000 17 H 1.778986 0.000000 18 H 1.757854 1.800828 0.000000 19 H 5.701512 5.604500 5.732542 0.000000 20 H 4.513717 4.133088 4.626702 1.671693 0.000000 21 H 6.163388 5.572294 6.040161 1.671322 1.714896 22 H 5.941258 5.671386 6.288084 1.677859 1.722495 21 22 21 H 0.000000 22 H 1.665985 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.77D-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 8 0 -1.649340 -0.182262 -0.512785 2 6 0 -1.418962 -1.507978 -0.968428 3 8 0 -0.599314 -2.089196 0.030475 4 8 0 0.318966 -0.988174 0.267072 5 6 0 -0.572802 0.144596 0.354055 6 6 0 0.202940 1.355450 -0.209862 7 6 0 -0.585367 2.579304 -0.527144 8 6 0 -1.066960 0.375398 1.769266 9 8 0 1.415846 1.295809 -0.353840 10 7 0 3.095831 -0.758404 0.035364 11 1 0 -0.909552 -1.498530 -1.936735 12 1 0 -2.353926 -2.066884 -0.988988 13 1 0 -1.476184 -0.560832 2.150400 14 1 0 -1.856095 1.128021 1.772389 15 1 0 -0.252514 0.705554 2.418111 16 1 0 -0.911600 3.044354 0.410164 17 1 0 0.028882 3.287058 -1.080266 18 1 0 -1.487852 2.316235 -1.082427 19 1 0 2.510514 -1.515931 0.397305 20 1 0 2.442311 0.071113 -0.123462 21 1 0 3.524210 -1.046319 -0.845757 22 1 0 3.828633 -0.525046 0.707017 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3643419 1.2456711 0.8308119 Leave Link 202 at Mon Aug 12 18:51:39 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.7432327280 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307219635 Hartrees. Nuclear repulsion after empirical dispersion term = 620.7125107645 Hartrees. Leave Link 301 at Mon Aug 12 18:51:40 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.37D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 18:51:52 2024, MaxMem= 262144000 cpu: 11.6 elap: 11.7 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 18:51:54 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.6 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999979 -0.000571 -0.001102 0.006294 Ang= -0.74 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= -553.345925976093 Leave Link 401 at Mon Aug 12 18:52:11 2024, MaxMem= 262144000 cpu: 17.0 elap: 17.0 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.276703076744 DIIS: error= 5.41D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.276703076744 IErMin= 1 ErrMin= 5.41D-04 ErrMax= 5.41D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.07D-05 BMatP= 6.07D-05 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.41D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=4.34D-03 OVMax= 2.33D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.01D-04 CP: 1.00D+00 E= -553.276794670146 Delta-E= -0.000091593402 Rises=F Damp=F DIIS: error= 4.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276794670146 IErMin= 2 ErrMin= 4.74D-05 ErrMax= 4.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.36D-07 BMatP= 6.07D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.557D-01 0.106D+01 Coeff: -0.557D-01 0.106D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.42D-05 MaxDP=5.34D-04 DE=-9.16D-05 OVMax= 3.84D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.42D-05 CP: 1.00D+00 1.01D+00 E= -553.276794879871 Delta-E= -0.000000209725 Rises=F Damp=F DIIS: error= 7.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -553.276794879871 IErMin= 2 ErrMin= 4.74D-05 ErrMax= 7.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.39D-06 BMatP= 8.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.418D-01 0.641D+00 0.401D+00 Coeff: -0.418D-01 0.641D+00 0.401D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.42D-06 MaxDP=5.00D-04 DE=-2.10D-07 OVMax= 2.22D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.83D-06 CP: 1.00D+00 1.01D+00 7.21D-01 E= -553.276795812895 Delta-E= -0.000000933024 Rises=F Damp=F DIIS: error= 2.08D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276795812895 IErMin= 4 ErrMin= 2.08D-05 ErrMax= 2.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-08 BMatP= 8.36D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.130D-01 0.178D+00 0.219D+00 0.616D+00 Coeff: -0.130D-01 0.178D+00 0.219D+00 0.616D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.76D-06 MaxDP=4.01D-04 DE=-9.33D-07 OVMax= 6.08D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 1.00D+00 1.01D+00 6.91D-01 6.41D-01 E= -553.276795863572 Delta-E= -0.000000050677 Rises=F Damp=F DIIS: error= 6.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276795863572 IErMin= 5 ErrMin= 6.12D-06 ErrMax= 6.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.58D-08 BMatP= 8.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.250D-02 0.249D-01 0.810D-01 0.368D+00 0.529D+00 Coeff: -0.250D-02 0.249D-01 0.810D-01 0.368D+00 0.529D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.85D-07 MaxDP=1.06D-04 DE=-5.07D-08 OVMax= 2.15D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.61D-07 CP: 1.00D+00 1.01D+00 7.07D-01 6.94D-01 7.50D-01 E= -553.276795873958 Delta-E= -0.000000010386 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276795873958 IErMin= 6 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 1.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-03-0.727D-02 0.191D-01 0.131D+00 0.290D+00 0.567D+00 Coeff: 0.102D-03-0.727D-02 0.191D-01 0.131D+00 0.290D+00 0.567D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.30D-07 MaxDP=1.60D-05 DE=-1.04D-08 OVMax= 7.03D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 1.01D+00 7.18D-01 7.18D-01 7.60D-01 CP: 5.92D-01 E= -553.276795874885 Delta-E= -0.000000000927 Rises=F Damp=F DIIS: error= 4.13D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276795874885 IErMin= 7 ErrMin= 4.13D-07 ErrMax= 4.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.310D-03-0.687D-02 0.231D-02 0.344D-01 0.102D+00 0.306D+00 Coeff-Com: 0.562D+00 Coeff: 0.310D-03-0.687D-02 0.231D-02 0.344D-01 0.102D+00 0.306D+00 Coeff: 0.562D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.15D-08 MaxDP=3.82D-06 DE=-9.27D-10 OVMax= 2.09D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.33D-08 CP: 1.00D+00 1.01D+00 7.19D-01 7.20D-01 7.64D-01 CP: 6.26D-01 6.81D-01 E= -553.276795874999 Delta-E= -0.000000000114 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.276795874999 IErMin= 8 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.17D-12 BMatP= 1.27D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-03-0.202D-02-0.747D-03 0.988D-03 0.113D-01 0.659D-01 Coeff-Com: 0.209D+00 0.715D+00 Coeff: 0.112D-03-0.202D-02-0.747D-03 0.988D-03 0.113D-01 0.659D-01 Coeff: 0.209D+00 0.715D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=1.85D-06 DE=-1.14D-10 OVMax= 7.30D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.48D-08 CP: 1.00D+00 1.01D+00 7.19D-01 7.18D-01 7.69D-01 CP: 6.39D-01 7.16D-01 9.12D-01 E= -553.276795875003 Delta-E= -0.000000000004 Rises=F Damp=F DIIS: error= 4.84D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.276795875003 IErMin= 9 ErrMin= 4.84D-08 ErrMax= 4.84D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-12 BMatP= 5.17D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-04-0.267D-03-0.594D-03-0.317D-02-0.512D-02 0.927D-03 Coeff-Com: 0.488D-01 0.374D+00 0.586D+00 Coeff: 0.240D-04-0.267D-03-0.594D-03-0.317D-02-0.512D-02 0.927D-03 Coeff: 0.488D-01 0.374D+00 0.586D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.59D-09 MaxDP=2.34D-07 DE=-3.64D-12 OVMax= 3.87D-07 SCF Done: E(RB3LYP) = -553.276795875 A.U. after 9 cycles NFock= 9 Conv=0.66D-08 -V/T= 2.0036 KE= 5.512747402301D+02 PE=-2.525615177877D+03 EE= 8.003511310078D+02 Leave Link 502 at Mon Aug 12 18:54:55 2024, MaxMem= 262144000 cpu: 164.1 elap: 164.8 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 18:54:59 2024, MaxMem= 262144000 cpu: 4.0 elap: 4.0 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 18:55:00 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 18:55:45 2024, MaxMem= 262144000 cpu: 45.0 elap: 45.2 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.75602397D+00-3.93713564D-01-2.36849583D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000003867 0.000090294 -0.000010747 2 6 0.000059176 -0.000078408 -0.000081271 3 8 -0.000064901 0.000001168 0.000062915 4 8 0.000146899 0.000080723 -0.000023400 5 6 -0.000181690 -0.000107278 -0.000016447 6 6 0.000018895 0.000135843 -0.000024636 7 6 0.000054906 -0.000040106 0.000006153 8 6 0.000017461 -0.000007616 0.000019513 9 8 -0.000035863 -0.000174592 0.000013704 10 7 -0.000031448 0.000076608 -0.000109944 11 1 0.000004256 0.000029292 0.000020971 12 1 0.000011017 0.000008437 0.000020797 13 1 -0.000000668 0.000015980 0.000017856 14 1 -0.000029325 0.000001503 -0.000030262 15 1 0.000003742 -0.000024965 -0.000001693 16 1 -0.000039018 0.000025586 0.000002662 17 1 -0.000019078 -0.000015081 -0.000002906 18 1 -0.000006373 0.000009454 0.000019043 19 1 0.000029629 -0.000028893 0.000038701 20 1 0.000077466 0.000019829 0.000045249 21 1 -0.000015973 -0.000000083 0.000003022 22 1 0.000004757 -0.000017695 0.000030718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181690 RMS 0.000055497 Leave Link 716 at Mon Aug 12 18:55:46 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000136375 RMS 0.000030404 Search for a local minimum. Step number 14 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30404D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 4 6 7 8 9 10 11 12 13 14 DE= -8.59D-07 DEPred=-8.58D-07 R= 1.00D+00 Trust test= 1.00D+00 RLast= 3.08D-02 DXMaxT set to 4.69D-01 ITU= 0 1 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00081 0.00200 0.00304 0.00372 0.00953 Eigenvalues --- 0.01705 0.02193 0.02264 0.02386 0.03939 Eigenvalues --- 0.05611 0.05681 0.05865 0.07269 0.07507 Eigenvalues --- 0.08157 0.08329 0.08834 0.10094 0.10422 Eigenvalues --- 0.10732 0.11498 0.11770 0.12127 0.15167 Eigenvalues --- 0.15707 0.15901 0.16011 0.16032 0.16080 Eigenvalues --- 0.16294 0.16462 0.16814 0.17361 0.19255 Eigenvalues --- 0.21590 0.23125 0.25422 0.28438 0.28789 Eigenvalues --- 0.32694 0.33868 0.34368 0.34628 0.34785 Eigenvalues --- 0.35035 0.35086 0.35173 0.35239 0.35460 Eigenvalues --- 0.35970 0.37980 0.42156 0.42733 0.43997 Eigenvalues --- 0.44400 0.44828 0.45531 0.62091 1.01060 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.01928978D-06. NNeg= 0 NGDIIS= 9 SimSw= 2.50D-01 Rises=F DC= -8.59D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2098973683D-02 NUsed= 9 OKEnD=F EnDIS=F InvSVX: RCond= 1.19D-08 Info= 0 Equed=N FErr= 1.86D-10 BErr= 4.67D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.60D-08 Info= 0 Equed=N FErr= 2.01D-10 BErr= 3.61D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 6.35D-08 Info= 0 Equed=N FErr= 2.32D-11 BErr= 6.83D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.81D-07 Info= 0 Equed=N FErr= 3.25D-12 BErr= 5.99D-17 RFO-DIIS uses 6 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.72240 -0.67471 -0.12331 0.02787 0.07616 RFO-DIIS coefs: -0.02840 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00483581 RMS(Int)= 0.00001266 Iteration 2 RMS(Cart)= 0.00001350 RMS(Int)= 0.00000027 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000027 ITry= 1 IFail=0 DXMaxC= 1.70D-02 DCOld= 1.00D+10 DXMaxT= 4.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68461 0.00001 -0.00002 0.00003 0.00001 2.68463 R2 2.68393 0.00004 -0.00000 0.00003 0.00003 2.68396 R3 2.67745 -0.00007 -0.00009 -0.00015 -0.00024 2.67721 R4 2.06768 0.00001 0.00002 0.00002 0.00004 2.06772 R5 2.05881 0.00001 -0.00001 0.00000 -0.00000 2.05881 R6 2.74594 -0.00002 -0.00008 -0.00001 -0.00010 2.74584 R7 2.72932 0.00014 0.00017 0.00030 0.00047 2.72978 R8 2.91897 0.00001 -0.00011 -0.00001 -0.00011 2.91885 R9 2.86609 -0.00000 0.00009 0.00001 0.00010 2.86619 R10 2.81558 0.00002 -0.00037 0.00011 -0.00026 2.81531 R11 2.31090 0.00010 0.00004 0.00006 0.00010 2.31100 R12 2.07116 0.00002 -0.00010 0.00004 -0.00006 2.07110 R13 2.05638 0.00001 -0.00003 0.00001 -0.00002 2.05637 R14 2.06320 0.00002 0.00007 0.00003 0.00010 2.06330 R15 2.06080 0.00001 -0.00004 0.00001 -0.00002 2.06078 R16 2.06074 0.00002 -0.00002 0.00004 0.00003 2.06077 R17 2.06433 0.00002 -0.00006 0.00004 -0.00002 2.06431 R18 3.05095 0.00007 -0.00258 0.00089 -0.00168 3.04926 R19 1.93403 -0.00004 0.00005 -0.00005 -0.00000 1.93403 R20 2.01804 0.00000 0.00048 -0.00009 0.00039 2.01843 R21 1.92972 -0.00001 -0.00006 -0.00000 -0.00006 1.92966 R22 1.92953 -0.00001 0.00000 -0.00001 -0.00001 1.92952 A1 1.86251 -0.00000 -0.00004 0.00003 -0.00000 1.86251 A2 1.82400 0.00002 0.00007 0.00004 0.00011 1.82410 A3 1.92973 0.00002 -0.00007 0.00018 0.00011 1.92984 A4 1.92369 -0.00001 0.00000 0.00001 0.00002 1.92371 A5 1.93706 0.00001 -0.00002 0.00005 0.00003 1.93709 A6 1.87477 -0.00001 0.00004 -0.00008 -0.00004 1.87474 A7 1.96846 -0.00003 -0.00002 -0.00018 -0.00020 1.96826 A8 1.74117 0.00002 0.00003 -0.00002 0.00001 1.74118 A9 1.78635 -0.00001 -0.00031 0.00022 -0.00009 1.78627 A10 1.82425 -0.00003 -0.00007 -0.00009 -0.00016 1.82410 A11 1.91585 0.00002 0.00065 0.00016 0.00081 1.91666 A12 1.93645 0.00001 -0.00003 0.00008 0.00005 1.93650 A13 1.85745 0.00002 -0.00001 -0.00004 -0.00005 1.85740 A14 1.95705 -0.00001 -0.00024 -0.00010 -0.00035 1.95671 A15 1.96600 -0.00002 -0.00027 -0.00001 -0.00028 1.96572 A16 2.04422 -0.00002 0.00008 0.00003 0.00011 2.04433 A17 2.09771 0.00006 -0.00029 0.00006 -0.00022 2.09749 A18 2.14095 -0.00004 0.00020 -0.00008 0.00012 2.14107 A19 1.90065 0.00003 0.00045 0.00009 0.00054 1.90119 A20 1.92179 0.00003 0.00022 0.00009 0.00031 1.92210 A21 1.92595 -0.00001 -0.00065 -0.00000 -0.00065 1.92529 A22 1.90365 -0.00001 0.00041 0.00001 0.00042 1.90407 A23 1.86622 -0.00002 -0.00042 -0.00014 -0.00056 1.86566 A24 1.94420 -0.00001 -0.00000 -0.00005 -0.00005 1.94415 A25 1.89413 -0.00003 -0.00003 -0.00013 -0.00016 1.89397 A26 1.92141 0.00006 0.00013 0.00020 0.00033 1.92174 A27 1.93618 -0.00002 -0.00012 -0.00002 -0.00014 1.93604 A28 1.89649 -0.00001 -0.00015 -0.00002 -0.00018 1.89631 A29 1.90885 0.00002 0.00013 0.00004 0.00017 1.90902 A30 1.90629 -0.00002 0.00003 -0.00006 -0.00003 1.90626 A31 2.27943 -0.00009 0.00024 -0.00063 -0.00039 2.27904 A32 1.85204 0.00005 -0.00032 0.00031 -0.00001 1.85203 A33 1.91386 -0.00002 0.00034 -0.00016 0.00018 1.91404 A34 1.92515 0.00003 -0.00013 0.00022 0.00009 1.92524 A35 1.92559 -0.00004 0.00036 -0.00030 0.00005 1.92564 A36 1.93853 -0.00000 -0.00022 0.00004 -0.00018 1.93836 A37 1.90811 -0.00001 -0.00002 -0.00010 -0.00012 1.90799 A38 3.11302 -0.00000 -0.00064 0.00083 0.00019 3.11321 A39 3.15306 0.00001 -0.00081 -0.00021 -0.00103 3.15203 D1 0.42054 0.00002 -0.00079 0.00069 -0.00010 0.42043 D2 -1.66486 -0.00001 -0.00077 0.00052 -0.00026 -1.66511 D3 2.43006 0.00001 -0.00070 0.00062 -0.00008 2.42997 D4 0.08925 -0.00002 0.00110 -0.00089 0.00020 0.08946 D5 2.07536 -0.00000 0.00134 -0.00092 0.00042 2.07578 D6 -2.02358 -0.00000 0.00144 -0.00076 0.00068 -2.02290 D7 -0.74816 -0.00003 0.00009 -0.00018 -0.00010 -0.74825 D8 1.33229 0.00001 0.00003 0.00008 0.00011 1.33240 D9 -2.79169 -0.00002 0.00003 -0.00018 -0.00015 -2.79184 D10 0.79709 -0.00000 0.00050 -0.00035 0.00015 0.79724 D11 -0.54959 0.00003 -0.00097 0.00077 -0.00019 -0.54978 D12 -2.57669 0.00000 -0.00166 0.00065 -0.00101 -2.57770 D13 1.54953 0.00002 -0.00117 0.00076 -0.00041 1.54912 D14 0.93672 0.00001 -0.00412 -0.00042 -0.00454 0.93219 D15 -2.23064 0.00001 -0.00458 0.00007 -0.00451 -2.23515 D16 2.90137 -0.00001 -0.00390 -0.00047 -0.00437 2.89700 D17 -0.26600 -0.00001 -0.00436 0.00002 -0.00434 -0.27034 D18 -1.23043 -0.00001 -0.00437 -0.00063 -0.00501 -1.23544 D19 1.88539 -0.00001 -0.00483 -0.00015 -0.00498 1.88041 D20 1.12437 -0.00002 -0.00132 -0.00004 -0.00136 1.12301 D21 -0.94921 -0.00002 -0.00120 -0.00004 -0.00124 -0.95045 D22 -3.06130 -0.00003 -0.00125 -0.00008 -0.00134 -3.06264 D23 -0.90824 0.00002 -0.00107 0.00009 -0.00098 -0.90922 D24 -2.98181 0.00002 -0.00095 0.00008 -0.00087 -2.98268 D25 1.18928 0.00001 -0.00100 0.00004 -0.00096 1.18832 D26 -3.00307 0.00001 -0.00069 0.00022 -0.00047 -3.00353 D27 1.20654 0.00001 -0.00057 0.00022 -0.00035 1.20619 D28 -0.90555 0.00000 -0.00062 0.00018 -0.00044 -0.90600 D29 1.23589 -0.00003 -0.00625 -0.00091 -0.00715 1.22874 D30 -2.96081 -0.00001 -0.00533 -0.00079 -0.00612 -2.96693 D31 -0.80750 -0.00001 -0.00563 -0.00079 -0.00642 -0.81391 D32 -1.87924 -0.00003 -0.00577 -0.00141 -0.00718 -1.88641 D33 0.20725 -0.00001 -0.00485 -0.00129 -0.00614 0.20111 D34 2.36056 -0.00001 -0.00515 -0.00129 -0.00644 2.35412 D35 0.06921 0.00004 0.00106 0.00067 0.00173 0.07094 D36 -3.09963 0.00004 0.00057 0.00119 0.00176 -3.09788 D37 -0.05553 0.00002 0.00602 -0.00143 0.00459 -0.05094 D38 2.00926 0.00000 0.00618 -0.00139 0.00479 2.01405 D39 -2.14301 -0.00003 0.00632 -0.00203 0.00429 -2.13872 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.016952 0.001800 NO RMS Displacement 0.004836 0.001200 NO Predicted change in Energy=-5.062412D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 18:57:27 2024, MaxMem= 262144000 cpu: 100.5 elap: 100.8 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.064117 1.167692 0.670824 2 6 0 0.024739 2.016660 1.005298 3 8 0 0.886068 1.948393 -0.117438 4 8 0 0.835339 0.520250 -0.380413 5 6 0 -0.578588 0.239230 -0.288051 6 6 0 -0.702990 -1.197694 0.264700 7 6 0 -2.043255 -1.622415 0.757452 8 6 0 -1.283836 0.415484 -1.619216 9 8 0 0.265912 -1.943863 0.260824 10 7 0 2.803141 -1.464316 -0.462025 11 1 0 0.528507 1.658242 1.908076 12 1 0 -0.315131 3.048018 1.093286 13 1 0 -1.037521 1.401853 -2.013717 14 1 0 -2.363983 0.354452 -1.482203 15 1 0 -0.968013 -0.349352 -2.332370 16 1 0 -2.717658 -1.735141 -0.099080 17 1 0 -1.966330 -2.575044 1.277760 18 1 0 -2.472676 -0.851197 1.400068 19 1 0 2.805991 -0.498062 -0.799350 20 1 0 1.796835 -1.674023 -0.171808 21 1 0 3.428973 -1.550066 0.340281 22 1 0 3.111750 -2.098374 -1.200462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.420644 0.000000 3 O 2.243674 1.416716 0.000000 4 O 2.265439 2.194655 1.453038 0.000000 5 C 1.420288 2.279477 2.257336 1.444540 0.000000 6 C 2.427014 3.377891 3.545278 2.394568 1.544590 7 C 2.958194 4.192958 4.700749 3.764579 2.589217 8 C 2.420409 3.341289 3.051825 2.456932 1.516721 9 O 3.408643 4.037096 3.959461 2.609077 2.404234 10 N 4.813158 4.689322 3.929438 2.795962 3.790571 11 H 2.075544 1.094191 2.077197 2.574171 2.839407 12 H 2.067627 1.089474 2.029263 3.144039 3.141145 13 H 2.694865 3.258963 2.755862 2.636761 2.130782 14 H 2.643206 3.828393 3.868600 3.387786 2.151025 15 H 3.365982 4.209941 3.690959 2.796145 2.162712 16 H 3.428322 4.776653 5.153213 4.217788 2.917100 17 H 3.897491 5.012219 5.526684 4.492186 3.506812 18 H 2.567440 3.823288 4.628358 3.999243 2.761584 19 H 4.462497 4.161243 3.183748 2.257418 3.501486 20 H 4.119517 4.259935 3.735552 2.404750 3.052325 21 H 5.261494 4.975198 4.349148 3.395960 4.433614 22 H 5.621989 5.597189 4.743725 3.565350 4.462677 6 7 8 9 10 6 C 0.000000 7 C 1.489800 0.000000 8 C 2.547325 3.221537 0.000000 9 O 1.222928 2.383741 3.391576 0.000000 10 N 3.590566 4.999967 4.645010 2.681418 0.000000 11 H 3.517619 4.324420 4.155819 3.969579 4.532296 12 H 4.343162 4.991206 3.902088 5.094063 5.701207 13 H 3.472857 4.223396 1.090516 4.250446 5.037197 14 H 2.867006 3.004483 1.090511 3.903427 5.572059 15 H 2.744939 3.510532 1.092386 3.284767 4.354645 16 H 2.116619 1.095981 2.998641 3.012439 5.539341 17 H 2.125891 1.088182 4.219186 2.532875 5.196963 18 H 2.130942 1.091849 3.483375 3.160959 5.628281 19 H 3.732912 5.215649 4.270063 3.109069 1.023446 20 H 2.581967 3.951263 3.993941 1.613601 1.068107 21 H 4.147649 5.488584 5.469332 3.188470 1.021134 22 H 4.184515 5.534803 5.080947 3.202815 1.021058 11 12 13 14 15 11 H 0.000000 12 H 1.818539 0.000000 13 H 4.230678 3.589592 0.000000 14 H 4.643314 4.252791 1.771739 0.000000 15 H 4.924570 4.868624 1.781317 1.779566 0.000000 16 H 5.106987 5.483839 4.040969 2.530714 3.157412 17 H 4.954011 5.863388 5.245209 4.044437 4.356992 18 H 3.944928 4.466877 4.334724 3.126162 4.055485 19 H 4.143276 5.089023 4.456114 5.284099 4.076196 20 H 4.127780 5.325273 4.570253 4.810847 3.750622 21 H 4.600427 5.977266 5.848478 6.364509 5.283774 22 H 5.518000 6.594706 5.489027 6.006612 4.580913 16 17 18 19 20 16 H 0.000000 17 H 1.779219 0.000000 18 H 1.757504 1.800832 0.000000 19 H 5.703634 5.603864 5.729439 0.000000 20 H 4.515493 4.132130 4.623480 1.671852 0.000000 21 H 6.165093 5.571243 6.036641 1.671399 1.715073 22 H 5.943651 5.670600 6.285223 1.677909 1.722557 21 22 21 H 0.000000 22 H 1.665881 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.09D-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 8 0 -1.652742 -0.170658 -0.508656 2 6 0 -1.433190 -1.497409 -0.966648 3 8 0 -0.613787 -2.085426 0.028291 4 8 0 0.313030 -0.991144 0.262548 5 6 0 -0.570740 0.147798 0.354521 6 6 0 0.211592 1.354216 -0.209633 7 6 0 -0.569848 2.582139 -0.527537 8 6 0 -1.057830 0.379447 1.772098 9 8 0 1.424235 1.287735 -0.353262 10 7 0 3.091289 -0.776658 0.033030 11 1 0 -0.927570 -1.490464 -1.936985 12 1 0 -2.372022 -2.049892 -0.984259 13 1 0 -1.472824 -0.554456 2.152664 14 1 0 -1.841215 1.138036 1.780084 15 1 0 -0.238351 0.701939 2.418442 16 1 0 -0.900253 3.045715 0.409002 17 1 0 0.049998 3.289100 -1.075385 18 1 0 -1.470176 2.323754 -1.088590 19 1 0 2.500811 -1.532911 0.389201 20 1 0 2.442459 0.057115 -0.124121 21 1 0 3.521529 -1.062388 -0.847859 22 1 0 3.822793 -0.550139 0.708419 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3652791 1.2447939 0.8307763 Leave Link 202 at Mon Aug 12 18:57:28 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.7411277689 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307218456 Hartrees. Nuclear repulsion after empirical dispersion term = 620.7104059232 Hartrees. Leave Link 301 at Mon Aug 12 18:57:29 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.36D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 18:57:40 2024, MaxMem= 262144000 cpu: 11.6 elap: 11.7 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 18:57:42 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999995 -0.000378 -0.000730 0.003203 Ang= -0.38 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Aug 12 18:57:48 2024, MaxMem= 262144000 cpu: 6.3 elap: 6.4 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.276755007404 DIIS: error= 3.08D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.276755007404 IErMin= 1 ErrMin= 3.08D-04 ErrMax= 3.08D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.70D-05 BMatP= 2.70D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.08D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=6.82D-05 MaxDP=3.61D-03 OVMax= 1.36D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 6.77D-05 CP: 1.00D+00 E= -553.276796142304 Delta-E= -0.000041134900 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276796142304 IErMin= 2 ErrMin= 2.84D-05 ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-07 BMatP= 2.70D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-01 0.106D+01 Coeff: -0.591D-01 0.106D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.23D-06 MaxDP=3.48D-04 DE=-4.11D-05 OVMax= 1.89D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.08D-06 CP: 1.00D+00 1.02D+00 E= -553.276796422110 Delta-E= -0.000000279807 Rises=F Damp=F DIIS: error= 2.31D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -553.276796422110 IErMin= 3 ErrMin= 2.31D-05 ErrMax= 2.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.78D-07 BMatP= 3.12D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.367D-01 0.564D+00 0.473D+00 Coeff: -0.367D-01 0.564D+00 0.473D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.15D-06 MaxDP=1.23D-04 DE=-2.80D-07 OVMax= 1.01D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 2.64D-06 CP: 1.00D+00 1.02D+00 7.89D-01 E= -553.276796598654 Delta-E= -0.000000176543 Rises=F Damp=F DIIS: error= 9.57D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276796598654 IErMin= 4 ErrMin= 9.57D-06 ErrMax= 9.57D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-08 BMatP= 2.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.137D+00 0.274D+00 0.599D+00 Coeff: -0.101D-01 0.137D+00 0.274D+00 0.599D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.59D-06 MaxDP=2.08D-04 DE=-1.77D-07 OVMax= 3.59D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 9.65D-07 CP: 1.00D+00 1.02D+00 7.64D-01 5.92D-01 E= -553.276796621127 Delta-E= -0.000000022474 Rises=F Damp=F DIIS: error= 3.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276796621127 IErMin= 5 ErrMin= 3.97D-06 ErrMax= 3.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-09 BMatP= 3.58D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-02 0.236D-01 0.114D+00 0.355D+00 0.509D+00 Coeff: -0.231D-02 0.236D-01 0.114D+00 0.355D+00 0.509D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.26D-07 MaxDP=1.02D-04 DE=-2.25D-08 OVMax= 1.22D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.88D-07 CP: 1.00D+00 1.02D+00 7.89D-01 6.75D-01 6.52D-01 E= -553.276796624268 Delta-E= -0.000000003141 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276796624268 IErMin= 6 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-10 BMatP= 4.90D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.131D-04-0.569D-02 0.299D-01 0.132D+00 0.310D+00 0.534D+00 Coeff: 0.131D-04-0.569D-02 0.299D-01 0.132D+00 0.310D+00 0.534D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=1.26D-05 DE=-3.14D-09 OVMax= 4.49D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.04D-08 CP: 1.00D+00 1.02D+00 7.96D-01 6.91D-01 6.89D-01 CP: 5.88D-01 E= -553.276796624687 Delta-E= -0.000000000419 Rises=F Damp=F DIIS: error= 2.64D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276796624687 IErMin= 7 ErrMin= 2.64D-07 ErrMax= 2.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-11 BMatP= 6.24D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.256D-03-0.605D-02 0.479D-02 0.353D-01 0.117D+00 0.293D+00 Coeff-Com: 0.556D+00 Coeff: 0.256D-03-0.605D-02 0.479D-02 0.353D-01 0.117D+00 0.293D+00 Coeff: 0.556D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=2.34D-06 DE=-4.19D-10 OVMax= 1.28D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 2.63D-08 CP: 1.00D+00 1.02D+00 7.98D-01 6.91D-01 6.92D-01 CP: 6.13D-01 6.43D-01 E= -553.276796624724 Delta-E= -0.000000000036 Rises=F Damp=F DIIS: error= 5.48D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.276796624724 IErMin= 8 ErrMin= 5.48D-08 ErrMax= 5.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-12 BMatP= 4.93D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.902D-04-0.170D-02-0.574D-03 0.131D-02 0.159D-01 0.611D-01 Coeff-Com: 0.198D+00 0.725D+00 Coeff: 0.902D-04-0.170D-02-0.574D-03 0.131D-02 0.159D-01 0.611D-01 Coeff: 0.198D+00 0.725D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.34D-08 MaxDP=8.53D-07 DE=-3.64D-11 OVMax= 4.22D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 9.12D-09 CP: 1.00D+00 1.02D+00 7.98D-01 6.90D-01 6.98D-01 CP: 6.20D-01 6.90D-01 8.96D-01 E= -553.276796624730 Delta-E= -0.000000000006 Rises=F Damp=F DIIS: error= 1.57D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.276796624730 IErMin= 9 ErrMin= 1.57D-08 ErrMax= 1.57D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.56D-13 BMatP= 1.64D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.135D-04-0.999D-04-0.761D-03-0.314D-02-0.520D-02-0.318D-02 Coeff-Com: 0.326D-01 0.327D+00 0.653D+00 Coeff: 0.135D-04-0.999D-04-0.761D-03-0.314D-02-0.520D-02-0.318D-02 Coeff: 0.326D-01 0.327D+00 0.653D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=4.25D-09 MaxDP=4.46D-07 DE=-5.91D-12 OVMax= 1.43D-07 SCF Done: E(RB3LYP) = -553.276796625 A.U. after 9 cycles NFock= 9 Conv=0.42D-08 -V/T= 2.0036 KE= 5.512746649699D+02 PE=-2.525609687980D+03 EE= 8.003478204622D+02 Leave Link 502 at Mon Aug 12 19:00:33 2024, MaxMem= 262144000 cpu: 164.4 elap: 165.1 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 19:00:37 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 19:00:38 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 19:01:24 2024, MaxMem= 262144000 cpu: 46.1 elap: 46.3 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.75156048D+00-4.09060456D-01-2.53610890D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000007480 0.000004645 -0.000055433 2 6 0.000052558 -0.000031764 -0.000001010 3 8 -0.000043876 -0.000014784 0.000013867 4 8 0.000090007 0.000036622 -0.000016617 5 6 -0.000118025 -0.000003819 -0.000012955 6 6 0.000067324 0.000135210 0.000003081 7 6 0.000002126 -0.000054368 0.000012969 8 6 -0.000001501 -0.000007909 0.000029484 9 8 -0.000088553 -0.000151054 0.000007213 10 7 -0.000088254 0.000056557 -0.000092047 11 1 -0.000007752 0.000012648 0.000005711 12 1 0.000001653 0.000011604 0.000016079 13 1 0.000012700 0.000015157 0.000000626 14 1 -0.000017361 -0.000003278 -0.000010410 15 1 -0.000001198 -0.000020955 -0.000010436 16 1 -0.000034772 0.000025450 -0.000001852 17 1 -0.000003524 -0.000005990 -0.000003906 18 1 -0.000007747 0.000009111 0.000023503 19 1 0.000033418 -0.000038742 0.000022498 20 1 0.000155039 0.000021365 0.000027116 21 1 -0.000003439 0.000005616 0.000025429 22 1 0.000008656 -0.000001321 0.000017091 ------------------------------------------------------------------- Cartesian Forces: Max 0.000155039 RMS 0.000046740 Leave Link 716 at Mon Aug 12 19:01:25 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000107101 RMS 0.000024589 Search for a local minimum. Step number 15 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .24589D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 4 6 7 8 9 10 11 12 13 14 15 DE= -7.50D-07 DEPred=-5.06D-07 R= 1.48D+00 Trust test= 1.48D+00 RLast= 2.18D-02 DXMaxT set to 4.69D-01 ITU= 0 0 1 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00056 0.00214 0.00266 0.00393 0.00754 Eigenvalues --- 0.01733 0.02177 0.02325 0.02416 0.03893 Eigenvalues --- 0.05609 0.05743 0.05873 0.06897 0.07424 Eigenvalues --- 0.07684 0.08538 0.09320 0.10010 0.10193 Eigenvalues --- 0.10700 0.11440 0.11719 0.12193 0.15063 Eigenvalues --- 0.15720 0.15982 0.16023 0.16024 0.16115 Eigenvalues --- 0.16255 0.16631 0.16938 0.17435 0.18332 Eigenvalues --- 0.21474 0.23249 0.25344 0.28414 0.28764 Eigenvalues --- 0.32928 0.33922 0.34588 0.34770 0.34982 Eigenvalues --- 0.35064 0.35154 0.35185 0.35276 0.35553 Eigenvalues --- 0.36352 0.37114 0.42444 0.43072 0.43889 Eigenvalues --- 0.44180 0.45085 0.46469 0.62004 1.00044 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-1.58145963D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -7.50D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3803188534D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.18D-04 Info= 0 Equed=N FErr= 1.02D-14 BErr= 5.25D-17 RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.70804 -1.70804 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00810304 RMS(Int)= 0.00003927 Iteration 2 RMS(Cart)= 0.00004174 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 ITry= 1 IFail=0 DXMaxC= 3.11D-02 DCOld= 1.00D+10 DXMaxT= 4.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68463 0.00002 0.00002 -0.00000 0.00002 2.68465 R2 2.68396 -0.00003 0.00004 -0.00008 -0.00003 2.68392 R3 2.67721 -0.00002 -0.00041 0.00004 -0.00037 2.67683 R4 2.06772 -0.00000 0.00007 -0.00002 0.00005 2.06777 R5 2.05881 0.00001 -0.00001 0.00002 0.00002 2.05883 R6 2.74584 -0.00001 -0.00016 -0.00001 -0.00017 2.74567 R7 2.72978 0.00007 0.00080 -0.00004 0.00076 2.73054 R8 2.91885 0.00001 -0.00020 0.00002 -0.00017 2.91868 R9 2.86619 -0.00001 0.00017 -0.00006 0.00010 2.86629 R10 2.81531 0.00006 -0.00045 0.00011 -0.00034 2.81498 R11 2.31100 0.00008 0.00017 -0.00000 0.00016 2.31116 R12 2.07110 0.00002 -0.00010 -0.00000 -0.00011 2.07100 R13 2.05637 0.00000 -0.00003 -0.00002 -0.00005 2.05632 R14 2.06330 0.00002 0.00017 0.00003 0.00020 2.06349 R15 2.06078 0.00002 -0.00004 0.00003 -0.00001 2.06076 R16 2.06077 0.00002 0.00004 -0.00001 0.00004 2.06080 R17 2.06431 0.00002 -0.00003 0.00001 -0.00001 2.06430 R18 3.04926 0.00011 -0.00287 0.00140 -0.00147 3.04779 R19 1.93403 -0.00004 -0.00000 -0.00004 -0.00004 1.93399 R20 2.01843 -0.00004 0.00067 -0.00026 0.00040 2.01883 R21 1.92966 0.00002 -0.00010 0.00006 -0.00004 1.92962 R22 1.92952 -0.00001 -0.00002 0.00000 -0.00002 1.92950 A1 1.86251 0.00001 -0.00001 0.00002 0.00001 1.86252 A2 1.82410 -0.00001 0.00018 -0.00017 0.00001 1.82411 A3 1.92984 0.00001 0.00018 -0.00011 0.00007 1.92991 A4 1.92371 -0.00000 0.00003 -0.00002 0.00001 1.92372 A5 1.93709 0.00002 0.00005 0.00011 0.00017 1.93726 A6 1.87474 0.00000 -0.00006 0.00010 0.00004 1.87477 A7 1.96826 -0.00002 -0.00034 0.00007 -0.00028 1.96799 A8 1.74118 0.00002 0.00002 0.00009 0.00011 1.74129 A9 1.78627 -0.00002 -0.00015 -0.00016 -0.00031 1.78596 A10 1.82410 -0.00001 -0.00027 0.00008 -0.00018 1.82391 A11 1.91666 0.00000 0.00138 -0.00020 0.00118 1.91784 A12 1.93650 0.00001 0.00009 -0.00002 0.00007 1.93657 A13 1.85740 0.00000 -0.00009 -0.00001 -0.00010 1.85730 A14 1.95671 -0.00000 -0.00059 0.00005 -0.00054 1.95617 A15 1.96572 -0.00000 -0.00047 0.00008 -0.00039 1.96533 A16 2.04433 -0.00001 0.00019 -0.00008 0.00010 2.04443 A17 2.09749 0.00006 -0.00038 0.00020 -0.00018 2.09731 A18 2.14107 -0.00005 0.00020 -0.00012 0.00007 2.14114 A19 1.90119 0.00003 0.00092 0.00013 0.00105 1.90224 A20 1.92210 0.00000 0.00053 -0.00011 0.00042 1.92252 A21 1.92529 -0.00000 -0.00112 -0.00007 -0.00119 1.92411 A22 1.90407 -0.00000 0.00072 0.00016 0.00088 1.90494 A23 1.86566 -0.00002 -0.00096 -0.00005 -0.00101 1.86465 A24 1.94415 -0.00001 -0.00009 -0.00004 -0.00013 1.94402 A25 1.89397 -0.00002 -0.00027 0.00004 -0.00023 1.89375 A26 1.92174 0.00002 0.00057 -0.00011 0.00046 1.92221 A27 1.93604 -0.00000 -0.00024 0.00004 -0.00020 1.93584 A28 1.89631 0.00000 -0.00030 0.00009 -0.00021 1.89610 A29 1.90902 0.00001 0.00029 -0.00005 0.00024 1.90927 A30 1.90626 -0.00001 -0.00005 -0.00002 -0.00007 1.90619 A31 2.27904 -0.00006 -0.00066 -0.00014 -0.00080 2.27824 A32 1.85203 0.00005 -0.00002 0.00013 0.00011 1.85214 A33 1.91404 -0.00002 0.00030 -0.00015 0.00015 1.91419 A34 1.92524 0.00000 0.00016 0.00002 0.00018 1.92542 A35 1.92564 -0.00004 0.00009 -0.00021 -0.00012 1.92553 A36 1.93836 0.00001 -0.00030 0.00015 -0.00016 1.93820 A37 1.90799 -0.00000 -0.00021 0.00006 -0.00015 1.90783 A38 3.11321 -0.00001 0.00032 -0.00085 -0.00052 3.11269 A39 3.15203 0.00001 -0.00175 0.00049 -0.00127 3.15077 D1 0.42043 0.00001 -0.00018 0.00013 -0.00005 0.42038 D2 -1.66511 -0.00001 -0.00044 0.00014 -0.00029 -1.66541 D3 2.42997 0.00001 -0.00014 0.00015 0.00000 2.42997 D4 0.08946 -0.00002 0.00035 -0.00007 0.00027 0.08973 D5 2.07578 -0.00001 0.00072 -0.00013 0.00059 2.07637 D6 -2.02290 -0.00001 0.00117 -0.00018 0.00099 -2.02190 D7 -0.74825 -0.00002 -0.00016 -0.00017 -0.00034 -0.74859 D8 1.33240 -0.00000 0.00018 -0.00034 -0.00016 1.33224 D9 -2.79184 -0.00001 -0.00025 -0.00012 -0.00037 -2.79221 D10 0.79724 0.00000 0.00026 0.00012 0.00038 0.79762 D11 -0.54978 0.00001 -0.00033 0.00000 -0.00033 -0.55011 D12 -2.57770 0.00001 -0.00172 0.00019 -0.00154 -2.57923 D13 1.54912 0.00001 -0.00071 0.00006 -0.00065 1.54847 D14 0.93219 0.00000 -0.00775 -0.00006 -0.00781 0.92438 D15 -2.23515 -0.00000 -0.00770 -0.00032 -0.00802 -2.24318 D16 2.89700 -0.00000 -0.00746 -0.00006 -0.00752 2.88949 D17 -0.27034 -0.00001 -0.00741 -0.00032 -0.00773 -0.27807 D18 -1.23544 -0.00000 -0.00856 0.00006 -0.00850 -1.24394 D19 1.88041 -0.00001 -0.00851 -0.00020 -0.00872 1.87169 D20 1.12301 0.00000 -0.00232 0.00081 -0.00151 1.12150 D21 -0.95045 -0.00000 -0.00213 0.00074 -0.00139 -0.95184 D22 -3.06264 -0.00000 -0.00228 0.00081 -0.00148 -3.06412 D23 -0.90922 0.00001 -0.00167 0.00068 -0.00099 -0.91021 D24 -2.98268 0.00000 -0.00148 0.00061 -0.00086 -2.98354 D25 1.18832 0.00000 -0.00164 0.00068 -0.00095 1.18736 D26 -3.00353 0.00000 -0.00080 0.00060 -0.00020 -3.00373 D27 1.20619 0.00000 -0.00060 0.00053 -0.00008 1.20611 D28 -0.90600 0.00000 -0.00076 0.00059 -0.00017 -0.90616 D29 1.22874 -0.00003 -0.01222 -0.00165 -0.01387 1.21487 D30 -2.96693 -0.00001 -0.01046 -0.00144 -0.01190 -2.97882 D31 -0.81391 -0.00002 -0.01096 -0.00163 -0.01259 -0.82650 D32 -1.88641 -0.00002 -0.01226 -0.00139 -0.01364 -1.90006 D33 0.20111 -0.00001 -0.01049 -0.00118 -0.01167 0.18944 D34 2.35412 -0.00002 -0.01100 -0.00136 -0.01236 2.34176 D35 0.07094 0.00004 0.00295 0.00061 0.00356 0.07450 D36 -3.09788 0.00004 0.00300 0.00033 0.00333 -3.09454 D37 -0.05094 0.00001 0.00784 -0.00374 0.00410 -0.04684 D38 2.01405 -0.00001 0.00818 -0.00417 0.00400 2.01805 D39 -2.13872 -0.00002 0.00733 -0.00375 0.00358 -2.13513 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.031133 0.001800 NO RMS Displacement 0.008104 0.001200 NO Predicted change in Energy=-7.909873D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 19:03:05 2024, MaxMem= 262144000 cpu: 98.9 elap: 99.3 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.068044 1.168124 0.668205 2 6 0 0.018558 2.018893 1.005474 3 8 0 0.884189 1.949759 -0.113646 4 8 0 0.836583 0.521167 -0.374252 5 6 0 -0.577803 0.238670 -0.287279 6 6 0 -0.702744 -1.198130 0.265418 7 6 0 -2.041914 -1.620950 0.762228 8 6 0 -1.277138 0.412810 -1.621899 9 8 0 0.265087 -1.945803 0.257991 10 7 0 2.801388 -1.465550 -0.465530 11 1 0 0.519148 1.662741 1.910943 12 1 0 -0.322819 3.050014 1.090483 13 1 0 -1.030627 1.399415 -2.015666 14 1 0 -2.357892 0.350098 -1.490389 15 1 0 -0.956481 -0.352001 -2.332908 16 1 0 -2.723855 -1.718919 -0.090069 17 1 0 -1.967268 -2.579629 1.271588 18 1 0 -2.461575 -0.854060 1.416543 19 1 0 2.805616 -0.496758 -0.795411 20 1 0 1.794853 -1.675820 -0.175734 21 1 0 3.427894 -1.558741 0.335390 22 1 0 3.108000 -2.094606 -1.209048 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.420655 0.000000 3 O 2.243536 1.416519 0.000000 4 O 2.265584 2.194536 1.452947 0.000000 5 C 1.420271 2.279484 2.257298 1.444941 0.000000 6 C 2.427929 3.378933 3.545596 2.394721 1.544499 7 C 2.955707 4.189650 4.698851 3.763775 2.589068 8 C 2.420495 3.340870 3.050963 2.456864 1.516775 9 O 3.412046 4.042069 3.961919 2.610035 2.404101 10 N 4.816025 4.695672 3.932404 2.795682 3.788808 11 H 2.075626 1.094216 2.077160 2.574116 2.839623 12 H 2.067653 1.089484 2.029127 3.143999 3.141162 13 H 2.694078 3.257579 2.754465 2.636670 2.130657 14 H 2.644315 3.829062 3.868518 3.388170 2.151420 15 H 3.365992 4.209112 3.689348 2.795323 2.162611 16 H 3.413459 4.763641 5.145652 4.216095 2.911457 17 H 3.901068 5.016046 5.528565 4.492806 3.507632 18 H 2.567327 3.817576 4.625691 3.997004 2.765079 19 H 4.463098 4.164058 3.184671 2.256244 3.499511 20 H 4.122672 4.266307 3.738714 2.405087 3.050772 21 H 5.268777 4.987188 4.356792 3.397720 4.434412 22 H 5.622172 5.600860 4.743641 3.563494 4.458584 6 7 8 9 10 6 C 0.000000 7 C 1.489622 0.000000 8 C 2.546963 3.225698 0.000000 9 O 1.223016 2.383703 3.387551 0.000000 10 N 3.589532 4.998911 4.636788 2.680849 0.000000 11 H 3.519283 4.319863 4.155712 3.977234 4.543396 12 H 4.344168 4.988080 3.901613 5.098712 5.707202 13 H 3.472476 4.226346 1.090509 4.247219 5.029442 14 H 2.866947 3.009844 1.090530 3.899745 5.564628 15 H 2.744379 3.516855 1.092378 3.277986 4.341506 16 H 2.117187 1.095925 2.997292 3.017680 5.543778 17 H 2.126015 1.088156 4.219388 2.532296 5.196040 18 H 2.130014 1.091954 3.498568 3.157346 5.622713 19 H 3.731738 5.214268 4.263717 3.108645 1.023424 20 H 2.580851 3.950135 3.986339 1.612821 1.068321 21 H 4.146939 5.486789 5.464002 3.187343 1.021111 22 H 4.183239 5.534608 5.068236 3.202577 1.021050 11 12 13 14 15 11 H 0.000000 12 H 1.818402 0.000000 13 H 4.229586 3.587984 0.000000 14 H 4.644292 4.253466 1.771614 0.000000 15 H 4.924118 4.867734 1.781459 1.779532 0.000000 16 H 5.094776 5.468217 4.037196 2.525006 3.165818 17 H 4.958704 5.867699 5.245581 4.045294 4.356192 18 H 3.932357 4.463450 4.348082 3.148174 4.071333 19 H 4.149183 5.091492 4.449860 5.278444 4.066722 20 H 4.138554 5.331167 4.563524 4.803952 3.738414 21 H 4.617479 5.989877 5.844361 6.360224 5.272455 22 H 5.527581 6.597384 5.476043 5.994306 4.562865 16 17 18 19 20 16 H 0.000000 17 H 1.779707 0.000000 18 H 1.756887 1.800817 0.000000 19 H 5.706683 5.602790 5.723959 0.000000 20 H 4.519725 4.131000 4.618204 1.672073 0.000000 21 H 6.168524 5.570139 6.029205 1.671451 1.715161 22 H 5.950108 5.669845 6.281150 1.677990 1.722636 21 22 21 H 0.000000 22 H 1.665765 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.37D-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 8 0 -1.658005 -0.152886 -0.501497 2 6 0 -1.455168 -1.480830 -0.963753 3 8 0 -0.635654 -2.079439 0.024473 4 8 0 0.304260 -0.995679 0.254867 5 6 0 -0.567299 0.152419 0.355427 6 6 0 0.224511 1.352288 -0.209222 7 6 0 -0.547048 2.585958 -0.528176 8 6 0 -1.042687 0.384614 1.776939 9 8 0 1.436759 1.276163 -0.352142 10 7 0 3.084208 -0.804130 0.028961 11 1 0 -0.955950 -1.477043 -1.937445 12 1 0 -2.399785 -2.023517 -0.976562 13 1 0 -1.465625 -0.546000 2.156793 14 1 0 -1.817592 1.151765 1.793023 15 1 0 -0.215397 0.695704 2.418893 16 1 0 -0.886740 3.045843 0.406793 17 1 0 0.081720 3.292878 -1.065761 18 1 0 -1.442363 2.334279 -1.100394 19 1 0 2.485963 -1.557449 0.378260 20 1 0 2.443110 0.036392 -0.125391 21 1 0 3.515267 -1.087939 -0.852122 22 1 0 3.815198 -0.587980 0.708281 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3667825 1.2434097 0.8307461 Leave Link 202 at Mon Aug 12 19:03:05 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.7394642911 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307219866 Hartrees. Nuclear repulsion after empirical dispersion term = 620.7087423044 Hartrees. Leave Link 301 at Mon Aug 12 19:03:06 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.36D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 19:03:18 2024, MaxMem= 262144000 cpu: 11.8 elap: 11.8 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 19:03:20 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999987 -0.000673 -0.001252 0.004810 Ang= -0.57 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= -553.345893177920 Leave Link 401 at Mon Aug 12 19:03:37 2024, MaxMem= 262144000 cpu: 17.2 elap: 17.3 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.276683130993 DIIS: error= 3.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.276683130993 IErMin= 1 ErrMin= 3.68D-04 ErrMax= 3.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.28D-05 BMatP= 7.28D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.17D-04 MaxDP=6.37D-03 OVMax= 2.41D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.16D-04 CP: 1.00D+00 E= -553.276796328759 Delta-E= -0.000113197766 Rises=F Damp=F DIIS: error= 4.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276796328759 IErMin= 2 ErrMin= 4.77D-05 ErrMax= 4.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.67D-07 BMatP= 7.28D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.590D-01 0.106D+01 Coeff: -0.590D-01 0.106D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.40D-05 MaxDP=4.91D-04 DE=-1.13D-04 OVMax= 3.27D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.38D-05 CP: 1.00D+00 1.02D+00 E= -553.276797077678 Delta-E= -0.000000748920 Rises=F Damp=F DIIS: error= 4.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -553.276797077678 IErMin= 3 ErrMin= 4.09D-05 ErrMax= 4.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.29D-07 BMatP= 8.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-01 0.573D+00 0.464D+00 Coeff: -0.373D-01 0.573D+00 0.464D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=5.54D-06 MaxDP=4.54D-04 DE=-7.49D-07 OVMax= 1.70D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.87D-06 CP: 1.00D+00 1.02D+00 8.25D-01 E= -553.276797593214 Delta-E= -0.000000515535 Rises=F Damp=F DIIS: error= 1.65D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276797593214 IErMin= 4 ErrMin= 1.65D-05 ErrMax= 1.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-07 BMatP= 8.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01 0.147D+00 0.289D+00 0.575D+00 Coeff: -0.108D-01 0.147D+00 0.289D+00 0.575D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.17D-06 MaxDP=4.48D-04 DE=-5.16D-07 OVMax= 7.28D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.69D-06 CP: 1.00D+00 1.02D+00 7.87D-01 5.47D-01 E= -553.276797678186 Delta-E= -0.000000084972 Rises=F Damp=F DIIS: error= 4.97D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276797678186 IErMin= 5 ErrMin= 4.97D-06 ErrMax= 4.97D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-08 BMatP= 1.31D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-02 0.245D-01 0.119D+00 0.333D+00 0.526D+00 Coeff: -0.241D-02 0.245D-01 0.119D+00 0.333D+00 0.526D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.01D-06 MaxDP=1.53D-04 DE=-8.50D-08 OVMax= 2.54D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.50D-07 CP: 1.00D+00 1.02D+00 8.13D-01 6.26D-01 7.03D-01 E= -553.276797687524 Delta-E= -0.000000009338 Rises=F Damp=F DIIS: error= 1.56D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276797687524 IErMin= 6 ErrMin= 1.56D-06 ErrMax= 1.56D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 1.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.311D-04-0.607D-02 0.298D-01 0.117D+00 0.303D+00 0.557D+00 Coeff: 0.311D-04-0.607D-02 0.298D-01 0.117D+00 0.303D+00 0.557D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.00D-07 MaxDP=1.87D-05 DE=-9.34D-09 OVMax= 7.62D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 1.02D+00 8.22D-01 6.44D-01 7.27D-01 CP: 5.83D-01 E= -553.276797688578 Delta-E= -0.000000001054 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276797688578 IErMin= 7 ErrMin= 4.27D-07 ErrMax= 4.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.259D-03-0.614D-02 0.468D-02 0.305D-01 0.110D+00 0.301D+00 Coeff-Com: 0.559D+00 Coeff: 0.259D-03-0.614D-02 0.468D-02 0.305D-01 0.110D+00 0.301D+00 Coeff: 0.559D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.25D-08 MaxDP=3.91D-06 DE=-1.05D-09 OVMax= 2.00D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.46D-08 CP: 1.00D+00 1.02D+00 8.23D-01 6.44D-01 7.31D-01 CP: 6.17D-01 6.58D-01 E= -553.276797688684 Delta-E= -0.000000000106 Rises=F Damp=F DIIS: error= 1.01D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.276797688684 IErMin= 8 ErrMin= 1.01D-07 ErrMax= 1.01D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.46D-12 BMatP= 1.33D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.872D-04-0.162D-02-0.732D-03 0.213D-03 0.121D-01 0.580D-01 Coeff-Com: 0.195D+00 0.737D+00 Coeff: 0.872D-04-0.162D-02-0.732D-03 0.213D-03 0.121D-01 0.580D-01 Coeff: 0.195D+00 0.737D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.23D-08 MaxDP=1.35D-06 DE=-1.06D-10 OVMax= 7.30D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.54D-08 CP: 1.00D+00 1.02D+00 8.23D-01 6.42D-01 7.36D-01 CP: 6.27D-01 6.99D-01 9.02D-01 E= -553.276797688687 Delta-E= -0.000000000003 Rises=F Damp=F DIIS: error= 2.80D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.276797688687 IErMin= 9 ErrMin= 2.80D-08 ErrMax= 2.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.57D-13 BMatP= 4.46D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-04-0.294D-04-0.771D-03-0.289D-02-0.596D-02-0.534D-02 Coeff-Com: 0.275D-01 0.301D+00 0.686D+00 Coeff: 0.102D-04-0.294D-04-0.771D-03-0.289D-02-0.596D-02-0.534D-02 Coeff: 0.275D-01 0.301D+00 0.686D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.99D-09 MaxDP=7.65D-07 DE=-2.96D-12 OVMax= 2.18D-07 SCF Done: E(RB3LYP) = -553.276797689 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0036 KE= 5.512745083627D+02 PE=-2.525604484065D+03 EE= 8.003444357092D+02 Leave Link 502 at Mon Aug 12 19:06:23 2024, MaxMem= 262144000 cpu: 165.7 elap: 166.4 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 19:06:27 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 19:06:28 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 19:07:14 2024, MaxMem= 262144000 cpu: 45.8 elap: 46.0 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.74471990D+00-4.33438288D-01-2.86739402D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000027606 -0.000113626 -0.000109812 2 6 0.000022228 0.000014337 0.000096662 3 8 0.000041510 0.000000268 -0.000048569 4 8 -0.000023439 -0.000009889 0.000011391 5 6 -0.000009872 0.000114414 0.000021165 6 6 0.000098144 0.000074729 0.000008658 7 6 -0.000067943 -0.000062120 0.000029616 8 6 -0.000031680 -0.000015853 0.000026139 9 8 -0.000140406 -0.000062419 -0.000006289 10 7 -0.000140594 -0.000005933 -0.000047673 11 1 -0.000009447 -0.000005233 -0.000018789 12 1 -0.000001526 0.000009626 0.000000620 13 1 0.000026836 0.000008713 -0.000018457 14 1 0.000000842 -0.000006834 0.000015377 15 1 -0.000008794 -0.000012112 -0.000022903 16 1 -0.000020385 0.000024721 -0.000004056 17 1 0.000014639 0.000005328 -0.000001980 18 1 -0.000008527 0.000004286 0.000027763 19 1 0.000027198 -0.000028992 0.000000604 20 1 0.000234882 0.000034677 -0.000001993 21 1 0.000011125 0.000014533 0.000042680 22 1 0.000012815 0.000017377 -0.000000153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234882 RMS 0.000053942 Leave Link 716 at Mon Aug 12 19:07:15 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000144640 RMS 0.000028463 Search for a local minimum. Step number 16 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .28463D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 4 6 7 8 9 10 11 12 13 14 15 16 DE= -1.06D-06 DEPred=-7.91D-07 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 7.8826D-01 1.1439D-01 Trust test= 1.35D+00 RLast= 3.81D-02 DXMaxT set to 4.69D-01 ITU= 1 0 0 1 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00041 0.00206 0.00242 0.00406 0.00665 Eigenvalues --- 0.01732 0.02182 0.02334 0.02457 0.03874 Eigenvalues --- 0.05491 0.05618 0.05823 0.05916 0.07397 Eigenvalues --- 0.07691 0.08474 0.09158 0.10106 0.10273 Eigenvalues --- 0.10819 0.11482 0.11888 0.12174 0.15226 Eigenvalues --- 0.15791 0.15998 0.16012 0.16048 0.16182 Eigenvalues --- 0.16237 0.16459 0.17093 0.17395 0.19858 Eigenvalues --- 0.21476 0.23262 0.25146 0.28484 0.28759 Eigenvalues --- 0.32911 0.33931 0.34604 0.34761 0.35025 Eigenvalues --- 0.35085 0.35170 0.35220 0.35398 0.36095 Eigenvalues --- 0.36576 0.38313 0.42503 0.43632 0.43694 Eigenvalues --- 0.44174 0.45119 0.49725 0.62394 0.99274 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 16 15 14 13 12 11 10 9 8 7 RFO step: Lambda=-1.44843771D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.06D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4020539548D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.44D-09 Info= 0 Equed=N FErr= 1.31D-09 BErr= 3.80D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 2.69D-09 Info= 0 Equed=N FErr= 1.70D-09 BErr= 3.44D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 5.20D-09 Info= 0 Equed=N FErr= 8.67D-10 BErr= 2.68D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 6.04D-09 Info= 0 Equed=N FErr= 5.83D-10 BErr= 2.39D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.13D-08 Info= 0 Equed=N FErr= 2.98D-10 BErr= 2.27D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 4.69D-08 Info= 0 Equed=N FErr= 5.53D-11 BErr= 3.00D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 1.23D-07 Info= 0 Equed=N FErr= 1.79D-11 BErr= 5.81D-17 Old DIIS coefficients: 3.85029 -4.66204 1.42462 0.38713 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.04005 -2.00000 0.75483 0.20512 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00996042 RMS(Int)= 0.00007370 Iteration 2 RMS(Cart)= 0.00007773 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 ITry= 1 IFail=0 DXMaxC= 4.26D-02 DCOld= 1.00D+10 DXMaxT= 4.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68465 0.00005 0.00000 0.00015 0.00016 2.68481 R2 2.68392 -0.00011 -0.00004 -0.00026 -0.00030 2.68362 R3 2.67683 0.00005 -0.00016 -0.00014 -0.00030 2.67653 R4 2.06777 -0.00002 0.00001 0.00001 0.00002 2.06778 R5 2.05883 0.00001 0.00003 -0.00002 0.00001 2.05884 R6 2.74567 -0.00001 -0.00007 -0.00011 -0.00018 2.74549 R7 2.73054 -0.00001 0.00031 0.00059 0.00090 2.73144 R8 2.91868 -0.00000 -0.00003 -0.00012 -0.00016 2.91852 R9 2.86629 0.00000 -0.00001 0.00016 0.00015 2.86644 R10 2.81498 0.00010 0.00001 -0.00015 -0.00014 2.81484 R11 2.31116 0.00002 0.00007 0.00010 0.00017 2.31134 R12 2.07100 0.00001 -0.00002 -0.00011 -0.00013 2.07086 R13 2.05632 -0.00000 -0.00002 -0.00005 -0.00007 2.05624 R14 2.06349 0.00002 0.00009 0.00021 0.00030 2.06380 R15 2.06076 0.00002 0.00002 0.00000 0.00002 2.06079 R16 2.06080 0.00000 0.00002 0.00003 0.00004 2.06085 R17 2.06430 0.00002 0.00002 0.00001 0.00003 2.06432 R18 3.04779 0.00014 0.00088 -0.00053 0.00035 3.04814 R19 1.93399 -0.00003 -0.00006 -0.00001 -0.00007 1.93392 R20 2.01883 -0.00008 -0.00009 0.00016 0.00007 2.01890 R21 1.92962 0.00004 0.00003 -0.00002 0.00000 1.92962 R22 1.92950 -0.00001 -0.00001 -0.00001 -0.00002 1.92948 A1 1.86252 0.00001 0.00004 -0.00007 -0.00003 1.86249 A2 1.82411 -0.00002 -0.00011 0.00017 0.00007 1.82418 A3 1.92991 -0.00001 0.00001 0.00008 0.00009 1.93000 A4 1.92372 0.00001 0.00000 -0.00003 -0.00002 1.92369 A5 1.93726 0.00001 0.00015 0.00003 0.00018 1.93744 A6 1.87477 0.00000 0.00006 -0.00012 -0.00006 1.87471 A7 1.96799 0.00000 -0.00011 -0.00012 -0.00024 1.96775 A8 1.74129 -0.00003 0.00010 -0.00013 -0.00003 1.74126 A9 1.78596 0.00002 -0.00012 -0.00003 -0.00015 1.78581 A10 1.82391 0.00002 -0.00003 -0.00007 -0.00011 1.82381 A11 1.91784 -0.00002 0.00028 0.00104 0.00132 1.91916 A12 1.93657 -0.00000 0.00003 0.00005 0.00008 1.93665 A13 1.85730 -0.00002 -0.00004 -0.00026 -0.00030 1.85700 A14 1.95617 0.00002 -0.00017 -0.00026 -0.00043 1.95574 A15 1.96533 0.00001 -0.00006 -0.00046 -0.00051 1.96482 A16 2.04443 0.00002 -0.00003 0.00028 0.00025 2.04468 A17 2.09731 0.00001 0.00012 -0.00040 -0.00028 2.09703 A18 2.14114 -0.00003 -0.00009 0.00013 0.00004 2.14118 A19 1.90224 0.00001 0.00045 0.00103 0.00148 1.90372 A20 1.92252 -0.00002 0.00008 0.00028 0.00036 1.92288 A21 1.92411 0.00001 -0.00042 -0.00114 -0.00156 1.92255 A22 1.90494 0.00002 0.00037 0.00097 0.00135 1.90629 A23 1.86465 -0.00001 -0.00039 -0.00093 -0.00132 1.86334 A24 1.94402 -0.00000 -0.00009 -0.00020 -0.00029 1.94373 A25 1.89375 -0.00000 -0.00009 -0.00019 -0.00028 1.89347 A26 1.92221 -0.00003 0.00015 0.00023 0.00038 1.92258 A27 1.93584 0.00003 -0.00005 -0.00000 -0.00006 1.93578 A28 1.89610 0.00002 -0.00002 -0.00011 -0.00013 1.89597 A29 1.90927 -0.00001 0.00006 0.00013 0.00020 1.90946 A30 1.90619 -0.00000 -0.00005 -0.00006 -0.00012 1.90607 A31 2.27824 -0.00001 -0.00058 -0.00041 -0.00099 2.27725 A32 1.85214 0.00004 0.00024 0.00003 0.00027 1.85241 A33 1.91419 -0.00002 -0.00012 0.00001 -0.00011 1.91407 A34 1.92542 -0.00002 0.00016 0.00015 0.00031 1.92573 A35 1.92553 -0.00003 -0.00030 -0.00011 -0.00040 1.92513 A36 1.93820 0.00003 0.00006 0.00001 0.00007 1.93827 A37 1.90783 0.00001 -0.00004 -0.00008 -0.00012 1.90771 A38 3.11269 -0.00001 -0.00044 -0.00061 -0.00105 3.11164 A39 3.15077 0.00000 -0.00012 -0.00123 -0.00135 3.14942 D1 0.42038 0.00001 0.00033 0.00007 0.00040 0.42078 D2 -1.66541 0.00001 0.00021 -0.00012 0.00010 -1.66531 D3 2.42997 0.00001 0.00035 0.00001 0.00035 2.43032 D4 0.08973 -0.00001 -0.00031 0.00003 -0.00028 0.08945 D5 2.07637 -0.00003 -0.00025 0.00016 -0.00009 2.07628 D6 -2.02190 -0.00004 -0.00010 0.00036 0.00026 -2.02164 D7 -0.74859 0.00001 -0.00029 -0.00015 -0.00044 -0.74904 D8 1.33224 -0.00001 -0.00027 0.00006 -0.00021 1.33204 D9 -2.79221 0.00000 -0.00027 -0.00015 -0.00042 -2.79263 D10 0.79762 -0.00000 0.00006 0.00007 0.00013 0.79775 D11 -0.55011 -0.00001 0.00020 -0.00011 0.00009 -0.55002 D12 -2.57923 0.00001 -0.00008 -0.00114 -0.00122 -2.58045 D13 1.54847 0.00001 0.00012 -0.00023 -0.00011 1.54836 D14 0.92438 -0.00000 -0.00255 -0.00750 -0.01005 0.91433 D15 -2.24318 -0.00000 -0.00269 -0.00730 -0.00999 -2.25317 D16 2.88949 -0.00001 -0.00248 -0.00723 -0.00971 2.87978 D17 -0.27807 -0.00000 -0.00262 -0.00703 -0.00965 -0.28772 D18 -1.24394 0.00001 -0.00276 -0.00801 -0.01077 -1.25471 D19 1.87169 0.00001 -0.00290 -0.00782 -0.01071 1.86098 D20 1.12150 0.00003 0.00004 -0.00017 -0.00013 1.12137 D21 -0.95184 0.00002 0.00002 -0.00005 -0.00003 -0.95187 D22 -3.06412 0.00002 0.00003 -0.00013 -0.00010 -3.06421 D23 -0.91021 -0.00001 0.00017 0.00005 0.00023 -0.90998 D24 -2.98354 -0.00001 0.00016 0.00017 0.00033 -2.98322 D25 1.18736 -0.00001 0.00016 0.00009 0.00026 1.18762 D26 -3.00373 0.00001 0.00039 0.00089 0.00128 -3.00245 D27 1.20611 0.00000 0.00037 0.00101 0.00138 1.20750 D28 -0.90616 0.00000 0.00038 0.00093 0.00131 -0.90485 D29 1.21487 -0.00002 -0.00569 -0.01365 -0.01934 1.19552 D30 -2.97882 -0.00000 -0.00490 -0.01165 -0.01655 -2.99538 D31 -0.82650 -0.00002 -0.00524 -0.01249 -0.01773 -0.84423 D32 -1.90006 -0.00002 -0.00555 -0.01385 -0.01940 -1.91946 D33 0.18944 -0.00001 -0.00476 -0.01185 -0.01661 0.17283 D34 2.34176 -0.00002 -0.00510 -0.01268 -0.01778 2.32398 D35 0.07450 0.00003 0.00178 0.00364 0.00541 0.07991 D36 -3.09454 0.00004 0.00163 0.00385 0.00548 -3.08907 D37 -0.04684 -0.00000 -0.00197 0.00180 -0.00017 -0.04700 D38 2.01805 -0.00002 -0.00229 0.00146 -0.00083 2.01723 D39 -2.13513 -0.00001 -0.00236 0.00128 -0.00108 -2.13622 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.042558 0.001800 NO RMS Displacement 0.009961 0.001200 NO Predicted change in Energy=-5.543707D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 19:08:58 2024, MaxMem= 262144000 cpu: 102.5 elap: 102.9 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.072924 1.168457 0.664451 2 6 0 0.011381 2.020606 1.005954 3 8 0 0.882492 1.950821 -0.108663 4 8 0 0.837853 0.521868 -0.367266 5 6 0 -0.577130 0.237975 -0.286919 6 6 0 -0.702896 -1.198691 0.265705 7 6 0 -2.040637 -1.619006 0.768237 8 6 0 -1.269428 0.409644 -1.625611 9 8 0 0.263483 -1.948331 0.253667 10 7 0 2.799758 -1.466363 -0.469561 11 1 0 0.507709 1.666275 1.914489 12 1 0 -0.331270 3.051557 1.087919 13 1 0 -1.021331 1.395906 -2.019271 14 1 0 -2.350908 0.346510 -1.500215 15 1 0 -0.944386 -0.356044 -2.333702 16 1 0 -2.732892 -1.696398 -0.077747 17 1 0 -1.969104 -2.585892 1.262214 18 1 0 -2.446606 -0.858622 1.438847 19 1 0 2.804608 -0.495827 -0.794152 20 1 0 1.793132 -1.677834 -0.180828 21 1 0 3.425952 -1.564126 0.331060 22 1 0 3.106301 -2.091759 -1.216173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.420739 0.000000 3 O 2.243535 1.416360 0.000000 4 O 2.265742 2.194313 1.452850 0.000000 5 C 1.420110 2.279395 2.257457 1.445416 0.000000 6 C 2.428849 3.379650 3.545847 2.394761 1.544415 7 C 2.952488 4.184980 4.696519 3.762766 2.589128 8 C 2.420495 3.340779 3.050757 2.456962 1.516853 9 O 3.416006 4.047463 3.964573 2.611004 2.403913 10 N 4.819328 4.702250 3.934883 2.795102 3.787017 11 H 2.075769 1.094225 2.077155 2.573920 2.839562 12 H 2.067714 1.089489 2.028952 3.143841 3.141157 13 H 2.693838 3.257105 2.753706 2.636215 2.130531 14 H 2.644735 3.829346 3.868476 3.388587 2.151780 15 H 3.365940 4.208951 3.689161 2.795350 2.162651 16 H 3.393192 4.745689 5.135578 4.213638 2.903939 17 H 3.905841 5.020739 5.531064 4.493593 3.508793 18 H 2.568218 3.810388 4.622840 3.994430 2.770512 19 H 4.464596 4.168326 3.185986 2.255229 3.497414 20 H 4.126759 4.273353 3.741872 2.405411 3.049544 21 H 5.274281 4.996507 4.360894 3.396658 4.433298 22 H 5.624205 5.606062 4.744929 3.563361 4.456326 6 7 8 9 10 6 C 0.000000 7 C 1.489548 0.000000 8 C 2.546522 3.231205 0.000000 9 O 1.223108 2.383737 3.382535 0.000000 10 N 3.588990 4.998486 4.627541 2.681053 0.000000 11 H 3.520238 4.312891 4.155676 3.985392 4.555283 12 H 4.344968 4.983802 3.901678 5.103782 5.713202 13 H 3.471952 4.230706 1.090520 4.242749 5.019453 14 H 2.867415 3.017515 1.090554 3.895823 5.556808 15 H 2.743227 3.524041 1.092394 3.269374 4.327407 16 H 2.118150 1.095854 2.995500 3.025156 5.551275 17 H 2.126180 1.088117 4.219278 2.531421 5.195617 18 H 2.128952 1.092114 3.519254 3.152253 5.615667 19 H 3.730938 5.213347 4.255464 3.108860 1.023388 20 H 2.580528 3.949932 3.977968 1.613004 1.068355 21 H 4.145503 5.484316 5.456274 3.186662 1.021112 22 H 4.183720 5.536456 5.056843 3.203532 1.021038 11 12 13 14 15 11 H 0.000000 12 H 1.818271 0.000000 13 H 4.229129 3.587756 0.000000 14 H 4.644747 4.253781 1.771560 0.000000 15 H 4.923970 4.867766 1.781605 1.779490 0.000000 16 H 5.077211 5.446985 4.032531 2.518492 3.175632 17 H 4.963969 5.873134 5.246059 4.046699 4.353491 18 H 3.915267 4.459518 4.367252 3.177985 4.091623 19 H 4.157784 5.095081 4.440426 5.271376 4.055209 20 H 4.150388 5.337596 4.555102 4.797063 3.725051 21 H 4.632373 5.999507 5.836452 6.354228 5.259304 22 H 5.538641 6.601472 5.463160 5.983892 4.546388 16 17 18 19 20 16 H 0.000000 17 H 1.780468 0.000000 18 H 1.756100 1.800741 0.000000 19 H 5.711263 5.602262 5.717793 0.000000 20 H 4.527236 4.130540 4.611923 1.672241 0.000000 21 H 6.173815 5.569352 6.017630 1.671356 1.714952 22 H 5.962257 5.669771 6.277304 1.678130 1.722698 21 22 21 H 0.000000 22 H 1.665684 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.17D-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 8 0 -1.663511 -0.137260 -0.492537 2 6 0 -1.475366 -1.465407 -0.960647 3 8 0 -0.653897 -2.074274 0.019427 4 8 0 0.297204 -0.999643 0.246028 5 6 0 -0.563854 0.156006 0.356853 6 6 0 0.235005 1.350773 -0.208455 7 6 0 -0.529139 2.588360 -0.529730 8 6 0 -1.026221 0.387155 1.782907 9 8 0 1.447029 1.267495 -0.350067 10 7 0 3.078130 -0.827176 0.023977 11 1 0 -0.983518 -1.462698 -1.938096 12 1 0 -2.424653 -1.999994 -0.968274 13 1 0 -1.453943 -0.541367 2.162560 14 1 0 -1.794622 1.160610 1.808107 15 1 0 -0.191332 0.689063 2.419409 16 1 0 -0.884760 3.041800 0.402376 17 1 0 0.108656 3.298016 -1.052802 18 1 0 -1.415497 2.341261 -1.117969 19 1 0 2.473674 -1.577542 0.368807 20 1 0 2.444013 0.019340 -0.126653 21 1 0 3.507417 -1.109740 -0.858372 22 1 0 3.810512 -0.620376 0.704689 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3681772 1.2420160 0.8307607 Leave Link 202 at Mon Aug 12 19:08:59 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.7300948774 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307208134 Hartrees. Nuclear repulsion after empirical dispersion term = 620.6993740639 Hartrees. Leave Link 301 at Mon Aug 12 19:09:00 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.36D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 19:09:11 2024, MaxMem= 262144000 cpu: 11.7 elap: 11.7 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 19:09:13 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999991 -0.000805 -0.001452 0.004012 Ang= -0.50 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= -553.345888377354 Leave Link 401 at Mon Aug 12 19:09:30 2024, MaxMem= 262144000 cpu: 17.0 elap: 17.1 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.276624645974 DIIS: error= 5.30D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.276624645974 IErMin= 1 ErrMin= 5.30D-04 ErrMax= 5.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-04 BMatP= 1.09D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.30D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=1.46D-04 MaxDP=8.13D-03 OVMax= 3.30D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.45D-04 CP: 1.00D+00 E= -553.276797199809 Delta-E= -0.000172553834 Rises=F Damp=F DIIS: error= 6.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276797199809 IErMin= 2 ErrMin= 6.20D-05 ErrMax= 6.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-06 BMatP= 1.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.591D-01 0.106D+01 Coeff: -0.591D-01 0.106D+01 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.66D-05 MaxDP=5.38D-04 DE=-1.73D-04 OVMax= 4.76D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.63D-05 CP: 1.00D+00 1.02D+00 E= -553.276798200596 Delta-E= -0.000001000788 Rises=F Damp=F DIIS: error= 5.36D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -553.276798200596 IErMin= 3 ErrMin= 5.36D-05 ErrMax= 5.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.48D-06 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.389D-01 0.595D+00 0.443D+00 Coeff: -0.389D-01 0.595D+00 0.443D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=6.99D-06 MaxDP=7.00D-04 DE=-1.00D-06 OVMax= 3.24D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 6.34D-06 CP: 1.00D+00 1.02D+00 8.62D-01 E= -553.276799129925 Delta-E= -0.000000929329 Rises=F Damp=F DIIS: error= 2.22D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276799129925 IErMin= 4 ErrMin= 2.22D-05 ErrMax= 2.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.21D-07 BMatP= 1.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.148D+00 0.282D+00 0.581D+00 Coeff: -0.109D-01 0.148D+00 0.282D+00 0.581D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.88D-06 MaxDP=5.23D-04 DE=-9.29D-07 OVMax= 1.22D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.98D-06 CP: 1.00D+00 1.03D+00 8.20D-01 5.59D-01 E= -553.276799280145 Delta-E= -0.000000150220 Rises=F Damp=F DIIS: error= 5.91D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276799280145 IErMin= 5 ErrMin= 5.91D-06 ErrMax= 5.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 2.21D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.227D-02 0.227D-01 0.109D+00 0.313D+00 0.557D+00 Coeff: -0.227D-02 0.227D-01 0.109D+00 0.313D+00 0.557D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=1.05D-06 MaxDP=1.41D-04 DE=-1.50D-07 OVMax= 2.83D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.93D-07 CP: 1.00D+00 1.02D+00 8.45D-01 6.25D-01 7.50D-01 E= -553.276799291791 Delta-E= -0.000000011646 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276799291791 IErMin= 6 ErrMin= 1.72D-06 ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-09 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.218D-04-0.577D-02 0.268D-01 0.106D+00 0.309D+00 0.565D+00 Coeff: 0.218D-04-0.577D-02 0.268D-01 0.106D+00 0.309D+00 0.565D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=3.34D-07 MaxDP=1.95D-05 DE=-1.16D-08 OVMax= 7.75D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 1.00D+00 1.02D+00 8.54D-01 6.44D-01 7.64D-01 CP: 5.72D-01 E= -553.276799293062 Delta-E= -0.000000001271 Rises=F Damp=F DIIS: error= 5.14D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276799293062 IErMin= 7 ErrMin= 5.14D-07 ErrMax= 5.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-10 BMatP= 1.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.242D-03-0.587D-02 0.435D-02 0.280D-01 0.116D+00 0.316D+00 Coeff-Com: 0.541D+00 Coeff: 0.242D-03-0.587D-02 0.435D-02 0.280D-01 0.116D+00 0.316D+00 Coeff: 0.541D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=8.42D-08 MaxDP=4.51D-06 DE=-1.27D-09 OVMax= 2.53D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.26D-08 CP: 1.00D+00 1.02D+00 8.55D-01 6.42D-01 7.68D-01 CP: 6.17D-01 6.57D-01 E= -553.276799293225 Delta-E= -0.000000000163 Rises=F Damp=F DIIS: error= 1.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.276799293225 IErMin= 8 ErrMin= 1.18D-07 ErrMax= 1.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.01D-12 BMatP= 2.00D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.821D-04-0.156D-02-0.551D-03 0.605D-03 0.139D-01 0.642D-01 Coeff-Com: 0.190D+00 0.733D+00 Coeff: 0.821D-04-0.156D-02-0.551D-03 0.605D-03 0.139D-01 0.642D-01 Coeff: 0.190D+00 0.733D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=2.29D-08 MaxDP=1.25D-06 DE=-1.63D-10 OVMax= 8.33D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 1.02D+00 8.55D-01 6.41D-01 7.72D-01 CP: 6.29D-01 6.76D-01 8.94D-01 E= -553.276799293235 Delta-E= -0.000000000010 Rises=F Damp=F DIIS: error= 6.45D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.276799293235 IErMin= 9 ErrMin= 6.45D-08 ErrMax= 6.45D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-12 BMatP= 6.01D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.193D-04-0.229D-03-0.701D-03-0.220D-02-0.344D-02 0.431D-02 Coeff-Com: 0.481D-01 0.366D+00 0.588D+00 Coeff: 0.193D-04-0.229D-03-0.701D-03-0.220D-02-0.344D-02 0.431D-02 Coeff: 0.481D-01 0.366D+00 0.588D+00 Gap= 0.214 Goal= None Shift= 0.000 RMSDP=7.63D-09 MaxDP=4.05D-07 DE=-9.78D-12 OVMax= 2.52D-07 SCF Done: E(RB3LYP) = -553.276799293 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0036 KE= 5.512738993858D+02 PE=-2.525584295153D+03 EE= 8.003342224096D+02 Leave Link 502 at Mon Aug 12 19:12:15 2024, MaxMem= 262144000 cpu: 164.1 elap: 164.8 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 19:12:19 2024, MaxMem= 262144000 cpu: 4.0 elap: 4.0 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 19:12:20 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 19:13:05 2024, MaxMem= 262144000 cpu: 44.8 elap: 45.0 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.73876951D+00-4.55684467D-01-3.40622184D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000006498 -0.000144075 -0.000140071 2 6 -0.000035834 0.000093657 0.000166205 3 8 0.000067142 -0.000023524 -0.000077852 4 8 -0.000115376 -0.000068235 0.000014018 5 6 0.000090791 0.000168825 0.000045707 6 6 0.000105273 -0.000035603 0.000038412 7 6 -0.000104982 -0.000045217 0.000011705 8 6 -0.000043899 -0.000017843 0.000007201 9 8 -0.000168335 0.000053126 -0.000031025 10 7 -0.000143414 -0.000073798 0.000021694 11 1 -0.000003822 -0.000030110 -0.000039774 12 1 -0.000011341 0.000005550 -0.000003793 13 1 0.000025999 -0.000000995 -0.000031326 14 1 0.000023827 -0.000007825 0.000037922 15 1 -0.000012744 0.000006958 -0.000019960 16 1 0.000003543 0.000021207 0.000004716 17 1 0.000029116 0.000016498 -0.000000347 18 1 0.000001357 -0.000002918 0.000023926 19 1 0.000004836 -0.000003669 -0.000024488 20 1 0.000250062 0.000041434 -0.000030127 21 1 0.000022137 0.000017629 0.000046226 22 1 0.000009165 0.000028925 -0.000018971 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250062 RMS 0.000068905 Leave Link 716 at Mon Aug 12 19:13:05 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000138108 RMS 0.000036113 Search for a local minimum. Step number 17 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .36113D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 4 6 7 8 9 10 11 12 13 14 15 16 17 DE= -1.60D-06 DEPred=-5.54D-07 R= 2.89D+00 TightC=F SS= 1.41D+00 RLast= 5.13D-02 DXNew= 7.8826D-01 1.5402D-01 Trust test= 2.89D+00 RLast= 5.13D-02 DXMaxT set to 4.69D-01 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00023 0.00177 0.00233 0.00391 0.00595 Eigenvalues --- 0.01764 0.02193 0.02344 0.02465 0.03803 Eigenvalues --- 0.04861 0.05613 0.05814 0.05893 0.07383 Eigenvalues --- 0.07712 0.08391 0.09009 0.10105 0.10379 Eigenvalues --- 0.10889 0.11495 0.12027 0.12152 0.15256 Eigenvalues --- 0.15808 0.15978 0.16002 0.16045 0.16123 Eigenvalues --- 0.16272 0.16390 0.17110 0.17402 0.20758 Eigenvalues --- 0.22321 0.23404 0.25023 0.28532 0.28810 Eigenvalues --- 0.32827 0.33902 0.34574 0.34750 0.35012 Eigenvalues --- 0.35085 0.35157 0.35207 0.35358 0.35860 Eigenvalues --- 0.36494 0.40300 0.42180 0.43323 0.43994 Eigenvalues --- 0.44403 0.45256 0.51879 0.62567 1.02000 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 17 16 15 14 13 12 11 10 9 8 RFO step: Lambda=-2.52928339D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.60D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8556411997D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 6.42D-04 Info= 0 Equed=N FErr= 9.49D-15 BErr= 4.14D-17 RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.68178 -1.68178 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01646641 RMS(Int)= 0.00021012 Iteration 2 RMS(Cart)= 0.00022116 RMS(Int)= 0.00000134 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000134 ITry= 1 IFail=0 DXMaxC= 7.17D-02 DCOld= 1.00D+10 DXMaxT= 4.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68481 0.00003 0.00027 0.00002 0.00029 2.68510 R2 2.68362 -0.00013 -0.00051 -0.00009 -0.00060 2.68302 R3 2.67653 0.00009 -0.00050 0.00027 -0.00023 2.67630 R4 2.06778 -0.00002 0.00003 -0.00007 -0.00004 2.06774 R5 2.05884 0.00001 0.00002 0.00002 0.00003 2.05887 R6 2.74549 0.00001 -0.00031 0.00009 -0.00022 2.74527 R7 2.73144 -0.00011 0.00151 -0.00046 0.00105 2.73250 R8 2.91852 -0.00000 -0.00027 0.00008 -0.00018 2.91834 R9 2.86644 0.00001 0.00025 0.00002 0.00027 2.86670 R10 2.81484 0.00008 -0.00024 0.00007 -0.00016 2.81468 R11 2.31134 -0.00006 0.00029 -0.00009 0.00020 2.31154 R12 2.07086 -0.00001 -0.00023 -0.00005 -0.00027 2.07059 R13 2.05624 -0.00001 -0.00012 -0.00002 -0.00015 2.05610 R14 2.06380 0.00001 0.00051 0.00000 0.00051 2.06430 R15 2.06079 0.00002 0.00004 0.00002 0.00006 2.06084 R16 2.06085 -0.00002 0.00008 -0.00005 0.00003 2.06087 R17 2.06432 0.00000 0.00005 -0.00002 0.00003 2.06435 R18 3.04814 0.00014 0.00058 0.00072 0.00130 3.04944 R19 1.93392 0.00000 -0.00011 0.00006 -0.00006 1.93387 R20 2.01890 -0.00011 0.00011 -0.00026 -0.00015 2.01875 R21 1.92962 0.00005 0.00000 0.00005 0.00006 1.92968 R22 1.92948 -0.00000 -0.00004 0.00001 -0.00003 1.92945 A1 1.86249 0.00004 -0.00006 0.00018 0.00012 1.86261 A2 1.82418 -0.00006 0.00011 -0.00033 -0.00022 1.82395 A3 1.93000 -0.00002 0.00015 -0.00016 -0.00001 1.92999 A4 1.92369 0.00003 -0.00004 0.00013 0.00009 1.92379 A5 1.93744 -0.00000 0.00031 -0.00018 0.00013 1.93757 A6 1.87471 0.00003 -0.00010 0.00020 0.00010 1.87482 A7 1.96775 0.00002 -0.00040 0.00030 -0.00009 1.96766 A8 1.74126 -0.00002 -0.00005 0.00018 0.00013 1.74139 A9 1.78581 0.00001 -0.00025 -0.00019 -0.00044 1.78537 A10 1.82381 0.00003 -0.00018 0.00010 -0.00008 1.82373 A11 1.91916 -0.00002 0.00222 -0.00011 0.00211 1.92127 A12 1.93665 -0.00002 0.00013 -0.00005 0.00008 1.93673 A13 1.85700 -0.00004 -0.00050 -0.00014 -0.00064 1.85637 A14 1.95574 0.00003 -0.00073 0.00023 -0.00050 1.95524 A15 1.96482 0.00001 -0.00086 -0.00002 -0.00089 1.96393 A16 2.04468 0.00003 0.00041 0.00004 0.00045 2.04513 A17 2.09703 -0.00004 -0.00047 -0.00011 -0.00058 2.09644 A18 2.14118 0.00001 0.00006 0.00007 0.00013 2.14131 A19 1.90372 0.00000 0.00249 0.00002 0.00251 1.90623 A20 1.92288 -0.00004 0.00061 -0.00021 0.00039 1.92327 A21 1.92255 0.00001 -0.00262 -0.00000 -0.00263 1.91992 A22 1.90629 0.00003 0.00226 0.00015 0.00241 1.90870 A23 1.86334 0.00000 -0.00221 0.00013 -0.00208 1.86126 A24 1.94373 0.00000 -0.00048 -0.00007 -0.00055 1.94318 A25 1.89347 0.00002 -0.00046 0.00016 -0.00030 1.89317 A26 1.92258 -0.00007 0.00064 -0.00036 0.00027 1.92286 A27 1.93578 0.00004 -0.00010 0.00017 0.00008 1.93586 A28 1.89597 0.00003 -0.00022 0.00010 -0.00011 1.89586 A29 1.90946 -0.00003 0.00033 -0.00012 0.00021 1.90967 A30 1.90607 0.00001 -0.00019 0.00005 -0.00015 1.90592 A31 2.27725 0.00005 -0.00166 0.00067 -0.00100 2.27625 A32 1.85241 -0.00000 0.00045 -0.00033 0.00013 1.85253 A33 1.91407 -0.00000 -0.00019 -0.00001 -0.00020 1.91387 A34 1.92573 -0.00004 0.00051 -0.00016 0.00035 1.92608 A35 1.92513 -0.00001 -0.00067 0.00014 -0.00053 1.92460 A36 1.93827 0.00003 0.00012 0.00017 0.00029 1.93857 A37 1.90771 0.00001 -0.00021 0.00017 -0.00004 1.90767 A38 3.11164 -0.00001 -0.00177 -0.00119 -0.00296 3.10868 A39 3.14942 -0.00000 -0.00227 0.00062 -0.00166 3.14776 D1 0.42078 -0.00001 0.00067 -0.00048 0.00019 0.42097 D2 -1.66531 0.00004 0.00016 0.00001 0.00017 -1.66514 D3 2.43032 0.00000 0.00059 -0.00036 0.00023 2.43055 D4 0.08945 0.00000 -0.00047 0.00053 0.00006 0.08951 D5 2.07628 -0.00003 -0.00015 0.00037 0.00022 2.07650 D6 -2.02164 -0.00004 0.00044 0.00022 0.00066 -2.02098 D7 -0.74904 0.00003 -0.00075 0.00021 -0.00054 -0.74958 D8 1.33204 -0.00002 -0.00035 -0.00027 -0.00062 1.33142 D9 -2.79263 0.00002 -0.00071 0.00013 -0.00058 -2.79321 D10 0.79775 -0.00000 0.00022 0.00022 0.00045 0.79820 D11 -0.55002 -0.00002 0.00015 -0.00041 -0.00026 -0.55028 D12 -2.58045 0.00001 -0.00205 -0.00027 -0.00232 -2.58278 D13 1.54836 -0.00000 -0.00019 -0.00029 -0.00048 1.54788 D14 0.91433 -0.00001 -0.01690 0.00038 -0.01652 0.89781 D15 -2.25317 -0.00001 -0.01681 0.00036 -0.01644 -2.26962 D16 2.87978 -0.00000 -0.01633 0.00038 -0.01595 2.86383 D17 -0.28772 -0.00000 -0.01623 0.00036 -0.01587 -0.30359 D18 -1.25471 0.00001 -0.01811 0.00055 -0.01756 -1.27227 D19 1.86098 0.00001 -0.01802 0.00053 -0.01749 1.84349 D20 1.12137 0.00003 -0.00022 0.00100 0.00078 1.12215 D21 -0.95187 0.00003 -0.00004 0.00099 0.00094 -0.95093 D22 -3.06421 0.00003 -0.00016 0.00106 0.00089 -3.06332 D23 -0.90998 -0.00002 0.00038 0.00076 0.00114 -0.90884 D24 -2.98322 -0.00002 0.00055 0.00075 0.00130 -2.98191 D25 1.18762 -0.00001 0.00043 0.00082 0.00126 1.18888 D26 -3.00245 0.00001 0.00215 0.00079 0.00294 -2.99951 D27 1.20750 0.00000 0.00232 0.00078 0.00311 1.21060 D28 -0.90485 0.00001 0.00220 0.00085 0.00306 -0.90179 D29 1.19552 -0.00001 -0.03253 -0.00017 -0.03271 1.16281 D30 -2.99538 0.00000 -0.02784 -0.00010 -0.02794 -3.02332 D31 -0.84423 -0.00002 -0.02982 -0.00034 -0.03015 -0.87438 D32 -1.91946 -0.00001 -0.03262 -0.00014 -0.03277 -1.95223 D33 0.17283 -0.00000 -0.02793 -0.00007 -0.02800 0.14483 D34 2.32398 -0.00002 -0.02991 -0.00031 -0.03022 2.29376 D35 0.07991 0.00003 0.00910 -0.00006 0.00904 0.08896 D36 -3.08907 0.00003 0.00921 -0.00009 0.00913 -3.07994 D37 -0.04700 -0.00002 -0.00028 -0.00222 -0.00250 -0.04950 D38 2.01723 -0.00003 -0.00139 -0.00263 -0.00402 2.01321 D39 -2.13622 0.00001 -0.00182 -0.00166 -0.00348 -2.13970 Item Value Threshold Converged? Maximum Force 0.000138 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.071733 0.001800 NO RMS Displacement 0.016470 0.001200 NO Predicted change in Energy=-1.274069D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 19:14:46 2024, MaxMem= 262144000 cpu: 100.1 elap: 100.5 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.080781 1.168847 0.658330 2 6 0 -0.000502 2.023565 1.006744 3 8 0 0.879577 1.952291 -0.100554 4 8 0 0.839781 0.522673 -0.355599 5 6 0 -0.575971 0.236859 -0.286324 6 6 0 -0.703260 -1.199677 0.266015 7 6 0 -2.038653 -1.615897 0.777857 8 6 0 -1.256763 0.404698 -1.631546 9 8 0 0.260645 -1.952507 0.246269 10 7 0 2.797246 -1.467834 -0.476071 11 1 0 0.488849 1.672156 1.920158 12 1 0 -0.345305 3.054215 1.083504 13 1 0 -1.005348 1.390048 -2.025471 14 1 0 -2.339325 0.341789 -1.515614 15 1 0 -0.925527 -0.362864 -2.334746 16 1 0 -2.747516 -1.658438 -0.056579 17 1 0 -1.972837 -2.596082 1.245551 18 1 0 -2.421284 -0.867496 1.475560 19 1 0 2.801713 -0.494973 -0.793537 20 1 0 1.790757 -1.682006 -0.189152 21 1 0 3.422856 -1.570824 0.324389 22 1 0 3.104806 -2.087815 -1.226748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.420893 0.000000 3 O 2.243366 1.416238 0.000000 4 O 2.265866 2.194249 1.452735 0.000000 5 C 1.419791 2.279366 2.257396 1.445974 0.000000 6 C 2.430297 3.381100 3.546075 2.394550 1.544318 7 C 2.947305 4.177575 4.692509 3.760796 2.589329 8 C 2.420418 3.340583 3.050071 2.457124 1.516993 9 O 3.422290 4.056559 3.968729 2.612310 2.403520 10 N 4.824733 4.713385 3.939000 2.794334 3.784253 11 H 2.075877 1.094201 2.077119 2.573623 2.839451 12 H 2.067924 1.089506 2.028933 3.143907 3.141200 13 H 2.693957 3.256591 2.752156 2.635396 2.130455 14 H 2.644615 3.828936 3.867485 3.388962 2.152111 15 H 3.365820 4.209070 3.689167 2.795981 2.162842 16 H 3.358965 4.715282 5.118115 4.208962 2.891460 17 H 3.913475 5.028744 5.534976 4.494567 3.510475 18 H 2.571285 3.799764 4.618551 3.990020 2.780111 19 H 4.466539 4.175698 3.188092 2.253125 3.493077 20 H 4.134165 4.286028 3.747828 2.406797 3.048424 21 H 5.282050 5.010451 4.365911 3.393728 4.430723 22 H 5.628366 5.615591 4.747885 3.564251 4.453832 6 7 8 9 10 6 C 0.000000 7 C 1.489462 0.000000 8 C 2.545805 3.240274 0.000000 9 O 1.223215 2.383834 3.374186 0.000000 10 N 3.588334 4.998018 4.612645 2.681609 0.000000 11 H 3.522036 4.301675 4.155504 3.999021 4.574948 12 H 4.346496 4.977027 3.901563 5.112281 5.723359 13 H 3.471144 4.238169 1.090551 4.235117 5.002784 14 H 2.868280 3.030338 1.090567 3.889457 5.544344 15 H 2.741097 3.535171 1.092410 3.255089 4.305191 16 H 2.119790 1.095709 2.993225 3.037635 5.563874 17 H 2.126326 1.088040 4.218427 2.530059 5.195250 18 H 2.127193 1.092383 3.553687 3.143430 5.603778 19 H 3.728819 5.211036 4.240624 3.108477 1.023359 20 H 2.580686 3.950172 3.965125 1.613693 1.068275 21 H 4.143186 5.480488 5.443088 3.186120 1.021142 22 H 4.185510 5.540426 5.039818 3.205828 1.021022 11 12 13 14 15 11 H 0.000000 12 H 1.818211 0.000000 13 H 4.228498 3.587595 0.000000 14 H 4.644671 4.253091 1.771523 0.000000 15 H 4.924020 4.868010 1.781775 1.779421 0.000000 16 H 5.047217 5.411054 4.025538 2.509246 3.191896 17 H 4.973213 5.882260 5.246413 4.048386 4.347717 18 H 3.887978 4.454573 4.399840 3.227415 4.124363 19 H 4.172521 5.101347 4.423197 5.258501 4.035479 20 H 4.170678 5.349225 4.541783 4.786735 3.704309 21 H 4.655298 6.013841 5.822164 6.344007 5.238186 22 H 5.557304 6.609161 5.443055 5.968666 4.521802 16 17 18 19 20 16 H 0.000000 17 H 1.781809 0.000000 18 H 1.754840 1.800560 0.000000 19 H 5.717578 5.600792 5.706774 0.000000 20 H 4.540270 4.130200 4.601737 1.672233 0.000000 21 H 6.182742 5.568949 5.997819 1.671237 1.714594 22 H 5.983588 5.670366 6.271308 1.678298 1.722791 21 22 21 H 0.000000 22 H 1.665672 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.83D-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 8 0 -1.671882 -0.112735 -0.477870 2 6 0 -1.507334 -1.440823 -0.955406 3 8 0 -0.682268 -2.065697 0.011303 4 8 0 0.286220 -1.005484 0.231343 5 6 0 -0.558262 0.161291 0.359128 6 6 0 0.251220 1.348325 -0.207092 7 6 0 -0.501623 2.591735 -0.532142 8 6 0 -0.999689 0.389913 1.792356 9 8 0 1.462824 1.254159 -0.346391 10 7 0 3.068564 -0.862801 0.015698 11 1 0 -1.027505 -1.439296 -1.938788 12 1 0 -2.463723 -1.962687 -0.954292 13 1 0 -1.433790 -0.535682 2.172004 14 1 0 -1.758376 1.172324 1.831921 15 1 0 -0.153235 0.678183 2.419871 16 1 0 -0.884648 3.034056 0.394261 17 1 0 0.150409 3.306233 -1.030316 18 1 0 -1.371805 2.351670 -1.147327 19 1 0 2.453939 -1.607387 0.354948 20 1 0 2.446159 -0.006689 -0.128856 21 1 0 3.493608 -1.144631 -0.868971 22 1 0 3.803995 -0.671074 0.697511 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3705360 1.2397024 0.8307577 Leave Link 202 at Mon Aug 12 19:14:47 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.7179052373 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307187868 Hartrees. Nuclear repulsion after empirical dispersion term = 620.6871864505 Hartrees. Leave Link 301 at Mon Aug 12 19:14:48 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.35D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 19:14:59 2024, MaxMem= 262144000 cpu: 11.4 elap: 11.4 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 19:15:01 2024, MaxMem= 262144000 cpu: 1.6 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999977 -0.001348 -0.002363 0.006226 Ang= -0.78 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= -553.345890435895 Leave Link 401 at Mon Aug 12 19:15:18 2024, MaxMem= 262144000 cpu: 16.8 elap: 16.9 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.276322359343 DIIS: error= 8.88D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.276322359343 IErMin= 1 ErrMin= 8.88D-04 ErrMax= 8.88D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.98D-04 BMatP= 2.98D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.88D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.415 Goal= None Shift= 0.000 RMSDP=2.41D-04 MaxDP=1.22D-02 OVMax= 5.56D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.40D-04 CP: 1.00D+00 E= -553.276795508750 Delta-E= -0.000473149407 Rises=F Damp=F DIIS: error= 1.00D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276795508750 IErMin= 2 ErrMin= 1.00D-04 ErrMax= 1.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-06 BMatP= 2.98D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.00D-03 Coeff-Com: -0.589D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.588D-01 0.106D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.83D-05 MaxDP=9.15D-04 DE=-4.73D-04 OVMax= 8.24D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.79D-05 CP: 1.00D+00 1.02D+00 E= -553.276797865216 Delta-E= -0.000002356467 Rises=F Damp=F DIIS: error= 9.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -553.276797865216 IErMin= 3 ErrMin= 9.15D-05 ErrMax= 9.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.74D-06 BMatP= 3.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-01 0.614D+00 0.426D+00 Coeff: -0.402D-01 0.614D+00 0.426D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.30D-05 MaxDP=1.50D-03 DE=-2.36D-06 OVMax= 5.55D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 1.02D+00 8.47D-01 E= -553.276800908822 Delta-E= -0.000003043606 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276800908822 IErMin= 4 ErrMin= 3.44D-05 ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-07 BMatP= 3.74D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.147D+00 0.265D+00 0.599D+00 Coeff: -0.109D-01 0.147D+00 0.265D+00 0.599D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.72D-06 MaxDP=9.42D-04 DE=-3.04D-06 OVMax= 1.83D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.25D-06 CP: 1.00D+00 1.02D+00 8.11D-01 5.77D-01 E= -553.276801301332 Delta-E= -0.000000392510 Rises=F Damp=F DIIS: error= 8.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276801301332 IErMin= 5 ErrMin= 8.06D-06 ErrMax= 8.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.18D-08 BMatP= 5.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-02 0.210D-01 0.996D-01 0.312D+00 0.569D+00 Coeff: -0.216D-02 0.210D-01 0.996D-01 0.312D+00 0.569D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.65D-06 MaxDP=2.18D-04 DE=-3.93D-07 OVMax= 3.84D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 7.68D-07 CP: 1.00D+00 1.02D+00 8.34D-01 6.39D-01 7.74D-01 E= -553.276801330373 Delta-E= -0.000000029040 Rises=F Damp=F DIIS: error= 2.71D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276801330373 IErMin= 6 ErrMin= 2.71D-06 ErrMax= 2.71D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.83D-09 BMatP= 4.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D-04-0.615D-02 0.239D-01 0.103D+00 0.311D+00 0.568D+00 Coeff: 0.523D-04-0.615D-02 0.239D-01 0.103D+00 0.311D+00 0.568D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.46D-07 MaxDP=3.27D-05 DE=-2.90D-08 OVMax= 1.23D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.65D-07 CP: 1.00D+00 1.02D+00 8.43D-01 6.56D-01 7.82D-01 CP: 5.57D-01 E= -553.276801333593 Delta-E= -0.000000003220 Rises=F Damp=F DIIS: error= 8.78D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276801333593 IErMin= 7 ErrMin= 8.78D-07 ErrMax= 8.78D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.36D-10 BMatP= 4.83D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-03-0.587D-02 0.396D-02 0.278D-01 0.118D+00 0.320D+00 Coeff-Com: 0.536D+00 Coeff: 0.244D-03-0.587D-02 0.396D-02 0.278D-01 0.118D+00 0.320D+00 Coeff: 0.536D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.36D-07 MaxDP=6.57D-06 DE=-3.22D-09 OVMax= 4.08D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 8.59D-08 CP: 1.00D+00 1.02D+00 8.44D-01 6.55D-01 7.86D-01 CP: 6.12D-01 6.62D-01 E= -553.276801334012 Delta-E= -0.000000000419 Rises=F Damp=F DIIS: error= 1.93D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.276801334012 IErMin= 8 ErrMin= 1.93D-07 ErrMax= 1.93D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 5.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.821D-04-0.155D-02-0.535D-03 0.583D-03 0.139D-01 0.656D-01 Coeff-Com: 0.192D+00 0.730D+00 Coeff: 0.821D-04-0.155D-02-0.535D-03 0.583D-03 0.139D-01 0.656D-01 Coeff: 0.192D+00 0.730D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.86D-08 MaxDP=2.26D-06 DE=-4.19D-10 OVMax= 1.33D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.02D-08 CP: 1.00D+00 1.02D+00 8.44D-01 6.54D-01 7.90D-01 CP: 6.22D-01 6.80D-01 8.96D-01 E= -553.276801334027 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 7.98D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.276801334027 IErMin= 9 ErrMin= 7.98D-08 ErrMax= 7.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.13D-12 BMatP= 1.67D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.175D-04-0.192D-03-0.644D-03-0.223D-02-0.396D-02 0.328D-02 Coeff-Com: 0.462D-01 0.354D+00 0.603D+00 Coeff: 0.175D-04-0.192D-03-0.644D-03-0.223D-02-0.396D-02 0.328D-02 Coeff: 0.462D-01 0.354D+00 0.603D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.27D-08 MaxDP=5.87D-07 DE=-1.46D-11 OVMax= 3.78D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 8.72D-09 CP: 1.00D+00 1.02D+00 8.44D-01 6.54D-01 7.90D-01 CP: 6.21D-01 6.98D-01 9.42D-01 8.38D-01 E= -553.276801334020 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 7.59D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -553.276801334027 IErMin=10 ErrMin= 7.59D-08 ErrMax= 7.59D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-12 BMatP= 3.13D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.430D-05 0.192D-03-0.382D-03-0.186D-02-0.615D-02-0.115D-01 Coeff-Com: -0.341D-02 0.124D+00 0.432D+00 0.468D+00 Coeff: -0.430D-05 0.192D-03-0.382D-03-0.186D-02-0.615D-02-0.115D-01 Coeff: -0.341D-02 0.124D+00 0.432D+00 0.468D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.23D-09 MaxDP=7.81D-07 DE= 7.28D-12 OVMax= 2.51D-07 SCF Done: E(RB3LYP) = -553.276801334 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0036 KE= 5.512730984630D+02 PE=-2.525558512192D+03 EE= 8.003214259450D+02 Leave Link 502 at Mon Aug 12 19:18:19 2024, MaxMem= 262144000 cpu: 180.7 elap: 181.5 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 19:18:23 2024, MaxMem= 262144000 cpu: 4.0 elap: 4.0 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 19:18:24 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 19:19:09 2024, MaxMem= 262144000 cpu: 45.1 elap: 45.3 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.72948229D+00-4.91276928D-01-4.33169619D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000000742 -0.000154094 -0.000131206 2 6 -0.000100212 0.000077151 0.000161617 3 8 0.000157676 0.000005841 -0.000104994 4 8 -0.000214394 -0.000067069 0.000040381 5 6 0.000202308 0.000179410 0.000085220 6 6 0.000071569 -0.000164810 0.000057284 7 6 -0.000120797 -0.000007266 -0.000020469 8 6 -0.000055864 -0.000017732 -0.000019084 9 8 -0.000187324 0.000189134 -0.000056174 10 7 -0.000115987 -0.000146465 0.000101528 11 1 0.000009966 -0.000043113 -0.000043034 12 1 -0.000013279 -0.000011865 -0.000022569 13 1 0.000016610 -0.000016564 -0.000034316 14 1 0.000041617 -0.000008133 0.000051752 15 1 -0.000014164 0.000027901 -0.000010536 16 1 0.000034218 0.000011855 0.000017497 17 1 0.000034339 0.000022705 0.000012124 18 1 0.000016409 -0.000015829 0.000018666 19 1 -0.000021160 0.000038775 -0.000043504 20 1 0.000233608 0.000049051 -0.000057236 21 1 0.000023469 0.000020559 0.000031110 22 1 0.000002133 0.000030559 -0.000034057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233608 RMS 0.000087864 Leave Link 716 at Mon Aug 12 19:19:10 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000162010 RMS 0.000047592 Search for a local minimum. Step number 18 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .47592D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 4 6 7 8 9 10 11 12 13 14 15 16 17 18 DE= -2.04D-06 DEPred=-1.27D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 8.65D-02 DXNew= 7.8826D-01 2.5952D-01 Trust test= 1.60D+00 RLast= 8.65D-02 DXMaxT set to 4.69D-01 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00015 0.00160 0.00225 0.00366 0.00575 Eigenvalues --- 0.01746 0.02195 0.02312 0.02475 0.03725 Eigenvalues --- 0.04742 0.05610 0.05828 0.05891 0.07376 Eigenvalues --- 0.07739 0.08353 0.08937 0.10095 0.10374 Eigenvalues --- 0.10845 0.11520 0.11916 0.12168 0.15222 Eigenvalues --- 0.15778 0.15922 0.16003 0.16038 0.16093 Eigenvalues --- 0.16314 0.16386 0.17107 0.17370 0.19947 Eigenvalues --- 0.22419 0.24042 0.25207 0.28590 0.28822 Eigenvalues --- 0.32698 0.33850 0.34517 0.34729 0.34952 Eigenvalues --- 0.35085 0.35109 0.35186 0.35280 0.35595 Eigenvalues --- 0.36491 0.40469 0.41873 0.43098 0.44035 Eigenvalues --- 0.44524 0.45318 0.49864 0.62501 1.04926 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 18 17 16 15 14 13 12 11 10 9 RFO step: Lambda=-1.78259315D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -2.04D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.7341845922D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 4.21D-10 Info= 0 Equed=N FErr= 8.17D-08 BErr= 3.81D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 4.82D-10 Info= 0 Equed=N FErr= 6.41D-08 BErr= 2.69D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 9.25D-10 Info= 0 Equed=N FErr= 3.08D-08 BErr= 4.58D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.07D-09 Info= 0 Equed=N FErr= 2.82D-08 BErr= 2.87D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 1.53D-08 Info= 0 Equed=N FErr= 1.16D-09 BErr= 4.40D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 4.79D-08 Info= 0 Equed=N FErr= 5.29D-10 BErr= 6.83D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 9.91D-08 Info= 0 Equed=N FErr= 1.49D-10 BErr= 5.08D-17 DIIS inversion failure, remove point 4. InvSVX: RCond= 7.44D-07 Info= 0 Equed=N FErr= 7.40D-12 BErr= 2.82D-17 RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.97954 -1.12164 0.14211 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01482367 RMS(Int)= 0.00016490 Iteration 2 RMS(Cart)= 0.00017509 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000139 ITry= 1 IFail=0 DXMaxC= 6.40D-02 DCOld= 1.00D+10 DXMaxT= 4.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68510 0.00001 0.00026 -0.00003 0.00023 2.68533 R2 2.68302 -0.00016 -0.00055 -0.00035 -0.00089 2.68212 R3 2.67630 0.00012 -0.00018 0.00025 0.00006 2.67636 R4 2.06774 -0.00002 -0.00005 -0.00001 -0.00006 2.06768 R5 2.05887 -0.00001 0.00003 -0.00007 -0.00004 2.05883 R6 2.74527 0.00000 -0.00019 0.00006 -0.00012 2.74515 R7 2.73250 -0.00016 0.00091 -0.00003 0.00088 2.73338 R8 2.91834 -0.00001 -0.00016 0.00002 -0.00013 2.91820 R9 2.86670 0.00001 0.00024 0.00001 0.00025 2.86695 R10 2.81468 0.00004 -0.00014 0.00009 -0.00005 2.81463 R11 2.31154 -0.00016 0.00017 -0.00010 0.00007 2.31161 R12 2.07059 -0.00003 -0.00025 -0.00004 -0.00029 2.07030 R13 2.05610 -0.00001 -0.00013 0.00001 -0.00012 2.05598 R14 2.06430 -0.00001 0.00045 -0.00003 0.00042 2.06473 R15 2.06084 0.00000 0.00005 0.00000 0.00005 2.06090 R16 2.06087 -0.00004 0.00002 -0.00002 -0.00001 2.06087 R17 2.06435 -0.00002 0.00003 -0.00003 -0.00000 2.06435 R18 3.04944 0.00011 0.00123 0.00086 0.00209 3.05152 R19 1.93387 0.00005 -0.00004 0.00009 0.00005 1.93392 R20 2.01875 -0.00013 -0.00016 -0.00027 -0.00043 2.01832 R21 1.92968 0.00004 0.00005 0.00001 0.00007 1.92974 R22 1.92945 0.00001 -0.00003 0.00001 -0.00001 1.92944 A1 1.86261 0.00001 0.00012 -0.00019 -0.00006 1.86255 A2 1.82395 -0.00002 -0.00023 0.00016 -0.00006 1.82389 A3 1.92999 -0.00003 -0.00002 0.00005 0.00003 1.93002 A4 1.92379 0.00002 0.00009 -0.00019 -0.00010 1.92369 A5 1.93757 -0.00003 0.00010 -0.00024 -0.00014 1.93743 A6 1.87482 0.00001 0.00011 -0.00004 0.00007 1.87488 A7 1.96766 0.00004 -0.00006 0.00024 0.00018 1.96784 A8 1.74139 -0.00008 0.00013 -0.00043 -0.00030 1.74109 A9 1.78537 0.00006 -0.00041 0.00044 0.00003 1.78539 A10 1.82373 0.00004 -0.00006 0.00022 0.00016 1.82389 A11 1.92127 -0.00001 0.00187 0.00015 0.00203 1.92329 A12 1.93673 -0.00003 0.00007 -0.00025 -0.00019 1.93654 A13 1.85637 -0.00004 -0.00058 -0.00016 -0.00074 1.85563 A14 1.95524 0.00004 -0.00043 0.00032 -0.00011 1.95513 A15 1.96393 0.00001 -0.00079 -0.00024 -0.00104 1.96289 A16 2.04513 0.00006 0.00041 0.00020 0.00061 2.04574 A17 2.09644 -0.00011 -0.00053 -0.00031 -0.00084 2.09560 A18 2.14131 0.00006 0.00012 0.00011 0.00023 2.14154 A19 1.90623 -0.00001 0.00224 -0.00004 0.00220 1.90842 A20 1.92327 -0.00004 0.00033 -0.00015 0.00018 1.92345 A21 1.91992 0.00000 -0.00235 0.00006 -0.00229 1.91763 A22 1.90870 0.00004 0.00217 0.00008 0.00224 1.91094 A23 1.86126 0.00002 -0.00185 0.00020 -0.00165 1.85961 A24 1.94318 -0.00000 -0.00050 -0.00014 -0.00064 1.94254 A25 1.89317 0.00004 -0.00026 0.00008 -0.00018 1.89299 A26 1.92286 -0.00009 0.00021 -0.00028 -0.00006 1.92279 A27 1.93586 0.00005 0.00008 0.00016 0.00024 1.93610 A28 1.89586 0.00003 -0.00009 0.00010 0.00001 1.89586 A29 1.90967 -0.00004 0.00018 -0.00007 0.00011 1.90979 A30 1.90592 0.00002 -0.00013 0.00001 -0.00012 1.90580 A31 2.27625 0.00010 -0.00083 0.00058 -0.00025 2.27601 A32 1.85253 -0.00004 0.00008 -0.00033 -0.00024 1.85229 A33 1.91387 0.00001 -0.00018 -0.00003 -0.00022 1.91365 A34 1.92608 -0.00004 0.00030 -0.00013 0.00018 1.92626 A35 1.92460 0.00002 -0.00046 0.00019 -0.00027 1.92433 A36 1.93857 0.00002 0.00028 0.00013 0.00040 1.93897 A37 1.90767 0.00002 -0.00002 0.00016 0.00013 1.90781 A38 3.10868 -0.00000 -0.00275 -0.00092 -0.00367 3.10501 A39 3.14776 -0.00001 -0.00143 0.00006 -0.00137 3.14639 D1 0.42097 -0.00001 0.00013 0.00143 0.00156 0.42252 D2 -1.66514 0.00005 0.00015 0.00159 0.00174 -1.66340 D3 2.43055 0.00000 0.00018 0.00138 0.00155 2.43211 D4 0.08951 0.00000 0.00010 -0.00167 -0.00158 0.08794 D5 2.07650 -0.00003 0.00023 -0.00167 -0.00145 2.07506 D6 -2.02098 -0.00005 0.00061 -0.00206 -0.00144 -2.02243 D7 -0.74958 0.00006 -0.00047 -0.00042 -0.00089 -0.75046 D8 1.33142 -0.00001 -0.00058 -0.00038 -0.00096 1.33046 D9 -2.79321 0.00004 -0.00051 -0.00026 -0.00078 -2.79399 D10 0.79820 -0.00002 0.00042 -0.00065 -0.00023 0.79797 D11 -0.55028 -0.00003 -0.00027 0.00124 0.00097 -0.54930 D12 -2.58278 -0.00001 -0.00210 0.00103 -0.00107 -2.58384 D13 1.54788 -0.00002 -0.00045 0.00124 0.00079 1.54867 D14 0.89781 -0.00002 -0.01475 -0.00120 -0.01596 0.88185 D15 -2.26962 -0.00002 -0.01469 -0.00116 -0.01585 -2.28547 D16 2.86383 -0.00001 -0.01424 -0.00096 -0.01520 2.84863 D17 -0.30359 0.00000 -0.01418 -0.00092 -0.01510 -0.31869 D18 -1.27227 0.00001 -0.01567 -0.00081 -0.01649 -1.28875 D19 1.84349 0.00002 -0.01561 -0.00077 -0.01638 1.82711 D20 1.12215 0.00003 0.00078 0.00031 0.00109 1.12324 D21 -0.95093 0.00003 0.00093 0.00030 0.00123 -0.94970 D22 -3.06332 0.00004 0.00089 0.00037 0.00126 -3.06206 D23 -0.90884 -0.00002 0.00109 -0.00001 0.00108 -0.90776 D24 -2.98191 -0.00003 0.00123 -0.00001 0.00122 -2.98070 D25 1.18888 -0.00002 0.00119 0.00006 0.00125 1.19013 D26 -2.99951 0.00000 0.00270 0.00014 0.00284 -2.99667 D27 1.21060 -0.00000 0.00285 0.00013 0.00298 1.21358 D28 -0.90179 0.00001 0.00281 0.00020 0.00301 -0.89878 D29 1.16281 0.00000 -0.02929 0.00085 -0.02845 1.13437 D30 -3.02332 0.00001 -0.02501 0.00083 -0.02418 -3.04750 D31 -0.87438 -0.00002 -0.02701 0.00059 -0.02642 -0.90080 D32 -1.95223 -0.00000 -0.02934 0.00081 -0.02854 -1.98077 D33 0.14483 0.00001 -0.02507 0.00079 -0.02427 0.12055 D34 2.29376 -0.00002 -0.02707 0.00056 -0.02651 2.26725 D35 0.08896 0.00002 0.00809 0.00108 0.00917 0.09813 D36 -3.07994 0.00003 0.00816 0.00113 0.00929 -3.07065 D37 -0.04950 -0.00002 -0.00242 -0.00156 -0.00398 -0.05348 D38 2.01321 -0.00003 -0.00382 -0.00196 -0.00578 2.00742 D39 -2.13970 0.00003 -0.00325 -0.00121 -0.00446 -2.14415 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.063963 0.001800 NO RMS Displacement 0.014826 0.001200 NO Predicted change in Energy=-8.902829D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 19:20:53 2024, MaxMem= 262144000 cpu: 102.7 elap: 103.1 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.088340 1.169700 0.651492 2 6 0 -0.011220 2.025323 1.007872 3 8 0 0.877731 1.953472 -0.092322 4 8 0 0.841330 0.523458 -0.345263 5 6 0 -0.575073 0.236191 -0.286369 6 6 0 -0.703926 -1.200138 0.265947 7 6 0 -2.036939 -1.612475 0.786982 8 6 0 -1.245388 0.400075 -1.637476 9 8 0 0.257610 -1.955820 0.238721 10 7 0 2.795126 -1.468945 -0.481891 11 1 0 0.471069 1.674870 1.925362 12 1 0 -0.357221 3.055819 1.080938 13 1 0 -0.990862 1.384367 -2.032129 14 1 0 -2.328815 0.337523 -1.529751 15 1 0 -0.908885 -0.369491 -2.335968 16 1 0 -2.760262 -1.624590 -0.035755 17 1 0 -1.976414 -2.603562 1.231702 18 1 0 -2.398114 -0.875304 1.508037 19 1 0 2.798374 -0.494175 -0.793547 20 1 0 1.788891 -1.686039 -0.197130 21 1 0 3.419950 -1.575459 0.318766 22 1 0 3.104537 -2.084071 -1.235785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.421016 0.000000 3 O 2.243433 1.416270 0.000000 4 O 2.266004 2.193949 1.452669 0.000000 5 C 1.419318 2.279031 2.257731 1.446440 0.000000 6 C 2.431574 3.381404 3.546160 2.394196 1.544246 7 C 2.942566 4.169641 4.688759 3.758806 2.589730 8 C 2.419992 3.341028 3.050931 2.457526 1.517126 9 O 3.427950 4.063664 3.971990 2.613156 2.402914 10 N 4.829940 4.722804 3.942222 2.793861 3.782058 11 H 2.075982 1.094170 2.077027 2.572660 2.838303 12 H 2.067947 1.089486 2.028993 3.143792 3.141224 13 H 2.693957 3.257626 2.752885 2.635073 2.130462 14 H 2.643693 3.828765 3.867742 3.389307 2.152180 15 H 3.365446 4.209774 3.690813 2.797055 2.163131 16 H 3.328015 4.687030 5.103011 4.204922 2.881035 17 H 3.919543 5.033752 5.537665 4.494969 3.511764 18 H 2.575115 3.789600 4.614573 3.985631 2.789049 19 H 4.468015 4.181722 3.189289 2.250901 3.488668 20 H 4.141723 4.297282 3.753298 2.408670 3.048157 21 H 5.288789 5.021297 4.368664 3.390526 4.428146 22 H 5.632855 5.623971 4.750571 3.565717 4.452475 6 7 8 9 10 6 C 0.000000 7 C 1.489437 0.000000 8 C 2.544972 3.248831 0.000000 9 O 1.223254 2.383995 3.365912 0.000000 10 N 3.588159 4.997949 4.599388 2.682409 0.000000 11 H 3.521356 4.288666 4.155135 4.009019 4.591262 12 H 4.347136 4.969993 3.902768 5.118973 5.731773 13 H 3.470324 4.245318 1.090580 4.227563 4.987819 14 H 2.868657 3.042192 1.090564 3.882848 5.533183 15 H 2.738967 3.545466 1.092408 3.241323 4.285569 16 H 2.121249 1.095554 2.993263 3.048377 5.575446 17 H 2.126383 1.087976 4.217631 2.529119 5.195320 18 H 2.125695 1.092607 3.584637 3.135531 5.593029 19 H 3.726528 5.208543 4.226572 3.107646 1.023385 20 H 2.581604 3.951059 3.953899 1.614797 1.068049 21 H 4.141258 5.477065 5.430930 3.186138 1.021177 22 H 4.188189 5.545157 5.025354 3.208677 1.021015 11 12 13 14 15 11 H 0.000000 12 H 1.818279 0.000000 13 H 4.228873 3.589769 0.000000 14 H 4.643883 4.253470 1.771548 0.000000 15 H 4.923679 4.869531 1.781868 1.779341 0.000000 16 H 5.017362 5.378461 4.021207 2.503609 3.208403 17 H 4.977581 5.888387 5.246663 4.049665 4.342690 18 H 3.861316 4.449875 4.429362 3.271683 4.153315 19 H 4.184922 5.106264 4.406962 5.246120 4.017260 20 H 4.187761 5.359522 4.530082 4.777676 3.685909 21 H 4.673509 6.024672 5.808833 6.334415 5.219271 22 H 5.572938 6.615848 5.425543 5.955825 4.500861 16 17 18 19 20 16 H 0.000000 17 H 1.783045 0.000000 18 H 1.753818 1.800296 0.000000 19 H 5.722806 5.599083 5.696142 0.000000 20 H 4.552429 4.130488 4.593027 1.671917 0.000000 21 H 6.190567 5.568769 5.979503 1.671159 1.714273 22 H 6.003921 5.672251 6.266486 1.678415 1.722835 21 22 21 H 0.000000 22 H 1.665773 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.30D-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 8 0 -1.679229 -0.095238 -0.463303 2 6 0 -1.531318 -1.421762 -0.950890 3 8 0 -0.701576 -2.059822 0.003169 4 8 0 0.278828 -1.009690 0.218290 5 6 0 -0.553778 0.164374 0.361577 6 6 0 0.261764 1.346574 -0.205865 7 6 0 -0.484356 2.592845 -0.535312 8 6 0 -0.976542 0.389684 1.801083 9 8 0 1.473179 1.245874 -0.342551 10 7 0 3.062050 -0.886703 0.008047 11 1 0 -1.061731 -1.418202 -1.939163 12 1 0 -2.492193 -1.935215 -0.942864 13 1 0 -1.413558 -0.534331 2.181318 14 1 0 -1.728501 1.177832 1.853155 15 1 0 -0.120683 0.668379 2.420107 16 1 0 -0.892671 3.025314 0.384735 17 1 0 0.177983 3.312499 -1.011858 18 1 0 -1.338796 2.356368 -1.173905 19 1 0 2.439850 -1.626899 0.343150 20 1 0 2.448493 -0.023552 -0.130676 21 1 0 3.483020 -1.167485 -0.878941 22 1 0 3.800199 -0.707073 0.690205 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3724885 1.2377596 0.8308422 Leave Link 202 at Mon Aug 12 19:20:54 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.7116627815 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307175506 Hartrees. Nuclear repulsion after empirical dispersion term = 620.6809452309 Hartrees. Leave Link 301 at Mon Aug 12 19:20:55 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.35D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 19:21:07 2024, MaxMem= 262144000 cpu: 11.5 elap: 11.5 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 19:21:08 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001208 -0.002145 0.004229 Ang= -0.56 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= -553.345904413081 Leave Link 401 at Mon Aug 12 19:21:25 2024, MaxMem= 262144000 cpu: 16.8 elap: 16.9 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.276408170217 DIIS: error= 7.66D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.276408170217 IErMin= 1 ErrMin= 7.66D-04 ErrMax= 7.66D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-04 BMatP= 2.46D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.66D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.26D-04 MaxDP=1.11D-02 OVMax= 4.84D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.25D-04 CP: 1.00D+00 E= -553.276798216314 Delta-E= -0.000390046097 Rises=F Damp=F DIIS: error= 8.81D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276798216314 IErMin= 2 ErrMin= 8.81D-05 ErrMax= 8.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.26D-06 BMatP= 2.46D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.575D-01 0.106D+01 Coeff: -0.575D-01 0.106D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.56D-05 MaxDP=1.03D-03 DE=-3.90D-04 OVMax= 8.01D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.53D-05 CP: 1.00D+00 1.02D+00 E= -553.276799790299 Delta-E= -0.000001573984 Rises=F Damp=F DIIS: error= 9.67D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -553.276799790299 IErMin= 2 ErrMin= 8.81D-05 ErrMax= 9.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.47D-06 BMatP= 3.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-01 0.621D+00 0.420D+00 Coeff: -0.402D-01 0.621D+00 0.420D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=1.52D-03 DE=-1.57D-06 OVMax= 5.89D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 1.02D+00 8.40D-01 E= -553.276802681535 Delta-E= -0.000002891236 Rises=F Damp=F DIIS: error= 3.31D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276802681535 IErMin= 4 ErrMin= 3.31D-05 ErrMax= 3.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.14D-07 BMatP= 3.26D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.107D-01 0.146D+00 0.260D+00 0.605D+00 Coeff: -0.107D-01 0.146D+00 0.260D+00 0.605D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.90D-06 MaxDP=7.78D-04 DE=-2.89D-06 OVMax= 1.82D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.81D-06 CP: 1.00D+00 1.02D+00 8.12D-01 6.02D-01 E= -553.276803036577 Delta-E= -0.000000355042 Rises=F Damp=F DIIS: error= 6.43D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276803036577 IErMin= 5 ErrMin= 6.43D-06 ErrMax= 6.43D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-08 BMatP= 5.14D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-02 0.222D-01 0.952D-01 0.300D+00 0.585D+00 Coeff: -0.219D-02 0.222D-01 0.952D-01 0.300D+00 0.585D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.30D-06 MaxDP=1.54D-04 DE=-3.55D-07 OVMax= 3.14D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 6.53D-07 CP: 1.00D+00 1.02D+00 8.32D-01 6.54D-01 8.05D-01 E= -553.276803057688 Delta-E= -0.000000021112 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276803057688 IErMin= 6 ErrMin= 2.32D-06 ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.42D-09 BMatP= 2.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.451D-04-0.575D-02 0.205D-01 0.909D-01 0.308D+00 0.586D+00 Coeff: 0.451D-04-0.575D-02 0.205D-01 0.909D-01 0.308D+00 0.586D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.59D-07 MaxDP=2.90D-05 DE=-2.11D-08 OVMax= 1.09D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.30D-07 CP: 1.00D+00 1.02D+00 8.41D-01 6.71D-01 8.10D-01 CP: 5.79D-01 E= -553.276803059940 Delta-E= -0.000000002251 Rises=F Damp=F DIIS: error= 8.47D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276803059940 IErMin= 7 ErrMin= 8.47D-07 ErrMax= 8.47D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.65D-10 BMatP= 3.42D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.235D-03-0.576D-02 0.321D-02 0.250D-01 0.124D+00 0.342D+00 Coeff-Com: 0.512D+00 Coeff: 0.235D-03-0.576D-02 0.321D-02 0.250D-01 0.124D+00 0.342D+00 Coeff: 0.512D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=6.12D-06 DE=-2.25D-09 OVMax= 3.87D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.77D-08 CP: 1.00D+00 1.02D+00 8.42D-01 6.69D-01 8.13D-01 CP: 6.36D-01 6.46D-01 E= -553.276803060282 Delta-E= -0.000000000342 Rises=F Damp=F DIIS: error= 1.62D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.276803060282 IErMin= 8 ErrMin= 1.62D-07 ErrMax= 1.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 4.65D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.821D-04-0.159D-02-0.565D-03 0.638D-03 0.166D-01 0.741D-01 Coeff-Com: 0.191D+00 0.719D+00 Coeff: 0.821D-04-0.159D-02-0.565D-03 0.638D-03 0.166D-01 0.741D-01 Coeff: 0.191D+00 0.719D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.50D-08 MaxDP=1.93D-06 DE=-3.42D-10 OVMax= 1.16D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 2.88D-08 CP: 1.00D+00 1.02D+00 8.41D-01 6.69D-01 8.17D-01 CP: 6.45D-01 6.52D-01 8.88D-01 E= -553.276803060299 Delta-E= -0.000000000017 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.276803060299 IErMin= 9 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.73D-12 BMatP= 1.46D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.229D-04-0.309D-03-0.645D-03-0.202D-02-0.250D-02 0.903D-02 Coeff-Com: 0.584D-01 0.394D+00 0.544D+00 Coeff: 0.229D-04-0.309D-03-0.645D-03-0.202D-02-0.250D-02 0.903D-02 Coeff: 0.584D-01 0.394D+00 0.544D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.28D-08 MaxDP=8.15D-07 DE=-1.73D-11 OVMax= 4.20D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 8.86D-09 CP: 1.00D+00 1.02D+00 8.42D-01 6.68D-01 8.17D-01 CP: 6.45D-01 6.72D-01 9.30D-01 8.14D-01 E= -553.276803060304 Delta-E= -0.000000000005 Rises=F Damp=F DIIS: error= 7.26D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -553.276803060304 IErMin=10 ErrMin= 7.26D-08 ErrMax= 7.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-12 BMatP= 3.73D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-05 0.193D-03-0.354D-03-0.174D-02-0.650D-02-0.126D-01 Coeff-Com: -0.293D-02 0.123D+00 0.386D+00 0.515D+00 Coeff: -0.428D-05 0.193D-03-0.354D-03-0.174D-02-0.650D-02-0.126D-01 Coeff: -0.293D-02 0.123D+00 0.386D+00 0.515D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.59D-09 MaxDP=9.21D-07 DE=-4.55D-12 OVMax= 2.43D-07 SCF Done: E(RB3LYP) = -553.276803060 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0036 KE= 5.512727111179D+02 PE=-2.525545370002D+03 EE= 8.003149105929D+02 Leave Link 502 at Mon Aug 12 19:24:27 2024, MaxMem= 262144000 cpu: 181.0 elap: 181.7 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 19:24:31 2024, MaxMem= 262144000 cpu: 4.0 elap: 4.0 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 19:24:32 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 19:25:17 2024, MaxMem= 262144000 cpu: 45.0 elap: 45.2 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.72312200D+00-5.16094088D-01-5.31698905D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000062109 -0.000062432 -0.000081962 2 6 -0.000134334 0.000113687 0.000127853 3 8 0.000095829 -0.000041615 -0.000060160 4 8 -0.000222706 -0.000072017 0.000017174 5 6 0.000227124 0.000105820 0.000060941 6 6 0.000041350 -0.000220150 0.000056439 7 6 -0.000086710 0.000029447 -0.000051812 8 6 -0.000038711 -0.000013604 -0.000046056 9 8 -0.000165335 0.000214290 -0.000052100 10 7 -0.000066999 -0.000145203 0.000118634 11 1 0.000021467 -0.000038827 -0.000033245 12 1 -0.000013725 -0.000013268 -0.000015537 13 1 0.000000523 -0.000021930 -0.000026698 14 1 0.000042716 -0.000004432 0.000046715 15 1 -0.000009710 0.000036502 0.000001060 16 1 0.000046566 0.000002443 0.000025865 17 1 0.000026608 0.000019682 0.000018189 18 1 0.000024689 -0.000021745 0.000011690 19 1 -0.000034903 0.000057658 -0.000040824 20 1 0.000175551 0.000041664 -0.000056538 21 1 0.000013885 0.000014321 0.000010757 22 1 -0.000005285 0.000019708 -0.000030383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227124 RMS 0.000081778 Leave Link 716 at Mon Aug 12 19:25:18 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000195847 RMS 0.000044206 Search for a local minimum. Step number 19 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .44206D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 5 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 DE= -1.73D-06 DEPred=-8.90D-07 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 7.8826D-01 2.3325D-01 Trust test= 1.94D+00 RLast= 7.77D-02 DXMaxT set to 4.69D-01 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00009 0.00152 0.00207 0.00363 0.00593 Eigenvalues --- 0.01737 0.02215 0.02289 0.02471 0.03628 Eigenvalues --- 0.04698 0.05609 0.05839 0.05891 0.07373 Eigenvalues --- 0.07755 0.08341 0.08873 0.10052 0.10348 Eigenvalues --- 0.10731 0.11500 0.11738 0.12203 0.15062 Eigenvalues --- 0.15751 0.15906 0.16004 0.16035 0.16096 Eigenvalues --- 0.16311 0.16416 0.17121 0.17288 0.18907 Eigenvalues --- 0.22760 0.24348 0.25304 0.28658 0.28837 Eigenvalues --- 0.32592 0.33757 0.34338 0.34681 0.34823 Eigenvalues --- 0.35053 0.35088 0.35177 0.35253 0.35523 Eigenvalues --- 0.36497 0.39539 0.42267 0.42941 0.44050 Eigenvalues --- 0.44492 0.45361 0.47980 0.62446 1.04281 Eigenvalue 1 is 8.87D-05 Eigenvector: D32 D29 D34 D31 D33 1 -0.37293 -0.37112 -0.34541 -0.34359 -0.31733 D30 D18 D19 D14 D15 1 -0.31551 -0.21505 -0.21304 -0.20555 -0.20354 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 19 18 17 16 15 14 13 12 11 10 RFO step: Lambda=-1.42526250D-06. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.73D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8297221033D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.16D-03 Info= 0 Equed=N FErr= 6.21D-15 BErr= 5.73D-17 RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.21325 -1.21325 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01849131 RMS(Int)= 0.00024764 Iteration 2 RMS(Cart)= 0.00026278 RMS(Int)= 0.00000235 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000235 ITry= 1 IFail=0 DXMaxC= 7.81D-02 DCOld= 1.00D+10 DXMaxT= 4.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68533 -0.00004 0.00028 -0.00007 0.00021 2.68554 R2 2.68212 -0.00007 -0.00108 0.00013 -0.00095 2.68117 R3 2.67636 0.00009 0.00007 0.00015 0.00023 2.67659 R4 2.06768 -0.00000 -0.00007 -0.00001 -0.00009 2.06760 R5 2.05883 -0.00001 -0.00005 0.00001 -0.00004 2.05879 R6 2.74515 0.00000 -0.00015 0.00002 -0.00013 2.74502 R7 2.73338 -0.00020 0.00107 -0.00056 0.00051 2.73388 R8 2.91820 -0.00001 -0.00016 0.00000 -0.00016 2.91804 R9 2.86695 0.00002 0.00030 0.00009 0.00039 2.86735 R10 2.81463 -0.00002 -0.00006 -0.00014 -0.00020 2.81443 R11 2.31161 -0.00019 0.00009 -0.00011 -0.00002 2.31159 R12 2.07030 -0.00005 -0.00036 -0.00010 -0.00046 2.06984 R13 2.05598 -0.00001 -0.00015 -0.00001 -0.00015 2.05582 R14 2.06473 -0.00002 0.00051 -0.00002 0.00049 2.06522 R15 2.06090 -0.00001 0.00007 -0.00003 0.00004 2.06093 R16 2.06087 -0.00004 -0.00001 -0.00006 -0.00006 2.06080 R17 2.06435 -0.00003 -0.00000 -0.00006 -0.00006 2.06429 R18 3.05152 0.00007 0.00253 -0.00019 0.00234 3.05386 R19 1.93392 0.00007 0.00006 0.00011 0.00017 1.93408 R20 2.01832 -0.00012 -0.00052 -0.00008 -0.00060 2.01772 R21 1.92974 0.00002 0.00008 -0.00001 0.00007 1.92982 R22 1.92944 0.00001 -0.00002 0.00001 -0.00001 1.92943 A1 1.86255 0.00004 -0.00008 0.00027 0.00019 1.86274 A2 1.82389 -0.00006 -0.00008 -0.00028 -0.00036 1.82353 A3 1.93002 -0.00001 0.00004 -0.00009 -0.00006 1.92997 A4 1.92369 0.00003 -0.00012 0.00021 0.00009 1.92378 A5 1.93743 -0.00003 -0.00017 -0.00023 -0.00040 1.93703 A6 1.87488 0.00003 0.00008 0.00018 0.00026 1.87514 A7 1.96784 0.00003 0.00022 0.00019 0.00041 1.96826 A8 1.74109 -0.00001 -0.00036 0.00035 -0.00001 1.74108 A9 1.78539 0.00003 0.00003 -0.00028 -0.00025 1.78514 A10 1.82389 0.00002 0.00019 -0.00006 0.00014 1.82403 A11 1.92329 0.00001 0.00246 -0.00001 0.00245 1.92574 A12 1.93654 -0.00003 -0.00022 0.00001 -0.00021 1.93633 A13 1.85563 -0.00003 -0.00090 -0.00004 -0.00094 1.85469 A14 1.95513 0.00003 -0.00013 0.00011 -0.00003 1.95510 A15 1.96289 -0.00000 -0.00126 -0.00002 -0.00128 1.96162 A16 2.04574 0.00004 0.00074 -0.00001 0.00073 2.04647 A17 2.09560 -0.00012 -0.00102 -0.00020 -0.00123 2.09437 A18 2.14154 0.00008 0.00028 0.00021 0.00050 2.14204 A19 1.90842 -0.00001 0.00267 0.00004 0.00271 1.91113 A20 1.92345 -0.00003 0.00021 -0.00007 0.00013 1.92358 A21 1.91763 -0.00001 -0.00277 -0.00009 -0.00286 1.91477 A22 1.91094 0.00003 0.00272 0.00013 0.00284 1.91378 A23 1.85961 0.00003 -0.00200 0.00016 -0.00184 1.85777 A24 1.94254 -0.00001 -0.00078 -0.00015 -0.00094 1.94160 A25 1.89299 0.00004 -0.00022 0.00018 -0.00003 1.89296 A26 1.92279 -0.00008 -0.00008 -0.00025 -0.00033 1.92247 A27 1.93610 0.00004 0.00029 0.00007 0.00036 1.93647 A28 1.89586 0.00002 0.00001 -0.00001 -0.00001 1.89586 A29 1.90979 -0.00003 0.00014 -0.00007 0.00007 1.90986 A30 1.90580 0.00002 -0.00015 0.00007 -0.00007 1.90573 A31 2.27601 0.00008 -0.00030 0.00046 0.00015 2.27616 A32 1.85229 -0.00006 -0.00029 -0.00045 -0.00074 1.85155 A33 1.91365 0.00002 -0.00026 0.00017 -0.00010 1.91355 A34 1.92626 -0.00002 0.00021 -0.00012 0.00010 1.92636 A35 1.92433 0.00003 -0.00033 0.00026 -0.00007 1.92425 A36 1.93897 0.00001 0.00049 -0.00001 0.00049 1.93945 A37 1.90781 0.00002 0.00016 0.00014 0.00029 1.90810 A38 3.10501 -0.00001 -0.00445 -0.00102 -0.00547 3.09954 A39 3.14639 -0.00000 -0.00167 0.00038 -0.00129 3.14510 D1 0.42252 -0.00002 0.00189 -0.00140 0.00049 0.42302 D2 -1.66340 0.00005 0.00211 -0.00091 0.00120 -1.66219 D3 2.43211 -0.00000 0.00189 -0.00124 0.00065 2.43275 D4 0.08794 0.00001 -0.00191 0.00149 -0.00042 0.08752 D5 2.07506 -0.00002 -0.00175 0.00142 -0.00034 2.07472 D6 -2.02243 -0.00003 -0.00175 0.00139 -0.00036 -2.02278 D7 -0.75046 0.00006 -0.00108 0.00065 -0.00043 -0.75089 D8 1.33046 -0.00001 -0.00116 0.00025 -0.00091 1.32955 D9 -2.79399 0.00004 -0.00094 0.00047 -0.00048 -2.79447 D10 0.79797 -0.00001 -0.00028 0.00041 0.00013 0.79810 D11 -0.54930 -0.00001 0.00118 -0.00106 0.00013 -0.54918 D12 -2.58384 -0.00002 -0.00129 -0.00100 -0.00230 -2.58614 D13 1.54867 -0.00001 0.00096 -0.00102 -0.00006 1.54861 D14 0.88185 -0.00002 -0.01936 -0.00043 -0.01979 0.86206 D15 -2.28547 -0.00001 -0.01923 -0.00033 -0.01957 -2.30503 D16 2.84863 -0.00001 -0.01844 -0.00052 -0.01896 2.82967 D17 -0.31869 0.00000 -0.01832 -0.00042 -0.01874 -0.33743 D18 -1.28875 0.00001 -0.02000 -0.00042 -0.02042 -1.30918 D19 1.82711 0.00002 -0.01987 -0.00033 -0.02020 1.80691 D20 1.12324 0.00001 0.00132 -0.00051 0.00081 1.12405 D21 -0.94970 0.00001 0.00149 -0.00046 0.00103 -0.94867 D22 -3.06206 0.00002 0.00153 -0.00043 0.00110 -3.06096 D23 -0.90776 -0.00002 0.00131 -0.00051 0.00079 -0.90697 D24 -2.98070 -0.00002 0.00147 -0.00046 0.00101 -2.97969 D25 1.19013 -0.00001 0.00152 -0.00044 0.00108 1.19121 D26 -2.99667 0.00000 0.00344 -0.00053 0.00292 -2.99376 D27 1.21358 0.00000 0.00361 -0.00048 0.00313 1.21671 D28 -0.89878 0.00001 0.00365 -0.00045 0.00320 -0.89558 D29 1.13437 0.00001 -0.03451 -0.00007 -0.03459 1.09978 D30 -3.04750 0.00002 -0.02934 0.00006 -0.02927 -3.07677 D31 -0.90080 -0.00002 -0.03205 -0.00024 -0.03229 -0.93309 D32 -1.98077 0.00000 -0.03462 -0.00016 -0.03479 -2.01556 D33 0.12055 0.00001 -0.02945 -0.00003 -0.02948 0.09107 D34 2.26725 -0.00002 -0.03217 -0.00033 -0.03249 2.23476 D35 0.09813 0.00001 0.01113 -0.00050 0.01063 0.10876 D36 -3.07065 0.00002 0.01127 -0.00040 0.01086 -3.05979 D37 -0.05348 -0.00002 -0.00483 0.00157 -0.00327 -0.05675 D38 2.00742 -0.00002 -0.00702 0.00141 -0.00561 2.00181 D39 -2.14415 0.00003 -0.00541 0.00221 -0.00319 -2.14734 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.078052 0.001800 NO RMS Displacement 0.018495 0.001200 NO Predicted change in Energy=-7.585790D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 19:27:01 2024, MaxMem= 262144000 cpu: 102.8 elap: 103.2 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.097430 1.170436 0.643570 2 6 0 -0.025055 2.028392 1.008986 3 8 0 0.875003 1.954789 -0.082177 4 8 0 0.843224 0.524084 -0.331415 5 6 0 -0.573618 0.235196 -0.285938 6 6 0 -0.704703 -1.200966 0.266045 7 6 0 -2.034771 -1.608405 0.798040 8 6 0 -1.230577 0.394543 -1.644362 9 8 0 0.253831 -1.960048 0.229615 10 7 0 2.792185 -1.470850 -0.489388 11 1 0 0.448639 1.680306 1.931785 12 1 0 -0.373066 3.058589 1.076223 13 1 0 -0.972571 1.377753 -2.039506 14 1 0 -2.314937 0.331952 -1.546884 15 1 0 -0.887210 -0.377025 -2.337230 16 1 0 -2.774720 -1.583287 -0.009149 17 1 0 -1.981637 -2.612002 1.214555 18 1 0 -2.369218 -0.886060 1.546854 19 1 0 2.793171 -0.493277 -0.792454 20 1 0 1.786515 -1.692020 -0.206969 21 1 0 3.416795 -1.582750 0.310749 22 1 0 3.103306 -2.078625 -1.248514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.421128 0.000000 3 O 2.243303 1.416389 0.000000 4 O 2.265945 2.193975 1.452600 0.000000 5 C 1.418816 2.278882 2.257658 1.446709 0.000000 6 C 2.433168 3.382697 3.546198 2.393498 1.544160 7 C 2.936737 4.160499 4.683793 3.755801 2.590143 8 C 2.419581 3.341108 3.050943 2.457898 1.517334 9 O 3.434704 4.073432 3.976055 2.614010 2.401992 10 N 4.836227 4.735680 3.946696 2.793414 3.778970 11 H 2.076005 1.094124 2.076818 2.571891 2.837543 12 H 2.068094 1.089467 2.029271 3.143966 3.141218 13 H 2.693968 3.257978 2.752750 2.635040 2.130634 14 H 2.642625 3.828046 3.867128 3.389434 2.152100 15 H 3.365115 4.210286 3.691614 2.798159 2.163551 16 H 3.289731 4.652041 5.083679 4.199332 2.868509 17 H 3.926154 5.040211 5.540531 4.494986 3.512910 18 H 2.581190 3.778681 4.609678 3.979470 2.800093 19 H 4.468431 4.188842 3.190124 2.247192 3.481738 20 H 4.151410 4.312980 3.761069 2.411721 3.048053 21 H 5.298022 5.037283 4.373704 3.387387 4.425423 22 H 5.637603 5.634762 4.753326 3.566950 4.449730 6 7 8 9 10 6 C 0.000000 7 C 1.489331 0.000000 8 C 2.543983 3.259427 0.000000 9 O 1.223242 2.384211 3.355497 0.000000 10 N 3.587721 4.997590 4.582169 2.683193 0.000000 11 H 3.522303 4.274146 4.154730 4.023371 4.613467 12 H 4.348584 4.961802 3.903082 5.128007 5.743324 13 H 3.469454 4.254066 1.090600 4.218280 4.968983 14 H 2.868693 3.056492 1.090530 3.873987 5.518250 15 H 2.736646 3.558527 1.092375 3.224381 4.260155 16 H 2.122939 1.095312 2.995015 3.061222 5.588712 17 H 2.126324 1.087895 4.216256 2.528333 5.195674 18 H 2.123734 1.092867 3.622197 3.125532 5.579278 19 H 3.722414 5.204057 4.207674 3.105525 1.023473 20 H 2.582836 3.952121 3.939884 1.616034 1.067731 21 H 4.139385 5.473362 5.415738 3.186421 1.021215 22 H 4.191075 5.550616 5.005577 3.212232 1.021009 11 12 13 14 15 11 H 0.000000 12 H 1.818474 0.000000 13 H 4.228774 3.590596 0.000000 14 H 4.642903 4.252776 1.771532 0.000000 15 H 4.923576 4.870262 1.781902 1.779241 0.000000 16 H 4.980794 5.337882 4.017195 2.498833 3.230747 17 H 4.984433 5.895951 5.246454 4.050123 4.336827 18 H 3.830760 4.445939 4.465137 3.325313 4.188266 19 H 4.200330 5.112021 4.385966 5.229046 3.993125 20 H 4.211504 5.373886 4.515999 4.765893 3.662790 21 H 4.699494 6.040780 5.792652 6.322154 5.195193 22 H 5.593847 6.624238 5.402314 5.937783 4.472691 16 17 18 19 20 16 H 0.000000 17 H 1.784569 0.000000 18 H 1.752627 1.799866 0.000000 19 H 5.727398 5.596058 5.681275 0.000000 20 H 4.566817 4.131109 4.582093 1.671266 0.000000 21 H 6.199774 5.569497 5.957456 1.671202 1.713997 22 H 6.027651 5.675195 6.259777 1.678542 1.722852 21 22 21 H 0.000000 22 H 1.665974 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.79D-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 8 0 -1.687833 -0.071219 -0.445286 2 6 0 -1.563699 -1.395986 -0.944475 3 8 0 -0.728395 -2.051005 -0.006724 4 8 0 0.268252 -1.014873 0.201054 5 6 0 -0.547645 0.168603 0.364341 6 6 0 0.276659 1.344046 -0.204243 7 6 0 -0.459679 2.594751 -0.538384 8 6 0 -0.946760 0.389185 1.811529 9 8 0 1.487544 1.233640 -0.337986 10 7 0 3.052674 -0.919678 -0.001666 11 1 0 -1.107677 -1.391053 -1.939024 12 1 0 -2.530746 -1.897418 -0.926444 13 1 0 -1.388976 -0.532253 2.192061 14 1 0 -1.688730 1.185509 1.879386 15 1 0 -0.079068 0.654069 2.419994 16 1 0 -0.897846 3.015641 0.372972 17 1 0 0.215386 3.319591 -0.988283 18 1 0 -1.294436 2.364077 -1.204964 19 1 0 2.419179 -1.653227 0.327102 20 1 0 2.451768 -0.046966 -0.133327 21 1 0 3.469460 -1.199350 -0.891021 22 1 0 3.793176 -0.756798 0.682137 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3753001 1.2352015 0.8309095 Leave Link 202 at Mon Aug 12 19:27:02 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.7181839362 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307172620 Hartrees. Nuclear repulsion after empirical dispersion term = 620.6874666742 Hartrees. Leave Link 301 at Mon Aug 12 19:27:03 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.35D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 19:27:14 2024, MaxMem= 262144000 cpu: 11.6 elap: 11.6 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 19:27:16 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999978 -0.001598 -0.002738 0.005881 Ang= -0.77 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= -553.345930073634 Leave Link 401 at Mon Aug 12 19:27:33 2024, MaxMem= 262144000 cpu: 16.8 elap: 16.9 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.276194814112 DIIS: error= 9.04D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.276194814112 IErMin= 1 ErrMin= 9.04D-04 ErrMax= 9.04D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.81D-04 BMatP= 3.81D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 9.04D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.89D-04 MaxDP=1.56D-02 OVMax= 5.92D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.89D-04 CP: 9.99D-01 E= -553.276797202216 Delta-E= -0.000602388105 Rises=F Damp=F DIIS: error= 1.05D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276797202216 IErMin= 2 ErrMin= 1.05D-04 ErrMax= 1.05D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-06 BMatP= 3.81D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.05D-03 Coeff-Com: -0.564D-01 0.106D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.563D-01 0.106D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.39D-05 MaxDP=1.65D-03 DE=-6.02D-04 OVMax= 9.88D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.33D-05 CP: 9.99D-01 1.02D+00 E= -553.276798923243 Delta-E= -0.000001721026 Rises=F Damp=F DIIS: error= 1.28D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -553.276798923243 IErMin= 2 ErrMin= 1.05D-04 ErrMax= 1.28D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.16D-06 BMatP= 5.23D-06 IDIUse=3 WtCom= 4.69D-01 WtEn= 5.31D-01 Coeff-Com: -0.411D-01 0.636D+00 0.405D+00 Coeff-En: 0.000D+00 0.389D+00 0.611D+00 Coeff: -0.193D-01 0.505D+00 0.515D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=2.92D-03 DE=-1.72D-06 OVMax= 9.04D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.88D-05 CP: 1.00D+00 1.01D+00 7.36D-01 E= -553.276802379468 Delta-E= -0.000003456225 Rises=F Damp=F DIIS: error= 8.38D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276802379468 IErMin= 4 ErrMin= 8.38D-05 ErrMax= 8.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-06 BMatP= 5.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-01 0.139D+00 0.381D+00 0.491D+00 Coeff: -0.108D-01 0.139D+00 0.381D+00 0.491D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=1.68D-03 DE=-3.46D-06 OVMax= 3.89D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.51D-06 CP: 9.99D-01 1.02D+00 7.83D-01 4.93D-01 E= -553.276804806537 Delta-E= -0.000002427070 Rises=F Damp=F DIIS: error= 7.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276804806537 IErMin= 5 ErrMin= 7.49D-06 ErrMax= 7.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.64D-08 BMatP= 3.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.216D-02 0.175D-01 0.157D+00 0.243D+00 0.585D+00 Coeff: -0.216D-02 0.175D-01 0.157D+00 0.243D+00 0.585D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=1.90D-04 DE=-2.43D-06 OVMax= 3.63D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.09D-07 CP: 1.00D+00 1.02D+00 8.02D-01 5.32D-01 8.14D-01 E= -553.276804839717 Delta-E= -0.000000033179 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276804839717 IErMin= 6 ErrMin= 3.02D-06 ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.31D-09 BMatP= 4.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.661D-04-0.733D-02 0.393D-01 0.732D-01 0.306D+00 0.588D+00 Coeff: 0.661D-04-0.733D-02 0.393D-01 0.732D-01 0.306D+00 0.588D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.90D-07 MaxDP=3.82D-05 DE=-3.32D-08 OVMax= 1.34D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.89D-07 CP: 1.00D+00 1.02D+00 8.10D-01 5.44D-01 8.15D-01 CP: 5.79D-01 E= -553.276804843218 Delta-E= -0.000000003501 Rises=F Damp=F DIIS: error= 1.03D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276804843218 IErMin= 7 ErrMin= 1.03D-06 ErrMax= 1.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.01D-10 BMatP= 5.31D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.238D-03-0.616D-02 0.856D-02 0.202D-01 0.122D+00 0.340D+00 Coeff-Com: 0.515D+00 Coeff: 0.238D-03-0.616D-02 0.856D-02 0.202D-01 0.122D+00 0.340D+00 Coeff: 0.515D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=6.51D-06 DE=-3.50D-09 OVMax= 4.82D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 9.78D-08 CP: 1.00D+00 1.02D+00 8.11D-01 5.44D-01 8.19D-01 CP: 6.34D-01 6.45D-01 E= -553.276804843742 Delta-E= -0.000000000524 Rises=F Damp=F DIIS: error= 2.03D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.276804843742 IErMin= 8 ErrMin= 2.03D-07 ErrMax= 2.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-11 BMatP= 7.01D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.831D-04-0.160D-02-0.524D-03 0.344D-03 0.153D-01 0.726D-01 Coeff-Com: 0.196D+00 0.718D+00 Coeff: 0.831D-04-0.160D-02-0.524D-03 0.344D-03 0.153D-01 0.726D-01 Coeff: 0.196D+00 0.718D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.57D-08 MaxDP=2.74D-06 DE=-5.24D-10 OVMax= 1.46D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.59D-08 CP: 1.00D+00 1.02D+00 8.11D-01 5.43D-01 8.24D-01 CP: 6.43D-01 6.62D-01 8.92D-01 E= -553.276804843762 Delta-E= -0.000000000021 Rises=F Damp=F DIIS: error= 7.55D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.276804843762 IErMin= 9 ErrMin= 7.55D-08 ErrMax= 7.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-12 BMatP= 2.39D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.177D-04-0.165D-03-0.111D-02-0.180D-02-0.429D-02 0.347D-02 Coeff-Com: 0.491D-01 0.357D+00 0.598D+00 Coeff: 0.177D-04-0.165D-03-0.111D-02-0.180D-02-0.429D-02 0.347D-02 Coeff: 0.491D-01 0.357D+00 0.598D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.54D-08 MaxDP=9.99D-07 DE=-2.09D-11 OVMax= 4.72D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 1.02D-08 CP: 1.00D+00 1.02D+00 8.11D-01 5.43D-01 8.23D-01 CP: 6.44D-01 6.81D-01 9.42D-01 8.15D-01 E= -553.276804843757 Delta-E= 0.000000000006 Rises=F Damp=F DIIS: error= 7.26D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -553.276804843762 IErMin=10 ErrMin= 7.26D-08 ErrMax= 7.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.73D-12 BMatP= 4.49D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.373D-05 0.208D-03-0.733D-03-0.143D-02-0.642D-02-0.120D-01 Coeff-Com: -0.295D-03 0.129D+00 0.413D+00 0.478D+00 Coeff: -0.373D-05 0.208D-03-0.733D-03-0.143D-02-0.642D-02-0.120D-01 Coeff: -0.295D-03 0.129D+00 0.413D+00 0.478D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.95D-09 MaxDP=8.26D-07 DE= 5.68D-12 OVMax= 2.69D-07 SCF Done: E(RB3LYP) = -553.276804844 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0036 KE= 5.512729144911D+02 PE=-2.525558049739D+03 EE= 8.003208637295D+02 Leave Link 502 at Mon Aug 12 19:30:34 2024, MaxMem= 262144000 cpu: 180.4 elap: 181.2 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 19:30:38 2024, MaxMem= 262144000 cpu: 3.9 elap: 3.9 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 19:30:39 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 19:31:25 2024, MaxMem= 262144000 cpu: 45.8 elap: 46.0 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.71389819D+00-5.49986020D-01-6.44734482D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000027023 0.000007896 -0.000004600 2 6 -0.000111935 -0.000009524 0.000025608 3 8 0.000109442 0.000002976 -0.000045066 4 8 -0.000171743 0.000006509 0.000024215 5 6 0.000197371 0.000023058 0.000035171 6 6 -0.000017652 -0.000174370 0.000034813 7 6 -0.000029263 0.000051057 -0.000065958 8 6 -0.000023390 -0.000007254 -0.000040164 9 8 -0.000116299 0.000156873 -0.000035660 10 7 -0.000013514 -0.000091928 0.000092289 11 1 0.000016742 -0.000010475 0.000000318 12 1 -0.000002484 -0.000018642 -0.000023361 13 1 -0.000011655 -0.000017774 -0.000007220 14 1 0.000019017 -0.000004305 0.000020856 15 1 -0.000002529 0.000025740 0.000011161 16 1 0.000039562 -0.000008684 0.000020593 17 1 0.000004686 0.000005007 0.000030309 18 1 0.000025554 -0.000023773 0.000012829 19 1 -0.000029787 0.000054098 -0.000018583 20 1 0.000101095 0.000024876 -0.000038636 21 1 -0.000001270 0.000007204 -0.000014818 22 1 -0.000008972 0.000001435 -0.000014094 ------------------------------------------------------------------- Cartesian Forces: Max 0.000197371 RMS 0.000058040 Leave Link 716 at Mon Aug 12 19:31:26 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000147166 RMS 0.000030602 Search for a local minimum. Step number 20 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .30602D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 DE= -1.78D-06 DEPred=-7.59D-07 R= 2.35D+00 TightC=F SS= 1.41D+00 RLast= 9.46D-02 DXNew= 7.8826D-01 2.8377D-01 Trust test= 2.35D+00 RLast= 9.46D-02 DXMaxT set to 4.69D-01 ITU= 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00005 0.00153 0.00178 0.00377 0.00605 Eigenvalues --- 0.01701 0.02205 0.02245 0.02467 0.03490 Eigenvalues --- 0.04572 0.05609 0.05856 0.05900 0.07354 Eigenvalues --- 0.07737 0.08370 0.09007 0.10002 0.10329 Eigenvalues --- 0.10611 0.11517 0.11660 0.12221 0.14864 Eigenvalues --- 0.15790 0.15939 0.16007 0.16028 0.16146 Eigenvalues --- 0.16328 0.16587 0.17063 0.17147 0.18659 Eigenvalues --- 0.22326 0.25135 0.25631 0.28672 0.28831 Eigenvalues --- 0.32493 0.33491 0.34070 0.34640 0.34779 Eigenvalues --- 0.35035 0.35086 0.35192 0.35253 0.35557 Eigenvalues --- 0.36472 0.37904 0.42445 0.42858 0.43993 Eigenvalues --- 0.44361 0.45126 0.46631 0.62995 1.00962 Eigenvalue 1 is 4.61D-05 Eigenvector: D32 D29 D34 D31 D33 1 0.37177 0.36908 0.34542 0.34273 0.31540 D30 D18 D19 D14 D15 1 0.31271 0.21646 0.21359 0.20874 0.20586 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 20 19 18 17 16 15 14 13 12 11 RFO step: Lambda=-7.72994974D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.78D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5846902849D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.63D-10 Info= 0 Equed=N FErr= 4.18D-07 BErr= 4.49D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 3.13D-10 Info= 0 Equed=N FErr= 2.32D-07 BErr= 6.02D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.98D-09 Info= 0 Equed=N FErr= 8.36D-09 BErr= 6.53D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 6.64D-09 Info= 0 Equed=N FErr= 5.11D-09 BErr= 2.31D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 7.75D-09 Info= 0 Equed=N FErr= 3.53D-09 BErr= 6.66D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.54D-08 Info= 0 Equed=N FErr= 7.98D-10 BErr= 2.77D-17 DIIS inversion failure, remove point 5. InvSVX: RCond= 3.78D-07 Info= 0 Equed=N FErr= 1.05D-11 BErr= 3.15D-17 RFO-DIIS uses 4 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: -0.03428 2.21478 -1.03979 -0.14071 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00125581 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 ITry= 1 IFail=0 DXMaxC= 4.76D-03 DCOld= 1.00D+10 DXMaxT= 4.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68554 -0.00005 0.00010 -0.00011 -0.00001 2.68553 R2 2.68117 -0.00002 -0.00016 -0.00000 -0.00016 2.68101 R3 2.67659 0.00006 -0.00019 0.00025 0.00006 2.67665 R4 2.06760 0.00001 0.00001 -0.00002 -0.00001 2.06759 R5 2.05879 -0.00002 -0.00000 -0.00001 -0.00001 2.05878 R6 2.74502 -0.00002 -0.00004 0.00007 0.00002 2.74504 R7 2.73388 -0.00012 0.00066 -0.00061 0.00005 2.73394 R8 2.91804 0.00000 -0.00002 0.00003 0.00001 2.91805 R9 2.86735 0.00002 -0.00007 0.00009 0.00002 2.86736 R10 2.81443 -0.00004 0.00013 -0.00008 0.00004 2.81447 R11 2.31159 -0.00015 0.00014 -0.00017 -0.00003 2.31156 R12 2.06984 -0.00004 0.00009 -0.00012 -0.00004 2.06980 R13 2.05582 0.00001 -0.00000 -0.00000 -0.00001 2.05582 R14 2.06522 -0.00002 0.00006 -0.00004 0.00002 2.06524 R15 2.06093 -0.00001 0.00003 -0.00002 0.00001 2.06094 R16 2.06080 -0.00002 0.00006 -0.00008 -0.00001 2.06079 R17 2.06429 -0.00003 0.00007 -0.00007 -0.00001 2.06428 R18 3.05386 0.00004 0.00023 0.00051 0.00074 3.05460 R19 1.93408 0.00006 -0.00012 0.00015 0.00003 1.93411 R20 2.01772 -0.00007 0.00009 -0.00027 -0.00017 2.01754 R21 1.92982 -0.00001 0.00001 0.00001 0.00002 1.92984 R22 1.92943 0.00001 -0.00001 0.00001 0.00000 1.92943 A1 1.86274 -0.00000 -0.00026 0.00028 0.00002 1.86276 A2 1.82353 0.00002 0.00027 -0.00034 -0.00008 1.82345 A3 1.92997 -0.00001 0.00009 -0.00007 0.00003 1.93000 A4 1.92378 0.00000 -0.00020 0.00017 -0.00003 1.92375 A5 1.93703 -0.00002 0.00027 -0.00039 -0.00012 1.93691 A6 1.87514 -0.00001 -0.00018 0.00026 0.00008 1.87522 A7 1.96826 0.00002 -0.00022 0.00032 0.00010 1.96835 A8 1.74108 -0.00005 -0.00032 0.00026 -0.00006 1.74102 A9 1.78514 0.00006 0.00023 -0.00009 0.00014 1.78528 A10 1.82403 0.00000 0.00003 0.00004 0.00007 1.82410 A11 1.92574 0.00001 0.00016 0.00007 0.00023 1.92597 A12 1.93633 -0.00001 0.00001 -0.00011 -0.00010 1.93623 A13 1.85469 -0.00000 0.00001 -0.00014 -0.00013 1.85456 A14 1.95510 0.00002 -0.00017 0.00026 0.00008 1.95519 A15 1.96162 -0.00002 -0.00003 -0.00010 -0.00013 1.96148 A16 2.04647 0.00003 0.00003 0.00006 0.00009 2.04657 A17 2.09437 -0.00009 0.00019 -0.00032 -0.00013 2.09424 A18 2.14204 0.00006 -0.00022 0.00026 0.00004 2.14208 A19 1.91113 -0.00001 0.00015 0.00001 0.00015 1.91129 A20 1.92358 0.00000 0.00013 -0.00018 -0.00006 1.92352 A21 1.91477 -0.00001 -0.00011 -0.00002 -0.00013 1.91464 A22 1.91378 0.00001 0.00005 0.00015 0.00018 1.91397 A23 1.85777 0.00003 -0.00033 0.00028 -0.00005 1.85772 A24 1.94160 -0.00002 0.00013 -0.00023 -0.00010 1.94150 A25 1.89296 0.00002 -0.00022 0.00024 0.00002 1.89298 A26 1.92247 -0.00004 0.00030 -0.00042 -0.00011 1.92235 A27 1.93647 0.00001 -0.00008 0.00016 0.00008 1.93654 A28 1.89586 0.00000 -0.00000 0.00004 0.00004 1.89589 A29 1.90986 -0.00001 0.00009 -0.00011 -0.00002 1.90984 A30 1.90573 0.00001 -0.00009 0.00008 -0.00001 1.90573 A31 2.27616 0.00004 -0.00059 0.00068 0.00009 2.27625 A32 1.85155 -0.00005 0.00050 -0.00060 -0.00010 1.85145 A33 1.91355 0.00001 -0.00018 0.00015 -0.00004 1.91351 A34 1.92636 0.00000 0.00015 -0.00018 -0.00002 1.92634 A35 1.92425 0.00003 -0.00032 0.00033 0.00001 1.92426 A36 1.93945 -0.00001 0.00002 0.00006 0.00008 1.93953 A37 1.90810 0.00001 -0.00015 0.00022 0.00007 1.90817 A38 3.09954 -0.00001 0.00091 -0.00165 -0.00073 3.09881 A39 3.14510 -0.00000 -0.00052 0.00057 0.00005 3.14515 D1 0.42302 -0.00000 0.00136 -0.00061 0.00074 0.42376 D2 -1.66219 0.00001 0.00084 0.00007 0.00091 -1.66128 D3 2.43275 -0.00000 0.00120 -0.00042 0.00078 2.43354 D4 0.08752 -0.00000 -0.00142 0.00053 -0.00089 0.08662 D5 2.07472 0.00000 -0.00133 0.00042 -0.00091 2.07381 D6 -2.02278 -0.00002 -0.00124 0.00026 -0.00098 -2.02376 D7 -0.75089 0.00003 -0.00068 0.00043 -0.00025 -0.75114 D8 1.32955 0.00002 -0.00028 -0.00004 -0.00032 1.32923 D9 -2.79447 0.00002 -0.00051 0.00029 -0.00022 -2.79468 D10 0.79810 -0.00002 -0.00035 0.00006 -0.00029 0.79782 D11 -0.54918 -0.00001 0.00098 -0.00029 0.00069 -0.54848 D12 -2.58614 -0.00002 0.00079 -0.00032 0.00047 -2.58567 D13 1.54861 -0.00001 0.00093 -0.00026 0.00067 1.54927 D14 0.86206 -0.00002 -0.00069 -0.00086 -0.00156 0.86051 D15 -2.30503 -0.00001 -0.00079 -0.00082 -0.00161 -2.30664 D16 2.82967 -0.00001 -0.00058 -0.00086 -0.00144 2.82823 D17 -0.33743 0.00000 -0.00067 -0.00082 -0.00149 -0.33892 D18 -1.30918 0.00001 -0.00081 -0.00070 -0.00151 -1.31068 D19 1.80691 0.00001 -0.00091 -0.00066 -0.00156 1.80535 D20 1.12405 0.00000 0.00055 -0.00036 0.00019 1.12424 D21 -0.94867 0.00000 0.00051 -0.00032 0.00020 -0.94847 D22 -3.06096 0.00001 0.00048 -0.00025 0.00023 -3.06073 D23 -0.90697 -0.00001 0.00061 -0.00050 0.00011 -0.90685 D24 -2.97969 -0.00001 0.00057 -0.00045 0.00012 -2.97957 D25 1.19121 -0.00000 0.00053 -0.00038 0.00015 1.19136 D26 -2.99376 -0.00001 0.00075 -0.00043 0.00032 -2.99344 D27 1.21671 -0.00001 0.00071 -0.00038 0.00032 1.21704 D28 -0.89558 -0.00000 0.00067 -0.00031 0.00036 -0.89522 D29 1.09978 0.00001 -0.00241 0.00060 -0.00182 1.09796 D30 -3.07677 0.00002 -0.00220 0.00067 -0.00153 -3.07830 D31 -0.93309 -0.00001 -0.00204 0.00026 -0.00178 -0.93486 D32 -2.01556 0.00000 -0.00231 0.00056 -0.00176 -2.01732 D33 0.09107 0.00001 -0.00211 0.00064 -0.00147 0.08961 D34 2.23476 -0.00002 -0.00194 0.00022 -0.00172 2.23304 D35 0.10876 0.00001 0.00111 0.00011 0.00122 0.10998 D36 -3.05979 0.00002 0.00101 0.00015 0.00116 -3.05862 D37 -0.05675 -0.00001 -0.00167 0.00013 -0.00155 -0.05830 D38 2.00181 -0.00001 -0.00159 -0.00028 -0.00187 1.99994 D39 -2.14734 0.00002 -0.00246 0.00099 -0.00145 -2.14880 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.004762 0.001800 NO RMS Displacement 0.001256 0.001200 NO Predicted change in Energy=-9.717511D-08 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 19:33:01 2024, MaxMem= 262144000 cpu: 95.3 elap: 95.7 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.098118 1.170730 0.642505 2 6 0 -0.025781 2.028115 1.009352 3 8 0 0.875206 1.954695 -0.081097 4 8 0 0.843307 0.524055 -0.330767 5 6 0 -0.573601 0.235214 -0.286198 6 6 0 -0.704901 -1.200874 0.265941 7 6 0 -2.034733 -1.607861 0.798940 8 6 0 -1.229700 0.394063 -1.645107 9 8 0 0.253346 -1.960255 0.228740 10 7 0 2.792040 -1.470698 -0.489864 11 1 0 0.447069 1.679311 1.932307 12 1 0 -0.373526 3.058378 1.076839 13 1 0 -0.971350 1.377078 -2.040526 14 1 0 -2.314109 0.331622 -1.548156 15 1 0 -0.886066 -0.377823 -2.337481 16 1 0 -2.775762 -1.580767 -0.007167 17 1 0 -1.981941 -2.612064 1.214025 18 1 0 -2.367441 -0.886286 1.549285 19 1 0 2.792375 -0.493195 -0.793207 20 1 0 1.786509 -1.692432 -0.207740 21 1 0 3.416457 -1.581851 0.310543 22 1 0 3.103877 -2.078430 -1.248732 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.421123 0.000000 3 O 2.243258 1.416421 0.000000 4 O 2.265961 2.193953 1.452612 0.000000 5 C 1.418731 2.278827 2.257814 1.446736 0.000000 6 C 2.433296 3.382342 3.546095 2.393405 1.544165 7 C 2.936373 4.159384 4.683376 3.755585 2.590242 8 C 2.419441 3.341511 3.051610 2.457996 1.517344 9 O 3.435218 4.073618 3.976121 2.613981 2.401893 10 N 4.836603 4.735975 3.946474 2.793190 3.778777 11 H 2.076016 1.094119 2.076760 2.571599 2.837066 12 H 2.068065 1.089460 2.029351 3.144015 3.141362 13 H 2.693939 3.258789 2.753684 2.635130 2.130663 14 H 2.642297 3.828234 3.867604 3.389446 2.152022 15 H 3.365011 4.210691 3.692423 2.798395 2.163610 16 H 3.287446 4.649703 5.082768 4.199126 2.867954 17 H 3.926488 5.039813 5.540389 4.494847 3.512987 18 H 2.581617 3.777383 4.609129 3.979015 2.800824 19 H 4.468316 4.189061 3.189797 2.246667 3.481011 20 H 4.152311 4.313720 3.761389 2.411966 3.048294 21 H 5.297951 5.036784 4.372469 3.386327 4.424747 22 H 5.638313 5.635372 4.753571 3.567319 4.450086 6 7 8 9 10 6 C 0.000000 7 C 1.489355 0.000000 8 C 2.543884 3.260237 0.000000 9 O 1.223226 2.384243 3.354630 0.000000 10 N 3.587846 4.997756 4.581082 2.683472 0.000000 11 H 3.521260 4.271926 4.154672 4.023196 4.613930 12 H 4.348401 4.960909 3.903920 5.128247 5.743509 13 H 3.469384 4.254787 1.090605 4.217492 4.967644 14 H 2.868631 3.057533 1.090524 3.873227 5.517345 15 H 2.736429 3.559433 1.092371 3.223017 4.258700 16 H 2.123058 1.095293 2.995515 3.061889 5.589771 17 H 2.126300 1.087891 4.216314 2.528270 5.195849 18 H 2.123670 1.092878 3.624622 3.125024 5.578522 19 H 3.722035 5.203689 4.205953 3.105367 1.023488 20 H 2.583240 3.952524 3.939163 1.616425 1.067639 21 H 4.139169 5.473086 5.414386 3.186714 1.021225 22 H 4.191793 5.551550 5.005020 3.212851 1.021010 11 12 13 14 15 11 H 0.000000 12 H 1.818524 0.000000 13 H 4.229262 3.591953 0.000000 14 H 4.642627 4.253429 1.771555 0.000000 15 H 4.923427 4.871114 1.781890 1.779228 0.000000 16 H 4.977580 5.335492 4.017375 2.499001 3.232397 17 H 4.983163 5.895738 5.246585 4.050342 4.336585 18 H 3.827591 4.445140 4.467508 3.328706 4.190460 19 H 4.201031 5.112110 4.383989 5.227470 3.991117 20 H 4.212190 5.374578 4.515173 4.765352 3.661509 21 H 4.699208 6.040108 5.790996 6.321038 5.193593 22 H 5.594484 6.624757 5.401385 5.937388 4.471810 16 17 18 19 20 16 H 0.000000 17 H 1.784666 0.000000 18 H 1.752591 1.799811 0.000000 19 H 5.727549 5.595773 5.680271 0.000000 20 H 4.568043 4.131386 4.581736 1.671139 0.000000 21 H 6.200364 5.569589 5.955817 1.671201 1.713936 22 H 6.029868 5.675868 6.259826 1.678542 1.722822 21 22 21 H 0.000000 22 H 1.666023 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 7.55D-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 8 0 -1.688455 -0.071770 -0.443587 2 6 0 -1.563787 -1.395911 -0.944285 3 8 0 -0.727449 -2.051332 -0.007690 4 8 0 0.268781 -1.014807 0.200218 5 6 0 -0.547494 0.168271 0.364735 6 6 0 0.275914 1.344169 -0.204220 7 6 0 -0.461319 2.594183 -0.539079 8 6 0 -0.945171 0.388379 1.812402 9 8 0 1.486900 1.234602 -0.337593 10 7 0 3.052954 -0.918557 -0.002322 11 1 0 -1.108241 -1.389654 -1.939039 12 1 0 -2.530514 -1.897941 -0.926216 13 1 0 -1.386468 -0.533365 2.193275 14 1 0 -1.687506 1.184283 1.881077 15 1 0 -0.077028 0.653682 2.420033 16 1 0 -0.901611 3.014271 0.371601 17 1 0 0.213659 3.319861 -0.987746 18 1 0 -1.294649 2.362689 -1.207176 19 1 0 2.419491 -1.651897 0.327016 20 1 0 2.452179 -0.045793 -0.133493 21 1 0 3.468853 -1.198420 -0.892045 22 1 0 3.794077 -0.755900 0.680863 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3753278 1.2351613 0.8309773 Leave Link 202 at Mon Aug 12 19:33:02 2024, MaxMem= 262144000 cpu: 1.0 elap: 1.0 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.7207207813 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307174301 Hartrees. Nuclear repulsion after empirical dispersion term = 620.6900033512 Hartrees. Leave Link 301 at Mon Aug 12 19:33:03 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.35D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 19:33:15 2024, MaxMem= 262144000 cpu: 11.8 elap: 11.8 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 19:33:17 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000073 -0.000185 -0.000203 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Aug 12 19:33:23 2024, MaxMem= 262144000 cpu: 6.4 elap: 6.4 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.276801577973 DIIS: error= 5.11D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.276801577973 IErMin= 1 ErrMin= 5.11D-05 ErrMax= 5.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.12D-06 BMatP= 2.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.46D-05 MaxDP=1.61D-03 OVMax= 4.07D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 2.46D-05 CP: 1.00D+00 E= -553.276804888814 Delta-E= -0.000003310841 Rises=F Damp=F DIIS: error= 7.96D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276804888814 IErMin= 2 ErrMin= 7.96D-06 ErrMax= 7.96D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.00D-08 BMatP= 2.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-01 0.105D+01 Coeff: -0.484D-01 0.105D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.54D-06 MaxDP=1.42D-04 DE=-3.31D-06 OVMax= 1.05D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.47D-06 CP: 1.00D+00 1.01D+00 E= -553.276804878714 Delta-E= 0.000000010100 Rises=F Damp=F DIIS: error= 1.53D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -553.276804888814 IErMin= 2 ErrMin= 7.96D-06 ErrMax= 1.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.92D-08 BMatP= 4.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-01 0.651D+00 0.390D+00 Coeff: -0.408D-01 0.651D+00 0.390D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.53D-06 MaxDP=1.80D-04 DE= 1.01D-08 OVMax= 8.77D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 1.02D+00 7.03D-01 E= -553.276804932504 Delta-E= -0.000000053790 Rises=F Damp=F DIIS: error= 3.66D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276804932504 IErMin= 4 ErrMin= 3.66D-06 ErrMax= 3.66D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-09 BMatP= 4.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.148D+00 0.219D+00 0.643D+00 Coeff: -0.106D-01 0.148D+00 0.219D+00 0.643D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.85D-07 MaxDP=3.28D-05 DE=-5.38D-08 OVMax= 2.01D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.01D-07 CP: 1.00D+00 1.02D+00 6.92D-01 7.08D-01 E= -553.276804936189 Delta-E= -0.000000003684 Rises=F Damp=F DIIS: error= 7.58D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276804936189 IErMin= 5 ErrMin= 7.58D-07 ErrMax= 7.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-10 BMatP= 5.21D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.281D-02 0.337D-01 0.806D-01 0.299D+00 0.589D+00 Coeff: -0.281D-02 0.337D-01 0.806D-01 0.299D+00 0.589D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.06D-07 MaxDP=5.65D-06 DE=-3.68D-09 OVMax= 2.77D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 6.89D-08 CP: 1.00D+00 1.02D+00 7.12D-01 7.34D-01 8.21D-01 E= -553.276804936380 Delta-E= -0.000000000191 Rises=F Damp=F DIIS: error= 2.34D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276804936380 IErMin= 6 ErrMin= 2.34D-07 ErrMax= 2.34D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.31D-11 BMatP= 2.36D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-04-0.408D-02 0.132D-01 0.758D-01 0.306D+00 0.609D+00 Coeff: -0.498D-04-0.408D-02 0.132D-01 0.758D-01 0.306D+00 0.609D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.88D-08 MaxDP=1.99D-06 DE=-1.91D-10 OVMax= 1.10D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.62D-08 CP: 1.00D+00 1.02D+00 7.14D-01 7.45D-01 8.34D-01 CP: 6.97D-01 E= -553.276804936405 Delta-E= -0.000000000026 Rises=F Damp=F DIIS: error= 8.02D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276804936405 IErMin= 7 ErrMin= 8.02D-08 ErrMax= 8.02D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.53D-12 BMatP= 3.31D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.239D-03-0.586D-02-0.107D-03 0.150D-01 0.122D+00 0.346D+00 Coeff-Com: 0.524D+00 Coeff: 0.239D-03-0.586D-02-0.107D-03 0.150D-01 0.122D+00 0.346D+00 Coeff: 0.524D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=5.13D-07 DE=-2.57D-11 OVMax= 4.32D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 7.89D-09 CP: 1.00D+00 1.02D+00 7.16D-01 7.46D-01 8.36D-01 CP: 7.28D-01 7.02D-01 E= -553.276804936398 Delta-E= 0.000000000007 Rises=F Damp=F DIIS: error= 2.52D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -553.276804936405 IErMin= 8 ErrMin= 2.52D-08 ErrMax= 2.52D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-13 BMatP= 4.53D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-03-0.220D-02-0.112D-02-0.392D-03 0.250D-01 0.941D-01 Coeff-Com: 0.246D+00 0.638D+00 Coeff: 0.109D-03-0.220D-02-0.112D-02-0.392D-03 0.250D-01 0.941D-01 Coeff: 0.246D+00 0.638D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.04D-09 MaxDP=6.11D-07 DE= 7.05D-12 OVMax= 1.79D-07 SCF Done: E(RB3LYP) = -553.276804936 A.U. after 8 cycles NFock= 8 Conv=0.60D-08 -V/T= 2.0036 KE= 5.512729715584D+02 PE=-2.525563253571D+03 EE= 8.003234737253D+02 Leave Link 502 at Mon Aug 12 19:35:49 2024, MaxMem= 262144000 cpu: 145.3 elap: 145.9 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 19:35:53 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 19:35:54 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 19:36:40 2024, MaxMem= 262144000 cpu: 45.7 elap: 45.9 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.71407713D+00-5.49514290D-01-6.58387705D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000026791 0.000039044 0.000020741 2 6 -0.000103540 -0.000029266 0.000000534 3 8 0.000090496 -0.000001618 -0.000037915 4 8 -0.000151728 0.000024431 0.000022876 5 6 0.000183983 0.000002024 0.000024403 6 6 -0.000034305 -0.000170821 0.000026107 7 6 -0.000007727 0.000052506 -0.000063624 8 6 -0.000016234 -0.000004893 -0.000041339 9 8 -0.000095171 0.000139317 -0.000028226 10 7 0.000006586 -0.000079969 0.000079001 11 1 0.000015194 -0.000002537 0.000009203 12 1 -0.000000658 -0.000018726 -0.000023191 13 1 -0.000015381 -0.000016602 -0.000001290 14 1 0.000012988 -0.000002302 0.000013847 15 1 -0.000000232 0.000022444 0.000014175 16 1 0.000036289 -0.000008157 0.000019708 17 1 -0.000000521 0.000001454 0.000027602 18 1 0.000024123 -0.000020901 0.000009120 19 1 -0.000030056 0.000053024 -0.000010238 20 1 0.000074962 0.000021707 -0.000030548 21 1 -0.000006782 0.000005107 -0.000022333 22 1 -0.000009076 -0.000005264 -0.000008612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000183983 RMS 0.000052562 Leave Link 716 at Mon Aug 12 19:36:40 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000128636 RMS 0.000027228 Search for a local minimum. Step number 21 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .27228D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -9.26D-08 DEPred=-9.72D-08 R= 9.53D-01 Trust test= 9.53D-01 RLast= 7.07D-03 DXMaxT set to 4.69D-01 ITU= 0 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 -1 1 1 0 ITU= 0 Eigenvalues --- 0.00005 0.00143 0.00172 0.00346 0.00606 Eigenvalues --- 0.01685 0.02220 0.02241 0.02478 0.03408 Eigenvalues --- 0.04427 0.05609 0.05855 0.05905 0.07365 Eigenvalues --- 0.07766 0.08295 0.08933 0.09954 0.10249 Eigenvalues --- 0.10550 0.11408 0.11614 0.12132 0.14618 Eigenvalues --- 0.15686 0.15869 0.16006 0.16027 0.16105 Eigenvalues --- 0.16295 0.16413 0.16751 0.17105 0.18298 Eigenvalues --- 0.22056 0.25098 0.25674 0.28653 0.28875 Eigenvalues --- 0.32016 0.33231 0.33956 0.34592 0.34782 Eigenvalues --- 0.35024 0.35084 0.35174 0.35244 0.35477 Eigenvalues --- 0.36261 0.37108 0.42383 0.42825 0.43838 Eigenvalues --- 0.44242 0.44913 0.45282 0.62948 0.99485 Eigenvalue 1 is 4.58D-05 Eigenvector: D32 D29 D34 D31 D33 1 -0.37742 -0.37463 -0.34961 -0.34682 -0.32110 D30 D18 D19 D14 D15 1 -0.31831 -0.20706 -0.20411 -0.19784 -0.19489 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 21 20 19 18 17 16 15 14 13 12 RFO step: Lambda=-5.09092051D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -9.26D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4049603207D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 6.21D-06 Info= 0 Equed=N FErr= 1.29D-13 BErr= 1.97D-17 Old DIIS coefficients: 5.16198 -4.16198 0.00000 0.00000 0.00000 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00938567 RMS(Int)= 0.00006164 Iteration 2 RMS(Cart)= 0.00006536 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 ITry= 1 IFail=0 DXMaxC= 3.85D-02 DCOld= 1.00D+10 DXMaxT= 4.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68553 -0.00006 -0.00002 0.00007 0.00005 2.68558 R2 2.68101 0.00001 -0.00032 -0.00010 -0.00042 2.68059 R3 2.67665 0.00004 0.00012 0.00009 0.00021 2.67686 R4 2.06759 0.00002 -0.00002 0.00001 -0.00001 2.06757 R5 2.05878 -0.00002 -0.00003 -0.00002 -0.00005 2.05873 R6 2.74504 -0.00003 0.00005 -0.00018 -0.00013 2.74491 R7 2.73394 -0.00010 0.00010 -0.00008 0.00002 2.73396 R8 2.91805 0.00001 0.00002 -0.00008 -0.00006 2.91799 R9 2.86736 0.00002 0.00004 0.00020 0.00023 2.86760 R10 2.81447 -0.00006 0.00009 -0.00031 -0.00022 2.81425 R11 2.31156 -0.00013 -0.00006 -0.00002 -0.00008 2.31148 R12 2.06980 -0.00004 -0.00007 -0.00021 -0.00028 2.06952 R13 2.05582 0.00001 -0.00002 -0.00004 -0.00006 2.05576 R14 2.06524 -0.00002 0.00004 0.00018 0.00023 2.06547 R15 2.06094 -0.00002 0.00002 -0.00003 -0.00001 2.06093 R16 2.06079 -0.00001 -0.00002 -0.00002 -0.00004 2.06075 R17 2.06428 -0.00003 -0.00002 -0.00005 -0.00007 2.06421 R18 3.05460 0.00003 0.00148 -0.00034 0.00114 3.05574 R19 1.93411 0.00005 0.00006 0.00009 0.00015 1.93426 R20 2.01754 -0.00005 -0.00035 0.00002 -0.00032 2.01722 R21 1.92984 -0.00002 0.00004 -0.00004 -0.00000 1.92984 R22 1.92943 0.00001 0.00000 -0.00000 0.00000 1.92943 A1 1.86276 -0.00001 0.00004 -0.00004 0.00000 1.86277 A2 1.82345 0.00002 -0.00015 0.00026 0.00011 1.82356 A3 1.93000 -0.00001 0.00006 -0.00011 -0.00006 1.92994 A4 1.92375 -0.00000 -0.00005 0.00006 0.00001 1.92376 A5 1.93691 -0.00001 -0.00023 0.00005 -0.00019 1.93673 A6 1.87522 -0.00001 0.00016 -0.00023 -0.00007 1.87516 A7 1.96835 0.00001 0.00020 -0.00001 0.00018 1.96854 A8 1.74102 -0.00005 -0.00012 -0.00004 -0.00016 1.74086 A9 1.78528 0.00005 0.00027 -0.00031 -0.00004 1.78524 A10 1.82410 -0.00000 0.00014 -0.00011 0.00003 1.82412 A11 1.92597 0.00002 0.00045 0.00069 0.00114 1.92711 A12 1.93623 -0.00001 -0.00019 0.00001 -0.00018 1.93605 A13 1.85456 0.00001 -0.00027 -0.00002 -0.00029 1.85427 A14 1.95519 0.00001 0.00016 -0.00009 0.00007 1.95526 A15 1.96148 -0.00002 -0.00026 -0.00042 -0.00069 1.96080 A16 2.04657 0.00001 0.00019 0.00017 0.00036 2.04693 A17 2.09424 -0.00007 -0.00027 -0.00047 -0.00073 2.09351 A18 2.14208 0.00005 0.00008 0.00030 0.00038 2.14246 A19 1.91129 -0.00001 0.00031 0.00102 0.00133 1.91262 A20 1.92352 0.00001 -0.00012 0.00024 0.00013 1.92365 A21 1.91464 -0.00001 -0.00026 -0.00123 -0.00149 1.91315 A22 1.91397 0.00001 0.00037 0.00107 0.00144 1.91540 A23 1.85772 0.00002 -0.00009 -0.00071 -0.00080 1.85692 A24 1.94150 -0.00002 -0.00020 -0.00039 -0.00059 1.94091 A25 1.89298 0.00002 0.00005 0.00000 0.00005 1.89303 A26 1.92235 -0.00002 -0.00023 0.00003 -0.00020 1.92216 A27 1.93654 0.00000 0.00015 -0.00002 0.00013 1.93668 A28 1.89589 -0.00000 0.00008 -0.00011 -0.00004 1.89586 A29 1.90984 -0.00001 -0.00004 0.00008 0.00004 1.90988 A30 1.90573 0.00001 -0.00001 0.00002 0.00000 1.90573 A31 2.27625 0.00004 0.00018 0.00009 0.00027 2.27651 A32 1.85145 -0.00005 -0.00020 -0.00037 -0.00058 1.85087 A33 1.91351 0.00001 -0.00008 0.00011 0.00004 1.91355 A34 1.92634 0.00001 -0.00004 0.00010 0.00006 1.92640 A35 1.92426 0.00002 0.00002 0.00008 0.00009 1.92436 A36 1.93953 -0.00001 0.00016 0.00002 0.00018 1.93971 A37 1.90817 0.00001 0.00013 0.00006 0.00019 1.90836 A38 3.09881 -0.00001 -0.00146 -0.00176 -0.00323 3.09558 A39 3.14515 -0.00000 0.00009 -0.00103 -0.00094 3.14421 D1 0.42376 -0.00000 0.00148 -0.00210 -0.00062 0.42314 D2 -1.66128 0.00000 0.00182 -0.00226 -0.00044 -1.66172 D3 2.43354 -0.00001 0.00156 -0.00220 -0.00064 2.43290 D4 0.08662 -0.00001 -0.00179 0.00253 0.00074 0.08737 D5 2.07381 0.00001 -0.00182 0.00275 0.00093 2.07474 D6 -2.02376 -0.00002 -0.00196 0.00270 0.00074 -2.02302 D7 -0.75114 0.00002 -0.00050 0.00077 0.00027 -0.75087 D8 1.32923 0.00002 -0.00064 0.00081 0.00017 1.32940 D9 -2.79468 0.00002 -0.00044 0.00068 0.00024 -2.79444 D10 0.79782 -0.00002 -0.00057 0.00073 0.00016 0.79797 D11 -0.54848 -0.00001 0.00139 -0.00205 -0.00066 -0.54914 D12 -2.58567 -0.00003 0.00093 -0.00276 -0.00183 -2.58750 D13 1.54927 -0.00001 0.00133 -0.00216 -0.00082 1.54845 D14 0.86051 -0.00001 -0.00311 -0.00694 -0.01005 0.85045 D15 -2.30664 -0.00001 -0.00322 -0.00658 -0.00980 -2.31645 D16 2.82823 -0.00000 -0.00288 -0.00676 -0.00964 2.81859 D17 -0.33892 0.00000 -0.00299 -0.00640 -0.00939 -0.34831 D18 -1.31068 0.00000 -0.00301 -0.00716 -0.01017 -1.32085 D19 1.80535 0.00001 -0.00312 -0.00680 -0.00992 1.79543 D20 1.12424 -0.00000 0.00038 -0.00063 -0.00025 1.12399 D21 -0.94847 -0.00000 0.00039 -0.00051 -0.00012 -0.94859 D22 -3.06073 -0.00000 0.00046 -0.00054 -0.00008 -3.06081 D23 -0.90685 -0.00000 0.00023 -0.00044 -0.00021 -0.90706 D24 -2.97957 -0.00000 0.00024 -0.00032 -0.00008 -2.97965 D25 1.19136 0.00000 0.00030 -0.00035 -0.00004 1.19132 D26 -2.99344 -0.00001 0.00064 -0.00004 0.00060 -2.99284 D27 1.21704 -0.00001 0.00065 0.00008 0.00072 1.21776 D28 -0.89522 -0.00000 0.00071 0.00005 0.00076 -0.89446 D29 1.09796 0.00001 -0.00364 -0.01329 -0.01693 1.08103 D30 -3.07830 0.00001 -0.00305 -0.01116 -0.01422 -3.09252 D31 -0.93486 -0.00001 -0.00355 -0.01232 -0.01587 -0.95073 D32 -2.01732 0.00000 -0.00352 -0.01365 -0.01717 -2.03449 D33 0.08961 0.00001 -0.00294 -0.01152 -0.01446 0.07515 D34 2.23304 -0.00001 -0.00344 -0.01267 -0.01611 2.21693 D35 0.10998 0.00001 0.00244 0.00258 0.00502 0.11500 D36 -3.05862 0.00002 0.00233 0.00296 0.00529 -3.05334 D37 -0.05830 -0.00000 -0.00311 0.00368 0.00057 -0.05774 D38 1.99994 -0.00000 -0.00374 0.00303 -0.00071 1.99923 D39 -2.14880 0.00002 -0.00291 0.00366 0.00075 -2.14804 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.038521 0.001800 NO RMS Displacement 0.009386 0.001200 NO Predicted change in Energy=-3.114477D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 19:38:17 2024, MaxMem= 262144000 cpu: 96.1 elap: 96.4 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.102497 1.170769 0.638914 2 6 0 -0.032854 2.030003 1.009377 3 8 0 0.873808 1.955390 -0.076420 4 8 0 0.844249 0.524318 -0.323480 5 6 0 -0.572687 0.234576 -0.285750 6 6 0 -0.705301 -1.201518 0.265972 7 6 0 -2.033605 -1.605946 0.804376 8 6 0 -1.222157 0.391448 -1.648206 9 8 0 0.251388 -1.962548 0.224079 10 7 0 2.790523 -1.471924 -0.493510 11 1 0 0.435810 1.683398 1.935284 12 1 0 -0.381956 3.060026 1.073022 13 1 0 -0.962710 1.374257 -2.043399 14 1 0 -2.306948 0.328268 -1.556397 15 1 0 -0.874616 -0.380881 -2.338073 16 1 0 -2.782432 -1.560383 0.006553 17 1 0 -1.984974 -2.615976 1.205517 18 1 0 -2.352742 -0.892158 1.568119 19 1 0 2.789834 -0.492330 -0.790300 20 1 0 1.785260 -1.695932 -0.212880 21 1 0 3.415051 -1.587837 0.306134 22 1 0 3.102715 -2.074294 -1.256497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.421148 0.000000 3 O 2.243460 1.416531 0.000000 4 O 2.265816 2.193834 1.452542 0.000000 5 C 1.418507 2.278670 2.257735 1.446748 0.000000 6 C 2.434050 3.383425 3.546390 2.393129 1.544134 7 C 2.933340 4.155136 4.681021 3.753948 2.590401 8 C 2.419211 3.340967 3.051146 2.458167 1.517468 9 O 3.438426 4.078965 3.978435 2.614538 2.401329 10 N 4.839609 4.742745 3.948955 2.793184 3.777100 11 H 2.075994 1.094113 2.076722 2.571440 2.837102 12 H 2.068072 1.089435 2.029379 3.143822 3.140989 13 H 2.693650 3.257925 2.753092 2.635454 2.130803 14 H 2.641951 3.827611 3.867177 3.389477 2.151972 15 H 3.364818 4.210267 3.691912 2.798653 2.163787 16 H 3.268219 4.632139 5.073030 4.196155 2.861869 17 H 3.929280 5.043249 5.541965 4.494861 3.513414 18 H 2.584996 3.772678 4.606915 3.975589 2.806236 19 H 4.467527 4.191489 3.189375 2.244281 3.476997 20 H 4.157243 4.322273 3.765835 2.413968 3.048292 21 H 5.303667 5.046917 4.377067 3.386242 4.424202 22 H 5.639754 5.640145 4.753836 3.567067 4.447674 6 7 8 9 10 6 C 0.000000 7 C 1.489238 0.000000 8 C 2.543376 3.265454 0.000000 9 O 1.223183 2.384345 3.349341 0.000000 10 N 3.587578 4.997467 4.572426 2.683813 0.000000 11 H 3.522993 4.265764 4.154443 4.031769 4.625988 12 H 4.349327 4.956956 3.902862 5.133038 5.749540 13 H 3.469016 4.258902 1.090598 4.213046 4.958797 14 H 2.868196 3.064172 1.090500 3.868206 5.509503 15 H 2.735537 3.566374 1.092333 3.214682 4.245707 16 H 2.123807 1.095144 2.997054 3.068081 5.596045 17 H 2.126264 1.087860 4.215474 2.528142 5.196240 18 H 2.122582 1.092998 3.642886 3.119883 5.571321 19 H 3.719493 5.200836 4.196801 3.103903 1.023567 20 H 2.583919 3.953054 3.932159 1.617028 1.067467 21 H 4.138618 5.471418 5.407468 3.186833 1.021225 22 H 4.192926 5.554127 4.993780 3.214756 1.021010 11 12 13 14 15 11 H 0.000000 12 H 1.818610 0.000000 13 H 4.228634 3.590428 0.000000 14 H 4.642298 4.252287 1.771507 0.000000 15 H 4.923418 4.870125 1.781882 1.779181 0.000000 16 H 4.959758 5.314868 4.015694 2.497178 3.244728 17 H 4.987722 5.899510 5.246183 4.049742 4.334233 18 H 3.813703 4.443972 4.484628 3.354719 4.207683 19 H 4.207616 5.113849 4.374471 5.218953 3.979474 20 H 4.225576 5.382333 4.508680 4.759053 3.649759 21 H 4.714974 6.050455 5.784384 6.315199 5.181680 22 H 5.605363 6.628033 5.388821 5.926777 4.456076 16 17 18 19 20 16 H 0.000000 17 H 1.785422 0.000000 18 H 1.752041 1.799522 0.000000 19 H 5.729386 5.593920 5.671692 0.000000 20 H 4.574968 4.131947 4.576141 1.670701 0.000000 21 H 6.204780 5.570119 5.945083 1.671286 1.713849 22 H 6.041056 5.677984 6.256030 1.678643 1.722783 21 22 21 H 0.000000 22 H 1.666136 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.59D-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 8 0 -1.692351 -0.058718 -0.434974 2 6 0 -1.580805 -1.382177 -0.940618 3 8 0 -0.741915 -2.046494 -0.012444 4 8 0 0.262823 -1.017453 0.191160 5 6 0 -0.544194 0.170520 0.365868 6 6 0 0.284125 1.342862 -0.203212 7 6 0 -0.447653 2.595360 -0.540226 8 6 0 -0.930269 0.387924 1.817208 9 8 0 1.494737 1.227844 -0.334991 10 7 0 3.047768 -0.936305 -0.007270 11 1 0 -1.132655 -1.376004 -1.938720 12 1 0 -2.550841 -1.877481 -0.916658 13 1 0 -1.375380 -0.532118 2.197738 14 1 0 -1.666572 1.188661 1.893821 15 1 0 -0.056220 0.644996 2.419822 16 1 0 -0.902457 3.009876 0.365684 17 1 0 0.233603 3.323252 -0.975545 18 1 0 -1.270886 2.367203 -1.222044 19 1 0 2.407583 -1.666350 0.316595 20 1 0 2.454021 -0.058378 -0.134526 21 1 0 3.463141 -1.214398 -0.897792 22 1 0 3.788705 -0.783483 0.678383 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3768644 1.2338632 0.8309523 Leave Link 202 at Mon Aug 12 19:38:18 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.7283721688 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307180241 Hartrees. Nuclear repulsion after empirical dispersion term = 620.6976541446 Hartrees. Leave Link 301 at Mon Aug 12 19:38:19 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.35D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 19:38:30 2024, MaxMem= 262144000 cpu: 11.6 elap: 11.7 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 19:38:32 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999994 -0.000857 -0.001349 0.003184 Ang= -0.41 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= -553.345956550705 Leave Link 401 at Mon Aug 12 19:38:49 2024, MaxMem= 262144000 cpu: 17.1 elap: 17.2 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.276646821012 DIIS: error= 4.31D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.276646821012 IErMin= 1 ErrMin= 4.31D-04 ErrMax= 4.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-05 BMatP= 9.99D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.31D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.55D-04 MaxDP=1.09D-02 OVMax= 2.95D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.55D-04 CP: 9.99D-01 E= -553.276803785542 Delta-E= -0.000156964530 Rises=F Damp=F DIIS: error= 5.17D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276803785542 IErMin= 2 ErrMin= 5.17D-05 ErrMax= 5.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.40D-06 BMatP= 9.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.560D-01 0.106D+01 Coeff: -0.560D-01 0.106D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.80D-05 MaxDP=9.97D-04 DE=-1.57D-04 OVMax= 4.85D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.75D-05 CP: 9.99D-01 1.02D+00 E= -553.276804071559 Delta-E= -0.000000286017 Rises=F Damp=F DIIS: error= 8.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -553.276804071559 IErMin= 2 ErrMin= 5.17D-05 ErrMax= 8.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-06 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-01 0.648D+00 0.394D+00 Coeff: -0.421D-01 0.648D+00 0.394D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=9.68D-06 MaxDP=1.28D-03 DE=-2.86D-07 OVMax= 3.33D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 7.77D-06 CP: 9.99D-01 1.01D+00 7.83D-01 E= -553.276805685436 Delta-E= -0.000001613877 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276805685436 IErMin= 4 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.71D-07 BMatP= 1.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.109D-01 0.147D+00 0.223D+00 0.641D+00 Coeff: -0.109D-01 0.147D+00 0.223D+00 0.641D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.00D-06 MaxDP=5.62D-04 DE=-1.61D-06 OVMax= 8.25D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 9.99D-01 1.02D+00 7.64D-01 6.43D-01 E= -553.276805799541 Delta-E= -0.000000114105 Rises=F Damp=F DIIS: error= 4.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276805799541 IErMin= 5 ErrMin= 4.32D-06 ErrMax= 4.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.29D-08 BMatP= 1.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.211D-02 0.206D-01 0.804D-01 0.322D+00 0.579D+00 Coeff: -0.211D-02 0.206D-01 0.804D-01 0.322D+00 0.579D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=8.51D-07 MaxDP=9.90D-05 DE=-1.14D-07 OVMax= 1.87D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 4.18D-07 CP: 9.99D-01 1.02D+00 7.81D-01 6.91D-01 8.11D-01 E= -553.276805808794 Delta-E= -0.000000009253 Rises=F Damp=F DIIS: error= 1.58D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276805808794 IErMin= 6 ErrMin= 1.58D-06 ErrMax= 1.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 1.29D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.979D-04-0.659D-02 0.167D-01 0.971D-01 0.299D+00 0.594D+00 Coeff: 0.979D-04-0.659D-02 0.167D-01 0.971D-01 0.299D+00 0.594D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.10D-07 MaxDP=2.04D-05 DE=-9.25D-09 OVMax= 6.85D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.46D-07 CP: 9.99D-01 1.02D+00 7.90D-01 7.08D-01 8.11D-01 CP: 5.92D-01 E= -553.276805809659 Delta-E= -0.000000000866 Rises=F Damp=F DIIS: error= 5.07D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276805809659 IErMin= 7 ErrMin= 5.07D-07 ErrMax= 5.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.248D-03-0.596D-02 0.248D-02 0.272D-01 0.119D+00 0.340D+00 Coeff-Com: 0.517D+00 Coeff: 0.248D-03-0.596D-02 0.248D-02 0.272D-01 0.119D+00 0.340D+00 Coeff: 0.517D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=7.76D-08 MaxDP=3.16D-06 DE=-8.66D-10 OVMax= 2.45D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 5.00D-08 CP: 9.99D-01 1.02D+00 7.90D-01 7.08D-01 8.15D-01 CP: 6.40D-01 6.32D-01 E= -553.276805809789 Delta-E= -0.000000000130 Rises=F Damp=F DIIS: error= 9.61D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.276805809789 IErMin= 8 ErrMin= 9.61D-08 ErrMax= 9.61D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-12 BMatP= 1.77D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.859D-04-0.163D-02-0.618D-03 0.603D-03 0.148D-01 0.722D-01 Coeff-Com: 0.197D+00 0.718D+00 Coeff: 0.859D-04-0.163D-02-0.618D-03 0.603D-03 0.148D-01 0.722D-01 Coeff: 0.197D+00 0.718D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.42D-08 MaxDP=2.20D-06 DE=-1.30D-10 OVMax= 7.19D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.79D-08 CP: 9.99D-01 1.02D+00 7.90D-01 7.07D-01 8.20D-01 CP: 6.48D-01 6.63D-01 9.08D-01 E= -553.276805809799 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 3.25D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.276805809799 IErMin= 9 ErrMin= 3.25D-08 ErrMax= 3.25D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-13 BMatP= 6.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.109D-04-0.531D-04-0.531D-03-0.260D-02-0.609D-02-0.339D-02 Coeff-Com: 0.367D-01 0.326D+00 0.650D+00 Coeff: 0.109D-04-0.531D-04-0.531D-03-0.260D-02-0.609D-02-0.339D-02 Coeff: 0.367D-01 0.326D+00 0.650D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=8.11D-09 MaxDP=1.03D-06 DE=-9.32D-12 OVMax= 2.85D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 5.01D-09 CP: 9.99D-01 1.02D+00 7.90D-01 7.07D-01 8.19D-01 CP: 6.50D-01 6.76D-01 9.62D-01 8.01D-01 E= -553.276805809794 Delta-E= 0.000000000005 Rises=F Damp=F DIIS: error= 1.90D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -553.276805809799 IErMin=10 ErrMin= 1.90D-08 ErrMax= 1.90D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.10D-13 BMatP= 9.29D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-05 0.179D-03-0.261D-03-0.174D-02-0.575D-02-0.112D-01 Coeff-Com: -0.546D-03 0.115D+00 0.385D+00 0.519D+00 Coeff: -0.409D-05 0.179D-03-0.261D-03-0.174D-02-0.575D-02-0.112D-01 Coeff: -0.546D-03 0.115D+00 0.385D+00 0.519D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.76D-09 MaxDP=1.61D-07 DE= 5.00D-12 OVMax= 9.91D-08 SCF Done: E(RB3LYP) = -553.276805810 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0036 KE= 5.512735277263D+02 PE=-2.525578278529D+03 EE= 8.003302908487D+02 Leave Link 502 at Mon Aug 12 19:41:53 2024, MaxMem= 262144000 cpu: 183.0 elap: 183.8 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 19:41:57 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 19:41:58 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 19:42:44 2024, MaxMem= 262144000 cpu: 45.7 elap: 45.9 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.70903133D+00-5.67478089D-01-7.10914612D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000038015 0.000069289 0.000035974 2 6 -0.000077093 -0.000016630 0.000004892 3 8 0.000022747 -0.000012561 -0.000011340 4 8 -0.000066158 -0.000000018 -0.000004818 5 6 0.000107097 -0.000023922 -0.000008007 6 6 -0.000029652 -0.000076973 0.000006374 7 6 0.000012049 0.000047841 -0.000052070 8 6 -0.000001232 -0.000009295 -0.000026967 9 8 -0.000048035 0.000055865 -0.000018920 10 7 0.000014851 -0.000024994 0.000043306 11 1 0.000009590 0.000009531 0.000010360 12 1 0.000002001 -0.000007158 -0.000009814 13 1 -0.000014117 -0.000006743 0.000005442 14 1 -0.000003097 -0.000004188 -0.000001931 15 1 0.000001933 0.000007726 0.000008366 16 1 0.000017258 -0.000012939 0.000010252 17 1 -0.000008793 -0.000005114 0.000027680 18 1 0.000015862 -0.000017101 0.000013616 19 1 -0.000019737 0.000027822 -0.000001293 20 1 0.000041171 0.000010492 -0.000009157 21 1 -0.000008129 -0.000003164 -0.000022975 22 1 -0.000006532 -0.000007765 0.000001030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107097 RMS 0.000029954 Leave Link 716 at Mon Aug 12 19:42:45 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000056643 RMS 0.000016052 Search for a local minimum. Step number 22 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .16052D-04 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 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -8.73D-07 DEPred=-3.11D-07 R= 2.80D+00 Trust test= 2.80D+00 RLast= 4.66D-02 DXMaxT set to 4.69D-01 ITU= 0 0 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 -1 1 1 ITU= 0 0 Eigenvalues --- 0.00003 0.00133 0.00175 0.00379 0.00588 Eigenvalues --- 0.01707 0.02107 0.02249 0.02403 0.03019 Eigenvalues --- 0.04382 0.05604 0.05856 0.05925 0.07303 Eigenvalues --- 0.07630 0.08336 0.09012 0.09499 0.10138 Eigenvalues --- 0.10418 0.11190 0.11623 0.12053 0.14629 Eigenvalues --- 0.15768 0.15948 0.15967 0.16008 0.16115 Eigenvalues --- 0.16211 0.16343 0.17005 0.17115 0.18641 Eigenvalues --- 0.21249 0.25053 0.27262 0.28492 0.28840 Eigenvalues --- 0.32085 0.33057 0.34091 0.34591 0.34775 Eigenvalues --- 0.35007 0.35085 0.35180 0.35255 0.35595 Eigenvalues --- 0.36013 0.36265 0.42514 0.43343 0.43471 Eigenvalues --- 0.44169 0.44846 0.46906 0.60349 0.97140 Eigenvalue 1 is 3.20D-05 Eigenvector: D32 D29 D34 D31 D33 1 -0.36988 -0.36655 -0.34473 -0.34140 -0.31295 D30 D18 D19 D14 D15 1 -0.30962 -0.21922 -0.21572 -0.21207 -0.20858 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 22 21 20 19 18 17 16 15 14 13 RFO step: Lambda=-5.40509788D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -8.73D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.5198499340D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 9.75D-10 Info= 0 Equed=N FErr= 1.62D-08 BErr= 5.32D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.42D-09 Info= 0 Equed=N FErr= 1.38D-08 BErr= 5.45D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 3.29D-09 Info= 0 Equed=N FErr= 3.28D-09 BErr= 2.62D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 9.63D-09 Info= 0 Equed=N FErr= 1.61D-09 BErr= 9.99D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.02D-08 Info= 0 Equed=N FErr= 2.16D-10 BErr= 3.32D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 2.29D-07 Info= 0 Equed=N FErr= 1.64D-11 BErr= 1.47D-17 Old DIIS coefficients: 4.43107 -2.63450 -2.76748 3.14121 -1.17030 Old DIIS coefficients: 0.00000 0.00000 0.00000 0.00000 0.00000 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.65940 -1.58202 1.97856 -0.73714 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01207004 RMS(Int)= 0.00009188 Iteration 2 RMS(Cart)= 0.00009851 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000105 ITry= 1 IFail=0 DXMaxC= 4.69D-02 DCOld= 1.00D+10 DXMaxT= 4.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68558 -0.00005 -0.00000 -0.00007 -0.00008 2.68550 R2 2.68059 0.00005 -0.00038 0.00004 -0.00034 2.68025 R3 2.67686 0.00002 0.00020 0.00007 0.00028 2.67713 R4 2.06757 0.00001 0.00004 -0.00004 -0.00001 2.06757 R5 2.05873 -0.00001 -0.00008 0.00004 -0.00004 2.05870 R6 2.74491 -0.00000 -0.00019 0.00008 -0.00011 2.74480 R7 2.73396 -0.00006 0.00008 -0.00012 -0.00004 2.73392 R8 2.91799 0.00001 -0.00001 -0.00008 -0.00010 2.91789 R9 2.86760 0.00002 0.00017 0.00018 0.00035 2.86795 R10 2.81425 -0.00004 -0.00021 -0.00007 -0.00029 2.81397 R11 2.31148 -0.00006 -0.00009 -0.00001 -0.00010 2.31138 R12 2.06952 -0.00002 -0.00023 -0.00012 -0.00034 2.06918 R13 2.05576 0.00001 -0.00002 -0.00001 -0.00003 2.05573 R14 2.06547 -0.00001 0.00016 0.00011 0.00027 2.06574 R15 2.06093 -0.00001 -0.00003 0.00001 -0.00002 2.06091 R16 2.06075 0.00000 -0.00002 -0.00001 -0.00003 2.06072 R17 2.06421 -0.00001 -0.00007 -0.00001 -0.00008 2.06413 R18 3.05574 0.00002 0.00117 0.00051 0.00168 3.05742 R19 1.93426 0.00003 0.00014 0.00006 0.00020 1.93446 R20 2.01722 -0.00003 -0.00028 -0.00018 -0.00045 2.01677 R21 1.92984 -0.00002 -0.00004 0.00001 -0.00003 1.92981 R22 1.92943 0.00000 0.00001 -0.00001 -0.00000 1.92943 A1 1.86277 0.00001 -0.00027 0.00052 0.00024 1.86301 A2 1.82356 -0.00001 0.00059 -0.00077 -0.00017 1.82339 A3 1.92994 0.00001 -0.00001 0.00009 0.00008 1.93002 A4 1.92376 0.00000 -0.00018 0.00030 0.00012 1.92387 A5 1.93673 -0.00000 -0.00002 -0.00025 -0.00027 1.93646 A6 1.87516 -0.00000 -0.00038 0.00042 0.00004 1.87519 A7 1.96854 -0.00000 0.00002 0.00016 0.00018 1.96872 A8 1.74086 0.00001 -0.00054 0.00072 0.00017 1.74103 A9 1.78524 0.00001 0.00030 -0.00044 -0.00014 1.78510 A10 1.82412 -0.00001 0.00002 0.00002 0.00004 1.82416 A11 1.92711 0.00002 0.00081 0.00071 0.00152 1.92863 A12 1.93605 -0.00000 -0.00027 0.00012 -0.00015 1.93590 A13 1.85427 0.00001 -0.00001 -0.00042 -0.00043 1.85384 A14 1.95526 0.00001 0.00012 -0.00003 0.00009 1.95535 A15 1.96080 -0.00002 -0.00059 -0.00038 -0.00098 1.95982 A16 2.04693 0.00000 0.00030 0.00013 0.00043 2.04736 A17 2.09351 -0.00003 -0.00061 -0.00029 -0.00090 2.09260 A18 2.14246 0.00002 0.00032 0.00016 0.00048 2.14294 A19 1.91262 0.00000 0.00097 0.00072 0.00170 1.91431 A20 1.92365 0.00002 0.00020 0.00001 0.00020 1.92385 A21 1.91315 -0.00001 -0.00116 -0.00063 -0.00179 1.91136 A22 1.91540 -0.00000 0.00106 0.00061 0.00167 1.91707 A23 1.85692 0.00002 -0.00055 -0.00029 -0.00085 1.85607 A24 1.94091 -0.00002 -0.00052 -0.00040 -0.00092 1.93999 A25 1.89303 0.00000 0.00002 0.00002 0.00003 1.89307 A26 1.92216 0.00000 -0.00007 -0.00009 -0.00016 1.92200 A27 1.93668 -0.00001 0.00002 0.00012 0.00014 1.93682 A28 1.89586 -0.00000 -0.00005 -0.00004 -0.00008 1.89577 A29 1.90988 0.00000 0.00008 0.00002 0.00010 1.90998 A30 1.90573 0.00000 0.00000 -0.00004 -0.00003 1.90569 A31 2.27651 0.00001 0.00019 0.00016 0.00035 2.27687 A32 1.85087 -0.00003 -0.00045 -0.00038 -0.00083 1.85005 A33 1.91355 0.00001 0.00003 0.00017 0.00020 1.91375 A34 1.92640 0.00002 0.00012 -0.00003 0.00010 1.92649 A35 1.92436 0.00001 0.00008 0.00014 0.00022 1.92457 A36 1.93971 -0.00001 0.00007 0.00004 0.00011 1.93982 A37 1.90836 -0.00000 0.00014 0.00005 0.00018 1.90854 A38 3.09558 -0.00001 -0.00261 -0.00175 -0.00436 3.09122 A39 3.14421 0.00000 -0.00128 0.00019 -0.00108 3.14313 D1 0.42314 -0.00001 -0.00045 -0.00019 -0.00064 0.42249 D2 -1.66172 -0.00000 -0.00077 0.00050 -0.00027 -1.66199 D3 2.43290 -0.00001 -0.00066 0.00002 -0.00064 2.43226 D4 0.08737 -0.00000 0.00054 0.00003 0.00056 0.08793 D5 2.07474 0.00001 0.00090 -0.00013 0.00077 2.07550 D6 -2.02302 -0.00001 0.00052 -0.00002 0.00051 -2.02252 D7 -0.75087 0.00001 0.00033 0.00006 0.00039 -0.75049 D8 1.32940 0.00001 0.00066 -0.00041 0.00025 1.32964 D9 -2.79444 0.00001 0.00042 -0.00010 0.00032 -2.79412 D10 0.79797 -0.00000 -0.00012 0.00011 -0.00001 0.79797 D11 -0.54914 0.00001 -0.00052 0.00016 -0.00035 -0.54949 D12 -2.58750 -0.00001 -0.00143 -0.00046 -0.00190 -2.58940 D13 1.54845 0.00000 -0.00076 0.00031 -0.00045 1.54800 D14 0.85045 -0.00001 -0.00784 -0.00531 -0.01315 0.83731 D15 -2.31645 -0.00000 -0.00755 -0.00536 -0.01291 -2.32935 D16 2.81859 -0.00000 -0.00744 -0.00517 -0.01261 2.80598 D17 -0.34831 0.00000 -0.00715 -0.00522 -0.01237 -0.36068 D18 -1.32085 -0.00000 -0.00766 -0.00573 -0.01338 -1.33424 D19 1.79543 0.00000 -0.00737 -0.00577 -0.01314 1.78229 D20 1.12399 -0.00001 -0.00064 -0.00080 -0.00144 1.12255 D21 -0.94859 -0.00001 -0.00055 -0.00071 -0.00126 -0.94986 D22 -3.06081 -0.00001 -0.00052 -0.00068 -0.00121 -3.06202 D23 -0.90706 -0.00000 -0.00057 -0.00088 -0.00145 -0.90851 D24 -2.97965 -0.00000 -0.00048 -0.00080 -0.00128 -2.98092 D25 1.19132 -0.00000 -0.00045 -0.00077 -0.00122 1.19010 D26 -2.99284 -0.00001 -0.00023 -0.00005 -0.00028 -2.99312 D27 1.21776 -0.00000 -0.00014 0.00003 -0.00011 1.21765 D28 -0.89446 -0.00000 -0.00011 0.00006 -0.00005 -0.89451 D29 1.08103 0.00001 -0.01250 -0.00752 -0.02002 1.06101 D30 -3.09252 0.00001 -0.01044 -0.00630 -0.01673 -3.10925 D31 -0.95073 -0.00001 -0.01173 -0.00721 -0.01895 -0.96968 D32 -2.03449 0.00000 -0.01278 -0.00746 -0.02025 -2.05473 D33 0.07515 0.00001 -0.01072 -0.00624 -0.01696 0.05819 D34 2.21693 -0.00001 -0.01201 -0.00716 -0.01917 2.19776 D35 0.11500 0.00001 0.00403 0.00282 0.00685 0.12185 D36 -3.05334 0.00002 0.00433 0.00277 0.00710 -3.04624 D37 -0.05774 0.00000 0.00173 0.00104 0.00276 -0.05497 D38 1.99923 0.00001 0.00064 0.00064 0.00128 2.00051 D39 -2.14804 0.00001 0.00168 0.00153 0.00322 -2.14483 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.046881 0.001800 NO RMS Displacement 0.012070 0.001200 NO Predicted change in Energy=-3.593749D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 19:44:26 2024, MaxMem= 262144000 cpu: 101.4 elap: 101.8 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.108132 1.171132 0.634001 2 6 0 -0.042091 2.032531 1.009625 3 8 0 0.871971 1.956212 -0.070023 4 8 0 0.845407 0.524646 -0.314208 5 6 0 -0.571499 0.233844 -0.285326 6 6 0 -0.705837 -1.202187 0.265999 7 6 0 -2.032097 -1.603137 0.811576 8 6 0 -1.212298 0.387869 -1.652411 9 8 0 0.248693 -1.965477 0.217929 10 7 0 2.788515 -1.473593 -0.498290 11 1 0 0.420979 1.688595 1.939329 12 1 0 -0.392724 3.062301 1.068419 13 1 0 -0.952324 1.370777 -2.046983 14 1 0 -2.297520 0.322647 -1.567556 15 1 0 -0.858824 -0.384525 -2.339114 16 1 0 -2.790344 -1.535575 0.024530 17 1 0 -1.988820 -2.619769 1.196270 18 1 0 -2.334270 -0.898910 1.591137 19 1 0 2.786762 -0.490741 -0.784478 20 1 0 1.783647 -1.700612 -0.219587 21 1 0 3.413630 -1.597803 0.299629 22 1 0 3.100334 -2.067498 -1.268033 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.421107 0.000000 3 O 2.243392 1.416677 0.000000 4 O 2.265691 2.194062 1.452485 0.000000 5 C 1.418325 2.278694 2.257545 1.446728 0.000000 6 C 2.435140 3.384810 3.546530 2.392687 1.544083 7 C 2.929473 4.149389 4.677584 3.751650 2.590568 8 C 2.419097 3.340768 3.050873 2.458382 1.517652 9 O 3.442732 4.086002 3.981336 2.615330 2.400624 10 N 4.843604 4.751741 3.952228 2.793297 3.774968 11 H 2.076013 1.094110 2.076658 2.571643 2.837323 12 H 2.068103 1.089416 2.029517 3.143934 3.140820 13 H 2.692918 3.257191 2.753027 2.636339 2.130980 14 H 2.642238 3.827861 3.867404 3.389642 2.152010 15 H 3.364764 4.209901 3.690999 2.798435 2.164020 16 H 3.244619 4.610280 5.061034 4.192605 2.854843 17 H 3.932262 5.046632 5.543215 4.494634 3.513835 18 H 2.589324 3.766376 4.603385 3.970793 2.812759 19 H 4.465882 4.193819 3.188173 2.240764 3.471613 20 H 4.163882 4.333664 3.771722 2.416820 3.048468 21 H 5.312733 5.062157 4.384940 3.387825 4.424744 22 H 5.640713 5.645600 4.753007 3.565626 4.443450 6 7 8 9 10 6 C 0.000000 7 C 1.489087 0.000000 8 C 2.542652 3.272218 0.000000 9 O 1.223131 2.384473 3.342291 0.000000 10 N 3.587240 4.997082 4.561089 2.684327 0.000000 11 H 3.525105 4.257336 4.154525 4.042913 4.641836 12 H 4.350607 4.951750 3.902205 5.139388 5.757533 13 H 3.468542 4.263969 1.090587 4.207477 4.948006 14 H 2.867141 3.072355 1.090486 3.860916 5.498868 15 H 2.734702 3.576092 1.092290 3.203823 4.228213 16 H 2.124765 1.094963 3.000333 3.075381 5.603646 17 H 2.126262 1.087843 4.214719 2.528184 5.196940 18 H 2.121265 1.093143 3.665410 3.113675 5.562274 19 H 3.715899 5.196750 4.185421 3.101848 1.023671 20 H 2.584908 3.953821 3.923063 1.617917 1.067226 21 H 4.138556 5.469740 5.399311 3.187269 1.021211 22 H 4.193919 5.557180 4.977486 3.217196 1.021009 11 12 13 14 15 11 H 0.000000 12 H 1.818699 0.000000 13 H 4.228197 3.588890 0.000000 14 H 4.642660 4.252330 1.771434 0.000000 15 H 4.923495 4.869203 1.781900 1.779112 0.000000 16 H 4.937035 5.289494 4.014519 2.496117 3.262285 17 H 4.992121 5.903371 5.245710 4.048684 4.332684 18 H 3.795763 4.442300 4.505238 3.386871 4.229470 19 H 4.214921 5.115317 4.363478 5.208141 3.964653 20 H 4.243172 5.392671 4.500927 4.750423 3.634162 21 H 4.737615 6.065966 5.777596 6.308069 5.166128 22 H 5.619106 6.631388 5.371456 5.910951 4.433345 16 17 18 19 20 16 H 0.000000 17 H 1.786307 0.000000 18 H 1.751458 1.799059 0.000000 19 H 5.731517 5.591271 5.659958 0.000000 20 H 4.583473 4.132918 4.569321 1.670069 0.000000 21 H 6.210382 5.570893 5.932521 1.671477 1.713768 22 H 6.054234 5.681310 6.251031 1.678784 1.722646 21 22 21 H 0.000000 22 H 1.666232 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.21D-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 8 0 -1.697342 -0.042468 -0.423404 2 6 0 -1.602497 -1.364581 -0.935818 3 8 0 -0.760093 -2.040130 -0.018778 4 8 0 0.255315 -1.020666 0.179602 5 6 0 -0.539920 0.173202 0.367486 6 6 0 0.294318 1.341071 -0.202006 7 6 0 -0.430858 2.596427 -0.541979 8 6 0 -0.910684 0.387014 1.823538 9 8 0 1.504460 1.219460 -0.331694 10 7 0 3.041210 -0.958380 -0.013848 11 1 0 -1.164001 -1.358064 -1.938193 12 1 0 -2.576486 -1.851589 -0.904275 13 1 0 -1.361396 -0.530509 2.203527 14 1 0 -1.638431 1.194448 1.910689 15 1 0 -0.028862 0.632624 2.419493 16 1 0 -0.902837 3.004866 0.357664 17 1 0 0.257638 3.326658 -0.961669 18 1 0 -1.241702 2.372117 -1.239961 19 1 0 2.392022 -1.684587 0.300925 20 1 0 2.456494 -0.073991 -0.136058 21 1 0 3.457854 -1.232974 -0.904847 22 1 0 3.780366 -0.818705 0.676513 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3788837 1.2320823 0.8309346 Leave Link 202 at Mon Aug 12 19:44:27 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.7322573898 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307182625 Hartrees. Nuclear repulsion after empirical dispersion term = 620.7015391273 Hartrees. Leave Link 301 at Mon Aug 12 19:44:28 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.35D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 19:44:40 2024, MaxMem= 262144000 cpu: 11.7 elap: 11.8 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 19:44:42 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.001102 -0.001786 0.003986 Ang= -0.52 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= -553.345984796453 Leave Link 401 at Mon Aug 12 19:44:59 2024, MaxMem= 262144000 cpu: 17.4 elap: 17.5 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.276543015033 DIIS: error= 4.91D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.276543015033 IErMin= 1 ErrMin= 4.91D-04 ErrMax= 4.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-04 BMatP= 1.67D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.91D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=2.10D-04 MaxDP=1.57D-02 OVMax= 3.53D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 2.09D-04 CP: 9.98D-01 E= -553.276803492369 Delta-E= -0.000260477336 Rises=F Damp=F DIIS: error= 6.40D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276803492369 IErMin= 2 ErrMin= 6.40D-05 ErrMax= 6.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 1.67D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-01 0.106D+01 Coeff: -0.555D-01 0.106D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.30D-05 MaxDP=1.34D-03 DE=-2.60D-04 OVMax= 6.35D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 9.98D-01 1.02D+00 E= -553.276803902543 Delta-E= -0.000000410173 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -553.276803902543 IErMin= 2 ErrMin= 6.40D-05 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.07D-06 BMatP= 2.34D-06 IDIUse=3 WtCom= 4.97D-01 WtEn= 5.03D-01 Coeff-Com: -0.417D-01 0.648D+00 0.394D+00 Coeff-En: 0.000D+00 0.447D+00 0.553D+00 Coeff: -0.208D-01 0.547D+00 0.474D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.50D-05 MaxDP=1.96D-03 DE=-4.10D-07 OVMax= 5.64D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.19D-05 CP: 9.99D-01 1.01D+00 7.26D-01 E= -553.276806011620 Delta-E= -0.000002109077 Rises=F Damp=F DIIS: error= 5.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276806011620 IErMin= 4 ErrMin= 5.36D-05 ErrMax= 5.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-06 BMatP= 2.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.135D+00 0.341D+00 0.535D+00 Coeff: -0.106D-01 0.135D+00 0.341D+00 0.535D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=7.27D-06 MaxDP=1.04D-03 DE=-2.11D-06 OVMax= 2.12D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 2.27D-06 CP: 9.98D-01 1.02D+00 7.66D-01 5.37D-01 E= -553.276806805717 Delta-E= -0.000000794098 Rises=F Damp=F DIIS: error= 5.32D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276806805717 IErMin= 5 ErrMin= 5.32D-06 ErrMax= 5.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.98D-08 BMatP= 1.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-02 0.163D-01 0.138D+00 0.264D+00 0.583D+00 Coeff: -0.209D-02 0.163D-01 0.138D+00 0.264D+00 0.583D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.08D-06 MaxDP=1.24D-04 DE=-7.94D-07 OVMax= 2.42D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.23D-07 CP: 9.98D-01 1.02D+00 7.83D-01 5.76D-01 8.14D-01 E= -553.276806819945 Delta-E= -0.000000014228 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276806819945 IErMin= 6 ErrMin= 1.98D-06 ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-09 BMatP= 1.98D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-03-0.801D-02 0.331D-01 0.774D-01 0.302D+00 0.595D+00 Coeff: 0.111D-03-0.801D-02 0.331D-01 0.774D-01 0.302D+00 0.595D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.87D-07 MaxDP=2.76D-05 DE=-1.42D-08 OVMax= 8.65D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 9.98D-01 1.02D+00 7.92D-01 5.89D-01 8.16D-01 CP: 5.99D-01 E= -553.276806821382 Delta-E= -0.000000001437 Rises=F Damp=F DIIS: error= 6.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276806821382 IErMin= 7 ErrMin= 6.32D-07 ErrMax= 6.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 2.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.249D-03-0.630D-02 0.696D-02 0.214D-01 0.120D+00 0.340D+00 Coeff-Com: 0.518D+00 Coeff: 0.249D-03-0.630D-02 0.696D-02 0.214D-01 0.120D+00 0.340D+00 Coeff: 0.518D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=9.68D-08 MaxDP=3.72D-06 DE=-1.44D-09 OVMax= 3.20D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 6.39D-08 CP: 9.98D-01 1.02D+00 7.93D-01 5.88D-01 8.21D-01 CP: 6.45D-01 6.45D-01 E= -553.276806821591 Delta-E= -0.000000000209 Rises=F Damp=F DIIS: error= 1.14D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.276806821591 IErMin= 8 ErrMin= 1.14D-07 ErrMax= 1.14D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.07D-11 BMatP= 2.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.841D-04-0.159D-02-0.632D-03 0.209D-03 0.147D-01 0.707D-01 Coeff-Com: 0.200D+00 0.716D+00 Coeff: 0.841D-04-0.159D-02-0.632D-03 0.209D-03 0.147D-01 0.707D-01 Coeff: 0.200D+00 0.716D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.93D-08 MaxDP=1.93D-06 DE=-2.09D-10 OVMax= 9.94D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 2.33D-08 CP: 9.98D-01 1.02D+00 7.93D-01 5.88D-01 8.25D-01 CP: 6.53D-01 6.75D-01 9.11D-01 E= -553.276806821604 Delta-E= -0.000000000014 Rises=F Damp=F DIIS: error= 4.80D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.276806821604 IErMin= 9 ErrMin= 4.80D-08 ErrMax= 4.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.02D-12 BMatP= 1.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-04-0.618D-04-0.106D-02-0.222D-02-0.601D-02-0.162D-02 Coeff-Com: 0.456D-01 0.358D+00 0.608D+00 Coeff: 0.136D-04-0.618D-04-0.106D-02-0.222D-02-0.601D-02-0.162D-02 Coeff: 0.456D-01 0.358D+00 0.608D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.03D-08 MaxDP=9.26D-07 DE=-1.36D-11 OVMax= 3.68D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 6.89D-09 CP: 9.98D-01 1.02D+00 7.93D-01 5.88D-01 8.25D-01 CP: 6.55D-01 6.91D-01 9.65D-01 7.92D-01 E= -553.276806821606 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 2.98D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -553.276806821606 IErMin=10 ErrMin= 2.98D-08 ErrMax= 2.98D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.94D-13 BMatP= 2.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-05 0.212D-03-0.631D-03-0.155D-02-0.637D-02-0.119D-01 Coeff-Com: 0.182D-02 0.133D+00 0.381D+00 0.504D+00 Coeff: -0.397D-05 0.212D-03-0.631D-03-0.155D-02-0.637D-02-0.119D-01 Coeff: 0.182D-02 0.133D+00 0.381D+00 0.504D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.11D-09 MaxDP=4.08D-07 DE=-1.36D-12 OVMax= 1.49D-07 SCF Done: E(RB3LYP) = -553.276806822 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0036 KE= 5.512739530581D+02 PE=-2.525585721625D+03 EE= 8.003334226177D+02 Leave Link 502 at Mon Aug 12 19:48:03 2024, MaxMem= 262144000 cpu: 183.2 elap: 183.9 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 19:48:07 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 19:48:08 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 19:48:54 2024, MaxMem= 262144000 cpu: 45.3 elap: 45.5 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.70272901D+00-5.89797491D-01-7.82046672D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000019376 0.000036217 0.000043904 2 6 -0.000005181 -0.000102882 -0.000047838 3 8 0.000034631 0.000047863 -0.000019530 4 8 0.000009313 0.000046356 0.000017987 5 6 0.000007337 -0.000044496 -0.000024601 6 6 -0.000041931 0.000034894 -0.000011668 7 6 0.000028326 0.000015683 -0.000012176 8 6 0.000005871 0.000005521 0.000013123 9 8 0.000011622 -0.000037758 -0.000004520 10 7 0.000017473 0.000036439 0.000003185 11 1 -0.000007027 0.000018729 0.000018306 12 1 0.000008603 0.000000641 -0.000012079 13 1 -0.000007800 0.000004056 0.000008837 14 1 -0.000015891 -0.000005329 -0.000016690 15 1 0.000005538 -0.000009375 0.000010074 16 1 -0.000003134 -0.000008150 -0.000000507 17 1 -0.000012160 -0.000009185 0.000014785 18 1 0.000001699 -0.000005073 0.000009676 19 1 -0.000001658 -0.000005304 0.000002723 20 1 -0.000008893 -0.000004512 0.000014902 21 1 -0.000005221 -0.000008884 -0.000013539 22 1 -0.000002140 -0.000005449 0.000005645 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102882 RMS 0.000023552 Leave Link 716 at Mon Aug 12 19:48:54 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000059322 RMS 0.000014556 Search for a local minimum. Step number 23 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .14556D-04 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 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.01D-06 DEPred=-3.59D-07 R= 2.82D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 7.8826D-01 1.7188D-01 Trust test= 2.82D+00 RLast= 5.73D-02 DXMaxT set to 4.69D-01 ITU= 1 0 0 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 -1 1 ITU= 1 0 0 Eigenvalues --- 0.00003 0.00110 0.00159 0.00326 0.00551 Eigenvalues --- 0.01660 0.02005 0.02307 0.02358 0.02767 Eigenvalues --- 0.04271 0.05606 0.05861 0.05944 0.07323 Eigenvalues --- 0.07628 0.08341 0.09072 0.09876 0.10150 Eigenvalues --- 0.10351 0.11063 0.11805 0.12035 0.15014 Eigenvalues --- 0.15714 0.15857 0.15993 0.16047 0.16081 Eigenvalues --- 0.16203 0.16331 0.17049 0.17362 0.19627 Eigenvalues --- 0.21606 0.25546 0.28197 0.28543 0.28843 Eigenvalues --- 0.32713 0.33549 0.34220 0.34577 0.34786 Eigenvalues --- 0.34977 0.35075 0.35131 0.35247 0.35460 Eigenvalues --- 0.36008 0.37239 0.42336 0.43141 0.43493 Eigenvalues --- 0.44120 0.44737 0.46558 0.59848 0.99704 Eigenvalue 1 is 3.26D-05 Eigenvector: D32 D29 D34 D31 D33 1 -0.37233 -0.36851 -0.34648 -0.34266 -0.31541 D30 D18 D19 D14 D15 1 -0.31159 -0.21547 -0.21152 -0.20807 -0.20412 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 23 22 21 20 19 18 17 16 15 14 RFO step: Lambda=-2.55766008D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.01D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3202668389D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 9.70D-05 Info= 0 Equed=N FErr= 8.77D-15 BErr= 3.41D-17 RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.59708 -1.59708 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01901127 RMS(Int)= 0.00024388 Iteration 2 RMS(Cart)= 0.00025915 RMS(Int)= 0.00000402 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000402 ITry= 1 IFail=0 DXMaxC= 7.60D-02 DCOld= 1.00D+10 DXMaxT= 4.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68550 -0.00002 -0.00012 0.00019 0.00006 2.68557 R2 2.68025 0.00001 -0.00055 -0.00016 -0.00071 2.67954 R3 2.67713 0.00000 0.00044 -0.00024 0.00020 2.67733 R4 2.06757 0.00001 -0.00001 -0.00000 -0.00001 2.06756 R5 2.05870 -0.00000 -0.00006 0.00002 -0.00004 2.05865 R6 2.74480 -0.00001 -0.00017 -0.00008 -0.00025 2.74455 R7 2.73392 0.00004 -0.00006 0.00060 0.00053 2.73445 R8 2.91789 0.00000 -0.00015 -0.00004 -0.00019 2.91770 R9 2.86795 -0.00001 0.00056 -0.00018 0.00038 2.86832 R10 2.81397 -0.00001 -0.00046 0.00007 -0.00038 2.81358 R11 2.31138 0.00002 -0.00015 0.00018 0.00002 2.31140 R12 2.06918 0.00000 -0.00055 0.00009 -0.00045 2.06873 R13 2.05573 0.00001 -0.00005 -0.00003 -0.00008 2.05565 R14 2.06574 0.00000 0.00044 0.00005 0.00049 2.06623 R15 2.06091 0.00000 -0.00003 0.00004 0.00001 2.06092 R16 2.06072 0.00001 -0.00004 0.00004 0.00000 2.06072 R17 2.06413 0.00000 -0.00013 0.00005 -0.00008 2.06405 R18 3.05742 -0.00000 0.00268 -0.00113 0.00155 3.05897 R19 1.93446 -0.00001 0.00031 -0.00015 0.00016 1.93462 R20 2.01677 0.00001 -0.00073 0.00035 -0.00038 2.01639 R21 1.92981 -0.00001 -0.00004 0.00003 -0.00002 1.92979 R22 1.92943 -0.00000 -0.00000 -0.00001 -0.00001 1.92942 A1 1.86301 -0.00003 0.00038 -0.00040 -0.00002 1.86299 A2 1.82339 0.00006 -0.00028 0.00047 0.00019 1.82358 A3 1.93002 -0.00000 0.00013 -0.00010 0.00003 1.93005 A4 1.92387 -0.00001 0.00019 -0.00018 0.00000 1.92388 A5 1.93646 0.00001 -0.00043 0.00038 -0.00005 1.93641 A6 1.87519 -0.00004 0.00006 -0.00031 -0.00025 1.87494 A7 1.96872 -0.00001 0.00029 -0.00021 0.00008 1.96880 A8 1.74103 -0.00005 0.00028 -0.00056 -0.00028 1.74075 A9 1.78510 0.00003 -0.00023 0.00006 -0.00017 1.78493 A10 1.82416 -0.00001 0.00006 -0.00009 -0.00003 1.82414 A11 1.92863 -0.00000 0.00242 -0.00009 0.00233 1.93096 A12 1.93590 0.00001 -0.00023 0.00004 -0.00019 1.93571 A13 1.85384 0.00002 -0.00069 0.00023 -0.00046 1.85337 A14 1.95535 -0.00001 0.00015 -0.00028 -0.00013 1.95522 A15 1.95982 -0.00001 -0.00156 0.00018 -0.00138 1.95844 A16 2.04736 0.00001 0.00069 -0.00003 0.00066 2.04802 A17 2.09260 0.00000 -0.00144 0.00031 -0.00113 2.09147 A18 2.14294 -0.00001 0.00077 -0.00029 0.00048 2.14342 A19 1.91431 0.00000 0.00271 0.00001 0.00271 1.91702 A20 1.92385 0.00002 0.00032 0.00009 0.00041 1.92426 A21 1.91136 -0.00000 -0.00286 -0.00003 -0.00289 1.90847 A22 1.91707 -0.00001 0.00266 -0.00002 0.00264 1.91971 A23 1.85607 0.00000 -0.00135 -0.00038 -0.00173 1.85435 A24 1.93999 -0.00001 -0.00147 0.00031 -0.00117 1.93882 A25 1.89307 -0.00001 0.00005 -0.00015 -0.00010 1.89297 A26 1.92200 0.00003 -0.00025 0.00033 0.00007 1.92207 A27 1.93682 -0.00002 0.00023 -0.00021 0.00002 1.93685 A28 1.89577 -0.00001 -0.00014 0.00001 -0.00013 1.89564 A29 1.90998 0.00001 0.00016 0.00009 0.00024 1.91022 A30 1.90569 -0.00000 -0.00005 -0.00006 -0.00012 1.90558 A31 2.27687 -0.00003 0.00056 -0.00059 -0.00003 2.27684 A32 1.85005 0.00000 -0.00132 0.00053 -0.00078 1.84926 A33 1.91375 0.00001 0.00032 -0.00011 0.00020 1.91395 A34 1.92649 0.00001 0.00016 0.00002 0.00019 1.92668 A35 1.92457 0.00000 0.00035 -0.00028 0.00006 1.92463 A36 1.93982 -0.00001 0.00018 0.00002 0.00019 1.94001 A37 1.90854 -0.00001 0.00029 -0.00016 0.00012 1.90867 A38 3.09122 -0.00001 -0.00697 0.00149 -0.00548 3.08574 A39 3.14313 0.00001 -0.00173 0.00026 -0.00148 3.14165 D1 0.42249 0.00002 -0.00103 0.00043 -0.00059 0.42190 D2 -1.66199 -0.00002 -0.00042 -0.00024 -0.00066 -1.66265 D3 2.43226 0.00000 -0.00102 0.00023 -0.00079 2.43147 D4 0.08793 -0.00001 0.00090 -0.00002 0.00088 0.08881 D5 2.07550 0.00001 0.00123 0.00015 0.00138 2.07688 D6 -2.02252 -0.00000 0.00081 0.00034 0.00115 -2.02137 D7 -0.75049 -0.00001 0.00062 -0.00057 0.00005 -0.75044 D8 1.32964 0.00002 0.00039 -0.00022 0.00017 1.32982 D9 -2.79412 -0.00001 0.00052 -0.00045 0.00007 -2.79405 D10 0.79797 -0.00001 -0.00001 0.00036 0.00035 0.79832 D11 -0.54949 -0.00001 -0.00056 -0.00036 -0.00092 -0.55040 D12 -2.58940 -0.00001 -0.00303 -0.00031 -0.00334 -2.59273 D13 1.54800 -0.00001 -0.00072 -0.00052 -0.00124 1.54676 D14 0.83731 -0.00000 -0.02099 0.00080 -0.02020 0.81711 D15 -2.32935 0.00000 -0.02061 0.00084 -0.01978 -2.34913 D16 2.80598 -0.00000 -0.02014 0.00077 -0.01937 2.78661 D17 -0.36068 -0.00000 -0.01976 0.00081 -0.01895 -0.37963 D18 -1.33424 -0.00000 -0.02137 0.00069 -0.02068 -1.35492 D19 1.78229 -0.00000 -0.02099 0.00073 -0.02026 1.76203 D20 1.12255 -0.00000 -0.00230 0.00084 -0.00146 1.12109 D21 -0.94986 -0.00001 -0.00202 0.00073 -0.00129 -0.95114 D22 -3.06202 -0.00001 -0.00193 0.00072 -0.00121 -3.06323 D23 -0.90851 0.00001 -0.00232 0.00110 -0.00122 -0.90974 D24 -2.98092 0.00000 -0.00204 0.00099 -0.00105 -2.98197 D25 1.19010 0.00001 -0.00195 0.00098 -0.00097 1.18913 D26 -2.99312 -0.00001 -0.00045 0.00088 0.00042 -2.99270 D27 1.21765 -0.00001 -0.00017 0.00077 0.00060 1.21825 D28 -0.89451 -0.00001 -0.00008 0.00076 0.00068 -0.89384 D29 1.06101 0.00000 -0.03198 -0.00163 -0.03361 1.02740 D30 -3.10925 0.00000 -0.02673 -0.00158 -0.02831 -3.13756 D31 -0.96968 -0.00000 -0.03026 -0.00116 -0.03142 -1.00110 D32 -2.05473 0.00000 -0.03234 -0.00168 -0.03402 -2.08875 D33 0.05819 0.00000 -0.02708 -0.00163 -0.02871 0.02948 D34 2.19776 -0.00000 -0.03062 -0.00121 -0.03183 2.16593 D35 0.12185 0.00001 0.01094 -0.00047 0.01047 0.13232 D36 -3.04624 0.00001 0.01133 -0.00042 0.01091 -3.03533 D37 -0.05497 0.00000 0.00441 -0.00097 0.00342 -0.05155 D38 2.00051 0.00001 0.00204 -0.00049 0.00155 2.00207 D39 -2.14483 0.00000 0.00514 -0.00139 0.00377 -2.14106 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.076040 0.001800 NO RMS Displacement 0.019014 0.001200 NO Predicted change in Energy=-2.307998D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 19:50:38 2024, MaxMem= 262144000 cpu: 102.8 elap: 103.2 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.117074 1.171508 0.626457 2 6 0 -0.056473 2.036387 1.009536 3 8 0 0.868612 1.958219 -0.060688 4 8 0 0.847113 0.525855 -0.299849 5 6 0 -0.569825 0.232782 -0.284529 6 6 0 -0.706510 -1.203187 0.266099 7 6 0 -2.029496 -1.599167 0.822592 8 6 0 -1.196956 0.382482 -1.658636 9 8 0 0.244716 -1.969970 0.208738 10 7 0 2.785149 -1.476167 -0.505616 11 1 0 0.398019 1.696755 1.945030 12 1 0 -0.409634 3.065662 1.060982 13 1 0 -0.935488 1.365353 -2.052322 14 1 0 -2.282836 0.314689 -1.584923 15 1 0 -0.834567 -0.390386 -2.340071 16 1 0 -2.801992 -1.495336 0.053900 17 1 0 -1.995710 -2.626179 1.179547 18 1 0 -2.304380 -0.911861 1.627311 19 1 0 2.782560 -0.488963 -0.776733 20 1 0 1.780697 -1.707115 -0.229421 21 1 0 3.411058 -1.612420 0.289701 22 1 0 3.096175 -2.058216 -1.284672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.421140 0.000000 3 O 2.243665 1.416782 0.000000 4 O 2.265600 2.193778 1.452352 0.000000 5 C 1.417951 2.278404 2.257507 1.447011 0.000000 6 C 2.436718 3.386751 3.547152 2.392411 1.543982 7 C 2.923631 4.140654 4.672709 3.748396 2.590829 8 C 2.418800 3.339947 3.050075 2.458674 1.517852 9 O 3.449325 4.096692 3.986541 2.617382 2.399772 10 N 4.849652 4.765347 3.958040 2.793996 3.771636 11 H 2.076061 1.094104 2.076711 2.571415 2.837406 12 H 2.068116 1.089393 2.029405 3.143547 3.140266 13 H 2.691916 3.255446 2.751885 2.636965 2.131084 14 H 2.642601 3.827813 3.867312 3.390072 2.152240 15 H 3.364463 4.208862 3.689492 2.798223 2.164181 16 H 3.206061 4.574296 5.041181 4.186445 2.843149 17 H 3.937046 5.052629 5.546100 4.495062 3.514303 18 H 2.598428 3.758576 4.599411 3.963948 2.823831 19 H 4.464668 4.198602 3.188200 2.236790 3.464342 20 H 4.173257 4.350174 3.780879 2.421301 3.048145 21 H 5.326128 5.084852 4.397302 3.390221 4.425148 22 H 5.642251 5.654056 4.753096 3.564489 4.437174 6 7 8 9 10 6 C 0.000000 7 C 1.488884 0.000000 8 C 2.541553 3.282765 0.000000 9 O 1.223143 2.384607 3.331597 0.000000 10 N 3.586328 4.996006 4.543258 2.684762 0.000000 11 H 3.528237 4.244502 4.154235 4.059937 4.665993 12 H 4.352360 4.943825 3.900724 5.148988 5.769668 13 H 3.467694 4.272044 1.090591 4.198768 4.930484 14 H 2.866188 3.085960 1.090488 3.850377 5.482384 15 H 2.732978 3.590465 1.092248 3.186905 4.200772 16 H 2.126364 1.094723 3.005848 3.087342 5.615120 17 H 2.126342 1.087802 4.212521 2.528357 5.197973 18 H 2.119187 1.093400 3.701238 3.103197 5.547173 19 H 3.710961 5.190980 4.168180 3.099224 1.023759 20 H 2.585669 3.954232 3.908387 1.618738 1.067027 21 H 4.137922 5.466605 5.386042 3.187494 1.021203 22 H 4.194804 5.560916 4.952558 3.220075 1.021003 11 12 13 14 15 11 H 0.000000 12 H 1.818722 0.000000 13 H 4.226925 3.586117 0.000000 14 H 4.643023 4.251770 1.771356 0.000000 15 H 4.923161 4.867442 1.782022 1.779006 0.000000 16 H 4.899581 5.247885 4.012923 2.496288 3.289798 17 H 5.000366 5.909885 5.244175 4.046411 4.328364 18 H 3.769454 4.442013 4.538642 3.438508 4.262911 19 H 4.227457 5.118853 4.346205 5.192039 3.941745 20 H 4.269235 5.407595 4.487838 4.736811 3.609463 21 H 4.771703 6.089089 5.765818 6.296696 5.141439 22 H 5.640109 6.636785 5.344569 5.886814 4.398438 16 17 18 19 20 16 H 0.000000 17 H 1.787730 0.000000 18 H 1.750339 1.798514 0.000000 19 H 5.734977 5.588076 5.642272 0.000000 20 H 4.596320 4.134141 4.557163 1.669484 0.000000 21 H 6.218625 5.572493 5.911532 1.671659 1.713631 22 H 6.074289 5.685267 6.241776 1.678961 1.722588 21 22 21 H 0.000000 22 H 1.666294 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.92D-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 8 0 -1.704525 -0.016181 -0.405732 2 6 0 -1.635878 -1.335956 -0.928341 3 8 0 -0.789628 -2.029809 -0.028508 4 8 0 0.242645 -1.025998 0.161493 5 6 0 -0.533342 0.177456 0.369781 6 6 0 0.310783 1.337981 -0.199882 7 6 0 -0.403336 2.598277 -0.544066 8 6 0 -0.880551 0.384801 1.832767 9 8 0 1.520148 1.205722 -0.326462 10 7 0 3.030292 -0.993339 -0.023906 11 1 0 -1.212214 -1.328691 -1.937063 12 1 0 -2.616000 -1.809555 -0.885443 13 1 0 -1.339687 -0.529030 2.211574 14 1 0 -1.594896 1.202159 1.936697 15 1 0 0.013011 0.612516 2.418171 16 1 0 -0.903787 2.996255 0.344517 17 1 0 0.296656 3.332481 -0.936836 18 1 0 -1.193072 2.380926 -1.268359 19 1 0 2.368016 -1.713396 0.277740 20 1 0 2.459346 -0.099241 -0.138600 21 1 0 3.448435 -1.263008 -0.915697 22 1 0 3.766970 -0.873276 0.672756 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3821170 1.2292668 0.8308539 Leave Link 202 at Mon Aug 12 19:50:38 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.7304949970 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307193905 Hartrees. Nuclear repulsion after empirical dispersion term = 620.6997756066 Hartrees. Leave Link 301 at Mon Aug 12 19:50:39 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.35D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 19:50:51 2024, MaxMem= 262144000 cpu: 11.8 elap: 11.8 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 19:50:53 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999974 -0.001824 -0.002692 0.006388 Ang= -0.82 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= -553.346007859132 Leave Link 401 at Mon Aug 12 19:51:10 2024, MaxMem= 262144000 cpu: 17.5 elap: 17.5 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.276159723458 DIIS: error= 7.81D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.276159723458 IErMin= 1 ErrMin= 7.81D-04 ErrMax= 7.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.09D-04 BMatP= 4.09D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.81D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.37D-04 MaxDP=2.83D-02 OVMax= 5.79D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 3.34D-04 CP: 9.97D-01 E= -553.276799813872 Delta-E= -0.000640090414 Rises=F Damp=F DIIS: error= 9.75D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276799813872 IErMin= 2 ErrMin= 9.75D-05 ErrMax= 9.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.50D-06 BMatP= 4.09D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-01 0.106D+01 Coeff: -0.567D-01 0.106D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.58D-05 MaxDP=2.02D-03 DE=-6.40D-04 OVMax= 9.88D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.50D-05 CP: 9.97D-01 1.02D+00 E= -553.276801537424 Delta-E= -0.000001723552 Rises=F Damp=F DIIS: error= 1.38D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -553.276801537424 IErMin= 2 ErrMin= 9.75D-05 ErrMax= 1.38D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.82D-06 BMatP= 5.50D-06 IDIUse=3 WtCom= 4.60D-01 WtEn= 5.40D-01 Coeff-Com: -0.415D-01 0.641D+00 0.401D+00 Coeff-En: 0.000D+00 0.396D+00 0.604D+00 Coeff: -0.191D-01 0.508D+00 0.511D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.27D-05 MaxDP=2.84D-03 DE=-1.72D-06 OVMax= 9.18D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.85D-05 CP: 9.98D-01 1.01D+00 7.43D-01 E= -553.276805317531 Delta-E= -0.000003780107 Rises=F Damp=F DIIS: error= 8.76D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276805317531 IErMin= 4 ErrMin= 8.76D-05 ErrMax= 8.76D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-06 BMatP= 5.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-01 0.134D+00 0.377D+00 0.499D+00 Coeff: -0.106D-01 0.134D+00 0.377D+00 0.499D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.20D-05 MaxDP=1.67D-03 DE=-3.78D-06 OVMax= 3.92D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 3.64D-06 CP: 9.97D-01 1.02D+00 7.82D-01 5.01D-01 E= -553.276807826888 Delta-E= -0.000002509357 Rises=F Damp=F DIIS: error= 7.90D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276807826888 IErMin= 5 ErrMin= 7.90D-06 ErrMax= 7.90D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.11D-08 BMatP= 3.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.209D-02 0.161D-01 0.158D+00 0.252D+00 0.576D+00 Coeff: -0.209D-02 0.161D-01 0.158D+00 0.252D+00 0.576D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.75D-06 MaxDP=1.94D-04 DE=-2.51D-06 OVMax= 3.93D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 8.60D-07 CP: 9.97D-01 1.02D+00 8.01D-01 5.37D-01 8.04D-01 E= -553.276807862786 Delta-E= -0.000000035898 Rises=F Damp=F DIIS: error= 3.03D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276807862786 IErMin= 6 ErrMin= 3.03D-06 ErrMax= 3.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.00D-09 BMatP= 5.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.986D-04-0.799D-02 0.410D-01 0.781D-01 0.308D+00 0.581D+00 Coeff: 0.986D-04-0.799D-02 0.410D-01 0.781D-01 0.308D+00 0.581D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.40D-07 MaxDP=4.51D-05 DE=-3.59D-08 OVMax= 1.42D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 2.90D-07 CP: 9.97D-01 1.02D+00 8.10D-01 5.51D-01 8.05D-01 CP: 5.82D-01 E= -553.276807866756 Delta-E= -0.000000003970 Rises=F Damp=F DIIS: error= 9.97D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276807866756 IErMin= 7 ErrMin= 9.97D-07 ErrMax= 9.97D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.82D-10 BMatP= 6.00D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.250D-03-0.631D-02 0.885D-02 0.213D-01 0.120D+00 0.327D+00 Coeff-Com: 0.529D+00 Coeff: 0.250D-03-0.631D-02 0.885D-02 0.213D-01 0.120D+00 0.327D+00 Coeff: 0.529D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.52D-07 MaxDP=5.02D-06 DE=-3.97D-09 OVMax= 4.83D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 1.01D-07 CP: 9.97D-01 1.02D+00 8.11D-01 5.50D-01 8.11D-01 CP: 6.26D-01 6.54D-01 E= -553.276807867275 Delta-E= -0.000000000519 Rises=F Damp=F DIIS: error= 1.82D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.276807867275 IErMin= 8 ErrMin= 1.82D-07 ErrMax= 1.82D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-11 BMatP= 6.82D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.848D-04-0.161D-02-0.487D-03 0.471D-03 0.149D-01 0.692D-01 Coeff-Com: 0.200D+00 0.718D+00 Coeff: 0.848D-04-0.161D-02-0.487D-03 0.471D-03 0.149D-01 0.692D-01 Coeff: 0.200D+00 0.718D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.54D-08 MaxDP=3.04D-06 DE=-5.19D-10 OVMax= 1.51D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 3.59D-08 CP: 9.97D-01 1.02D+00 8.11D-01 5.50D-01 8.15D-01 CP: 6.35D-01 6.80D-01 9.20D-01 E= -553.276807867297 Delta-E= -0.000000000022 Rises=F Damp=F DIIS: error= 7.80D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.276807867297 IErMin= 9 ErrMin= 7.80D-08 ErrMax= 7.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-12 BMatP= 2.49D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.148D-04-0.927D-04-0.119D-02-0.203D-02-0.545D-02-0.620D-04 Coeff-Com: 0.454D-01 0.359D+00 0.604D+00 Coeff: 0.148D-04-0.927D-04-0.119D-02-0.203D-02-0.545D-02-0.620D-04 Coeff: 0.454D-01 0.359D+00 0.604D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.60D-08 MaxDP=1.26D-06 DE=-2.23D-11 OVMax= 5.14D-07 Cycle 10 Pass 1 IDiag 1: RMSU= 1.05D-08 CP: 9.97D-01 1.02D+00 8.11D-01 5.50D-01 8.15D-01 CP: 6.36D-01 6.97D-01 9.74D-01 7.93D-01 E= -553.276807867297 Delta-E= 0.000000000000 Rises=F Damp=F DIIS: error= 6.23D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -553.276807867297 IErMin=10 ErrMin= 6.23D-08 ErrMax= 6.23D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-12 BMatP= 4.93D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.363D-05 0.207D-03-0.768D-03-0.153D-02-0.638D-02-0.113D-01 Coeff-Com: 0.139D-02 0.140D+00 0.399D+00 0.479D+00 Coeff: -0.363D-05 0.207D-03-0.768D-03-0.153D-02-0.638D-02-0.113D-01 Coeff: 0.139D-02 0.140D+00 0.399D+00 0.479D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.78D-09 MaxDP=8.04D-07 DE= 4.55D-13 OVMax= 2.51D-07 SCF Done: E(RB3LYP) = -553.276807867 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0036 KE= 5.512740013912D+02 PE=-2.525580511693D+03 EE= 8.003299268275D+02 Leave Link 502 at Mon Aug 12 19:54:15 2024, MaxMem= 262144000 cpu: 183.6 elap: 184.5 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 19:54:19 2024, MaxMem= 262144000 cpu: 4.0 elap: 4.0 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 19:54:20 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 19:55:05 2024, MaxMem= 262144000 cpu: 45.2 elap: 45.4 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.69247367D+00-6.24072706D-01-8.90621541D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000003366 0.000019593 0.000043513 2 6 0.000010139 -0.000007856 -0.000024652 3 8 -0.000046478 0.000006399 0.000031893 4 8 0.000074320 -0.000045211 -0.000019694 5 6 -0.000030889 -0.000050212 -0.000064640 6 6 0.000000044 0.000119007 -0.000023400 7 6 0.000011325 0.000036378 -0.000044014 8 6 0.000012702 -0.000002015 0.000020381 9 8 0.000032775 -0.000075223 0.000012373 10 7 0.000013736 0.000061556 0.000013365 11 1 -0.000002479 0.000011168 0.000002467 12 1 0.000001976 0.000010246 0.000009831 13 1 -0.000007481 0.000006835 0.000009334 14 1 -0.000018419 -0.000013726 -0.000018561 15 1 0.000003260 -0.000010498 0.000000278 16 1 -0.000005960 -0.000014016 -0.000007390 17 1 -0.000010415 -0.000007013 0.000031090 18 1 0.000001337 -0.000015287 0.000031889 19 1 0.000004724 -0.000010937 -0.000005121 20 1 -0.000045574 -0.000009465 0.000003967 21 1 0.000003000 -0.000009846 -0.000006818 22 1 -0.000005009 0.000000123 0.000003911 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119007 RMS 0.000029732 Leave Link 716 at Mon Aug 12 19:55:06 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000135721 RMS 0.000021003 Search for a local minimum. Step number 24 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .21003D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 14 15 16 17 18 19 20 21 22 23 24 DE= -1.05D-06 DEPred=-2.31D-07 R= 4.53D+00 TightC=F SS= 1.41D+00 RLast= 9.30D-02 DXNew= 7.8826D-01 2.7893D-01 Trust test= 4.53D+00 RLast= 9.30D-02 DXMaxT set to 4.69D-01 ITU= 1 1 0 0 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 -1 ITU= 1 1 0 0 Eigenvalues --- 0.00007 0.00105 0.00145 0.00298 0.00545 Eigenvalues --- 0.01614 0.01874 0.02306 0.02325 0.02753 Eigenvalues --- 0.04263 0.05607 0.05864 0.05944 0.07306 Eigenvalues --- 0.07605 0.08267 0.09083 0.09836 0.10150 Eigenvalues --- 0.10319 0.11193 0.11790 0.12035 0.15177 Eigenvalues --- 0.15644 0.15830 0.15977 0.16032 0.16082 Eigenvalues --- 0.16202 0.16312 0.17028 0.17300 0.19624 Eigenvalues --- 0.22220 0.25681 0.27951 0.28765 0.29395 Eigenvalues --- 0.32455 0.33369 0.33975 0.34585 0.34778 Eigenvalues --- 0.34969 0.35072 0.35127 0.35241 0.35428 Eigenvalues --- 0.36112 0.37823 0.42341 0.43092 0.43556 Eigenvalues --- 0.44109 0.44685 0.46599 0.62348 1.00282 Eigenvalue 1 is 7.22D-05 Eigenvector: D32 D29 D34 D31 D33 1 -0.36569 -0.36175 -0.34310 -0.33916 -0.30860 D30 D18 D19 D14 D15 1 -0.30466 -0.22308 -0.21902 -0.21659 -0.21253 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 24 23 22 21 20 19 18 17 16 15 RFO step: Lambda=-3.20932409D-07. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -1.05D-06 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.2993293040D-02 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.04D-09 Info= 0 Equed=N FErr= 1.69D-08 BErr= 8.01D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.15D-09 Info= 0 Equed=N FErr= 5.01D-09 BErr= 4.67D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 4.12D-09 Info= 0 Equed=N FErr= 9.26D-10 BErr= 7.68D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.25D-08 Info= 0 Equed=N FErr= 1.21D-10 BErr= 7.39D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 2.64D-08 Info= 0 Equed=N FErr= 8.36D-11 BErr= 9.03D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.49D-07 Info= 0 Equed=N FErr= 8.42D-12 BErr= 8.81D-17 RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.28564 1.72800 -1.47275 0.50544 -0.04633 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00586370 RMS(Int)= 0.00002525 Iteration 2 RMS(Cart)= 0.00002656 RMS(Int)= 0.00000100 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000100 ITry= 1 IFail=0 DXMaxC= 2.41D-02 DCOld= 1.00D+10 DXMaxT= 4.69D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68557 -0.00001 -0.00015 0.00002 -0.00013 2.68544 R2 2.67954 0.00004 0.00034 -0.00008 0.00026 2.67980 R3 2.67733 -0.00002 0.00005 -0.00012 -0.00007 2.67726 R4 2.06756 -0.00000 0.00001 0.00003 0.00003 2.06759 R5 2.05865 0.00001 0.00001 -0.00001 0.00001 2.05866 R6 2.74455 0.00003 0.00013 -0.00006 0.00007 2.74462 R7 2.73445 0.00004 -0.00043 0.00031 -0.00012 2.73433 R8 2.91770 -0.00007 0.00007 -0.00004 0.00002 2.91773 R9 2.86832 -0.00001 -0.00002 -0.00012 -0.00015 2.86818 R10 2.81358 0.00001 0.00009 -0.00001 0.00008 2.81366 R11 2.31140 0.00003 -0.00008 0.00005 -0.00002 2.31138 R12 2.06873 0.00001 0.00010 0.00002 0.00013 2.06885 R13 2.05565 0.00002 0.00005 0.00000 0.00005 2.05570 R14 2.06623 0.00001 -0.00017 0.00001 -0.00016 2.06606 R15 2.06092 0.00000 -0.00002 0.00001 -0.00001 2.06091 R16 2.06072 0.00002 -0.00001 0.00002 0.00001 2.06074 R17 2.06405 0.00001 0.00001 -0.00000 0.00000 2.06405 R18 3.05897 -0.00003 0.00011 -0.00031 -0.00020 3.05877 R19 1.93462 -0.00001 0.00001 -0.00004 -0.00003 1.93460 R20 2.01639 0.00002 -0.00005 0.00012 0.00007 2.01646 R21 1.92979 -0.00000 -0.00001 0.00000 -0.00001 1.92978 R22 1.92942 -0.00000 0.00000 0.00000 0.00001 1.92942 A1 1.86299 0.00000 0.00026 -0.00029 -0.00004 1.86295 A2 1.82358 -0.00001 -0.00036 0.00038 0.00002 1.82360 A3 1.93005 0.00001 0.00009 -0.00003 0.00005 1.93011 A4 1.92388 0.00000 0.00011 -0.00015 -0.00004 1.92384 A5 1.93641 0.00000 -0.00016 0.00017 0.00001 1.93642 A6 1.87494 0.00001 0.00025 -0.00022 0.00004 1.87497 A7 1.96880 -0.00001 0.00005 -0.00012 -0.00007 1.96873 A8 1.74075 0.00003 0.00045 -0.00044 0.00000 1.74076 A9 1.78493 -0.00004 0.00000 0.00015 0.00016 1.78509 A10 1.82414 -0.00000 0.00005 -0.00005 0.00000 1.82414 A11 1.93096 -0.00002 -0.00064 -0.00006 -0.00070 1.93026 A12 1.93571 0.00001 0.00007 -0.00007 0.00000 1.93571 A13 1.85337 -0.00001 0.00002 0.00020 0.00023 1.85360 A14 1.95522 0.00000 0.00016 -0.00010 0.00006 1.95528 A15 1.95844 0.00001 0.00031 0.00007 0.00038 1.95882 A16 2.04802 0.00001 -0.00020 -0.00003 -0.00023 2.04778 A17 2.09147 -0.00002 0.00022 0.00014 0.00036 2.09183 A18 2.14342 0.00001 -0.00003 -0.00010 -0.00013 2.14329 A19 1.91702 0.00001 -0.00082 -0.00002 -0.00084 1.91618 A20 1.92426 0.00002 -0.00015 0.00006 -0.00009 1.92417 A21 1.90847 0.00001 0.00093 0.00001 0.00094 1.90941 A22 1.91971 -0.00001 -0.00085 -0.00003 -0.00088 1.91884 A23 1.85435 0.00001 0.00074 -0.00008 0.00066 1.85501 A24 1.93882 -0.00003 0.00017 0.00005 0.00022 1.93903 A25 1.89297 -0.00001 0.00008 -0.00004 0.00004 1.89300 A26 1.92207 0.00003 -0.00013 0.00018 0.00005 1.92213 A27 1.93685 -0.00001 0.00007 -0.00017 -0.00010 1.93674 A28 1.89564 -0.00001 0.00002 -0.00000 0.00002 1.89566 A29 1.91022 0.00001 -0.00010 0.00008 -0.00002 1.91020 A30 1.90558 -0.00001 0.00005 -0.00003 0.00001 1.90559 A31 2.27684 -0.00014 0.00026 -0.00035 -0.00010 2.27674 A32 1.84926 0.00002 -0.00002 0.00016 0.00014 1.84940 A33 1.91395 0.00001 0.00004 0.00000 0.00004 1.91399 A34 1.92668 -0.00000 -0.00007 0.00000 -0.00006 1.92662 A35 1.92463 0.00000 0.00013 -0.00007 0.00006 1.92470 A36 1.94001 -0.00002 -0.00010 -0.00004 -0.00014 1.93987 A37 1.90867 -0.00001 0.00001 -0.00005 -0.00004 1.90863 A38 3.08574 -0.00004 0.00094 0.00054 0.00147 3.08721 A39 3.14165 0.00000 0.00039 0.00009 0.00048 3.14214 D1 0.42190 -0.00001 0.00009 0.00042 0.00052 0.42241 D2 -1.66265 -0.00001 0.00045 0.00002 0.00047 -1.66218 D3 2.43147 -0.00000 0.00024 0.00031 0.00055 2.43202 D4 0.08881 0.00001 -0.00044 -0.00022 -0.00066 0.08815 D5 2.07688 -0.00001 -0.00067 -0.00004 -0.00071 2.07617 D6 -2.02137 0.00000 -0.00070 -0.00004 -0.00073 -2.02210 D7 -0.75044 -0.00001 0.00022 -0.00035 -0.00013 -0.75057 D8 1.32982 -0.00000 0.00003 -0.00008 -0.00005 1.32976 D9 -2.79405 -0.00001 0.00016 -0.00027 -0.00011 -2.79417 D10 0.79832 0.00001 -0.00034 0.00009 -0.00026 0.79807 D11 -0.55040 0.00000 0.00063 -0.00005 0.00058 -0.54982 D12 -2.59273 0.00003 0.00132 -0.00005 0.00127 -2.59146 D13 1.54676 0.00002 0.00083 -0.00022 0.00062 1.54738 D14 0.81711 0.00001 0.00565 0.00027 0.00592 0.82303 D15 -2.34913 0.00002 0.00547 0.00034 0.00581 -2.34332 D16 2.78661 -0.00000 0.00541 0.00029 0.00571 2.79232 D17 -0.37963 0.00000 0.00524 0.00037 0.00560 -0.37403 D18 -1.35492 -0.00000 0.00581 0.00035 0.00616 -1.34875 D19 1.76203 0.00000 0.00563 0.00042 0.00606 1.76809 D20 1.12109 0.00000 -0.00029 -0.00035 -0.00064 1.12045 D21 -0.95114 -0.00000 -0.00029 -0.00042 -0.00072 -0.95186 D22 -3.06323 0.00000 -0.00031 -0.00039 -0.00070 -3.06393 D23 -0.90974 -0.00001 -0.00050 -0.00018 -0.00068 -0.91042 D24 -2.98197 -0.00001 -0.00050 -0.00026 -0.00076 -2.98273 D25 1.18913 -0.00001 -0.00052 -0.00022 -0.00074 1.18838 D26 -2.99270 -0.00001 -0.00085 -0.00043 -0.00128 -2.99398 D27 1.21825 -0.00001 -0.00085 -0.00050 -0.00135 1.21690 D28 -0.89384 -0.00001 -0.00087 -0.00047 -0.00134 -0.89517 D29 1.02740 0.00001 0.01140 -0.00022 0.01118 1.03858 D30 -3.13756 0.00001 0.00971 -0.00024 0.00948 -3.12808 D31 -1.00110 -0.00001 0.01044 -0.00013 0.01031 -0.99078 D32 -2.08875 0.00000 0.01158 -0.00030 0.01128 -2.07748 D33 0.02948 0.00001 0.00989 -0.00031 0.00958 0.03906 D34 2.16593 -0.00001 0.01062 -0.00020 0.01041 2.17635 D35 0.13232 0.00001 -0.00279 -0.00000 -0.00279 0.12953 D36 -3.03533 0.00002 -0.00298 0.00007 -0.00290 -3.03823 D37 -0.05155 -0.00000 0.00003 -0.00002 0.00000 -0.05155 D38 2.00207 0.00001 0.00043 0.00021 0.00063 2.00270 D39 -2.14106 0.00000 0.00016 -0.00011 0.00005 -2.14101 Item Value Threshold Converged? Maximum Force 0.000136 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.024130 0.001800 NO RMS Displacement 0.005864 0.001200 NO Predicted change in Energy=-1.516725D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 19:56:45 2024, MaxMem= 262144000 cpu: 98.3 elap: 98.6 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.114314 1.171476 0.628500 2 6 0 -0.051928 2.034952 1.009541 3 8 0 0.869866 1.957523 -0.063521 4 8 0 0.846666 0.525446 -0.304457 5 6 0 -0.570297 0.233057 -0.284950 6 6 0 -0.706379 -1.202863 0.265990 7 6 0 -2.030334 -1.600083 0.819392 8 6 0 -1.201656 0.383977 -1.656899 9 8 0 0.245735 -1.968725 0.211369 10 7 0 2.786136 -1.475234 -0.503251 11 1 0 0.405111 1.693758 1.943244 12 1 0 -0.404161 3.064423 1.063464 13 1 0 -0.941568 1.367249 -2.050479 14 1 0 -2.287300 0.315884 -1.579966 15 1 0 -0.841150 -0.388190 -2.340128 16 1 0 -2.798534 -1.508105 0.044813 17 1 0 -1.993478 -2.623731 1.185670 18 1 0 -2.313717 -0.906994 1.616047 19 1 0 2.783800 -0.488951 -0.777647 20 1 0 1.781590 -1.705206 -0.226441 21 1 0 3.411981 -1.609039 0.292524 22 1 0 3.097089 -2.059898 -1.280381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.421072 0.000000 3 O 2.243598 1.416744 0.000000 4 O 2.265658 2.193781 1.452389 0.000000 5 C 1.418088 2.278429 2.257628 1.446947 0.000000 6 C 2.436250 3.385945 3.546994 2.392574 1.543995 7 C 2.925248 4.142913 4.674105 3.749406 2.590692 8 C 2.418850 3.340284 3.050591 2.458605 1.517774 9 O 3.447404 4.093301 3.985037 2.616884 2.400017 10 N 4.847622 4.760730 3.955916 2.793524 3.772473 11 H 2.076050 1.094121 2.076698 2.571397 2.837237 12 H 2.068032 1.089396 2.029400 3.143594 3.140454 13 H 2.691672 3.255920 2.752766 2.637235 2.131039 14 H 2.642964 3.828529 3.868111 3.390071 2.152214 15 H 3.364511 4.208893 3.689565 2.797751 2.164040 16 H 3.218298 4.585608 5.047720 4.188652 2.847004 17 H 3.935349 5.050145 5.545007 4.494909 3.514172 18 H 2.594967 3.760131 4.600174 3.965884 2.820109 19 H 4.464254 4.195889 3.187217 2.237274 3.466124 20 H 4.170430 4.344908 3.778011 2.419912 3.048223 21 H 5.322733 5.078528 4.394255 3.390169 4.425532 22 H 5.641057 5.650474 4.751941 3.563823 4.438271 6 7 8 9 10 6 C 0.000000 7 C 1.488924 0.000000 8 C 2.541823 3.279515 0.000000 9 O 1.223131 2.384550 3.334752 0.000000 10 N 3.586583 4.996334 4.548632 2.684744 0.000000 11 H 3.526898 4.247803 4.154306 4.054451 4.658017 12 H 4.351670 4.945870 3.901431 5.145970 5.765507 13 H 3.467970 4.269266 1.090584 4.201709 4.936537 14 H 2.865913 3.081214 1.090494 3.852867 5.487000 15 H 2.733808 3.586839 1.092250 3.192107 4.208679 16 H 2.125842 1.094790 3.004300 3.083421 5.611595 17 H 2.126335 1.087830 4.213489 2.528313 5.197711 18 H 2.119840 1.093314 3.689913 3.106635 5.551829 19 H 3.712170 5.192402 4.173602 3.099945 1.023744 20 H 2.585504 3.954186 3.912883 1.618633 1.067062 21 H 4.138426 5.467766 5.390548 3.187644 1.021197 22 H 4.194299 5.559762 4.959184 3.219294 1.021007 11 12 13 14 15 11 H 0.000000 12 H 1.818696 0.000000 13 H 4.227290 3.586900 0.000000 14 H 4.643342 4.253047 1.771368 0.000000 15 H 4.922901 4.867848 1.782006 1.779021 0.000000 16 H 4.911142 5.261054 4.013257 2.495637 3.282302 17 H 4.996785 5.907280 5.244721 4.046778 4.330907 18 H 3.776638 4.441160 4.527514 3.422079 4.253108 19 H 4.222041 5.116566 4.352465 5.196877 3.948641 20 H 4.260890 5.402843 4.492514 4.740538 3.616763 21 H 4.761786 6.082641 5.770731 6.300265 5.148830 22 H 5.632800 6.634080 5.352489 5.892855 4.407652 16 17 18 19 20 16 H 0.000000 17 H 1.787258 0.000000 18 H 1.750759 1.798600 0.000000 19 H 5.733897 5.588764 5.647053 0.000000 20 H 4.592382 4.133870 4.561079 1.669589 0.000000 21 H 6.216273 5.571920 5.918462 1.671668 1.713693 22 H 6.067866 5.684469 6.244621 1.678918 1.722537 21 22 21 H 0.000000 22 H 1.666271 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.29D-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 8 0 -1.702398 -0.024861 -0.410978 2 6 0 -1.625031 -1.345212 -0.930723 3 8 0 -0.779785 -2.033350 -0.025633 4 8 0 0.246945 -1.024352 0.167198 5 6 0 -0.535357 0.176009 0.369176 6 6 0 0.305261 1.339076 -0.200522 7 6 0 -0.412824 2.597439 -0.543700 8 6 0 -0.889809 0.385420 1.830048 9 8 0 1.514939 1.210628 -0.327912 10 7 0 3.033803 -0.981782 -0.020920 11 1 0 -1.196693 -1.337880 -1.937486 12 1 0 -2.603115 -1.823335 -0.891559 13 1 0 -1.347064 -0.529276 2.209021 14 1 0 -1.607719 1.200281 1.928962 15 1 0 0.000342 0.617916 2.418765 16 1 0 -0.904128 2.998952 0.348472 17 1 0 0.283250 3.330493 -0.945555 18 1 0 -1.209391 2.377384 -1.259516 19 1 0 2.375279 -1.704114 0.283440 20 1 0 2.458555 -0.090687 -0.137804 21 1 0 3.452610 -1.252119 -0.912190 22 1 0 3.770413 -0.856065 0.674820 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3810583 1.2302381 0.8309283 Leave Link 202 at Mon Aug 12 19:56:46 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.7367174000 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307199017 Hartrees. Nuclear repulsion after empirical dispersion term = 620.7059974983 Hartrees. Leave Link 301 at Mon Aug 12 19:56:46 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.35D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 19:56:58 2024, MaxMem= 262144000 cpu: 11.7 elap: 11.7 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 19:57:00 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999997 0.000571 0.000823 -0.002123 Ang= 0.27 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 3.60D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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= -553.346004509699 Leave Link 401 at Mon Aug 12 19:57:17 2024, MaxMem= 262144000 cpu: 17.2 elap: 17.3 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.276746973552 DIIS: error= 2.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.276746973552 IErMin= 1 ErrMin= 2.68D-04 ErrMax= 2.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-05 BMatP= 3.80D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.03D-04 MaxDP=9.66D-03 OVMax= 1.91D-03 Cycle 2 Pass 1 IDiag 1: RMSU= 1.02D-04 CP: 1.00D+00 E= -553.276806929990 Delta-E= -0.000059956438 Rises=F Damp=F DIIS: error= 3.13D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276806929990 IErMin= 2 ErrMin= 3.13D-05 ErrMax= 3.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-07 BMatP= 3.80D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-01 0.106D+01 Coeff: -0.571D-01 0.106D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.13D-05 MaxDP=5.81D-04 DE=-6.00D-05 OVMax= 2.82D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 1.11D-05 CP: 1.00D+00 1.02D+00 E= -553.276807161522 Delta-E= -0.000000231532 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -553.276807161522 IErMin= 2 ErrMin= 3.13D-05 ErrMax= 4.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.31D-07 BMatP= 5.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.409D-01 0.628D+00 0.413D+00 Coeff: -0.409D-01 0.628D+00 0.413D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.13D-06 MaxDP=6.18D-04 DE=-2.32D-07 OVMax= 1.84D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.28D-06 CP: 1.00D+00 1.01D+00 8.28D-01 E= -553.276807634995 Delta-E= -0.000000473473 Rises=F Damp=F DIIS: error= 1.33D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276807634995 IErMin= 4 ErrMin= 1.33D-05 ErrMax= 1.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-08 BMatP= 5.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-01 0.153D+00 0.247D+00 0.611D+00 Coeff: -0.113D-01 0.153D+00 0.247D+00 0.611D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=3.70D-04 DE=-4.73D-07 OVMax= 5.51D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.19D-06 CP: 1.00D+00 1.02D+00 7.87D-01 6.10D-01 E= -553.276807682503 Delta-E= -0.000000047508 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276807682503 IErMin= 5 ErrMin= 2.68D-06 ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.61D-09 BMatP= 7.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.214D-02 0.205D-01 0.898D-01 0.318D+00 0.574D+00 Coeff: -0.214D-02 0.205D-01 0.898D-01 0.318D+00 0.574D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.99D-07 MaxDP=7.30D-05 DE=-4.75D-08 OVMax= 1.26D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.80D-07 CP: 1.00D+00 1.02D+00 8.08D-01 6.61D-01 7.99D-01 E= -553.276807686423 Delta-E= -0.000000003920 Rises=F Damp=F DIIS: error= 9.71D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276807686423 IErMin= 6 ErrMin= 9.71D-07 ErrMax= 9.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.15D-10 BMatP= 5.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.701D-04-0.646D-02 0.209D-01 0.106D+00 0.309D+00 0.571D+00 Coeff: 0.701D-04-0.646D-02 0.209D-01 0.106D+00 0.309D+00 0.571D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.11D-07 MaxDP=1.43D-05 DE=-3.92D-09 OVMax= 4.55D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.47D-08 CP: 1.00D+00 1.02D+00 8.18D-01 6.80D-01 7.98D-01 CP: 5.75D-01 E= -553.276807686840 Delta-E= -0.000000000416 Rises=F Damp=F DIIS: error= 3.16D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276807686840 IErMin= 7 ErrMin= 3.16D-07 ErrMax= 3.16D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-11 BMatP= 6.15D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-03-0.594D-02 0.331D-02 0.291D-01 0.117D+00 0.319D+00 Coeff-Com: 0.537D+00 Coeff: 0.246D-03-0.594D-02 0.331D-02 0.291D-01 0.117D+00 0.319D+00 Coeff: 0.537D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.89D-08 MaxDP=1.76D-06 DE=-4.16D-10 OVMax= 1.50D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 3.21D-08 CP: 1.00D+00 1.02D+00 8.19D-01 6.79D-01 8.04D-01 CP: 6.17D-01 6.55D-01 E= -553.276807686891 Delta-E= -0.000000000051 Rises=F Damp=F DIIS: error= 6.21D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.276807686891 IErMin= 8 ErrMin= 6.21D-08 ErrMax= 6.21D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.57D-12 BMatP= 6.76D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.899D-04-0.171D-02-0.587D-03 0.113D-02 0.151D-01 0.705D-01 Coeff-Com: 0.206D+00 0.709D+00 Coeff: 0.899D-04-0.171D-02-0.587D-03 0.113D-02 0.151D-01 0.705D-01 Coeff: 0.206D+00 0.709D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.52D-08 MaxDP=1.37D-06 DE=-5.12D-11 OVMax= 4.58D-07 Cycle 9 Pass 1 IDiag 1: RMSU= 1.11D-08 CP: 1.00D+00 1.02D+00 8.19D-01 6.79D-01 8.08D-01 CP: 6.26D-01 6.83D-01 9.09D-01 E= -553.276807686893 Delta-E= -0.000000000002 Rises=F Damp=F DIIS: error= 1.94D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -553.276807686893 IErMin= 9 ErrMin= 1.94D-08 ErrMax= 1.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.16D-13 BMatP= 2.57D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.102D-04-0.393D-04-0.584D-03-0.258D-02-0.620D-02-0.386D-02 Coeff-Com: 0.324D-01 0.300D+00 0.681D+00 Coeff: 0.102D-04-0.393D-04-0.584D-03-0.258D-02-0.620D-02-0.386D-02 Coeff: 0.324D-01 0.300D+00 0.681D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.16D-09 MaxDP=6.82D-07 DE=-2.27D-12 OVMax= 1.79D-07 SCF Done: E(RB3LYP) = -553.276807687 A.U. after 9 cycles NFock= 9 Conv=0.52D-08 -V/T= 2.0036 KE= 5.512741782382D+02 PE=-2.525593100918D+03 EE= 8.003361174950D+02 Leave Link 502 at Mon Aug 12 20:00:05 2024, MaxMem= 262144000 cpu: 167.3 elap: 168.1 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 20:00:09 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.1 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 20:00:10 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 20:00:56 2024, MaxMem= 262144000 cpu: 45.8 elap: 46.0 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.69562548D+00-6.12783486D-01-8.60403636D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000003124 0.000005610 0.000028136 2 6 0.000013510 0.000007394 -0.000003001 3 8 -0.000040210 0.000002525 0.000018301 4 8 0.000053576 -0.000033583 -0.000016410 5 6 -0.000035901 -0.000025575 -0.000051011 6 6 0.000000251 0.000092989 -0.000013210 7 6 0.000008710 0.000002938 -0.000004464 8 6 0.000010343 0.000000954 0.000015499 9 8 0.000042084 -0.000065894 0.000006145 10 7 0.000010969 0.000053941 0.000000963 11 1 -0.000004776 0.000011603 -0.000000613 12 1 0.000002594 0.000010694 0.000006839 13 1 -0.000001558 0.000005166 0.000003871 14 1 -0.000013325 -0.000006531 -0.000013844 15 1 0.000002857 -0.000013181 -0.000003805 16 1 -0.000011894 -0.000005661 -0.000004868 17 1 -0.000005302 -0.000004631 0.000010354 18 1 -0.000004514 -0.000001935 0.000014200 19 1 0.000006212 -0.000017712 -0.000003593 20 1 -0.000038291 -0.000012069 0.000009581 21 1 0.000003127 -0.000008763 -0.000003616 22 1 -0.000001587 0.000001722 0.000004547 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092989 RMS 0.000022716 Leave Link 716 at Mon Aug 12 20:00:57 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000067199 RMS 0.000013833 Search for a local minimum. Step number 25 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .13833D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= 1.80D-07 DEPred=-1.52D-07 R=-1.19D+00 Trust test=-1.19D+00 RLast= 2.99D-02 DXMaxT set to 2.34D-01 ITU= -1 1 1 0 0 1 1 1 1 1 0 0 1 1 1 1 1 1 1 1 ITU= -1 1 1 0 0 Eigenvalues --- 0.00008 0.00119 0.00154 0.00302 0.00570 Eigenvalues --- 0.01656 0.01894 0.02289 0.02361 0.02816 Eigenvalues --- 0.04225 0.05607 0.05870 0.05934 0.07350 Eigenvalues --- 0.07676 0.08256 0.09041 0.09852 0.10160 Eigenvalues --- 0.10258 0.11049 0.11726 0.11951 0.14930 Eigenvalues --- 0.15634 0.15826 0.15972 0.16022 0.16117 Eigenvalues --- 0.16226 0.16314 0.16944 0.17202 0.19041 Eigenvalues --- 0.21572 0.25341 0.28383 0.28937 0.29447 Eigenvalues --- 0.32188 0.33213 0.33943 0.34584 0.34784 Eigenvalues --- 0.35030 0.35081 0.35129 0.35240 0.35451 Eigenvalues --- 0.35937 0.37454 0.42308 0.43006 0.43708 Eigenvalues --- 0.44105 0.44564 0.45614 0.59838 1.00680 Eigenvalue 1 is 8.12D-05 Eigenvector: D32 D29 D34 D31 D33 1 -0.36129 -0.35651 -0.34113 -0.33636 -0.30401 D30 D18 D14 D19 D15 1 -0.29923 -0.22620 -0.22186 -0.22130 -0.21696 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 25 24 23 22 21 20 19 18 17 16 RFO step: Lambda=-8.83796706D-08. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= 1.80D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.4981778867D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.50D-04 Info= 0 Equed=N FErr= 1.31D-15 BErr= 8.74D-17 RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.11541 -0.11541 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00080406 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000002 ITry= 1 IFail=0 DXMaxC= 2.98D-03 DCOld= 1.00D+10 DXMaxT= 2.34D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68544 0.00001 -0.00001 0.00005 0.00003 2.68547 R2 2.67980 0.00003 0.00003 0.00008 0.00011 2.67991 R3 2.67726 -0.00001 -0.00001 -0.00000 -0.00001 2.67725 R4 2.06759 -0.00000 0.00000 -0.00002 -0.00002 2.06757 R5 2.05866 0.00001 0.00000 0.00002 0.00002 2.05868 R6 2.74462 0.00002 0.00001 0.00006 0.00007 2.74469 R7 2.73433 0.00003 -0.00001 -0.00002 -0.00003 2.73430 R8 2.91773 -0.00003 0.00000 -0.00008 -0.00008 2.91765 R9 2.86818 -0.00000 -0.00002 -0.00001 -0.00002 2.86815 R10 2.81366 0.00002 0.00001 0.00002 0.00003 2.81369 R11 2.31138 0.00005 -0.00000 0.00005 0.00005 2.31143 R12 2.06885 0.00001 0.00001 0.00002 0.00004 2.06889 R13 2.05570 0.00001 0.00001 0.00001 0.00001 2.05571 R14 2.06606 0.00001 -0.00002 0.00002 -0.00000 2.06606 R15 2.06091 0.00000 -0.00000 0.00000 0.00000 2.06091 R16 2.06074 0.00001 0.00000 0.00002 0.00002 2.06075 R17 2.06405 0.00001 0.00000 0.00002 0.00002 2.06408 R18 3.05877 -0.00002 -0.00002 -0.00062 -0.00064 3.05813 R19 1.93460 -0.00002 -0.00000 -0.00002 -0.00003 1.93457 R20 2.01646 0.00002 0.00001 0.00015 0.00015 2.01661 R21 1.92978 -0.00000 -0.00000 -0.00001 -0.00001 1.92977 R22 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A1 1.86295 0.00001 -0.00000 0.00007 0.00007 1.86302 A2 1.82360 -0.00002 0.00000 -0.00003 -0.00003 1.82357 A3 1.93011 0.00001 0.00001 -0.00003 -0.00002 1.93008 A4 1.92384 0.00001 -0.00000 0.00010 0.00009 1.92393 A5 1.93642 0.00000 0.00000 0.00003 0.00003 1.93645 A6 1.87497 0.00001 0.00000 -0.00002 -0.00002 1.87496 A7 1.96873 -0.00001 -0.00001 -0.00005 -0.00006 1.96867 A8 1.74076 0.00003 0.00000 0.00011 0.00011 1.74087 A9 1.78509 -0.00003 0.00002 -0.00014 -0.00013 1.78496 A10 1.82414 -0.00000 0.00000 -0.00005 -0.00005 1.82409 A11 1.93026 -0.00001 -0.00008 -0.00018 -0.00026 1.92999 A12 1.93571 0.00001 0.00000 0.00015 0.00015 1.93587 A13 1.85360 -0.00000 0.00003 0.00001 0.00003 1.85363 A14 1.95528 -0.00000 0.00001 -0.00003 -0.00002 1.95526 A15 1.95882 0.00001 0.00004 0.00008 0.00012 1.95894 A16 2.04778 0.00001 -0.00003 0.00003 -0.00000 2.04778 A17 2.09183 -0.00000 0.00004 0.00003 0.00007 2.09190 A18 2.14329 -0.00001 -0.00001 -0.00006 -0.00007 2.14322 A19 1.91618 0.00001 -0.00010 0.00003 -0.00007 1.91612 A20 1.92417 0.00001 -0.00001 0.00001 0.00000 1.92417 A21 1.90941 0.00001 0.00011 0.00003 0.00013 1.90955 A22 1.91884 -0.00001 -0.00010 -0.00003 -0.00013 1.91871 A23 1.85501 -0.00000 0.00008 -0.00000 0.00007 1.85508 A24 1.93903 -0.00001 0.00003 -0.00004 -0.00002 1.93902 A25 1.89300 -0.00001 0.00000 -0.00000 0.00000 1.89301 A26 1.92213 0.00002 0.00001 0.00009 0.00010 1.92222 A27 1.93674 -0.00001 -0.00001 -0.00005 -0.00006 1.93668 A28 1.89566 -0.00000 0.00000 -0.00001 -0.00001 1.89566 A29 1.91020 0.00001 -0.00000 0.00001 0.00001 1.91021 A30 1.90559 -0.00001 0.00000 -0.00004 -0.00004 1.90555 A31 2.27674 -0.00007 -0.00001 -0.00011 -0.00012 2.27663 A32 1.84940 0.00002 0.00002 0.00003 0.00005 1.84945 A33 1.91399 0.00001 0.00000 0.00016 0.00016 1.91415 A34 1.92662 -0.00001 -0.00001 -0.00012 -0.00013 1.92649 A35 1.92470 0.00000 0.00001 0.00010 0.00011 1.92480 A36 1.93987 -0.00001 -0.00002 -0.00010 -0.00011 1.93975 A37 1.90863 -0.00001 -0.00000 -0.00006 -0.00007 1.90856 A38 3.08721 -0.00002 0.00017 -0.00013 0.00004 3.08725 A39 3.14214 0.00000 0.00006 -0.00022 -0.00017 3.14197 D1 0.42241 -0.00001 0.00006 -0.00060 -0.00054 0.42187 D2 -1.66218 -0.00001 0.00005 -0.00061 -0.00055 -1.66274 D3 2.43202 -0.00001 0.00006 -0.00059 -0.00053 2.43149 D4 0.08815 0.00001 -0.00008 0.00068 0.00061 0.08876 D5 2.07617 -0.00000 -0.00008 0.00059 0.00050 2.07667 D6 -2.02210 0.00001 -0.00008 0.00066 0.00058 -2.02152 D7 -0.75057 -0.00001 -0.00002 0.00024 0.00022 -0.75035 D8 1.32976 -0.00000 -0.00001 0.00020 0.00020 1.32996 D9 -2.79417 -0.00001 -0.00001 0.00015 0.00014 -2.79403 D10 0.79807 0.00001 -0.00003 0.00020 0.00017 0.79823 D11 -0.54982 0.00000 0.00007 -0.00049 -0.00043 -0.55025 D12 -2.59146 0.00002 0.00015 -0.00027 -0.00012 -2.59158 D13 1.54738 0.00001 0.00007 -0.00036 -0.00028 1.54709 D14 0.82303 0.00001 0.00068 0.00004 0.00072 0.82375 D15 -2.34332 0.00001 0.00067 0.00006 0.00073 -2.34258 D16 2.79232 -0.00000 0.00066 -0.00010 0.00056 2.79288 D17 -0.37403 -0.00000 0.00065 -0.00007 0.00057 -0.37345 D18 -1.34875 -0.00000 0.00071 -0.00008 0.00063 -1.34813 D19 1.76809 -0.00000 0.00070 -0.00005 0.00064 1.76873 D20 1.12045 0.00000 -0.00007 -0.00023 -0.00030 1.12015 D21 -0.95186 -0.00000 -0.00008 -0.00027 -0.00035 -0.95221 D22 -3.06393 -0.00000 -0.00008 -0.00025 -0.00033 -3.06426 D23 -0.91042 -0.00000 -0.00008 -0.00025 -0.00033 -0.91074 D24 -2.98273 -0.00000 -0.00009 -0.00029 -0.00038 -2.98311 D25 1.18838 -0.00000 -0.00009 -0.00027 -0.00035 1.18803 D26 -2.99398 -0.00000 -0.00015 -0.00029 -0.00044 -2.99442 D27 1.21690 -0.00000 -0.00016 -0.00033 -0.00049 1.21641 D28 -0.89517 -0.00000 -0.00015 -0.00031 -0.00047 -0.89564 D29 1.03858 0.00000 0.00129 0.00000 0.00129 1.03987 D30 -3.12808 0.00000 0.00109 -0.00000 0.00109 -3.12698 D31 -0.99078 -0.00000 0.00119 -0.00002 0.00117 -0.98962 D32 -2.07748 0.00000 0.00130 -0.00003 0.00127 -2.07620 D33 0.03906 0.00000 0.00111 -0.00003 0.00108 0.04013 D34 2.17635 -0.00000 0.00120 -0.00005 0.00115 2.17750 D35 0.12953 0.00001 -0.00032 -0.00027 -0.00059 0.12893 D36 -3.03823 0.00001 -0.00034 -0.00024 -0.00057 -3.03880 D37 -0.05155 -0.00000 0.00000 0.00191 0.00191 -0.04964 D38 2.00270 0.00001 0.00007 0.00211 0.00219 2.00489 D39 -2.14101 0.00000 0.00001 0.00206 0.00207 -2.13894 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.002976 0.001800 NO RMS Displacement 0.000804 0.001200 YES Predicted change in Energy=-4.427147D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 20:02:29 2024, MaxMem= 262144000 cpu: 91.3 elap: 91.6 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.113896 1.171220 0.629004 2 6 0 -0.051553 2.035077 1.009362 3 8 0 0.869844 1.957456 -0.064021 4 8 0 0.846728 0.525306 -0.304768 5 6 0 -0.570226 0.232971 -0.284918 6 6 0 -0.706274 -1.202892 0.266063 7 6 0 -2.030352 -1.600254 0.819107 8 6 0 -1.201916 0.384112 -1.656677 9 8 0 0.245935 -1.968705 0.211824 10 7 0 2.786003 -1.475163 -0.502976 11 1 0 0.405875 1.694304 1.943019 12 1 0 -0.403908 3.064529 1.063090 13 1 0 -0.942165 1.367560 -2.050042 14 1 0 -2.287541 0.315684 -1.579635 15 1 0 -0.841301 -0.387792 -2.340166 16 1 0 -2.798077 -1.509663 0.043864 17 1 0 -1.993164 -2.623507 1.186474 18 1 0 -2.314733 -0.906521 1.614844 19 1 0 2.783998 -0.488533 -0.776072 20 1 0 1.781384 -1.705146 -0.226132 21 1 0 3.412170 -1.610477 0.292285 22 1 0 3.096330 -2.058841 -1.281094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.421089 0.000000 3 O 2.243585 1.416739 0.000000 4 O 2.265652 2.193913 1.452428 0.000000 5 C 1.418147 2.278545 2.257531 1.446932 0.000000 6 C 2.436040 3.386089 3.546957 2.392557 1.543953 7 C 2.925252 4.143365 4.674222 3.749492 2.590666 8 C 2.419013 3.340177 3.050271 2.458564 1.517761 9 O 3.447073 4.093267 3.984984 2.616852 2.400052 10 N 4.847054 4.760323 3.955656 2.793197 3.772207 11 H 2.076043 1.094112 2.076711 2.571664 2.837600 12 H 2.068122 1.089409 2.029393 3.143688 3.140463 13 H 2.691714 3.255568 2.752387 2.637330 2.131031 14 H 2.643383 3.828690 3.868021 3.390114 2.152279 15 H 3.364639 4.208721 3.689043 2.797505 2.163995 16 H 3.219626 4.587022 5.048386 4.188944 2.847489 17 H 3.934952 5.050112 5.544888 4.494865 3.514145 18 H 2.594398 3.760531 4.600270 3.966091 2.819724 19 H 4.463473 4.194846 3.186513 2.236742 3.465922 20 H 4.169818 4.344579 3.777808 2.419645 3.047920 21 H 5.323203 5.079532 4.395511 3.391097 4.426165 22 H 5.639837 5.649382 4.750699 3.562546 4.437161 6 7 8 9 10 6 C 0.000000 7 C 1.488938 0.000000 8 C 2.541882 3.279255 0.000000 9 O 1.223157 2.384540 3.335163 0.000000 10 N 3.586301 4.996082 4.548783 2.684487 0.000000 11 H 3.527436 4.248823 4.154444 4.054658 4.657620 12 H 4.351730 4.946215 3.901100 5.145910 5.765145 13 H 3.468026 4.268967 1.090586 4.202176 4.936975 14 H 2.865847 3.080734 1.090504 3.853084 5.487001 15 H 2.734054 3.586769 1.092262 3.192808 4.208916 16 H 2.125822 1.094810 3.004322 3.083008 5.610898 17 H 2.126356 1.087837 4.213710 2.528294 5.197439 18 H 2.119950 1.093314 3.688759 3.107043 5.552119 19 H 3.711920 5.192156 4.174264 3.099776 1.023730 20 H 2.585142 3.953841 3.912995 1.618293 1.067143 21 H 4.138647 5.467970 5.391347 3.187451 1.021193 22 H 4.193583 5.559138 4.958225 3.218957 1.021005 11 12 13 14 15 11 H 0.000000 12 H 1.818664 0.000000 13 H 4.227116 3.586226 0.000000 14 H 4.643725 4.253025 1.771373 0.000000 15 H 4.923032 4.867441 1.782023 1.779016 0.000000 16 H 4.912994 5.262519 4.013386 2.495654 3.281946 17 H 4.997124 5.907175 5.244831 4.046833 4.331559 18 H 3.778055 4.441275 4.526232 3.420412 4.252316 19 H 4.220629 5.115614 4.353432 5.197402 3.949599 20 H 4.260693 5.402535 4.492870 4.740451 3.617048 21 H 4.762805 6.083771 5.771953 6.300864 5.149444 22 H 5.632011 6.632931 5.351723 5.891821 4.406696 16 17 18 19 20 16 H 0.000000 17 H 1.787202 0.000000 18 H 1.750823 1.798597 0.000000 19 H 5.733634 5.588468 5.646968 0.000000 20 H 4.591576 4.133528 4.561268 1.669675 0.000000 21 H 6.216031 5.571664 5.919640 1.671749 1.713821 22 H 6.066394 5.684249 6.244509 1.678828 1.722535 21 22 21 H 0.000000 22 H 1.666225 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.02D-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 8 0 -1.702009 -0.024485 -0.411763 2 6 0 -1.625093 -1.345148 -0.930826 3 8 0 -0.780242 -2.033123 -0.025251 4 8 0 0.246789 -1.024370 0.167543 5 6 0 -0.535327 0.176165 0.369092 6 6 0 0.305635 1.338976 -0.200508 7 6 0 -0.412028 2.597675 -0.543400 8 6 0 -0.890351 0.385731 1.829790 9 8 0 1.515279 1.210169 -0.328117 10 7 0 3.033320 -0.982438 -0.020710 11 1 0 -1.196628 -1.338477 -1.937531 12 1 0 -2.603345 -1.822951 -0.891600 13 1 0 -1.348274 -0.528730 2.208530 14 1 0 -1.607843 1.201000 1.928492 15 1 0 -0.000303 0.617712 2.418887 16 1 0 -0.901962 2.999882 0.349238 17 1 0 0.284084 3.330153 -0.946256 18 1 0 -1.209567 2.377986 -1.258246 19 1 0 2.374380 -1.704972 0.282219 20 1 0 2.458258 -0.091137 -0.137682 21 1 0 3.453549 -1.252064 -0.911521 22 1 0 3.768866 -0.857262 0.676249 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3810457 1.2303508 0.8309627 Leave Link 202 at Mon Aug 12 20:02:30 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.7422033606 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307205749 Hartrees. Nuclear repulsion after empirical dispersion term = 620.7114827857 Hartrees. Leave Link 301 at Mon Aug 12 20:02:30 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.35D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 20:02:42 2024, MaxMem= 262144000 cpu: 11.6 elap: 11.6 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 20:02:44 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000021 0.000071 0.000117 Ang= 0.02 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Aug 12 20:02:50 2024, MaxMem= 262144000 cpu: 6.7 elap: 6.7 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.276806264188 DIIS: error= 6.35D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.276806264188 IErMin= 1 ErrMin= 6.35D-05 ErrMax= 6.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-07 BMatP= 9.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.28D-05 MaxDP=7.83D-04 OVMax= 3.23D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.28D-05 CP: 1.00D+00 E= -553.276807727313 Delta-E= -0.000001463125 Rises=F Damp=F DIIS: error= 5.09D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276807727313 IErMin= 2 ErrMin= 5.09D-06 ErrMax= 5.09D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-08 BMatP= 9.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.625D-01 0.106D+01 Coeff: -0.625D-01 0.106D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.20D-06 MaxDP=5.04D-05 DE=-1.46D-06 OVMax= 4.85D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.11D-06 CP: 1.00D+00 1.04D+00 E= -553.276807731480 Delta-E= -0.000000004167 Rises=F Damp=F DIIS: error= 7.03D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -553.276807731480 IErMin= 2 ErrMin= 5.09D-06 ErrMax= 7.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-08 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.432D-01 0.641D+00 0.402D+00 Coeff: -0.432D-01 0.641D+00 0.402D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.94D-07 MaxDP=4.66D-05 DE=-4.17D-09 OVMax= 3.95D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.37D-07 CP: 1.00D+00 1.04D+00 7.96D-01 E= -553.276807742860 Delta-E= -0.000000011380 Rises=F Damp=F DIIS: error= 1.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276807742860 IErMin= 4 ErrMin= 1.99D-06 ErrMax= 1.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.53D-09 BMatP= 1.19D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-01 0.137D+00 0.238D+00 0.635D+00 Coeff: -0.102D-01 0.137D+00 0.238D+00 0.635D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=1.00D-05 DE=-1.14D-08 OVMax= 1.11D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.04D+00 8.12D-01 7.06D-01 E= -553.276807743907 Delta-E= -0.000000001047 Rises=F Damp=F DIIS: error= 4.54D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276807743907 IErMin= 5 ErrMin= 4.54D-07 ErrMax= 4.54D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.08D-11 BMatP= 1.53D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.247D-02 0.279D-01 0.932D-01 0.314D+00 0.567D+00 Coeff: -0.247D-02 0.279D-01 0.932D-01 0.314D+00 0.567D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.64D-08 MaxDP=2.64D-06 DE=-1.05D-09 OVMax= 1.69D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.37D-08 CP: 1.00D+00 1.04D+00 8.22D-01 7.36D-01 8.59D-01 E= -553.276807743972 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 1.07D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276807743972 IErMin= 6 ErrMin= 1.07D-07 ErrMax= 1.07D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-12 BMatP= 8.08D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.948D-04-0.507D-02 0.149D-01 0.735D-01 0.270D+00 0.647D+00 Coeff: 0.948D-04-0.507D-02 0.149D-01 0.735D-01 0.270D+00 0.647D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.97D-08 MaxDP=1.21D-06 DE=-6.55D-11 OVMax= 5.13D-07 Cycle 7 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 1.04D+00 8.29D-01 7.53D-01 8.51D-01 CP: 6.67D-01 E= -553.276807743973 Delta-E= -0.000000000001 Rises=F Damp=F DIIS: error= 4.68D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276807743973 IErMin= 7 ErrMin= 4.68D-08 ErrMax= 4.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 7.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.225D-03-0.514D-02 0.311D-02 0.243D-01 0.128D+00 0.394D+00 Coeff-Com: 0.455D+00 Coeff: 0.225D-03-0.514D-02 0.311D-02 0.243D-01 0.128D+00 0.394D+00 Coeff: 0.455D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.88D-09 MaxDP=2.46D-07 DE=-9.09D-13 OVMax= 1.87D-07 SCF Done: E(RB3LYP) = -553.276807744 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0036 KE= 5.512739936937D+02 PE=-2.525603456605D+03 EE= 8.003411723813D+02 Leave Link 502 at Mon Aug 12 20:04:59 2024, MaxMem= 262144000 cpu: 128.4 elap: 128.9 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 20:05:03 2024, MaxMem= 262144000 cpu: 4.0 elap: 4.0 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 20:05:04 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 20:05:50 2024, MaxMem= 262144000 cpu: 45.5 elap: 45.7 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.69457992D+00-6.13061607D-01-8.52835860D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000008464 0.000003088 0.000010689 2 6 0.000016028 -0.000016399 -0.000014030 3 8 -0.000013545 0.000007044 0.000004572 4 8 0.000025328 0.000004699 -0.000004159 5 6 -0.000025847 -0.000009216 -0.000018737 6 6 0.000005861 0.000047821 -0.000008522 7 6 0.000001889 0.000001031 0.000001491 8 6 0.000003922 0.000000904 0.000012084 9 8 0.000010189 -0.000042988 0.000004498 10 7 0.000002411 0.000022859 -0.000009243 11 1 -0.000005385 0.000005996 0.000002508 12 1 0.000000226 0.000004160 -0.000000338 13 1 -0.000000166 0.000001860 0.000001717 14 1 -0.000006100 -0.000004307 -0.000007098 15 1 0.000001464 -0.000007295 -0.000000047 16 1 -0.000004834 -0.000002996 -0.000000751 17 1 -0.000001063 -0.000002355 0.000005188 18 1 -0.000001343 -0.000001703 0.000005787 19 1 0.000004856 -0.000009933 0.000001810 20 1 -0.000007482 0.000000870 0.000009378 21 1 0.000000547 -0.000001661 0.000000170 22 1 0.000001507 -0.000001479 0.000003034 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047821 RMS 0.000011517 Leave Link 716 at Mon Aug 12 20:05:51 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.8 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000029913 RMS 0.000006509 Search for a local minimum. Step number 26 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .65094D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -5.71D-08 DEPred=-4.43D-08 R= 1.29D+00 Trust test= 1.29D+00 RLast= 5.35D-03 DXMaxT set to 2.34D-01 ITU= 0 -1 1 1 0 0 1 1 1 1 1 0 0 1 1 1 1 1 1 1 ITU= 1 -1 1 1 0 0 Eigenvalues --- 0.00007 0.00136 0.00154 0.00272 0.00602 Eigenvalues --- 0.01603 0.01800 0.02254 0.02348 0.02810 Eigenvalues --- 0.04256 0.05604 0.05848 0.05869 0.07315 Eigenvalues --- 0.07512 0.08267 0.09054 0.09900 0.10136 Eigenvalues --- 0.10291 0.10655 0.11563 0.11976 0.13773 Eigenvalues --- 0.15706 0.15840 0.15962 0.16021 0.16132 Eigenvalues --- 0.16260 0.16288 0.16620 0.17097 0.18264 Eigenvalues --- 0.20994 0.25074 0.28350 0.28870 0.29533 Eigenvalues --- 0.32205 0.33095 0.33918 0.34575 0.34777 Eigenvalues --- 0.35041 0.35087 0.35128 0.35240 0.35487 Eigenvalues --- 0.35912 0.36858 0.42622 0.43367 0.43583 Eigenvalues --- 0.44126 0.44415 0.45017 0.62185 0.99419 Eigenvalue 1 is 7.26D-05 Eigenvector: D32 D29 D34 D31 D33 1 -0.36236 -0.35900 -0.34014 -0.33678 -0.30578 D30 D18 D19 D14 D15 1 -0.30242 -0.22581 -0.22231 -0.21880 -0.21529 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 26 25 24 23 22 21 20 19 18 17 RFO step: Lambda=-4.02049627D-08. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -5.71D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.8380186976D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 2.30D-09 Info= 0 Equed=N FErr= 1.07D-09 BErr= 7.25D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.39D-08 Info= 0 Equed=N FErr= 1.07D-10 BErr= 4.21D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.89D-08 Info= 0 Equed=N FErr= 9.91D-11 BErr= 8.62D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 1.97D-08 Info= 0 Equed=N FErr= 3.51D-11 BErr= 5.43D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 6.22D-08 Info= 0 Equed=N FErr= 8.54D-12 BErr= 7.52D-17 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.29D-07 Info= 0 Equed=N FErr= 3.72D-12 BErr= 9.99D-17 RFO-DIIS uses 5 points instead of 10 DidBck=T Rises=F RFO-DIIS coefs: 0.73597 0.95488 -0.18807 -0.81260 0.30982 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00198905 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 ITry= 1 IFail=0 DXMaxC= 7.74D-03 DCOld= 1.00D+10 DXMaxT= 2.34D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68547 0.00000 -0.00004 0.00003 -0.00001 2.68546 R2 2.67991 0.00001 -0.00010 0.00006 -0.00003 2.67988 R3 2.67725 -0.00001 -0.00003 -0.00005 -0.00008 2.67717 R4 2.06757 -0.00000 0.00002 -0.00001 0.00001 2.06758 R5 2.05868 0.00000 -0.00001 0.00002 0.00001 2.05869 R6 2.74469 0.00000 -0.00006 0.00005 -0.00001 2.74468 R7 2.73430 0.00002 0.00021 0.00001 0.00022 2.73452 R8 2.91765 -0.00000 -0.00003 -0.00005 -0.00008 2.91757 R9 2.86815 -0.00001 -0.00001 0.00001 -0.00001 2.86815 R10 2.81369 0.00001 -0.00006 0.00005 -0.00001 2.81367 R11 2.31143 0.00003 0.00001 0.00003 0.00004 2.31148 R12 2.06889 0.00001 -0.00005 0.00002 -0.00003 2.06886 R13 2.05571 0.00000 0.00000 -0.00000 0.00000 2.05572 R14 2.06606 0.00000 0.00005 0.00000 0.00005 2.06612 R15 2.06091 0.00000 -0.00000 0.00000 0.00000 2.06091 R16 2.06075 0.00001 0.00001 0.00000 0.00002 2.06077 R17 2.06408 0.00000 -0.00002 0.00002 0.00000 2.06408 R18 3.05813 -0.00000 0.00029 -0.00021 0.00008 3.05821 R19 1.93457 -0.00001 0.00001 -0.00002 -0.00001 1.93456 R20 2.01661 0.00001 -0.00004 0.00006 0.00002 2.01663 R21 1.92977 0.00000 -0.00001 0.00000 -0.00001 1.92977 R22 1.92942 -0.00000 0.00000 -0.00000 0.00000 1.92942 A1 1.86302 -0.00000 -0.00013 0.00012 -0.00000 1.86301 A2 1.82357 0.00001 0.00017 -0.00019 -0.00002 1.82356 A3 1.93008 0.00000 0.00003 0.00000 0.00004 1.93012 A4 1.92393 -0.00000 -0.00009 0.00008 -0.00001 1.92392 A5 1.93645 0.00001 0.00006 -0.00002 0.00004 1.93649 A6 1.87496 -0.00000 -0.00011 0.00013 0.00002 1.87497 A7 1.96867 -0.00000 -0.00005 -0.00001 -0.00006 1.96861 A8 1.74087 0.00000 -0.00022 0.00025 0.00003 1.74090 A9 1.78496 -0.00001 0.00010 -0.00012 -0.00002 1.78493 A10 1.82409 -0.00000 -0.00001 0.00002 0.00000 1.82410 A11 1.92999 -0.00001 0.00029 -0.00009 0.00020 1.93020 A12 1.93587 0.00001 -0.00009 0.00013 0.00004 1.93590 A13 1.85363 0.00000 0.00005 -0.00011 -0.00006 1.85357 A14 1.95526 -0.00000 -0.00005 -0.00004 -0.00009 1.95517 A15 1.95894 0.00000 -0.00016 0.00007 -0.00009 1.95885 A16 2.04778 -0.00001 0.00004 0.00001 0.00005 2.04783 A17 2.09190 0.00003 -0.00006 0.00005 -0.00002 2.09189 A18 2.14322 -0.00002 0.00002 -0.00005 -0.00003 2.14319 A19 1.91612 0.00000 0.00027 0.00004 0.00031 1.91643 A20 1.92417 0.00000 0.00008 -0.00003 0.00005 1.92422 A21 1.90955 0.00000 -0.00028 0.00003 -0.00026 1.90929 A22 1.91871 -0.00000 0.00024 -0.00001 0.00023 1.91894 A23 1.85508 -0.00000 -0.00017 -0.00001 -0.00017 1.85491 A24 1.93902 -0.00000 -0.00015 -0.00001 -0.00016 1.93885 A25 1.89301 -0.00001 -0.00003 -0.00002 -0.00005 1.89296 A26 1.92222 0.00001 0.00010 0.00003 0.00013 1.92235 A27 1.93668 -0.00001 -0.00009 0.00002 -0.00006 1.93662 A28 1.89566 -0.00000 -0.00002 0.00000 -0.00002 1.89564 A29 1.91021 0.00000 0.00008 -0.00002 0.00006 1.91027 A30 1.90555 -0.00000 -0.00003 -0.00002 -0.00005 1.90550 A31 2.27663 -0.00001 -0.00016 -0.00017 -0.00033 2.27630 A32 1.84945 0.00001 -0.00005 0.00009 0.00004 1.84949 A33 1.91415 -0.00000 0.00002 0.00002 0.00005 1.91420 A34 1.92649 -0.00000 0.00006 -0.00004 0.00002 1.92651 A35 1.92480 -0.00000 -0.00002 0.00001 -0.00001 1.92479 A36 1.93975 -0.00000 -0.00001 -0.00005 -0.00005 1.93970 A37 1.90856 -0.00000 -0.00000 -0.00004 -0.00004 1.90853 A38 3.08725 0.00000 -0.00040 0.00031 -0.00008 3.08717 A39 3.14197 0.00000 -0.00003 -0.00026 -0.00029 3.14168 D1 0.42187 0.00000 0.00040 -0.00007 0.00033 0.42220 D2 -1.66274 -0.00001 0.00022 0.00006 0.00028 -1.66246 D3 2.43149 0.00000 0.00032 0.00001 0.00034 2.43182 D4 0.08876 -0.00000 -0.00035 -0.00001 -0.00036 0.08840 D5 2.07667 0.00000 -0.00017 -0.00017 -0.00034 2.07633 D6 -2.02152 0.00000 -0.00024 -0.00005 -0.00028 -2.02180 D7 -0.75035 -0.00001 -0.00025 0.00006 -0.00019 -0.75054 D8 1.32996 -0.00000 -0.00008 -0.00006 -0.00014 1.32983 D9 -2.79403 -0.00001 -0.00018 0.00000 -0.00018 -2.79421 D10 0.79823 0.00000 -0.00004 -0.00003 -0.00007 0.79816 D11 -0.55025 0.00000 0.00016 0.00012 0.00028 -0.54997 D12 -2.59158 0.00001 -0.00018 0.00026 0.00008 -2.59151 D13 1.54709 0.00000 0.00002 0.00026 0.00028 1.54738 D14 0.82375 0.00000 -0.00218 0.00003 -0.00215 0.82160 D15 -2.34258 0.00000 -0.00212 -0.00002 -0.00214 -2.34472 D16 2.79288 -0.00000 -0.00204 -0.00005 -0.00209 2.79079 D17 -0.37345 -0.00000 -0.00197 -0.00010 -0.00207 -0.37552 D18 -1.34813 -0.00000 -0.00216 -0.00013 -0.00229 -1.35041 D19 1.76873 -0.00000 -0.00210 -0.00018 -0.00228 1.76645 D20 1.12015 0.00000 -0.00065 0.00004 -0.00062 1.11954 D21 -0.95221 -0.00000 -0.00066 0.00003 -0.00064 -0.95285 D22 -3.06426 0.00000 -0.00063 0.00002 -0.00061 -3.06487 D23 -0.91074 0.00000 -0.00055 -0.00004 -0.00059 -0.91133 D24 -2.98311 0.00000 -0.00056 -0.00005 -0.00061 -2.98372 D25 1.18803 0.00000 -0.00053 -0.00006 -0.00059 1.18744 D26 -2.99442 -0.00000 -0.00046 0.00008 -0.00039 -2.99480 D27 1.21641 -0.00000 -0.00047 0.00007 -0.00041 1.21600 D28 -0.89564 -0.00000 -0.00044 0.00006 -0.00039 -0.89602 D29 1.03987 0.00000 -0.00331 0.00001 -0.00331 1.03656 D30 -3.12698 0.00000 -0.00279 -0.00000 -0.00279 -3.12977 D31 -0.98962 -0.00000 -0.00311 -0.00002 -0.00313 -0.99275 D32 -2.07620 0.00000 -0.00338 0.00005 -0.00332 -2.07952 D33 0.04013 0.00000 -0.00285 0.00004 -0.00280 0.03733 D34 2.17750 -0.00000 -0.00317 0.00002 -0.00315 2.17435 D35 0.12893 0.00000 0.00137 -0.00001 0.00136 0.13029 D36 -3.03880 0.00000 0.00143 -0.00006 0.00137 -3.03743 D37 -0.04964 0.00000 0.00036 -0.00001 0.00036 -0.04929 D38 2.00489 0.00000 0.00025 0.00013 0.00038 2.00526 D39 -2.13894 -0.00000 0.00039 -0.00011 0.00028 -2.13866 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.007738 0.001800 NO RMS Displacement 0.001989 0.001200 NO Predicted change in Energy=-1.995906D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 20:07:26 2024, MaxMem= 262144000 cpu: 95.4 elap: 95.8 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.114894 1.171353 0.627987 2 6 0 -0.052996 2.035246 1.009479 3 8 0 0.869486 1.957685 -0.062918 4 8 0 0.846902 0.525517 -0.303568 5 6 0 -0.570127 0.232895 -0.285039 6 6 0 -0.706336 -1.202872 0.266031 7 6 0 -2.030029 -1.599649 0.820397 8 6 0 -1.200347 0.383455 -1.657535 9 8 0 0.245471 -1.969153 0.210832 10 7 0 2.785604 -1.475306 -0.503704 11 1 0 0.403464 1.694528 1.943636 12 1 0 -0.405468 3.064678 1.062871 13 1 0 -0.940811 1.367061 -2.050652 14 1 0 -2.286030 0.314263 -1.581876 15 1 0 -0.838360 -0.388287 -2.340485 16 1 0 -2.799290 -1.505569 0.047117 17 1 0 -1.993777 -2.623876 1.185140 18 1 0 -2.311585 -0.907545 1.618592 19 1 0 2.783915 -0.488253 -0.775244 20 1 0 1.780926 -1.705428 -0.227153 21 1 0 3.411783 -1.612138 0.291285 22 1 0 3.095658 -2.057880 -1.282758 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.421083 0.000000 3 O 2.243531 1.416695 0.000000 4 O 2.265732 2.193898 1.452421 0.000000 5 C 1.418129 2.278524 2.257593 1.447047 0.000000 6 C 2.436159 3.385997 3.546906 2.392556 1.543910 7 C 2.924541 4.142085 4.673549 3.749182 2.590660 8 C 2.419028 3.340328 3.050444 2.458584 1.517758 9 O 3.447809 4.094158 3.985523 2.617195 2.400022 10 N 4.847618 4.761443 3.956163 2.793190 3.771829 11 H 2.076067 1.094118 2.076702 2.571605 2.837472 12 H 2.068113 1.089412 2.029370 3.143712 3.140537 13 H 2.691414 3.255624 2.752653 2.637501 2.130992 14 H 2.643795 3.829274 3.868507 3.390274 2.152377 15 H 3.364635 4.208630 3.688853 2.797173 2.163948 16 H 3.215665 4.583190 5.046400 4.188437 2.846357 17 H 3.935303 5.050238 5.544964 4.494929 3.514163 18 H 2.595223 3.759290 4.599591 3.965401 2.820831 19 H 4.463637 4.195396 3.186701 2.236566 3.465538 20 H 4.170480 4.345706 3.778372 2.419784 3.047605 21 H 5.324659 5.081722 4.396859 3.391465 4.426274 22 H 5.639826 5.649960 4.750643 3.562254 4.436335 6 7 8 9 10 6 C 0.000000 7 C 1.488931 0.000000 8 C 2.541768 3.280430 0.000000 9 O 1.223180 2.384534 3.334059 0.000000 10 N 3.586134 4.995901 4.546880 2.684534 0.000000 11 H 3.527171 4.246781 4.154462 4.055876 4.659603 12 H 4.351719 4.945092 3.901461 5.146761 5.766155 13 H 3.467932 4.269740 1.090587 4.201416 4.935409 14 H 2.865640 3.082128 1.090513 3.851790 5.485114 15 H 2.734027 3.588683 1.092264 3.191089 4.205769 16 H 2.126030 1.094794 3.005140 3.084198 5.612072 17 H 2.126386 1.087839 4.213594 2.528273 5.197488 18 H 2.119779 1.093341 3.692497 3.106015 5.550479 19 H 3.711709 5.191852 4.172847 3.099856 1.023723 20 H 2.585008 3.953723 3.911190 1.618334 1.067152 21 H 4.138483 5.467489 5.389993 3.187392 1.021190 22 H 4.193440 5.559308 4.955424 3.219045 1.021005 11 12 13 14 15 11 H 0.000000 12 H 1.818634 0.000000 13 H 4.227132 3.586435 0.000000 14 H 4.644108 4.253936 1.771368 0.000000 15 H 4.922798 4.867566 1.782062 1.778992 0.000000 16 H 4.908669 5.258259 4.013300 2.495765 3.285454 17 H 4.997068 5.907395 5.244679 4.046536 4.331614 18 H 3.774642 4.440795 4.529481 3.425852 4.256091 19 H 4.221776 5.116068 4.352291 5.196058 3.947259 20 H 4.262561 5.403553 4.491457 4.738624 3.614097 21 H 4.765951 6.085997 5.771080 6.299589 5.146624 22 H 5.633657 6.633284 5.349108 5.888896 4.402593 16 17 18 19 20 16 H 0.000000 17 H 1.787333 0.000000 18 H 1.750720 1.798520 0.000000 19 H 5.734403 5.588410 5.645385 0.000000 20 H 4.592771 4.133582 4.559828 1.669702 0.000000 21 H 6.216783 5.571594 5.917359 1.671771 1.713819 22 H 6.068280 5.684471 6.243346 1.678833 1.722511 21 22 21 H 0.000000 22 H 1.666202 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.64D-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 8 0 -1.702792 -0.022262 -0.409734 2 6 0 -1.627957 -1.342472 -0.930234 3 8 0 -0.782746 -2.032244 -0.026432 4 8 0 0.245761 -1.024918 0.165909 5 6 0 -0.534718 0.176478 0.369493 6 6 0 0.306913 1.338655 -0.200296 7 6 0 -0.410005 2.597597 -0.543823 8 6 0 -0.887233 0.385319 1.830899 9 8 0 1.516546 1.209201 -0.327577 10 7 0 3.032353 -0.985237 -0.021812 11 1 0 -1.200795 -1.335275 -1.937495 12 1 0 -2.606685 -1.819246 -0.890272 13 1 0 -1.346164 -0.528724 2.209431 14 1 0 -1.603169 1.201730 1.931541 15 1 0 0.004117 0.615230 2.418841 16 1 0 -0.902873 2.998840 0.347614 17 1 0 0.287029 3.330593 -0.944141 18 1 0 -1.205367 2.378295 -1.261249 19 1 0 2.372557 -1.707573 0.279699 20 1 0 2.458217 -0.093220 -0.137951 21 1 0 3.452964 -1.254004 -0.912699 22 1 0 3.767552 -0.861658 0.675800 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3813471 1.2300764 0.8310021 Leave Link 202 at Mon Aug 12 20:07:27 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.7421970903 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307208590 Hartrees. Nuclear repulsion after empirical dispersion term = 620.7114762313 Hartrees. Leave Link 301 at Mon Aug 12 20:07:28 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.35D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 20:07:40 2024, MaxMem= 262144000 cpu: 11.6 elap: 11.7 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 20:07:41 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000188 -0.000282 0.000521 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Aug 12 20:07:48 2024, MaxMem= 262144000 cpu: 6.6 elap: 6.6 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.276800838834 DIIS: error= 7.40D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.276800838834 IErMin= 1 ErrMin= 7.40D-05 ErrMax= 7.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.45D-06 BMatP= 4.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=3.63D-05 MaxDP=2.47D-03 OVMax= 5.78D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.62D-05 CP: 1.00D+00 E= -553.276807763579 Delta-E= -0.000006924745 Rises=F Damp=F DIIS: error= 1.08D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276807763579 IErMin= 2 ErrMin= 1.08D-05 ErrMax= 1.08D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.65D-08 BMatP= 4.45D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.572D-01 0.106D+01 Coeff: -0.572D-01 0.106D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=3.24D-06 MaxDP=1.39D-04 DE=-6.92D-06 OVMax= 1.05D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 3.20D-06 CP: 1.00D+00 1.01D+00 E= -553.276807791402 Delta-E= -0.000000027823 Rises=F Damp=F DIIS: error= 1.35D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -553.276807791402 IErMin= 2 ErrMin= 1.08D-05 ErrMax= 1.35D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.72D-08 BMatP= 5.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-01 0.621D+00 0.418D+00 Coeff: -0.397D-01 0.621D+00 0.418D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=1.04D-04 DE=-2.78D-08 OVMax= 8.73D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 1.20D-06 CP: 1.00D+00 1.01D+00 8.84D-01 E= -553.276807840250 Delta-E= -0.000000048848 Rises=F Damp=F DIIS: error= 4.79D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276807840250 IErMin= 4 ErrMin= 4.79D-06 ErrMax= 4.79D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-09 BMatP= 5.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.970D-02 0.132D+00 0.260D+00 0.617D+00 Coeff: -0.970D-02 0.132D+00 0.260D+00 0.617D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.72D-07 MaxDP=6.31D-05 DE=-4.88D-08 OVMax= 2.69D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.69D-07 CP: 1.00D+00 1.02D+00 8.41D-01 6.15D-01 E= -553.276807846674 Delta-E= -0.000000006424 Rises=F Damp=F DIIS: error= 7.56D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276807846674 IErMin= 5 ErrMin= 7.56D-07 ErrMax= 7.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.68D-10 BMatP= 8.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-02 0.170D-01 0.872D-01 0.282D+00 0.616D+00 Coeff: -0.178D-02 0.170D-01 0.872D-01 0.282D+00 0.616D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.58D-07 MaxDP=1.45D-05 DE=-6.42D-09 OVMax= 3.71D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 8.09D-08 CP: 1.00D+00 1.02D+00 8.63D-01 6.56D-01 8.18D-01 E= -553.276807846938 Delta-E= -0.000000000264 Rises=F Damp=F DIIS: error= 2.77D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276807846938 IErMin= 6 ErrMin= 2.77D-07 ErrMax= 2.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.74D-11 BMatP= 3.68D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-03-0.687D-02 0.176D-01 0.850D-01 0.336D+00 0.569D+00 Coeff: 0.134D-03-0.687D-02 0.176D-01 0.850D-01 0.336D+00 0.569D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.66D-08 MaxDP=4.19D-06 DE=-2.64D-10 OVMax= 1.38D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.98D-08 CP: 1.00D+00 1.02D+00 8.71D-01 6.74D-01 8.21D-01 CP: 5.85D-01 E= -553.276807846983 Delta-E= -0.000000000045 Rises=F Damp=F DIIS: error= 1.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -553.276807846983 IErMin= 7 ErrMin= 1.06D-07 ErrMax= 1.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.51D-12 BMatP= 5.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D-03-0.571D-02 0.230D-02 0.226D-01 0.133D+00 0.324D+00 Coeff-Com: 0.523D+00 Coeff: 0.240D-03-0.571D-02 0.230D-02 0.226D-01 0.133D+00 0.324D+00 Coeff: 0.523D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.56D-08 MaxDP=1.12D-06 DE=-4.48D-11 OVMax= 5.31D-07 Cycle 8 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.02D+00 8.72D-01 6.72D-01 8.27D-01 CP: 6.40D-01 6.94D-01 E= -553.276807846992 Delta-E= -0.000000000009 Rises=F Damp=F DIIS: error= 2.28D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -553.276807846992 IErMin= 8 ErrMin= 2.28D-08 ErrMax= 2.28D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.17D-13 BMatP= 6.51D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.823D-04-0.156D-02-0.835D-03-0.115D-03 0.170D-01 0.721D-01 Coeff-Com: 0.218D+00 0.695D+00 Coeff: 0.823D-04-0.156D-02-0.835D-03-0.115D-03 0.170D-01 0.721D-01 Coeff: 0.218D+00 0.695D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=5.40D-09 MaxDP=5.50D-07 DE=-8.87D-12 OVMax= 1.89D-07 SCF Done: E(RB3LYP) = -553.276807847 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0036 KE= 5.512738466884D+02 PE=-2.525603005113D+03 EE= 8.003408743462D+02 Leave Link 502 at Mon Aug 12 20:10:16 2024, MaxMem= 262144000 cpu: 147.3 elap: 147.9 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 20:10:20 2024, MaxMem= 262144000 cpu: 4.2 elap: 4.2 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 20:10:21 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 20:11:08 2024, MaxMem= 262144000 cpu: 46.3 elap: 46.5 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.69361088D+00-6.15721997D-01-8.66872067D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000008435 -0.000013675 -0.000002703 2 6 0.000007520 -0.000006395 -0.000000647 3 8 0.000005447 0.000008237 -0.000006545 4 8 -0.000005408 0.000003879 0.000004031 5 6 0.000001471 0.000005964 -0.000005379 6 6 0.000002240 0.000013247 -0.000005431 7 6 -0.000005134 -0.000001058 0.000001154 8 6 -0.000002056 -0.000000350 0.000006527 9 8 0.000005000 -0.000010264 0.000003413 10 7 -0.000002051 0.000006716 -0.000005216 11 1 -0.000003488 0.000001232 -0.000001305 12 1 -0.000000428 0.000001993 -0.000004040 13 1 0.000000975 -0.000000236 -0.000001804 14 1 -0.000000955 -0.000003194 -0.000000008 15 1 0.000000007 -0.000002546 0.000000232 16 1 0.000000716 -0.000000819 0.000000541 17 1 0.000002252 0.000000207 0.000003623 18 1 0.000000139 -0.000001279 0.000004445 19 1 0.000002812 -0.000003714 -0.000000371 20 1 -0.000004546 -0.000001086 0.000005575 21 1 0.000002190 0.000001496 0.000003296 22 1 0.000001733 0.000001646 0.000000611 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013675 RMS 0.000004494 Leave Link 716 at Mon Aug 12 20:11:08 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000010317 RMS 0.000002969 Search for a local minimum. Step number 27 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .29694D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.03D-07 DEPred=-2.00D-08 R= 5.16D+00 Trust test= 5.16D+00 RLast= 9.69D-03 DXMaxT set to 2.34D-01 ITU= 0 0 -1 1 1 0 0 1 1 1 1 1 0 0 1 1 1 1 1 1 ITU= 1 1 -1 1 1 0 0 Eigenvalues --- 0.00007 0.00149 0.00184 0.00271 0.00591 Eigenvalues --- 0.01609 0.01826 0.02261 0.02347 0.02877 Eigenvalues --- 0.04256 0.05573 0.05683 0.05879 0.07222 Eigenvalues --- 0.07416 0.08307 0.09025 0.09494 0.09997 Eigenvalues --- 0.10295 0.10371 0.11566 0.11961 0.13189 Eigenvalues --- 0.15764 0.15890 0.15963 0.16023 0.16106 Eigenvalues --- 0.16254 0.16342 0.16563 0.17049 0.17930 Eigenvalues --- 0.20459 0.24934 0.28263 0.28874 0.30006 Eigenvalues --- 0.32457 0.33097 0.34270 0.34586 0.34781 Eigenvalues --- 0.35042 0.35083 0.35147 0.35266 0.35629 Eigenvalues --- 0.35687 0.36527 0.42635 0.43330 0.43599 Eigenvalues --- 0.44163 0.44772 0.45407 0.61820 0.98060 Eigenvalue 1 is 6.65D-05 Eigenvector: D32 D29 D34 D31 D33 1 0.36753 0.36296 0.34484 0.34027 0.31053 D30 D18 D19 D14 D15 1 0.30596 0.22105 0.21641 0.21379 0.20914 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 27 26 25 24 23 22 21 20 19 18 RFO step: Lambda=-3.17475575D-09. NNeg= 0 NGDIIS=10 SimSw= 2.50D-03 Rises=F DC= -1.03D-07 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.3100770931D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 1.09D-05 Info= 0 Equed=N FErr= 2.12D-15 BErr= 6.78D-17 RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.41865 -0.41865 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00078820 RMS(Int)= 0.00000056 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 3.60D-03 DCOld= 1.00D+10 DXMaxT= 2.34D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68546 0.00001 -0.00001 0.00004 0.00003 2.68549 R2 2.67988 -0.00001 -0.00001 -0.00002 -0.00004 2.67984 R3 2.67717 0.00000 -0.00003 0.00003 0.00000 2.67717 R4 2.06758 -0.00000 0.00000 -0.00001 -0.00001 2.06758 R5 2.05869 0.00000 0.00000 0.00000 0.00001 2.05870 R6 2.74468 -0.00000 -0.00001 -0.00000 -0.00001 2.74467 R7 2.73452 0.00000 0.00009 -0.00007 0.00002 2.73455 R8 2.91757 -0.00000 -0.00003 0.00000 -0.00003 2.91754 R9 2.86815 -0.00001 -0.00000 -0.00001 -0.00001 2.86814 R10 2.81367 0.00001 -0.00001 0.00001 0.00001 2.81368 R11 2.31148 0.00001 0.00002 -0.00000 0.00002 2.31149 R12 2.06886 0.00000 -0.00001 -0.00001 -0.00002 2.06884 R13 2.05572 0.00000 0.00000 -0.00000 -0.00000 2.05572 R14 2.06612 0.00000 0.00002 0.00001 0.00003 2.06615 R15 2.06091 0.00000 0.00000 0.00001 0.00001 2.06092 R16 2.06077 0.00000 0.00001 -0.00000 0.00000 2.06078 R17 2.06408 0.00000 0.00000 0.00000 0.00000 2.06408 R18 3.05821 -0.00000 0.00003 -0.00002 0.00001 3.05822 R19 1.93456 -0.00000 -0.00001 -0.00000 -0.00001 1.93455 R20 2.01663 0.00000 0.00001 0.00000 0.00001 2.01663 R21 1.92977 0.00000 -0.00000 0.00001 0.00001 1.92978 R22 1.92942 -0.00000 0.00000 -0.00000 -0.00000 1.92942 A1 1.86301 -0.00000 -0.00000 -0.00001 -0.00001 1.86300 A2 1.82356 0.00001 -0.00001 0.00003 0.00003 1.82358 A3 1.93012 -0.00000 0.00002 -0.00004 -0.00003 1.93010 A4 1.92392 -0.00000 -0.00000 0.00002 0.00001 1.92393 A5 1.93649 0.00000 0.00001 0.00002 0.00004 1.93653 A6 1.87497 -0.00000 0.00001 -0.00005 -0.00004 1.87493 A7 1.96861 0.00000 -0.00003 0.00002 -0.00001 1.96860 A8 1.74090 -0.00001 0.00001 -0.00003 -0.00002 1.74087 A9 1.78493 0.00001 -0.00001 -0.00001 -0.00002 1.78491 A10 1.82410 0.00000 0.00000 -0.00001 -0.00001 1.82409 A11 1.93020 -0.00001 0.00008 -0.00009 -0.00000 1.93020 A12 1.93590 0.00000 0.00002 0.00001 0.00002 1.93593 A13 1.85357 0.00000 -0.00003 0.00003 0.00001 1.85358 A14 1.95517 -0.00000 -0.00004 0.00004 0.00000 1.95517 A15 1.95885 0.00000 -0.00004 0.00001 -0.00003 1.95883 A16 2.04783 -0.00000 0.00002 -0.00000 0.00002 2.04785 A17 2.09189 0.00001 -0.00001 0.00002 0.00001 2.09190 A18 2.14319 -0.00001 -0.00001 -0.00001 -0.00003 2.14316 A19 1.91643 -0.00000 0.00013 0.00002 0.00015 1.91658 A20 1.92422 -0.00000 0.00002 -0.00002 0.00000 1.92422 A21 1.90929 0.00000 -0.00011 -0.00002 -0.00012 1.90917 A22 1.91894 0.00000 0.00010 0.00004 0.00014 1.91907 A23 1.85491 0.00000 -0.00007 0.00001 -0.00006 1.85485 A24 1.93885 -0.00000 -0.00007 -0.00003 -0.00010 1.93875 A25 1.89296 -0.00000 -0.00002 0.00002 -0.00001 1.89295 A26 1.92235 0.00000 0.00005 -0.00003 0.00002 1.92237 A27 1.93662 -0.00000 -0.00003 0.00001 -0.00002 1.93660 A28 1.89564 0.00000 -0.00001 0.00002 0.00001 1.89565 A29 1.91027 0.00000 0.00002 -0.00002 0.00001 1.91028 A30 1.90550 -0.00000 -0.00002 0.00000 -0.00002 1.90548 A31 2.27630 -0.00000 -0.00014 0.00005 -0.00009 2.27620 A32 1.84949 0.00000 0.00002 0.00000 0.00002 1.84951 A33 1.91420 -0.00000 0.00002 -0.00002 0.00000 1.91421 A34 1.92651 -0.00000 0.00001 -0.00001 -0.00000 1.92651 A35 1.92479 -0.00000 -0.00001 -0.00001 -0.00002 1.92477 A36 1.93970 0.00000 -0.00002 0.00003 0.00001 1.93971 A37 1.90853 -0.00000 -0.00002 0.00000 -0.00001 1.90852 A38 3.08717 0.00000 -0.00003 -0.00012 -0.00016 3.08701 A39 3.14168 0.00000 -0.00012 0.00010 -0.00002 3.14166 D1 0.42220 0.00000 0.00014 -0.00026 -0.00013 0.42208 D2 -1.66246 -0.00000 0.00012 -0.00029 -0.00017 -1.66263 D3 2.43182 0.00000 0.00014 -0.00029 -0.00015 2.43167 D4 0.08840 -0.00000 -0.00015 0.00032 0.00017 0.08857 D5 2.07633 -0.00000 -0.00014 0.00032 0.00018 2.07651 D6 -2.02180 -0.00000 -0.00012 0.00028 0.00016 -2.02164 D7 -0.75054 -0.00000 -0.00008 0.00011 0.00003 -0.75051 D8 1.32983 0.00000 -0.00006 0.00009 0.00003 1.32986 D9 -2.79421 -0.00000 -0.00007 0.00009 0.00002 -2.79419 D10 0.79816 -0.00000 -0.00003 0.00010 0.00007 0.79823 D11 -0.54997 -0.00000 0.00012 -0.00027 -0.00016 -0.55013 D12 -2.59151 0.00000 0.00003 -0.00019 -0.00015 -2.59166 D13 1.54738 -0.00000 0.00012 -0.00025 -0.00013 1.54725 D14 0.82160 -0.00000 -0.00090 0.00015 -0.00075 0.82084 D15 -2.34472 0.00000 -0.00089 0.00025 -0.00064 -2.34536 D16 2.79079 -0.00000 -0.00087 0.00011 -0.00076 2.79003 D17 -0.37552 -0.00000 -0.00087 0.00022 -0.00065 -0.37617 D18 -1.35041 0.00000 -0.00096 0.00019 -0.00076 -1.35118 D19 1.76645 0.00000 -0.00095 0.00030 -0.00065 1.76580 D20 1.11954 0.00000 -0.00026 0.00019 -0.00007 1.11947 D21 -0.95285 0.00000 -0.00027 0.00018 -0.00009 -0.95294 D22 -3.06487 0.00000 -0.00026 0.00019 -0.00007 -3.06494 D23 -0.91133 0.00000 -0.00025 0.00017 -0.00008 -0.91141 D24 -2.98372 -0.00000 -0.00026 0.00016 -0.00010 -2.98382 D25 1.18744 0.00000 -0.00025 0.00017 -0.00008 1.18736 D26 -2.99480 -0.00000 -0.00016 0.00009 -0.00007 -2.99487 D27 1.21600 -0.00000 -0.00017 0.00008 -0.00009 1.21591 D28 -0.89602 -0.00000 -0.00016 0.00009 -0.00007 -0.89610 D29 1.03656 0.00000 -0.00138 -0.00027 -0.00166 1.03490 D30 -3.12977 0.00000 -0.00117 -0.00022 -0.00138 -3.13116 D31 -0.99275 -0.00000 -0.00131 -0.00028 -0.00159 -0.99434 D32 -2.07952 -0.00000 -0.00139 -0.00038 -0.00177 -2.08130 D33 0.03733 -0.00000 -0.00117 -0.00033 -0.00150 0.03583 D34 2.17435 -0.00000 -0.00132 -0.00039 -0.00171 2.17264 D35 0.13029 0.00000 0.00057 -0.00016 0.00041 0.13070 D36 -3.03743 0.00000 0.00058 -0.00005 0.00053 -3.03690 D37 -0.04929 -0.00000 0.00015 -0.00015 -0.00000 -0.04929 D38 2.00526 -0.00000 0.00016 -0.00020 -0.00004 2.00522 D39 -2.13866 -0.00000 0.00012 -0.00012 -0.00000 -2.13867 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.003598 0.001800 NO RMS Displacement 0.000788 0.001200 YES Predicted change in Energy=-3.625599D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 20:12:39 2024, MaxMem= 262144000 cpu: 90.6 elap: 90.9 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.115182 1.171236 0.627756 2 6 0 -0.053500 2.035347 1.009415 3 8 0 0.869327 1.957753 -0.062683 4 8 0 0.846974 0.525548 -0.303117 5 6 0 -0.570053 0.232821 -0.285069 6 6 0 -0.706355 -1.202936 0.265958 7 6 0 -2.029922 -1.599502 0.820787 8 6 0 -1.199814 0.383292 -1.657780 9 8 0 0.245312 -1.969386 0.210477 10 7 0 2.785466 -1.475366 -0.503889 11 1 0 0.402685 1.694854 1.943785 12 1 0 -0.406109 3.064751 1.062507 13 1 0 -0.940277 1.366939 -2.050803 14 1 0 -2.285516 0.313926 -1.582527 15 1 0 -0.837468 -0.388405 -2.340592 16 1 0 -2.799839 -1.503665 0.048390 17 1 0 -1.994125 -2.624226 1.184175 18 1 0 -2.310192 -0.908283 1.620223 19 1 0 2.783756 -0.488201 -0.775000 20 1 0 1.780793 -1.705652 -0.227438 21 1 0 3.411639 -1.612531 0.291051 22 1 0 3.095559 -2.057590 -1.283190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.421098 0.000000 3 O 2.243567 1.416695 0.000000 4 O 2.265722 2.193874 1.452419 0.000000 5 C 1.418110 2.278511 2.257579 1.447059 0.000000 6 C 2.436130 3.386063 3.546933 2.392558 1.543893 7 C 2.924208 4.141732 4.673353 3.749070 2.590664 8 C 2.419028 3.340247 3.050345 2.458595 1.517754 9 O 3.447981 4.094566 3.985779 2.617341 2.400022 10 N 4.847698 4.761819 3.956332 2.793156 3.771644 11 H 2.076061 1.094114 2.076725 2.571621 2.837525 12 H 2.068138 1.089415 2.029343 3.143676 3.140488 13 H 2.691388 3.255468 2.752516 2.637538 2.130987 14 H 2.643864 3.829276 3.868479 3.390305 2.152392 15 H 3.364625 4.208530 3.688696 2.797134 2.163934 16 H 3.213849 4.581544 5.045446 4.188139 2.845790 17 H 3.935438 5.050563 5.545137 4.494993 3.514168 18 H 2.595657 3.759082 4.599530 3.965199 2.821407 19 H 4.463538 4.195527 3.186711 2.236400 3.465248 20 H 4.170673 4.346206 3.778684 2.419917 3.047537 21 H 5.324926 5.082346 4.397205 3.391449 4.426185 22 H 5.639802 5.650197 4.750655 3.562201 4.436095 6 7 8 9 10 6 C 0.000000 7 C 1.488936 0.000000 8 C 2.541729 3.280830 0.000000 9 O 1.223190 2.384530 3.333747 0.000000 10 N 3.586041 4.995812 4.546265 2.684540 0.000000 11 H 3.527359 4.246349 4.154452 4.056572 4.660370 12 H 4.351757 4.944740 3.901302 5.147120 5.766491 13 H 3.467904 4.270026 1.090591 4.201199 4.934855 14 H 2.865575 3.082605 1.090516 3.851425 5.484513 15 H 2.734000 3.589293 1.092265 3.190591 4.204832 16 H 2.126135 1.094785 3.005279 3.084820 5.612614 17 H 2.126392 1.087839 4.213408 2.528237 5.197492 18 H 2.119705 1.093358 3.694105 3.105467 5.549700 19 H 3.711511 5.191630 4.172245 3.099802 1.023718 20 H 2.584969 3.953681 3.910701 1.618341 1.067157 21 H 4.138389 5.467300 5.389503 3.187391 1.021194 22 H 4.193428 5.559417 4.954638 3.219119 1.021005 11 12 13 14 15 11 H 0.000000 12 H 1.818630 0.000000 13 H 4.227032 3.586168 0.000000 14 H 4.644165 4.253871 1.771380 0.000000 15 H 4.922787 4.867386 1.782072 1.778982 0.000000 16 H 4.907057 5.256311 4.013097 2.495607 3.286630 17 H 4.997615 5.907712 5.244528 4.046269 4.331367 18 H 3.773688 4.440898 4.530975 3.428121 4.257611 19 H 4.222205 5.116164 4.351740 5.195482 3.946429 20 H 4.263430 5.404003 4.491068 4.738126 3.613288 21 H 4.766984 6.086650 5.770675 6.299136 5.145769 22 H 5.634338 6.633426 5.348326 5.888094 4.401474 16 17 18 19 20 16 H 0.000000 17 H 1.787412 0.000000 18 H 1.750684 1.798471 0.000000 19 H 5.734603 5.588302 5.644632 0.000000 20 H 4.593372 4.133574 4.559146 1.669714 0.000000 21 H 6.217169 5.571668 5.916250 1.671771 1.713814 22 H 6.069238 5.684527 6.242824 1.678827 1.722521 21 22 21 H 0.000000 22 H 1.666199 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.73D-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 8 0 -1.702939 -0.021260 -0.409223 2 6 0 -1.629086 -1.341431 -0.930005 3 8 0 -0.783820 -2.031865 -0.026760 4 8 0 0.245312 -1.025126 0.165289 5 6 0 -0.534468 0.176616 0.369595 6 6 0 0.307520 1.338543 -0.200131 7 6 0 -0.409025 2.597643 -0.543878 8 6 0 -0.886261 0.385169 1.831211 9 8 0 1.517138 1.208767 -0.327312 10 7 0 3.031901 -0.986489 -0.022186 11 1 0 -1.202451 -1.334254 -1.937485 12 1 0 -2.608050 -1.817694 -0.889633 13 1 0 -1.345577 -0.528738 2.209617 14 1 0 -1.601659 1.201981 1.932451 15 1 0 0.005476 0.614352 2.418852 16 1 0 -0.903404 2.998299 0.346975 17 1 0 0.288492 3.330925 -0.942825 18 1 0 -1.203247 2.378608 -1.262674 19 1 0 2.371680 -1.708596 0.278925 20 1 0 2.458271 -0.094105 -0.138048 21 1 0 3.452499 -1.255104 -0.913130 22 1 0 3.767072 -0.863608 0.675578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3814629 1.2299975 0.8310116 Leave Link 202 at Mon Aug 12 20:12:40 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/g16/l301.exe) Standard basis: 6-311++G(d,p) (5D, 7F) Ernie: Thresh= 0.10000D-02 Tol= 0.10000D-05 Strict=F. There are 314 symmetry adapted cartesian basis functions of A symmetry. There are 304 symmetry adapted basis functions of A symmetry. 304 basis functions, 468 primitive gaussians, 314 cartesian basis functions 40 alpha electrons 40 beta electrons nuclear repulsion energy 620.7435618311 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=141 NAtoms= 22 NActive= 22 NUniq= 22 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. R6Disp: Grimme-D3(BJ) Dispersion energy= -0.0307210795 Hartrees. Nuclear repulsion after empirical dispersion term = 620.7128407517 Hartrees. Leave Link 301 at Mon Aug 12 20:12:41 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 NBasis= 304 RedAO= T EigKep= 1.35D-05 NBF= 304 NBsUse= 304 1.00D-06 EigRej= -1.00D+00 NBFU= 304 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= 314 314 314 314 314 MxSgAt= 22 MxSgA2= 22. Leave Link 302 at Mon Aug 12 20:12:53 2024, MaxMem= 262144000 cpu: 11.7 elap: 11.7 (Enter /gpfs01/software/gaussian_avx2/g16/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Mon Aug 12 20:12:54 2024, MaxMem= 262144000 cpu: 1.7 elap: 1.7 (Enter /gpfs01/software/gaussian_avx2/g16/l401.exe) Initial guess from the checkpoint file: "unsubs-gfn2-03.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000074 -0.000082 0.000228 Ang= -0.03 deg. Guess basis will be translated and rotated to current coordinates. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Mon Aug 12 20:13:01 2024, MaxMem= 262144000 cpu: 6.6 elap: 6.6 (Enter /gpfs01/software/gaussian_avx2/g16/l502.exe) Integral symmetry usage will be decided dynamically. Closed shell SCF: Using DIIS extrapolation, IDIIS= 1040. NGot= 262144000 LenX= 261941134 LenY= 261842097 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= 940000000 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. E= -553.276806780784 DIIS: error= 3.88D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -553.276806780784 IErMin= 1 ErrMin= 3.88D-05 ErrMax= 3.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.80D-07 BMatP= 6.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.414 Goal= None Shift= 0.000 RMSDP=1.35D-05 MaxDP=1.25D-03 OVMax= 2.81D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.34D-05 CP: 1.00D+00 E= -553.276807867896 Delta-E= -0.000001087112 Rises=F Damp=F DIIS: error= 4.27D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -553.276807867896 IErMin= 2 ErrMin= 4.27D-06 ErrMax= 4.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.03D-09 BMatP= 6.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.612D-01 0.106D+01 Coeff: -0.612D-01 0.106D+01 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=1.36D-06 MaxDP=7.68D-05 DE=-1.09D-06 OVMax= 4.27D-05 Cycle 3 Pass 1 IDiag 1: RMSU= 1.28D-06 CP: 1.00D+00 1.03D+00 E= -553.276807872155 Delta-E= -0.000000004259 Rises=F Damp=F DIIS: error= 5.22D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -553.276807872155 IErMin= 2 ErrMin= 4.27D-06 ErrMax= 5.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-08 BMatP= 8.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-01 0.651D+00 0.392D+00 Coeff: -0.436D-01 0.651D+00 0.392D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.58D-07 MaxDP=8.30D-05 DE=-4.26D-09 OVMax= 2.89D-05 Cycle 4 Pass 1 IDiag 1: RMSU= 5.42D-07 CP: 1.00D+00 1.02D+00 8.31D-01 E= -553.276807880536 Delta-E= -0.000000008381 Rises=F Damp=F DIIS: error= 1.34D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -553.276807880536 IErMin= 4 ErrMin= 1.34D-06 ErrMax= 1.34D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.69D-10 BMatP= 8.03D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.101D-01 0.131D+00 0.219D+00 0.661D+00 Coeff: -0.101D-01 0.131D+00 0.219D+00 0.661D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.83D-07 MaxDP=3.98D-05 DE=-8.38D-09 OVMax= 6.61D-06 Cycle 5 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.00D+00 1.03D+00 8.13D-01 6.58D-01 E= -553.276807881123 Delta-E= -0.000000000587 Rises=F Damp=F DIIS: error= 2.59D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -553.276807881123 IErMin= 5 ErrMin= 2.59D-07 ErrMax= 2.59D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.06D-11 BMatP= 8.69D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.585D-02 0.724D-01 0.329D+00 0.594D+00 Coeff: -0.115D-02 0.585D-02 0.724D-01 0.329D+00 0.594D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=6.12D-08 MaxDP=6.11D-06 DE=-5.87D-10 OVMax= 1.64D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 3.01D-08 CP: 1.00D+00 1.03D+00 8.34D-01 7.04D-01 8.02D-01 E= -553.276807881174 Delta-E= -0.000000000050 Rises=F Damp=F DIIS: error= 7.56D-08 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -553.276807881174 IErMin= 6 ErrMin= 7.56D-08 ErrMax= 7.56D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-12 BMatP= 7.06D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.294D-03-0.877D-02 0.140D-01 0.940D-01 0.261D+00 0.639D+00 Coeff: 0.294D-03-0.877D-02 0.140D-01 0.940D-01 0.261D+00 0.639D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=2.03D-08 MaxDP=2.43D-06 DE=-5.05D-11 OVMax= 3.41D-07 Cycle 7 Pass 1 IDiag 1: RMSU= 8.46D-09 CP: 1.00D+00 1.03D+00 8.41D-01 7.23D-01 7.91D-01 CP: 6.72D-01 E= -553.276807881172 Delta-E= 0.000000000002 Rises=F Damp=F DIIS: error= 2.80D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 6 EnMin= -553.276807881174 IErMin= 7 ErrMin= 2.80D-08 ErrMax= 2.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-13 BMatP= 3.91D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.246D-03-0.543D-02 0.292D-02 0.294D-01 0.103D+00 0.346D+00 Coeff-Com: 0.525D+00 Coeff: 0.246D-03-0.543D-02 0.292D-02 0.294D-01 0.103D+00 0.346D+00 Coeff: 0.525D+00 Gap= 0.213 Goal= None Shift= 0.000 RMSDP=4.37D-09 MaxDP=4.00D-07 DE= 1.82D-12 OVMax= 1.59D-07 SCF Done: E(RB3LYP) = -553.276807881 A.U. after 7 cycles NFock= 7 Conv=0.44D-08 -V/T= 2.0036 KE= 5.512738049822D+02 PE=-2.525605536821D+03 EE= 8.003420832063D+02 Leave Link 502 at Mon Aug 12 20:15:10 2024, MaxMem= 262144000 cpu: 128.9 elap: 129.4 (Enter /gpfs01/software/gaussian_avx2/g16/l701.exe) ... and contract with generalized density number 0. Compute integral first derivatives. R6Disp: Adding Grimme-D3(BJ) dispersion energy 1st derivatives to the gradient. Leave Link 701 at Mon Aug 12 20:15:15 2024, MaxMem= 262144000 cpu: 4.1 elap: 4.2 (Enter /gpfs01/software/gaussian_avx2/g16/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Mon Aug 12 20:15:15 2024, MaxMem= 262144000 cpu: 0.7 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/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 Mon Aug 12 20:16:02 2024, MaxMem= 262144000 cpu: 46.4 elap: 46.6 (Enter /gpfs01/software/gaussian_avx2/g16/l716.exe) Dipole = 2.69307634D+00-6.17059008D-01-8.71266276D-02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000002232 -0.000002197 -0.000003074 2 6 0.000000085 0.000005582 0.000000614 3 8 0.000000076 0.000000319 -0.000000522 4 8 -0.000005850 -0.000002371 -0.000001938 5 6 0.000002959 0.000001927 -0.000001025 6 6 0.000006130 -0.000000884 0.000004082 7 6 -0.000005755 0.000000379 -0.000001773 8 6 -0.000000895 -0.000001011 0.000000043 9 8 0.000000522 0.000001813 0.000000200 10 7 0.000001240 -0.000002066 0.000001318 11 1 0.000000121 -0.000000087 -0.000002551 12 1 -0.000002069 -0.000000225 -0.000002071 13 1 -0.000000740 -0.000002504 -0.000001800 14 1 0.000001152 -0.000001702 0.000001091 15 1 -0.000000341 -0.000000824 -0.000000086 16 1 0.000002196 -0.000001617 0.000002761 17 1 0.000002364 0.000000552 0.000002084 18 1 0.000001972 -0.000000908 0.000001319 19 1 0.000000285 0.000001344 -0.000000716 20 1 -0.000003117 0.000001141 0.000000750 21 1 0.000001269 0.000002597 0.000001031 22 1 0.000000628 0.000000742 0.000000263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006130 RMS 0.000002133 Leave Link 716 at Mon Aug 12 20:16:03 2024, MaxMem= 262144000 cpu: 0.8 elap: 0.7 (Enter /gpfs01/software/gaussian_avx2/g16/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000005004 RMS 0.000001130 Search for a local minimum. Step number 28 out of a maximum of 110 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11302D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -3.42D-08 DEPred=-3.63D-09 R= 9.43D+00 Trust test= 9.43D+00 RLast= 4.40D-03 DXMaxT set to 2.34D-01 ITU= 0 0 0 -1 1 1 0 0 1 1 1 1 1 0 0 1 1 1 1 1 ITU= 1 1 1 -1 1 1 0 0 Eigenvalues --- 0.00006 0.00136 0.00193 0.00294 0.00568 Eigenvalues --- 0.01616 0.01861 0.02266 0.02399 0.02896 Eigenvalues --- 0.04227 0.05421 0.05618 0.05875 0.06986 Eigenvalues --- 0.07394 0.08300 0.08972 0.09725 0.09929 Eigenvalues --- 0.10273 0.10493 0.11724 0.11968 0.13567 Eigenvalues --- 0.15625 0.15836 0.15957 0.16022 0.16094 Eigenvalues --- 0.16234 0.16368 0.16883 0.17035 0.18134 Eigenvalues --- 0.20132 0.25052 0.28393 0.28908 0.30111 Eigenvalues --- 0.32720 0.33115 0.33897 0.34570 0.34722 Eigenvalues --- 0.35025 0.35076 0.35155 0.35234 0.35415 Eigenvalues --- 0.35962 0.36776 0.42752 0.43210 0.44047 Eigenvalues --- 0.44115 0.44854 0.45194 0.62263 0.98891 Eigenvalue 1 is 5.95D-05 Eigenvector: D32 D29 D34 D31 D33 1 -0.36681 -0.36310 -0.34490 -0.34119 -0.30992 D30 D18 D19 D14 D15 1 -0.30621 -0.22130 -0.21750 -0.21382 -0.21002 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 28 27 26 25 24 23 22 21 20 19 RFO step: Lambda=-4.89754055D-10. NNeg= 0 NGDIIS=10 SimSw= 2.50D-01 Rises=F DC= -3.42D-08 SmlDif= 1.00D-05 NRisDI= 0 DoIntr=F SqrtH=F CThrHd= 10.0 CDAdj= 3.0 RMS Error= 0.1157427161D-03 NUsed=10 OKEnD=F EnDIS=F InvSVX: RCond= 9.00D-10 Info= 0 Equed=N FErr= 4.71D-11 BErr= 4.29D-17 DIIS inversion failure, remove point 10. InvSVX: RCond= 1.49D-09 Info= 0 Equed=N FErr= 2.68D-11 BErr= 5.32D-17 DIIS inversion failure, remove point 9. InvSVX: RCond= 1.73D-09 Info= 0 Equed=N FErr= 1.12D-11 BErr= 8.83D-17 DIIS inversion failure, remove point 8. InvSVX: RCond= 2.15D-08 Info= 0 Equed=N FErr= 9.13D-13 BErr= 4.37D-17 DIIS inversion failure, remove point 7. InvSVX: RCond= 3.92D-08 Info= 0 Equed=N FErr= 1.50D-13 BErr= 1.10D-16 DIIS inversion failure, remove point 6. InvSVX: RCond= 1.75D-07 Info= 0 Equed=N FErr= 3.79D-14 BErr= 6.83D-17 RFO-DIIS uses 5 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.04156 0.00535 -0.18641 0.13421 0.00528 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00022826 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.00D-03 DCOld= 1.00D+10 DXMaxT= 2.34D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.68549 0.00000 -0.00000 0.00001 0.00001 2.68550 R2 2.67984 -0.00000 -0.00002 -0.00000 -0.00002 2.67982 R3 2.67717 0.00000 -0.00000 -0.00000 -0.00001 2.67716 R4 2.06758 -0.00000 0.00000 -0.00000 -0.00000 2.06758 R5 2.05870 -0.00000 -0.00000 0.00000 -0.00000 2.05869 R6 2.74467 0.00000 -0.00001 0.00001 0.00000 2.74468 R7 2.73455 -0.00001 0.00002 0.00000 0.00002 2.73456 R8 2.91754 0.00000 0.00001 -0.00001 -0.00000 2.91753 R9 2.86814 -0.00000 0.00000 -0.00000 -0.00000 2.86814 R10 2.81368 0.00000 -0.00000 0.00001 0.00001 2.81369 R11 2.31149 -0.00000 -0.00000 0.00001 0.00000 2.31150 R12 2.06884 -0.00000 -0.00001 -0.00000 -0.00001 2.06883 R13 2.05572 -0.00000 -0.00000 0.00000 -0.00000 2.05571 R14 2.06615 -0.00000 0.00000 0.00000 0.00001 2.06615 R15 2.06092 -0.00000 0.00000 0.00000 0.00000 2.06092 R16 2.06078 -0.00000 -0.00000 -0.00000 -0.00000 2.06077 R17 2.06408 -0.00000 -0.00000 0.00000 -0.00000 2.06408 R18 3.05822 -0.00000 0.00009 -0.00014 -0.00004 3.05818 R19 1.93455 0.00000 0.00000 -0.00000 -0.00000 1.93455 R20 2.01663 0.00000 -0.00002 0.00003 0.00001 2.01664 R21 1.92978 0.00000 0.00000 0.00000 0.00000 1.92978 R22 1.92942 0.00000 0.00000 -0.00000 -0.00000 1.92942 A1 1.86300 -0.00000 -0.00001 0.00001 -0.00000 1.86300 A2 1.82358 -0.00000 0.00000 -0.00001 -0.00001 1.82357 A3 1.93010 -0.00000 0.00000 -0.00001 -0.00000 1.93009 A4 1.92393 0.00000 -0.00001 0.00001 -0.00001 1.92393 A5 1.93653 -0.00000 -0.00000 -0.00001 -0.00001 1.93652 A6 1.87493 0.00000 0.00000 0.00001 0.00002 1.87495 A7 1.96860 0.00000 0.00001 0.00001 0.00001 1.96861 A8 1.74087 -0.00000 -0.00002 0.00001 -0.00000 1.74087 A9 1.78491 0.00000 0.00001 -0.00000 0.00001 1.78492 A10 1.82409 0.00000 0.00001 0.00000 0.00001 1.82410 A11 1.93020 -0.00000 0.00005 -0.00002 0.00003 1.93022 A12 1.93593 -0.00000 -0.00002 0.00001 -0.00000 1.93592 A13 1.85358 -0.00000 -0.00001 -0.00001 -0.00002 1.85355 A14 1.95517 -0.00000 -0.00000 -0.00000 -0.00000 1.95517 A15 1.95883 0.00000 -0.00002 0.00002 -0.00001 1.95882 A16 2.04785 -0.00000 0.00000 0.00001 0.00002 2.04786 A17 2.09190 0.00000 -0.00001 0.00001 -0.00001 2.09189 A18 2.14316 -0.00000 0.00001 -0.00002 -0.00001 2.14315 A19 1.91658 0.00000 0.00003 0.00001 0.00005 1.91662 A20 1.92422 -0.00000 0.00000 -0.00001 -0.00001 1.92421 A21 1.90917 -0.00000 -0.00004 0.00000 -0.00004 1.90913 A22 1.91907 0.00000 0.00004 0.00000 0.00004 1.91912 A23 1.85485 0.00000 -0.00002 0.00001 -0.00001 1.85483 A24 1.93875 0.00000 -0.00001 -0.00001 -0.00002 1.93873 A25 1.89295 0.00000 -0.00000 0.00000 -0.00000 1.89295 A26 1.92237 -0.00000 -0.00001 0.00000 -0.00001 1.92237 A27 1.93660 0.00000 0.00001 0.00000 0.00001 1.93661 A28 1.89565 0.00000 0.00000 0.00000 0.00000 1.89565 A29 1.91028 -0.00000 0.00000 -0.00001 -0.00000 1.91028 A30 1.90548 0.00000 0.00000 -0.00000 -0.00000 1.90548 A31 2.27620 0.00000 -0.00000 -0.00002 -0.00003 2.27618 A32 1.84951 -0.00000 -0.00001 0.00002 0.00001 1.84953 A33 1.91421 -0.00000 -0.00002 0.00001 -0.00001 1.91420 A34 1.92651 -0.00000 0.00002 -0.00002 -0.00001 1.92650 A35 1.92477 0.00000 -0.00002 0.00001 -0.00000 1.92477 A36 1.93971 0.00000 0.00001 -0.00001 0.00001 1.93972 A37 1.90852 0.00000 0.00001 -0.00001 0.00000 1.90852 A38 3.08701 0.00000 -0.00002 0.00005 0.00003 3.08704 A39 3.14166 -0.00000 0.00001 -0.00006 -0.00005 3.14162 D1 0.42208 -0.00000 0.00008 0.00001 0.00010 0.42217 D2 -1.66263 0.00000 0.00008 0.00003 0.00011 -1.66252 D3 2.43167 0.00000 0.00008 0.00002 0.00011 2.43178 D4 0.08857 0.00000 -0.00009 -0.00002 -0.00011 0.08846 D5 2.07651 -0.00000 -0.00008 -0.00005 -0.00012 2.07639 D6 -2.02164 0.00000 -0.00008 -0.00003 -0.00011 -2.02175 D7 -0.75051 0.00000 -0.00004 0.00000 -0.00004 -0.75054 D8 1.32986 -0.00000 -0.00003 -0.00002 -0.00005 1.32981 D9 -2.79419 0.00000 -0.00003 -0.00000 -0.00003 -2.79422 D10 0.79823 -0.00000 -0.00002 -0.00001 -0.00004 0.79819 D11 -0.55013 0.00000 0.00006 0.00003 0.00009 -0.55004 D12 -2.59166 0.00000 0.00001 0.00006 0.00007 -2.59160 D13 1.54725 -0.00000 0.00004 0.00005 0.00009 1.54734 D14 0.82084 -0.00000 -0.00026 0.00005 -0.00022 0.82063 D15 -2.34536 -0.00000 -0.00026 0.00004 -0.00022 -2.34558 D16 2.79003 0.00000 -0.00024 0.00003 -0.00020 2.78983 D17 -0.37617 -0.00000 -0.00023 0.00003 -0.00021 -0.37638 D18 -1.35118 0.00000 -0.00026 0.00003 -0.00023 -1.35140 D19 1.76580 -0.00000 -0.00026 0.00002 -0.00023 1.76557 D20 1.11947 0.00000 0.00001 0.00003 0.00004 1.11951 D21 -0.95294 0.00000 0.00002 0.00002 0.00004 -0.95289 D22 -3.06494 0.00000 0.00002 0.00002 0.00004 -3.06490 D23 -0.91141 -0.00000 0.00002 0.00002 0.00003 -0.91138 D24 -2.98382 -0.00000 0.00002 0.00001 0.00003 -2.98378 D25 1.18736 -0.00000 0.00002 0.00001 0.00003 1.18740 D26 -2.99487 -0.00000 0.00005 0.00002 0.00007 -2.99480 D27 1.21591 -0.00000 0.00005 0.00002 0.00007 1.21598 D28 -0.89610 -0.00000 0.00005 0.00002 0.00007 -0.89603 D29 1.03490 0.00000 -0.00046 -0.00002 -0.00048 1.03442 D30 -3.13116 0.00000 -0.00039 -0.00002 -0.00041 -3.13157 D31 -0.99434 -0.00000 -0.00043 -0.00004 -0.00047 -0.99481 D32 -2.08130 0.00000 -0.00047 -0.00001 -0.00048 -2.08177 D33 0.03583 0.00000 -0.00039 -0.00001 -0.00041 0.03542 D34 2.17264 -0.00000 -0.00043 -0.00003 -0.00046 2.17218 D35 0.13070 -0.00000 0.00018 -0.00001 0.00017 0.13087 D36 -3.03690 -0.00000 0.00018 -0.00002 0.00016 -3.03674 D37 -0.04929 -0.00000 -0.00025 -0.00001 -0.00026 -0.04955 D38 2.00522 -0.00000 -0.00029 0.00002 -0.00027 2.00495 D39 -2.13867 -0.00000 -0.00028 -0.00001 -0.00029 -2.13895 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001000 0.001800 YES RMS Displacement 0.000228 0.001200 YES Predicted change in Energy=-7.906324D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4211 -DE/DX = 0.0 ! ! R2 R(1,5) 1.4181 -DE/DX = 0.0 ! ! R3 R(2,3) 1.4167 -DE/DX = 0.0 ! ! R4 R(2,11) 1.0941 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0894 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4524 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4471 -DE/DX = 0.0 ! ! R8 R(5,6) 1.5439 -DE/DX = 0.0 ! ! R9 R(5,8) 1.5178 -DE/DX = 0.0 ! ! R10 R(6,7) 1.4889 -DE/DX = 0.0 ! ! R11 R(6,9) 1.2232 -DE/DX = 0.0 ! ! R12 R(7,16) 1.0948 -DE/DX = 0.0 ! ! R13 R(7,17) 1.0878 -DE/DX = 0.0 ! ! R14 R(7,18) 1.0934 -DE/DX = 0.0 ! ! R15 R(8,13) 1.0906 -DE/DX = 0.0 ! ! R16 R(8,14) 1.0905 -DE/DX = 0.0 ! ! R17 R(8,15) 1.0923 -DE/DX = 0.0 ! ! R18 R(9,20) 1.6183 -DE/DX = 0.0 ! ! R19 R(10,19) 1.0237 -DE/DX = 0.0 ! ! R20 R(10,20) 1.0672 -DE/DX = 0.0 ! ! R21 R(10,21) 1.0212 -DE/DX = 0.0 ! ! R22 R(10,22) 1.021 -DE/DX = 0.0 ! ! A1 A(2,1,5) 106.7421 -DE/DX = 0.0 ! ! A2 A(1,2,3) 104.4836 -DE/DX = 0.0 ! ! A3 A(1,2,11) 110.5863 -DE/DX = 0.0 ! ! A4 A(1,2,12) 110.2333 -DE/DX = 0.0 ! ! A5 A(3,2,11) 110.9548 -DE/DX = 0.0 ! ! A6 A(3,2,12) 107.4257 -DE/DX = 0.0 ! ! A7 A(11,2,12) 112.7924 -DE/DX = 0.0 ! ! A8 A(2,3,4) 99.7446 -DE/DX = 0.0 ! ! A9 A(3,4,5) 102.2678 -DE/DX = 0.0 ! ! A10 A(1,5,4) 104.5126 -DE/DX = 0.0 ! ! A11 A(1,5,6) 110.5921 -DE/DX = 0.0 ! ! A12 A(1,5,8) 110.9205 -DE/DX = 0.0 ! ! A13 A(4,5,6) 106.2021 -DE/DX = 0.0 ! ! A14 A(4,5,8) 112.0232 -DE/DX = 0.0 ! ! A15 A(6,5,8) 112.2324 -DE/DX = 0.0 ! ! A16 A(5,6,7) 117.333 -DE/DX = 0.0 ! ! A17 A(5,6,9) 119.857 -DE/DX = 0.0 ! ! A18 A(7,6,9) 122.7941 -DE/DX = 0.0 ! ! A19 A(6,7,16) 109.8119 -DE/DX = 0.0 ! ! A20 A(6,7,17) 110.2498 -DE/DX = 0.0 ! ! A21 A(6,7,18) 109.3871 -DE/DX = 0.0 ! ! A22 A(16,7,17) 109.9549 -DE/DX = 0.0 ! ! A23 A(16,7,18) 106.2749 -DE/DX = 0.0 ! ! A24 A(17,7,18) 111.0823 -DE/DX = 0.0 ! ! A25 A(5,8,13) 108.4581 -DE/DX = 0.0 ! ! A26 A(5,8,14) 110.1439 -DE/DX = 0.0 ! ! A27 A(5,8,15) 110.9592 -DE/DX = 0.0 ! ! A28 A(13,8,14) 108.6126 -DE/DX = 0.0 ! ! A29 A(13,8,15) 109.451 -DE/DX = 0.0 ! ! A30 A(14,8,15) 109.1761 -DE/DX = 0.0 ! ! A31 A(6,9,20) 130.4169 -DE/DX = 0.0 ! ! A32 A(19,10,20) 105.9692 -DE/DX = 0.0 ! ! A33 A(19,10,21) 109.676 -DE/DX = 0.0 ! ! A34 A(19,10,22) 110.3807 -DE/DX = 0.0 ! ! A35 A(20,10,21) 110.2814 -DE/DX = 0.0 ! ! A36 A(20,10,22) 111.1372 -DE/DX = 0.0 ! ! A37 A(21,10,22) 109.3499 -DE/DX = 0.0 ! ! A38 L(9,20,10,2,-1) 176.8729 -DE/DX = 0.0 ! ! A39 L(9,20,10,2,-2) 180.0041 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 24.1832 -DE/DX = 0.0 ! ! D2 D(5,1,2,11) -95.2618 -DE/DX = 0.0 ! ! D3 D(5,1,2,12) 139.3245 -DE/DX = 0.0 ! ! D4 D(2,1,5,4) 5.0746 -DE/DX = 0.0 ! ! D5 D(2,1,5,6) 118.9751 -DE/DX = 0.0 ! ! D6 D(2,1,5,8) -115.8313 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) -43.0009 -DE/DX = 0.0 ! ! D8 D(11,2,3,4) 76.1953 -DE/DX = 0.0 ! ! D9 D(12,2,3,4) -160.0951 -DE/DX = 0.0 ! ! D10 D(2,3,4,5) 45.7351 -DE/DX = 0.0 ! ! D11 D(3,4,5,1) -31.52 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) -148.4913 -DE/DX = 0.0 ! ! D13 D(3,4,5,8) 88.6507 -DE/DX = 0.0 ! ! D14 D(1,5,6,7) 47.0309 -DE/DX = 0.0 ! ! D15 D(1,5,6,9) -134.3794 -DE/DX = 0.0 ! ! D16 D(4,5,6,7) 159.8572 -DE/DX = 0.0 ! ! D17 D(4,5,6,9) -21.5531 -DE/DX = 0.0 ! ! D18 D(8,5,6,7) -77.4168 -DE/DX = 0.0 ! ! D19 D(8,5,6,9) 101.1729 -DE/DX = 0.0 ! ! D20 D(1,5,8,13) 64.1408 -DE/DX = 0.0 ! ! D21 D(1,5,8,14) -54.5993 -DE/DX = 0.0 ! ! D22 D(1,5,8,15) -175.6082 -DE/DX = 0.0 ! ! D23 D(4,5,8,13) -52.22 -DE/DX = 0.0 ! ! D24 D(4,5,8,14) -170.9601 -DE/DX = 0.0 ! ! D25 D(4,5,8,15) 68.031 -DE/DX = 0.0 ! ! D26 D(6,5,8,13) -171.5935 -DE/DX = 0.0 ! ! D27 D(6,5,8,14) 69.6664 -DE/DX = 0.0 ! ! D28 D(6,5,8,15) -51.3426 -DE/DX = 0.0 ! ! D29 D(5,6,7,16) 59.2956 -DE/DX = 0.0 ! ! D30 D(5,6,7,17) -179.4021 -DE/DX = 0.0 ! ! D31 D(5,6,7,18) -56.9717 -DE/DX = 0.0 ! ! D32 D(9,6,7,16) -119.2495 -DE/DX = 0.0 ! ! D33 D(9,6,7,17) 2.0529 -DE/DX = 0.0 ! ! D34 D(9,6,7,18) 124.4833 -DE/DX = 0.0 ! ! D35 D(5,6,9,20) 7.4887 -DE/DX = 0.0 ! ! D36 D(7,6,9,20) -174.0017 -DE/DX = 0.0 ! ! D37 D(6,9,10,19) -2.8241 -DE/DX = 0.0 ! ! D38 D(6,9,10,21) 114.8908 -DE/DX = 0.0 ! ! D39 D(6,9,10,22) -122.5365 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- Lowest energy point so far. Saving SCF results. Largest change from initial coordinates is atom 17 0.492 Angstoms. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Mon Aug 12 20:17:37 2024, MaxMem= 262144000 cpu: 94.2 elap: 94.6 (Enter /gpfs01/software/gaussian_avx2/g16/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -1.115182 1.171236 0.627756 2 6 0 -0.053500 2.035347 1.009415 3 8 0 0.869327 1.957753 -0.062683 4 8 0 0.846974 0.525548 -0.303117 5 6 0 -0.570053 0.232821 -0.285069 6 6 0 -0.706355 -1.202936 0.265958 7 6 0 -2.029922 -1.599502 0.820787 8 6 0 -1.199814 0.383292 -1.657780 9 8 0 0.245312 -1.969386 0.210477 10 7 0 2.785466 -1.475366 -0.503889 11 1 0 0.402685 1.694854 1.943785 12 1 0 -0.406109 3.064751 1.062507 13 1 0 -0.940277 1.366939 -2.050803 14 1 0 -2.285516 0.313926 -1.582527 15 1 0 -0.837468 -0.388405 -2.340592 16 1 0 -2.799839 -1.503665 0.048390 17 1 0 -1.994125 -2.624226 1.184175 18 1 0 -2.310192 -0.908283 1.620223 19 1 0 2.783756 -0.488201 -0.775000 20 1 0 1.780793 -1.705652 -0.227438 21 1 0 3.411639 -1.612531 0.291051 22 1 0 3.095559 -2.057590 -1.283190 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 O 0.000000 2 C 1.421098 0.000000 3 O 2.243567 1.416695 0.000000 4 O 2.265722 2.193874 1.452419 0.000000 5 C 1.418110 2.278511 2.257579 1.447059 0.000000 6 C 2.436130 3.386063 3.546933 2.392558 1.543893 7 C 2.924208 4.141732 4.673353 3.749070 2.590664 8 C 2.419028 3.340247 3.050345 2.458595 1.517754 9 O 3.447981 4.094566 3.985779 2.617341 2.400022 10 N 4.847698 4.761819 3.956332 2.793156 3.771644 11 H 2.076061 1.094114 2.076725 2.571621 2.837525 12 H 2.068138 1.089415 2.029343 3.143676 3.140488 13 H 2.691388 3.255468 2.752516 2.637538 2.130987 14 H 2.643864 3.829276 3.868479 3.390305 2.152392 15 H 3.364625 4.208530 3.688696 2.797134 2.163934 16 H 3.213849 4.581544 5.045446 4.188139 2.845790 17 H 3.935438 5.050563 5.545137 4.494993 3.514168 18 H 2.595657 3.759082 4.599530 3.965199 2.821407 19 H 4.463538 4.195527 3.186711 2.236400 3.465248 20 H 4.170673 4.346206 3.778684 2.419917 3.047537 21 H 5.324926 5.082346 4.397205 3.391449 4.426185 22 H 5.639802 5.650197 4.750655 3.562201 4.436095 6 7 8 9 10 6 C 0.000000 7 C 1.488936 0.000000 8 C 2.541729 3.280830 0.000000 9 O 1.223190 2.384530 3.333747 0.000000 10 N 3.586041 4.995812 4.546265 2.684540 0.000000 11 H 3.527359 4.246349 4.154452 4.056572 4.660370 12 H 4.351757 4.944740 3.901302 5.147120 5.766491 13 H 3.467904 4.270026 1.090591 4.201199 4.934855 14 H 2.865575 3.082605 1.090516 3.851425 5.484513 15 H 2.734000 3.589293 1.092265 3.190591 4.204832 16 H 2.126135 1.094785 3.005279 3.084820 5.612614 17 H 2.126392 1.087839 4.213408 2.528237 5.197492 18 H 2.119705 1.093358 3.694105 3.105467 5.549700 19 H 3.711511 5.191630 4.172245 3.099802 1.023718 20 H 2.584969 3.953681 3.910701 1.618341 1.067157 21 H 4.138389 5.467300 5.389503 3.187391 1.021194 22 H 4.193428 5.559417 4.954638 3.219119 1.021005 11 12 13 14 15 11 H 0.000000 12 H 1.818630 0.000000 13 H 4.227032 3.586168 0.000000 14 H 4.644165 4.253871 1.771380 0.000000 15 H 4.922787 4.867386 1.782072 1.778982 0.000000 16 H 4.907057 5.256311 4.013097 2.495607 3.286630 17 H 4.997615 5.907712 5.244528 4.046269 4.331367 18 H 3.773688 4.440898 4.530975 3.428121 4.257611 19 H 4.222205 5.116164 4.351740 5.195482 3.946429 20 H 4.263430 5.404003 4.491068 4.738126 3.613288 21 H 4.766984 6.086650 5.770675 6.299136 5.145769 22 H 5.634338 6.633426 5.348326 5.888094 4.401474 16 17 18 19 20 16 H 0.000000 17 H 1.787412 0.000000 18 H 1.750684 1.798471 0.000000 19 H 5.734603 5.588302 5.644632 0.000000 20 H 4.593372 4.133574 4.559146 1.669714 0.000000 21 H 6.217169 5.571668 5.916250 1.671771 1.713814 22 H 6.069238 5.684527 6.242824 1.678827 1.722521 21 22 21 H 0.000000 22 H 1.666199 0.000000 Stoichiometry C5H12NO4(1+) Framework group C1[X(C5H12NO4)] Deg. of freedom 60 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.14D-15 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 8 0 -1.702939 -0.021260 -0.409223 2 6 0 -1.629086 -1.341431 -0.930005 3 8 0 -0.783820 -2.031865 -0.026760 4 8 0 0.245312 -1.025126 0.165289 5 6 0 -0.534468 0.176616 0.369595 6 6 0 0.307520 1.338543 -0.200131 7 6 0 -0.409025 2.597643 -0.543878 8 6 0 -0.886261 0.385169 1.831211 9 8 0 1.517138 1.208767 -0.327312 10 7 0 3.031901 -0.986489 -0.022186 11 1 0 -1.202451 -1.334254 -1.937485 12 1 0 -2.608050 -1.817694 -0.889633 13 1 0 -1.345577 -0.528738 2.209617 14 1 0 -1.601659 1.201981 1.932451 15 1 0 0.005476 0.614352 2.418852 16 1 0 -0.903404 2.998299 0.346975 17 1 0 0.288492 3.330925 -0.942825 18 1 0 -1.203247 2.378608 -1.262674 19 1 0 2.371680 -1.708596 0.278925 20 1 0 2.458271 -0.094105 -0.138048 21 1 0 3.452499 -1.255104 -0.913130 22 1 0 3.767072 -0.863608 0.675578 --------------------------------------------------------------------- Rotational constants (GHZ): 1.3814629 1.2299975 0.8310116 Leave Link 202 at Mon Aug 12 20:17:38 2024, MaxMem= 262144000 cpu: 0.9 elap: 0.9 (Enter /gpfs01/software/gaussian_avx2/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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.35293 -19.34820 -19.30246 -19.29601 -14.59246 Alpha occ. eigenvalues -- -10.45064 -10.44256 -10.42128 -10.31612 -10.31044 Alpha occ. eigenvalues -- -1.32888 -1.23404 -1.19119 -1.15823 -1.09777 Alpha occ. eigenvalues -- -0.93085 -0.88666 -0.82818 -0.80340 -0.75429 Alpha occ. eigenvalues -- -0.74569 -0.74409 -0.71625 -0.67723 -0.66273 Alpha occ. eigenvalues -- -0.64058 -0.63219 -0.60596 -0.60493 -0.58927 Alpha occ. eigenvalues -- -0.56124 -0.55060 -0.54395 -0.53532 -0.52573 Alpha occ. eigenvalues -- -0.51941 -0.49956 -0.46251 -0.42842 -0.41683 Alpha virt. eigenvalues -- -0.20375 -0.17512 -0.15661 -0.11534 -0.11411 Alpha virt. eigenvalues -- -0.10415 -0.09553 -0.08380 -0.08217 -0.07541 Alpha virt. eigenvalues -- -0.06918 -0.06110 -0.05807 -0.05269 -0.04694 Alpha virt. eigenvalues -- -0.04226 -0.03492 -0.03102 -0.02338 -0.01877 Alpha virt. eigenvalues -- -0.01715 -0.01061 -0.00424 0.00159 0.00688 Alpha virt. eigenvalues -- 0.01814 0.02358 0.02892 0.03169 0.03260 Alpha virt. eigenvalues -- 0.03724 0.03739 0.04272 0.04454 0.05028 Alpha virt. eigenvalues -- 0.05466 0.05606 0.06090 0.06287 0.06969 Alpha virt. eigenvalues -- 0.07143 0.07698 0.08539 0.08973 0.09526 Alpha virt. eigenvalues -- 0.10151 0.10809 0.11402 0.11978 0.12726 Alpha virt. eigenvalues -- 0.13163 0.14056 0.14993 0.15310 0.16878 Alpha virt. eigenvalues -- 0.18055 0.18829 0.19068 0.19411 0.20479 Alpha virt. eigenvalues -- 0.20542 0.21968 0.22679 0.23255 0.23981 Alpha virt. eigenvalues -- 0.24421 0.25000 0.26539 0.27098 0.28256 Alpha virt. eigenvalues -- 0.29874 0.31056 0.32040 0.32152 0.34333 Alpha virt. eigenvalues -- 0.34942 0.36611 0.36865 0.38067 0.39324 Alpha virt. eigenvalues -- 0.41356 0.42930 0.45282 0.47159 0.48161 Alpha virt. eigenvalues -- 0.49508 0.50336 0.51326 0.52399 0.52939 Alpha virt. eigenvalues -- 0.54198 0.54629 0.54881 0.56127 0.56463 Alpha virt. eigenvalues -- 0.57426 0.59037 0.59489 0.60860 0.62921 Alpha virt. eigenvalues -- 0.63397 0.65314 0.66293 0.70898 0.74294 Alpha virt. eigenvalues -- 0.77191 0.79830 0.82308 0.85155 0.87736 Alpha virt. eigenvalues -- 0.90272 0.91295 0.94195 0.96545 0.97058 Alpha virt. eigenvalues -- 0.98378 1.01516 1.02069 1.04471 1.07123 Alpha virt. eigenvalues -- 1.08315 1.08929 1.11031 1.13268 1.15690 Alpha virt. eigenvalues -- 1.17431 1.18689 1.22847 1.23773 1.26079 Alpha virt. eigenvalues -- 1.27924 1.28992 1.30270 1.31913 1.32327 Alpha virt. eigenvalues -- 1.34215 1.35837 1.37380 1.39108 1.42537 Alpha virt. eigenvalues -- 1.43078 1.44830 1.45808 1.47128 1.48652 Alpha virt. eigenvalues -- 1.49715 1.50822 1.51670 1.54212 1.56207 Alpha virt. eigenvalues -- 1.56524 1.58097 1.59017 1.60016 1.61325 Alpha virt. eigenvalues -- 1.63451 1.65402 1.70311 1.72074 1.73135 Alpha virt. eigenvalues -- 1.74796 1.76855 1.78101 1.80430 1.82967 Alpha virt. eigenvalues -- 1.85688 1.87860 1.88478 1.90499 1.95240 Alpha virt. eigenvalues -- 1.96016 1.99348 2.02772 2.04663 2.11820 Alpha virt. eigenvalues -- 2.15224 2.20961 2.23970 2.28226 2.30553 Alpha virt. eigenvalues -- 2.33099 2.34256 2.34988 2.35782 2.36494 Alpha virt. eigenvalues -- 2.38648 2.39168 2.40524 2.41742 2.43062 Alpha virt. eigenvalues -- 2.44591 2.45269 2.46155 2.47653 2.49259 Alpha virt. eigenvalues -- 2.51563 2.55528 2.56253 2.57746 2.60168 Alpha virt. eigenvalues -- 2.64333 2.67720 2.69454 2.72624 2.72715 Alpha virt. eigenvalues -- 2.74271 2.79151 2.80123 2.80309 2.82195 Alpha virt. eigenvalues -- 2.83429 2.83955 2.86937 2.90003 2.92337 Alpha virt. eigenvalues -- 2.94290 2.97310 3.01941 3.04408 3.08992 Alpha virt. eigenvalues -- 3.15598 3.16889 3.18911 3.22672 3.30013 Alpha virt. eigenvalues -- 3.36640 3.56955 3.58586 3.63811 3.68001 Alpha virt. eigenvalues -- 3.68536 3.71118 3.74521 3.86227 3.89809 Alpha virt. eigenvalues -- 3.93492 4.01180 4.06487 4.09604 4.47965 Alpha virt. eigenvalues -- 4.50109 4.55082 4.80214 4.89170 4.90581 Alpha virt. eigenvalues -- 4.94577 5.01017 5.10731 5.26046 5.30681 Alpha virt. eigenvalues -- 5.32271 5.43787 5.57699 5.60314 23.53658 Alpha virt. eigenvalues -- 23.65008 23.67318 23.83054 23.83832 35.40235 Alpha virt. eigenvalues -- 49.71392 49.74261 49.80284 49.82075 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 O 8.005544 0.265133 -0.017325 -0.092000 0.454104 -0.210904 2 C 0.265133 5.622782 0.189115 -0.086579 -0.464952 -0.342795 3 O -0.017325 0.189115 7.859690 0.034522 -0.137274 0.253770 4 O -0.092000 -0.086579 0.034522 8.052574 0.485976 -0.317139 5 C 0.454104 -0.464952 -0.137274 0.485976 10.363655 -1.981085 6 C -0.210904 -0.342795 0.253770 -0.317139 -1.981085 8.234385 7 C 0.022430 -0.104655 0.037401 0.002724 -0.687572 -0.029372 8 C -0.243696 0.268391 -0.096543 -0.035494 -1.128087 -0.493365 9 O 0.014182 0.014859 -0.004663 0.045038 -0.032522 0.324228 10 N -0.004021 0.008787 -0.017696 -0.012482 0.076157 -0.034868 11 H -0.083016 0.278980 -0.057648 0.000666 0.021341 0.092623 12 H -0.032942 0.391048 -0.020887 -0.002600 -0.005811 -0.016412 13 H -0.008289 -0.008949 0.011847 -0.001347 -0.055428 -0.012627 14 H -0.015445 0.002278 0.001367 0.009362 -0.070022 0.061492 15 H 0.015473 0.012971 0.000404 -0.015555 -0.044167 -0.028865 16 H -0.010405 -0.003621 -0.001036 0.002051 0.054507 0.021026 17 H -0.002139 -0.001818 0.000960 -0.002795 -0.025448 -0.035417 18 H 0.016487 0.008436 0.000756 -0.002573 -0.064930 -0.002664 19 H -0.000134 0.000361 0.001117 -0.005627 0.034567 -0.021019 20 H 0.003822 -0.017522 0.009534 -0.010550 -0.121830 0.060361 21 H 0.000254 0.000470 -0.000266 0.000677 0.007469 -0.005487 22 H -0.000236 0.000478 0.000205 0.003843 -0.004972 0.002321 7 8 9 10 11 12 1 O 0.022430 -0.243696 0.014182 -0.004021 -0.083016 -0.032942 2 C -0.104655 0.268391 0.014859 0.008787 0.278980 0.391048 3 O 0.037401 -0.096543 -0.004663 -0.017696 -0.057648 -0.020887 4 O 0.002724 -0.035494 0.045038 -0.012482 0.000666 -0.002600 5 C -0.687572 -1.128087 -0.032522 0.076157 0.021341 -0.005811 6 C -0.029372 -0.493365 0.324228 -0.034868 0.092623 -0.016412 7 C 6.559839 -0.160085 -0.106149 -0.050236 0.028452 -0.003725 8 C -0.160085 6.951632 0.019379 0.014318 -0.047463 0.018415 9 O -0.106149 0.019379 7.973647 -0.072704 -0.004061 -0.000209 10 N -0.050236 0.014318 -0.072704 6.601411 -0.000504 -0.000662 11 H 0.028452 -0.047463 -0.004061 -0.000504 0.628946 -0.058553 12 H -0.003725 0.018415 -0.000209 -0.000662 -0.058553 0.486937 13 H 0.002667 0.430519 0.000678 0.000309 0.000592 -0.001192 14 H -0.026635 0.373282 -0.002350 0.000137 0.000729 -0.000901 15 H -0.001145 0.389904 -0.002709 0.003404 -0.000923 0.000027 16 H 0.282570 0.005328 0.006447 0.000219 0.000107 -0.000148 17 H 0.440175 -0.004584 -0.012302 0.000651 0.000358 0.000091 18 H 0.413464 -0.018280 0.006663 0.000091 -0.002590 0.000591 19 H -0.001134 -0.008183 0.004121 0.313488 -0.000153 0.000299 20 H 0.058805 -0.016711 0.108770 0.124346 0.001469 0.000687 21 H 0.000429 -0.000897 0.000213 0.328673 0.000175 -0.000129 22 H 0.000131 0.000841 0.001549 0.334523 -0.000176 0.000043 13 14 15 16 17 18 1 O -0.008289 -0.015445 0.015473 -0.010405 -0.002139 0.016487 2 C -0.008949 0.002278 0.012971 -0.003621 -0.001818 0.008436 3 O 0.011847 0.001367 0.000404 -0.001036 0.000960 0.000756 4 O -0.001347 0.009362 -0.015555 0.002051 -0.002795 -0.002573 5 C -0.055428 -0.070022 -0.044167 0.054507 -0.025448 -0.064930 6 C -0.012627 0.061492 -0.028865 0.021026 -0.035417 -0.002664 7 C 0.002667 -0.026635 -0.001145 0.282570 0.440175 0.413464 8 C 0.430519 0.373282 0.389904 0.005328 -0.004584 -0.018280 9 O 0.000678 -0.002350 -0.002709 0.006447 -0.012302 0.006663 10 N 0.000309 0.000137 0.003404 0.000219 0.000651 0.000091 11 H 0.000592 0.000729 -0.000923 0.000107 0.000358 -0.002590 12 H -0.001192 -0.000901 0.000027 -0.000148 0.000091 0.000591 13 H 0.476814 -0.018548 -0.020123 0.001020 -0.000015 -0.001519 14 H -0.018548 0.510857 -0.028737 -0.001080 0.001391 0.000050 15 H -0.020123 -0.028737 0.544233 -0.001564 -0.000968 0.002151 16 H 0.001020 -0.001080 -0.001564 0.519435 -0.017279 -0.045727 17 H -0.000015 0.001391 -0.000968 -0.017279 0.471489 -0.014139 18 H -0.001519 0.000050 0.002151 -0.045727 -0.014139 0.484180 19 H -0.000507 -0.000383 -0.000050 0.000093 -0.000058 -0.000101 20 H 0.000617 0.000487 -0.006580 0.001176 -0.001352 -0.000139 21 H -0.000058 0.000009 0.000132 -0.000012 -0.000035 -0.000035 22 H 0.000118 -0.000012 -0.000199 -0.000110 0.000048 0.000039 19 20 21 22 1 O -0.000134 0.003822 0.000254 -0.000236 2 C 0.000361 -0.017522 0.000470 0.000478 3 O 0.001117 0.009534 -0.000266 0.000205 4 O -0.005627 -0.010550 0.000677 0.003843 5 C 0.034567 -0.121830 0.007469 -0.004972 6 C -0.021019 0.060361 -0.005487 0.002321 7 C -0.001134 0.058805 0.000429 0.000131 8 C -0.008183 -0.016711 -0.000897 0.000841 9 O 0.004121 0.108770 0.000213 0.001549 10 N 0.313488 0.124346 0.328673 0.334523 11 H -0.000153 0.001469 0.000175 -0.000176 12 H 0.000299 0.000687 -0.000129 0.000043 13 H -0.000507 0.000617 -0.000058 0.000118 14 H -0.000383 0.000487 0.000009 -0.000012 15 H -0.000050 -0.006580 0.000132 -0.000199 16 H 0.000093 0.001176 -0.000012 -0.000110 17 H -0.000058 -0.001352 -0.000035 0.000048 18 H -0.000101 -0.000139 -0.000035 0.000039 19 H 0.339873 0.007621 -0.015266 -0.017949 20 H 0.007621 0.314825 -0.005952 -0.006370 21 H -0.015266 -0.005952 0.360058 -0.013516 22 H -0.017949 -0.006370 -0.013516 0.357205 Mulliken charges: 1 1 O -0.076878 2 C -0.033199 3 O -0.047351 4 O -0.052690 5 C -0.673677 6 C 0.481815 7 C -0.678379 8 C -0.218622 9 O -0.282105 10 N -0.613341 11 H 0.200650 12 H 0.246031 13 H 0.203420 14 H 0.202670 15 H 0.182884 16 H 0.187003 17 H 0.203186 18 H 0.219786 19 H 0.369023 20 H 0.494488 21 H 0.343093 22 H 0.342192 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.076878 2 C 0.413482 3 O -0.047351 4 O -0.052690 5 C -0.673677 6 C 0.481815 7 C -0.068403 8 C 0.370353 9 O -0.282105 10 N 0.935455 Electronic spatial extent (au): = 1526.7171 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 6.8451 Y= -1.5684 Z= -0.2215 Tot= 7.0260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.8565 YY= -46.7678 ZZ= -50.9955 XY= -11.5434 XZ= 1.7654 YZ= 3.1534 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.6835 YY= -7.2279 ZZ= -11.4556 XY= -11.5434 XZ= 1.7654 YZ= 3.1534 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 125.9715 YYY= 6.9319 ZZZ= -1.7662 XYY= 4.7253 XXY= -58.1521 XXZ= -2.5746 XZZ= 4.0529 YZZ= -6.3535 YYZ= -8.4255 XYZ= -3.4869 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -345.9901 YYYY= -695.7972 ZZZZ= -281.0355 XXXY= -117.3904 XXXZ= 17.0924 YYYX= -32.7217 YYYZ= -4.6375 ZZZX= -0.3425 ZZZY= 5.2010 XXYY= -196.6750 XXZZ= -146.1125 YYZZ= -162.1430 XXYZ= 19.4667 YYXZ= 5.8152 ZZXY= -7.6825 N-N= 6.207128407517D+02 E-N=-2.525605527368D+03 KE= 5.512738049822D+02 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Mon Aug 12 20:17:43 2024, MaxMem= 262144000 cpu: 5.1 elap: 5.1 (Enter /gpfs01/software/gaussian_avx2/g16/l9999.exe) 1\1\GINC-COMP016\FOpt\RB3LYP\6-311++G(d,p)\C5H12N1O4(1+)\PCZSS3\12-Aug -2024\0\\#P EmpiricalDispersion=GD3BJ B3LYP/6-311++G** opt output=pick et density=current\\unsubs-gfn2-03-opt\\1,1\O,-1.1151824177,1.17123581 35,0.6277561185\C,-0.0534998219,2.0353465497,1.0094149045\O,0.86932680 08,1.9577534905,-0.0626834651\O,0.8469738432,0.5255483464,-0.303117064 3\C,-0.5700534371,0.232821352,-0.285068677\C,-0.706354624,-1.202935912 4,0.2659577995\C,-2.0299220127,-1.5995016067,0.8207868845\C,-1.1998136 128,0.3832918128,-1.6577802307\O,0.2453121283,-1.9693860138,0.21047730 64\N,2.7854656215,-1.4753663891,-0.5038893292\H,0.4026848895,1.6948544 232,1.943784738\H,-0.406108873,3.0647511448,1.062507176\H,-0.940276803 1,1.3669391063,-2.0508026283\H,-2.2855163694,0.3139260738,-1.582527371 7\H,-0.8374675637,-0.388404995,-2.3405924699\H,-2.7998387176,-1.503664 7193,0.0483895137\H,-1.994124946,-2.6242260257,1.1841754263\H,-2.31019 21793,-0.9082827605,1.6202229004\H,2.7837560096,-0.4882009459,-0.77499 96973\H,1.7807931414,-1.705651942,-0.2274380801\H,3.4116387683,-1.6125 312781,0.2910510516\H,3.0955585558,-2.0575895304,-1.283189781\\Version =ES64L-G16RevA.03\State=1-A\HF=-553.2768079\RMSD=4.370e-09\RMSF=2.133e -06\Dipole=2.3166135,-1.4676238,-0.3469807\Quadrupole=12.4210814,-4.52 44326,-7.8966488,-9.0570973,-3.0478188,4.2639945\PG=C01 [X(C5H12N1O4)] \\@ DoSRE=F DoSRN=F DoDH=F DoFC=F DoNQ=T DoQCD=F DoSCD=F Inertia tensor (amu-bohr**2): 1 2 3 1 0.144944D+04 0.646687D+02 0.128679D+03 2 0.646687D+02 0.134790D+04 -0.361876D+02 3 0.128679D+03 -0.361876D+02 0.214807D+04 Principal inertia moments (amu-bohr**2): Iaa = 0.130640D+04 Ibb= 0.146727D+04 Icc= 0.217174D+04 Rotation matrix to Principal Axis frame: 1 2 3 1 0.491457D+00 -0.853600D+00 -0.172735D+00 2 -0.863635D+00 -0.503242D+00 0.296866D-01 3 -0.112268D+00 0.134591D+00 -0.984521D+00 Principal axis orientation: --------------------------------------------------------------------- Center Atomic Coordinates (Angstroms) Number Number X Y Z --------------------------------------------------------------------- 1 8 -1.624784 0.432526 -0.391767 2 6 -1.892137 -0.857215 -0.925255 3 8 -1.251233 -1.750186 -0.031461 4 8 0.001678 -1.042719 0.166595 5 6 -0.443947 0.316597 0.384907 6 6 0.667174 1.229640 -0.176669 7 6 0.296896 2.633680 -0.506055 8 6 -0.729287 0.593682 1.849619 9 8 1.803040 0.795541 -0.309187 10 7 2.704964 -1.717492 -0.029987 11 1 -1.478781 -0.949506 -1.934069 12 1 -2.960420 -1.067122 -0.886058 13 1 -1.407125 -0.175768 2.220928 14 1 -1.211405 1.565474 1.961011 15 1 0.191913 0.580834 2.436363 16 1 -0.077537 3.138694 0.390223 17 1 1.158680 3.167718 -0.900423 18 1 -0.527557 2.632665 -1.224184 19 1 1.882010 -2.249305 0.266528 20 1 2.379056 -0.706807 -0.135453 21 1 3.041915 -2.075975 -0.924856 22 1 3.447680 -1.794075 0.666402 --------------------------------------------------------------------- Rotational constants (MHZ): 1381.4628758 1229.9975221 831.0116296 Nuclear quadrupole coupling constants [Chi] (MHz): 10 N(14) aa= 0.3740 ba= 0.3171 ca= 0.0451 ab= 0.3171 bb= -1.0908 cb= 0.2507 ac= 0.0451 bc= 0.2507 cc= 0.7168 Dipole moment (Debye): 6.2144746 -3.2676449 -0.2595639 Tot= 7.0259925 Atoms with significant hyperfine tensors: N10-14 -------------------------------------------------------------------------------- unsubs-gfn2-03-opt 99 1000 50 0.1760E-11 0.1000E+07 0.1000E+01 1.0000000000 a 3 1 0 0 0 1 1 1 0 1 0 10000 0.13814629E+04 0.0000E+00 / A / 20000 0.12299975E+04 0.0000E+00 / B / 30000 0.83101163E+03 0.0000E+00 / C / 110010000 0.56092635E+00 0.0000E+00 / (10 N-14) 3/2*Chi_aa / 110040000 -0.45190048E+00 0.0000E+00 / (10 N-14) 1/4*(Chi_bb-Chi_cc) / 110610000 0.31706026E+00 0.0000E+00 / (10 N-14) Chi_ab / 110410000 0.45098719E-01 0.0000E+00 / (10 N-14) Chi_ac / 110210000 0.25068230E+00 0.0000E+00 / (10 N-14) Chi_bc / -------------------------------------------------------------------------------- THOUGH I SPEAK WITH THE TONGUES OF MEN AND OF ANGELS, AND HAVE NOT LOVE, I AM BECOME AS SOUNDING BRASS, A TINKLING CYMBAL. AND THOUGH I HAVE THE GIFT OF PROPHECY, AND UNDERSTAND ALL MYSTERIES, AND ALL KNOWLEDGE. AND THOUGH I HAVE ALL FAITH, SO THAT I COULD REMOVE MOUNTAINS, AND HAVE NOT LOVE, I AM NOTHING. AND THOUGH I BESTOW ALL MY GOODS TO FEED THE POOR, AND THOUGH I GIVE MY BODY TO BE BURNED, AND HAVE NOT LOVE IT PROFITETH ME NOTHING. LOVE SUFFERETH LONG, AND IS KIND, LOVE ENVIETH NOT, LOVE VAUNTETH NOT ITSELF, IS NOT PUFFED UP, DOTH NOT BEHAVE ITSELF UNSEEMLY, SEEKETH NOT HER OWN, IS NOT EASILY PROVOKED, THINKETH NO EVIL, REJOICETH NOT IN INIQUITY, BUT REJOICETH IN THE TRUTH, BEARETH ALL THINGS, BELIEVETH ALL THINGS, HOPETH ALL THINGS, ENDURETH ALL THINGS. LOVE NEVER FAILETH, BUT WHETHER THERE BE PROPHECIES, THEY SHALL FAIL, WHETHER THERE BE TONGUES, THEY SHALL CEASE, WHETHER THERE BE KNOWLEDGE, IT SHALL VANISH AWAY. FOR WE KNOW IN PART, AND WE PROPHESY IN PART. BUT WHEN THAT WHICH IS PERFECT IS COME, THEN THAT WHICH IS IN PART SHALL BE DONE AWAY. WHEN I WAS A CHILD, I SPAKE AS A CHILD, I UNDERSTOOD AS A CHILD, I THOUGHT AS A CHILD. BUT WHEN I BECAME A MAN, I PUT AWAY CHILDISH THINGS. FOR NOW WE SEE THROUGH A GLASS, DARKLY, BUT THEN FACE TO FACE. NOW I KNOW IN PART. BUT THEN SHALL I KNOW EVEN AS ALSO I AM KNOWN. AND NOW ABIDETH FAITH, HOPE AND LOVE, THESE THREE. BUT THE GREATEST OF THESE IS LOVE. I CORINTHIANS 13 Job cpu time: 0 days 2 hours 50 minutes 37.0 seconds. Elapsed time: 0 days 2 hours 51 minutes 19.1 seconds. File lengths (MBytes): RWF= 61 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 16 at Mon Aug 12 20:17:44 2024.