Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/391239/Gau-800134.inp" -scrdir="/scratch/webmo-1704971/391239/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 800135. Copyright (c) 1988-2019, 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 4-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB --------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ --------------------------------------------------------- 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=112,11=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=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=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=2,28=1/1; 99/9=1/99; -------------------------- H5ON water ammonia dimer 2 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 O 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 6 A5 1 D4 0 Variables: B1 1.01668 B2 1.01291 B3 1.01472 B4 2.94087 B5 0.96485 B6 0.97967 A1 107.90733 A2 107.15676 A3 126.88186 A4 112.41608 A5 107.90978 D1 114.70418 D2 -123.74193 D3 -29.37996 D4 0.25049 Add virtual bond connecting atoms H7 and N1 Dist= 3.71D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0167 estimate D2E/DX2 ! ! R2 R(1,3) 1.0129 estimate D2E/DX2 ! ! R3 R(1,4) 1.0147 estimate D2E/DX2 ! ! R4 R(1,7) 1.9658 estimate D2E/DX2 ! ! R5 R(5,6) 0.9648 estimate D2E/DX2 ! ! R6 R(5,7) 0.9797 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.9073 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.1568 estimate D2E/DX2 ! ! A3 A(2,1,7) 124.9757 estimate D2E/DX2 ! ! A4 A(3,1,4) 106.8153 estimate D2E/DX2 ! ! A5 A(3,1,7) 105.8618 estimate D2E/DX2 ! ! A6 A(4,1,7) 102.9069 estimate D2E/DX2 ! ! A7 A(6,5,7) 107.9098 estimate D2E/DX2 ! ! A8 L(1,7,5,6,-1) 186.7488 estimate D2E/DX2 ! ! A9 L(1,7,5,6,-2) 179.2849 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -29.38 estimate D2E/DX2 ! ! D2 D(3,1,5,6) -154.8202 estimate D2E/DX2 ! ! D3 D(4,1,5,6) 93.9788 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= 28 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.016675 3 1 0 0.963842 0.000000 -0.311449 4 1 0 -0.405212 -0.880826 -0.299328 5 8 0 -1.306606 1.956071 -1.765011 6 1 0 -2.093046 2.345620 -1.364145 7 1 0 -0.928741 1.316009 -1.126824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.016675 0.000000 3 H 1.012912 1.641007 0.000000 4 H 1.014716 1.634600 1.627977 0.000000 5 O 2.940867 3.642968 3.330765 3.317939 0.000000 6 H 3.426903 3.943485 3.994329 3.793754 0.964846 7 H 1.965750 2.681237 2.445115 2.405185 0.979665 6 7 6 H 0.000000 7 H 1.572267 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.386348 0.023575 -0.012806 2 1 0 1.964372 0.745284 -0.435480 3 1 0 1.664842 -0.867866 -0.404936 4 1 0 1.617715 -0.005016 0.974767 5 8 0 -1.551767 -0.103133 -0.001695 6 1 0 -1.957862 0.771710 -0.027487 7 1 0 -0.579366 0.015930 -0.003657 --------------------------------------------------------------------- Rotational constants (GHZ): 149.7680203 6.3101549 6.2522989 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.7586775706 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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. Nuclear repulsion after empirical dispersion term = 38.7555742785 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.10D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 ExpMin= 6.39D-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. Keep R1 ints in memory in canonical form, NReq=21000565. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -133.056893318 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0038 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.08981 -14.32197 -0.97532 -0.88408 -0.50761 Alpha occ. eigenvalues -- -0.49353 -0.49190 -0.36069 -0.30152 -0.28412 Alpha virt. eigenvalues -- -0.00678 0.05681 0.07304 0.07565 0.11388 Alpha virt. eigenvalues -- 0.13040 0.13278 0.18299 0.19049 0.19389 Alpha virt. eigenvalues -- 0.22620 0.25437 0.29184 0.46501 0.47481 Alpha virt. eigenvalues -- 0.50903 0.58831 0.59487 0.67047 0.67333 Alpha virt. eigenvalues -- 0.78679 0.84304 0.85328 0.96509 1.00182 Alpha virt. eigenvalues -- 1.03009 1.08258 1.14767 1.18385 1.21745 Alpha virt. eigenvalues -- 1.31753 1.38267 1.38810 1.40174 1.49465 Alpha virt. eigenvalues -- 1.60167 1.63638 1.70818 1.77629 1.98402 Alpha virt. eigenvalues -- 2.05618 2.06755 2.09235 2.21093 2.24448 Alpha virt. eigenvalues -- 2.36580 2.41240 2.46771 2.47779 2.53053 Alpha virt. eigenvalues -- 2.57479 2.59143 2.60619 2.78183 2.90714 Alpha virt. eigenvalues -- 3.05195 4.05221 4.57030 4.57931 4.80091 Alpha virt. eigenvalues -- 4.80740 4.97019 4.97241 5.18685 5.19111 Alpha virt. eigenvalues -- 5.37945 5.91057 6.80244 6.83812 6.90557 Alpha virt. eigenvalues -- 6.98104 7.17576 35.60511 49.90166 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.713405 0.360945 0.362357 0.359896 -0.028127 0.004979 2 H 0.360945 0.449960 -0.024994 -0.026914 -0.000417 -0.000227 3 H 0.362357 -0.024994 0.441881 -0.028461 0.000255 0.000058 4 H 0.359896 -0.026914 -0.028461 0.449763 -0.000165 -0.000070 5 O -0.028127 -0.000417 0.000255 -0.000165 8.058304 0.291149 6 H 0.004979 -0.000227 0.000058 -0.000070 0.291149 0.467268 7 H -0.024052 0.000899 0.000825 -0.000766 0.314346 -0.021985 7 1 N -0.024052 2 H 0.000899 3 H 0.000825 4 H -0.000766 5 O 0.314346 6 H -0.021985 7 H 0.340360 Mulliken charges: 1 1 N -0.749402 2 H 0.240749 3 H 0.248079 4 H 0.246717 5 O -0.635344 6 H 0.258829 7 H 0.390372 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.013857 5 O 0.013857 Electronic spatial extent (au): = 205.8638 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.3806 Y= 1.4519 Z= 0.1734 Tot= 3.6833 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.7395 YY= -12.4657 ZZ= -14.2514 XY= -3.5634 XZ= 0.0640 YZ= 0.0107 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4127 YY= 0.6865 ZZ= -1.0992 XY= -3.5634 XZ= 0.0640 YZ= 0.0107 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1903 YYY= 1.0825 ZZZ= 1.3106 XYY= 0.7613 XXY= 8.5278 XXZ= -1.0698 XZZ= 3.6574 YZZ= 0.2736 YYZ= -0.8481 XYZ= 0.0645 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -205.5300 YYYY= -18.1641 ZZZZ= -18.3210 XXXY= -12.4668 XXXZ= -2.2352 YYYX= -4.1335 YYYZ= 0.1901 ZZZX= 1.9192 ZZZY= 0.0068 XXYY= -30.5844 XXZZ= -37.2879 YYZZ= -6.4032 XXYZ= -0.6372 YYXZ= -1.5867 ZZXY= -0.6877 N-N= 3.875557427853D+01 E-N=-3.906641114416D+02 KE= 1.325565293250D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.003300038 -0.000914960 -0.000040840 2 1 0.000526064 0.000966864 -0.001488816 3 1 0.002552875 0.000765644 0.000236144 4 1 -0.000356434 -0.001357787 0.000104619 5 8 -0.000468917 -0.000039717 -0.001779884 6 1 0.004000951 -0.003514340 0.001037561 7 1 -0.002954501 0.004094296 0.001931215 ------------------------------------------------------------------- Cartesian Forces: Max 0.004094296 RMS 0.002027713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006139456 RMS 0.002165056 Search for a local minimum. Step number 1 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44873 R2 0.00000 0.45488 R3 0.00000 0.00000 0.45192 R4 0.00000 0.00000 0.00000 0.04560 R5 0.00000 0.00000 0.00000 0.00000 0.54444 R6 0.00000 0.00000 0.00000 0.00000 0.00000 A1 0.00000 0.00000 0.00000 0.00000 0.00000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 R6 A1 A2 A3 A4 R6 0.51450 A1 0.00000 0.16000 A2 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 0.00000 0.00000 0.00000 0.00000 0.00000 A9 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 A5 A6 A7 A8 A9 A5 0.16000 A6 0.00000 0.16000 A7 0.00000 0.00000 0.16000 A8 0.00000 0.00000 0.00000 0.01297 A9 0.00000 0.00000 0.00000 0.00000 0.01297 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.01268 0.01292 0.04560 0.07851 Eigenvalues --- 0.10642 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.44873 0.45192 0.45488 0.51449 0.54444 RFO step: Lambda=-5.16355107D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02628895 RMS(Int)= 0.00095249 Iteration 2 RMS(Cart)= 0.00106368 RMS(Int)= 0.00003778 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00003777 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92124 -0.00149 0.00000 -0.00331 -0.00331 1.91792 R2 1.91413 0.00236 0.00000 0.00517 0.00517 1.91930 R3 1.91754 0.00129 0.00000 0.00285 0.00285 1.92039 R4 3.71473 -0.00059 0.00000 -0.01286 -0.01286 3.70187 R5 1.82330 -0.00425 0.00000 -0.00780 -0.00780 1.81549 R6 1.85130 -0.00320 0.00000 -0.00621 -0.00621 1.84509 A1 1.88334 -0.00075 0.00000 -0.00994 -0.01002 1.87332 A2 1.87024 0.00025 0.00000 0.00505 0.00505 1.87529 A3 2.18124 -0.00127 0.00000 -0.00901 -0.00905 2.17219 A4 1.86428 0.00067 0.00000 0.00750 0.00744 1.87172 A5 1.84764 0.00007 0.00000 -0.00237 -0.00245 1.84519 A6 1.79606 0.00142 0.00000 0.01243 0.01241 1.80847 A7 1.88338 -0.00614 0.00000 -0.03826 -0.03826 1.84512 A8 3.25938 0.00088 0.00000 0.07051 0.07052 3.32990 A9 3.12911 0.00095 0.00000 0.05961 0.05960 3.18871 D1 -0.51278 -0.00085 0.00000 0.03077 0.03082 -0.48196 D2 -2.70212 0.00120 0.00000 0.05168 0.05169 -2.65044 D3 1.64024 0.00006 0.00000 0.05015 0.05009 1.69033 Item Value Threshold Converged? Maximum Force 0.006139 0.000450 NO RMS Force 0.002165 0.000300 NO Maximum Displacement 0.062174 0.001800 NO RMS Displacement 0.026469 0.001200 NO Predicted change in Energy=-2.624147D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.007143 -0.000628 -0.002258 2 1 0 0.005414 -0.004553 1.012578 3 1 0 0.958377 0.019748 -0.316743 4 1 0 -0.404074 -0.885627 -0.305470 5 8 0 -1.303746 1.931411 -1.772415 6 1 0 -2.069528 2.351057 -1.371850 7 1 0 -0.949064 1.325466 -1.093923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.014922 0.000000 3 H 1.015651 1.635795 0.000000 4 H 1.016225 1.637444 1.635880 0.000000 5 O 2.923595 3.635662 3.300096 3.301066 0.000000 6 H 3.414621 3.942052 3.964399 3.793023 0.960717 7 H 1.958947 2.667832 2.438697 2.409897 0.976381 6 7 6 H 0.000000 7 H 1.544189 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.378718 0.024538 -0.010419 2 1 0 1.968415 0.746294 -0.412156 3 1 0 1.640623 -0.856015 -0.443522 4 1 0 1.611021 -0.044364 0.976496 5 8 0 -1.541988 -0.104906 0.000840 6 1 0 -1.955306 0.761706 -0.032752 7 1 0 -0.579877 0.059856 -0.021856 --------------------------------------------------------------------- Rotational constants (GHZ): 150.1004721 6.3781458 6.3222581 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.8809412987 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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. Nuclear repulsion after empirical dispersion term = 38.8778244852 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.02D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391239/Gau-800135.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999910 -0.013417 -0.000054 0.000346 Ang= -1.54 deg. ExpMin= 6.39D-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. Keep R1 ints in memory in canonical form, NReq=21000565. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -133.057167615 A.U. after 10 cycles NFock= 10 Conv=0.16D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.001010443 -0.000870665 -0.000991199 2 1 -0.000247507 0.000343443 0.000183228 3 1 -0.000026109 0.000227153 -0.000154778 4 1 0.000687390 -0.000099596 0.000511010 5 8 0.000000056 -0.000261257 -0.001222683 6 1 -0.000800282 0.000550565 0.000480982 7 1 0.001396894 0.000110358 0.001193440 ------------------------------------------------------------------- Cartesian Forces: Max 0.001396894 RMS 0.000687300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001329164 RMS 0.000558704 Search for a local minimum. Step number 2 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.74D-04 DEPred=-2.62D-04 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.30D-01 DXNew= 5.0454D-01 3.8946D-01 Trust test= 1.05D+00 RLast= 1.30D-01 DXMaxT set to 3.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45009 R2 -0.00109 0.45511 R3 -0.00179 0.00180 0.45407 R4 -0.00061 0.00117 0.00041 0.04514 R5 0.00586 -0.00586 -0.00704 -0.00135 0.56750 R6 0.00495 -0.00517 -0.00583 -0.00091 0.01909 A1 -0.00135 0.00276 0.00081 -0.00120 -0.00270 A2 0.00100 -0.00183 -0.00071 0.00067 0.00237 A3 -0.00255 0.00435 0.00202 -0.00134 -0.00669 A4 0.00065 -0.00156 -0.00026 0.00082 0.00089 A5 -0.00274 0.00405 0.00255 -0.00076 -0.00839 A6 0.00550 -0.00877 -0.00474 0.00223 0.01562 A7 0.00309 -0.00098 -0.00494 -0.00298 0.01610 A8 -0.00178 0.00198 0.00202 0.00019 -0.00662 A9 0.00059 -0.00125 -0.00033 0.00057 0.00110 D1 0.00231 -0.00327 -0.00223 0.00049 0.00733 D2 -0.00244 0.00334 0.00241 -0.00040 -0.00793 D3 0.00090 -0.00132 -0.00084 0.00024 0.00276 R6 A1 A2 A3 A4 R6 0.53022 A1 -0.00171 0.15690 A2 0.00165 0.00175 0.15904 A3 -0.00486 -0.00358 0.00190 0.15638 A4 0.00040 0.00210 -0.00121 0.00255 0.15861 A5 -0.00646 -0.00217 0.00101 -0.00159 0.00171 A6 0.01171 0.00609 -0.00309 0.00557 -0.00450 A7 0.01412 -0.00702 0.00470 -0.01122 0.00393 A8 -0.00540 0.00028 -0.00039 0.00129 0.00006 A9 0.00067 0.00146 -0.00083 0.00171 -0.00098 D1 0.00571 0.00146 -0.00062 0.00083 -0.00121 D2 -0.00623 -0.00126 0.00048 -0.00049 0.00110 D3 0.00213 0.00069 -0.00032 0.00049 -0.00055 A5 A6 A7 A8 A9 A5 0.16015 A6 0.00162 0.15226 A7 -0.01060 0.02279 0.16353 A8 0.00195 -0.00334 -0.00536 0.01480 A9 0.00106 -0.00293 0.00316 -0.00009 0.01229 D1 -0.00053 -0.00039 0.00860 -0.00177 -0.00072 D2 0.00087 -0.00031 -0.00882 0.00196 0.00064 D3 -0.00007 -0.00048 0.00345 -0.00064 -0.00034 D1 D2 D3 D1 0.00307 D2 -0.00104 0.00363 D3 0.00019 -0.00030 0.00233 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.01181 0.01431 0.04492 0.07298 Eigenvalues --- 0.10579 0.14299 0.16000 0.16000 0.17777 Eigenvalues --- 0.44926 0.45282 0.45569 0.52260 0.57923 RFO step: Lambda=-7.35259218D-05 EMin= 2.17069162D-03 Quartic linear search produced a step of 0.05955. Iteration 1 RMS(Cart)= 0.01836294 RMS(Int)= 0.00071905 Iteration 2 RMS(Cart)= 0.00047898 RMS(Int)= 0.00002882 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00002881 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91792 0.00018 -0.00020 0.00016 -0.00004 1.91788 R2 1.91930 0.00003 0.00031 0.00048 0.00079 1.92009 R3 1.92039 -0.00033 0.00017 -0.00056 -0.00039 1.92000 R4 3.70187 -0.00027 -0.00077 -0.00722 -0.00799 3.69388 R5 1.81549 0.00109 -0.00046 0.00149 0.00103 1.81652 R6 1.84509 0.00097 -0.00037 0.00152 0.00115 1.84624 A1 1.87332 0.00022 -0.00060 -0.00125 -0.00186 1.87146 A2 1.87529 -0.00015 0.00030 0.00104 0.00136 1.87665 A3 2.17219 -0.00078 -0.00054 -0.00601 -0.00655 2.16564 A4 1.87172 -0.00015 0.00044 0.00007 0.00044 1.87216 A5 1.84519 -0.00040 -0.00015 -0.00409 -0.00427 1.84092 A6 1.80847 0.00133 0.00074 0.01113 0.01186 1.82033 A7 1.84512 -0.00000 -0.00228 -0.00306 -0.00534 1.83978 A8 3.32990 -0.00042 0.00420 -0.02505 -0.02084 3.30906 A9 3.18871 0.00046 0.00355 0.03769 0.04124 3.22995 D1 -0.48196 -0.00024 0.00184 0.05538 0.05723 -0.42472 D2 -2.65044 0.00039 0.00308 0.05601 0.05914 -2.59130 D3 1.69033 0.00022 0.00298 0.05242 0.05533 1.74566 Item Value Threshold Converged? Maximum Force 0.001329 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.040421 0.001800 NO RMS Displacement 0.018487 0.001200 NO Predicted change in Energy=-3.831295D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.010702 -0.000748 -0.006223 2 1 0 -0.006708 0.003052 1.008663 3 1 0 0.958220 0.025017 -0.311046 4 1 0 -0.398009 -0.890491 -0.307303 5 8 0 -1.318138 1.917303 -1.780778 6 1 0 -2.056438 2.357483 -1.350460 7 1 0 -0.937989 1.325259 -1.102933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.014901 0.000000 3 H 1.016066 1.634992 0.000000 4 H 1.016021 1.638079 1.636315 0.000000 5 O 2.921875 3.628386 3.304946 3.301738 0.000000 6 H 3.399009 3.912825 3.950816 3.793138 0.961260 7 H 1.954720 2.659765 2.431733 2.415399 0.976987 6 7 6 H 0.000000 7 H 1.541974 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.376794 0.024724 -0.008343 2 1 0 1.958631 0.775165 -0.366572 3 1 0 1.644464 -0.823899 -0.498834 4 1 0 1.613985 -0.105426 0.970994 5 8 0 -1.542204 -0.104534 0.001490 6 1 0 -1.939364 0.770402 -0.026266 7 1 0 -0.577645 0.046964 -0.032840 --------------------------------------------------------------------- Rotational constants (GHZ): 149.3903147 6.3895767 6.3331328 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.8929259932 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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. Nuclear repulsion after empirical dispersion term = 38.8898046729 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.02D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391239/Gau-800135.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999662 -0.026014 -0.000096 0.000027 Ang= -2.98 deg. ExpMin= 6.39D-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. Keep R1 ints in memory in canonical form, NReq=21000565. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -133.057224636 A.U. after 9 cycles NFock= 9 Conv=0.38D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000098753 -0.000398782 -0.000948118 2 1 -0.000394780 0.000204104 0.000228678 3 1 -0.000307814 0.000056504 -0.000125121 4 1 0.000511610 -0.000102023 0.000468036 5 8 -0.000130854 -0.000131329 -0.000364524 6 1 -0.000498046 0.000531674 0.000048357 7 1 0.000918637 -0.000160148 0.000692692 ------------------------------------------------------------------- Cartesian Forces: Max 0.000948118 RMS 0.000434905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001023162 RMS 0.000429470 Search for a local minimum. Step number 3 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.70D-05 DEPred=-3.83D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 6.5500D-01 3.3234D-01 Trust test= 1.49D+00 RLast= 1.11D-01 DXMaxT set to 3.89D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45077 R2 -0.00320 0.45987 R3 -0.00172 0.00265 0.45344 R4 0.00004 0.00076 -0.00048 0.04432 R5 0.00498 -0.00694 -0.00488 0.00116 0.56065 R6 0.00450 -0.00718 -0.00384 0.00169 0.01250 A1 -0.00050 0.00098 0.00039 -0.00116 -0.00200 A2 0.00041 -0.00077 -0.00032 0.00078 0.00153 A3 -0.00154 0.00539 -0.00034 -0.00413 0.00069 A4 0.00034 -0.00044 -0.00038 0.00040 0.00158 A5 -0.00161 0.00354 0.00088 -0.00237 -0.00356 A6 0.00314 -0.00938 -0.00028 0.00709 0.00211 A7 0.00788 -0.01175 -0.00685 -0.00204 0.01848 A8 -0.00045 -0.00017 0.00099 -0.00027 -0.00418 A9 -0.00119 0.00142 0.00117 0.00140 -0.00257 D1 0.00330 -0.00603 -0.00230 0.00119 0.00669 D2 -0.00372 0.00574 0.00321 -0.00023 -0.00958 D3 0.00033 -0.00020 -0.00051 0.00027 0.00211 R6 A1 A2 A3 A4 R6 0.52404 A1 -0.00065 0.15755 A2 0.00060 0.00138 0.15923 A3 0.00236 -0.00431 0.00279 0.14806 A4 0.00086 0.00164 -0.00088 0.00177 0.15875 A5 -0.00152 -0.00219 0.00130 -0.00692 0.00096 A6 -0.00174 0.00692 -0.00440 0.02066 -0.00280 A7 0.01862 -0.00300 0.00229 -0.01356 0.00140 A8 -0.00257 0.00101 -0.00070 -0.00121 -0.00070 A9 -0.00352 0.00060 -0.00050 0.00566 0.00006 D1 0.00560 0.00255 -0.00135 0.00168 -0.00168 D2 -0.00834 -0.00211 0.00092 0.00124 0.00181 D3 0.00126 0.00029 -0.00010 0.00114 -0.00023 A5 A6 A7 A8 A9 A5 0.15700 A6 0.01099 0.12520 A7 -0.00943 0.02411 0.18793 A8 0.00091 0.00059 -0.00046 0.01523 A9 0.00285 -0.00928 -0.00289 -0.00046 0.01244 D1 0.00064 -0.00262 0.01485 -0.00019 -0.00284 D2 0.00136 -0.00277 -0.01427 0.00117 0.00150 D3 0.00007 -0.00135 0.00091 -0.00104 0.00012 D1 D2 D3 D1 0.00442 D2 -0.00264 0.00467 D3 -0.00052 0.00020 0.00257 ITU= 1 1 0 Eigenvalues --- 0.00146 0.01080 0.01467 0.04307 0.06859 Eigenvalues --- 0.10438 0.12878 0.16000 0.16028 0.19382 Eigenvalues --- 0.44949 0.45255 0.46090 0.52130 0.56785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-6.07965432D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.39971 -1.39971 Iteration 1 RMS(Cart)= 0.02367570 RMS(Int)= 0.00124733 Iteration 2 RMS(Cart)= 0.00079372 RMS(Int)= 0.00009042 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00009041 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91788 0.00023 -0.00006 0.00050 0.00045 1.91833 R2 1.92009 -0.00025 0.00110 -0.00111 -0.00001 1.92008 R3 1.92000 -0.00024 -0.00054 -0.00018 -0.00072 1.91928 R4 3.69388 -0.00019 -0.01118 -0.00144 -0.01262 3.68126 R5 1.81652 0.00065 0.00144 -0.00003 0.00141 1.81793 R6 1.84624 0.00070 0.00160 0.00043 0.00203 1.84827 A1 1.87146 0.00033 -0.00261 0.00301 0.00035 1.87181 A2 1.87665 -0.00024 0.00190 -0.00245 -0.00047 1.87618 A3 2.16564 -0.00070 -0.00917 -0.00312 -0.01227 2.15336 A4 1.87216 -0.00018 0.00061 -0.00098 -0.00056 1.87159 A5 1.84092 -0.00020 -0.00597 0.00091 -0.00517 1.83575 A6 1.82033 0.00102 0.01660 0.00272 0.01931 1.83964 A7 1.83978 0.00058 -0.00748 0.00666 -0.00081 1.83897 A8 3.30906 -0.00009 -0.02917 0.02305 -0.00609 3.30298 A9 3.22995 0.00016 0.05772 -0.01313 0.04459 3.27454 D1 -0.42472 -0.00006 0.08011 0.00502 0.08522 -0.33950 D2 -2.59130 0.00019 0.08278 0.00558 0.08850 -2.50280 D3 1.74566 0.00010 0.07744 0.00763 0.08483 1.83049 Item Value Threshold Converged? Maximum Force 0.001023 0.000450 NO RMS Force 0.000429 0.000300 NO Maximum Displacement 0.042882 0.001800 NO RMS Displacement 0.023749 0.001200 NO Predicted change in Energy=-3.115183D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.014705 -0.002467 -0.011419 2 1 0 -0.021350 0.009692 1.003623 3 1 0 0.956712 0.036044 -0.306795 4 1 0 -0.384161 -0.900682 -0.308468 5 8 0 -1.337530 1.894611 -1.787481 6 1 0 -2.035374 2.377494 -1.334391 7 1 0 -0.933355 1.322182 -1.105150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015136 0.000000 3 H 1.016062 1.635388 0.000000 4 H 1.015640 1.637680 1.635665 0.000000 5 O 2.916019 3.616007 3.303067 3.303036 0.000000 6 H 3.390808 3.889613 3.935852 3.811228 0.962005 7 H 1.948041 2.645998 2.421545 2.424343 0.978063 6 7 6 H 0.000000 7 H 1.542946 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.373477 0.024842 -0.005539 2 1 0 1.945677 0.811738 -0.295164 3 1 0 1.643177 -0.770428 -0.577543 4 1 0 1.621958 -0.196603 0.954016 5 8 0 -1.539663 -0.104452 0.002329 6 1 0 -1.933763 0.772917 -0.016727 7 1 0 -0.574080 0.044099 -0.044444 --------------------------------------------------------------------- Rotational constants (GHZ): 149.0057187 6.4142127 6.3574220 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.9207145391 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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. Nuclear repulsion after empirical dispersion term = 38.9175880015 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.02D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391239/Gau-800135.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999243 -0.038891 -0.000270 -0.000183 Ang= -4.46 deg. ExpMin= 6.39D-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. Keep R1 ints in memory in canonical form, NReq=21000565. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -133.057261423 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000426695 0.000035430 -0.000472935 2 1 -0.000293463 0.000142818 0.000062861 3 1 -0.000206302 -0.000035071 0.000001053 4 1 0.000139350 -0.000172472 0.000222315 5 8 -0.000119894 0.000140593 0.000566891 6 1 0.000045392 0.000173749 -0.000316681 7 1 0.000008223 -0.000285047 -0.000063504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000566891 RMS 0.000242333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000650626 RMS 0.000247864 Search for a local minimum. Step number 4 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.68D-05 DEPred=-3.12D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.58D-01 DXNew= 6.5500D-01 4.7467D-01 Trust test= 1.18D+00 RLast= 1.58D-01 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.44950 R2 -0.00119 0.45747 R3 -0.00068 0.00036 0.45309 R4 0.00021 0.00034 -0.00043 0.04412 R5 0.00225 -0.00063 -0.00414 0.00109 0.55954 R6 0.00178 -0.00169 -0.00255 0.00199 0.00954 A1 -0.00128 0.00178 0.00132 -0.00053 -0.00442 A2 0.00079 -0.00104 -0.00083 0.00028 0.00285 A3 -0.00023 0.00442 -0.00200 -0.00564 0.00556 A4 0.00103 -0.00155 -0.00093 0.00024 0.00305 A5 -0.00095 0.00163 0.00103 -0.00218 -0.00399 A6 0.00097 -0.00607 0.00130 0.00851 -0.00256 A7 0.00316 -0.00693 -0.00087 -0.00054 0.00225 A8 -0.00050 -0.00088 0.00165 -0.00026 -0.00651 A9 -0.00078 0.00235 -0.00043 0.00099 0.00195 D1 0.00217 -0.00459 -0.00104 0.00093 0.00292 D2 -0.00298 0.00483 0.00231 0.00010 -0.00695 D3 0.00053 -0.00020 -0.00097 0.00047 0.00360 R6 A1 A2 A3 A4 R6 0.51979 A1 -0.00314 0.15680 A2 0.00205 0.00191 0.15880 A3 0.00739 -0.00220 0.00111 0.14259 A4 0.00240 0.00218 -0.00119 0.00073 0.15835 A5 -0.00127 -0.00121 0.00068 -0.00853 0.00060 A6 -0.00742 0.00344 -0.00181 0.02855 -0.00126 A7 0.00463 -0.00455 0.00276 -0.01105 0.00406 A8 -0.00390 0.00129 -0.00093 -0.00256 -0.00069 A9 -0.00047 -0.00014 0.00012 0.00732 -0.00016 D1 0.00277 0.00243 -0.00154 0.00046 -0.00117 D2 -0.00656 -0.00239 0.00137 0.00299 0.00153 D3 0.00209 -0.00004 0.00024 0.00256 -0.00028 A5 A6 A7 A8 A9 A5 0.15775 A6 0.01179 0.11571 A7 -0.00381 0.01468 0.17963 A8 0.00152 0.00132 0.00158 0.01639 A9 0.00082 -0.00862 -0.00688 -0.00179 0.01548 D1 0.00138 -0.00213 0.01173 0.00044 -0.00295 D2 0.00077 -0.00400 -0.01261 0.00082 0.00168 D3 -0.00027 -0.00250 0.00060 -0.00150 0.00057 D1 D2 D3 D1 0.00342 D2 -0.00164 0.00366 D3 -0.00033 -0.00013 0.00254 ITU= 1 1 1 0 Eigenvalues --- 0.00121 0.01299 0.01585 0.04167 0.06569 Eigenvalues --- 0.10297 0.12260 0.16000 0.16089 0.18281 Eigenvalues --- 0.44921 0.45293 0.45791 0.51801 0.56247 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.31255330D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.30892 -0.24356 -0.06537 Iteration 1 RMS(Cart)= 0.01038293 RMS(Int)= 0.00016027 Iteration 2 RMS(Cart)= 0.00012701 RMS(Int)= 0.00002776 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00002776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91833 0.00007 0.00013 0.00001 0.00015 1.91848 R2 1.92008 -0.00020 0.00005 -0.00027 -0.00022 1.91985 R3 1.91928 0.00004 -0.00025 0.00022 -0.00003 1.91925 R4 3.68126 -0.00005 -0.00442 -0.00026 -0.00468 3.67658 R5 1.81793 -0.00011 0.00050 -0.00047 0.00003 1.81796 R6 1.84827 0.00005 0.00070 -0.00022 0.00048 1.84875 A1 1.87181 0.00020 -0.00001 0.00073 0.00070 1.87250 A2 1.87618 -0.00014 -0.00006 -0.00068 -0.00070 1.87548 A3 2.15336 -0.00051 -0.00422 -0.00236 -0.00657 2.14679 A4 1.87159 -0.00007 -0.00015 0.00019 -0.00001 1.87158 A5 1.83575 0.00008 -0.00188 0.00086 -0.00106 1.83469 A6 1.83964 0.00048 0.00674 0.00153 0.00827 1.84791 A7 1.83897 0.00065 -0.00060 0.00314 0.00254 1.84151 A8 3.30298 0.00007 -0.00324 0.00533 0.00210 3.30507 A9 3.27454 -0.00022 0.01647 -0.01958 -0.00311 3.27143 D1 -0.33950 0.00002 0.03007 0.00171 0.03182 -0.30768 D2 -2.50280 0.00009 0.03121 0.00457 0.03581 -2.46699 D3 1.83049 -0.00004 0.02982 0.00362 0.03337 1.86387 Item Value Threshold Converged? Maximum Force 0.000651 0.000450 NO RMS Force 0.000248 0.000300 YES Maximum Displacement 0.021480 0.001800 NO RMS Displacement 0.010375 0.001200 NO Predicted change in Energy=-6.572553D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.015931 -0.004042 -0.013697 2 1 0 -0.027001 0.012515 1.001322 3 1 0 0.956046 0.041629 -0.305785 4 1 0 -0.376347 -0.906922 -0.307635 5 8 0 -1.344028 1.887334 -1.788043 6 1 0 -2.026028 2.388861 -1.331059 7 1 0 -0.936476 1.317499 -1.105184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015215 0.000000 3 H 1.015943 1.635775 0.000000 4 H 1.015624 1.637308 1.635551 0.000000 5 O 2.913666 3.609718 3.300615 3.306944 0.000000 6 H 3.391448 3.883701 3.931088 3.825053 0.962023 7 H 1.945563 2.639601 2.418372 2.428554 0.978319 6 7 6 H 0.000000 7 H 1.544656 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.372378 0.024713 -0.004465 2 1 0 1.939171 0.824846 -0.267516 3 1 0 1.640990 -0.747049 -0.608097 4 1 0 1.629019 -0.231801 0.944128 5 8 0 -1.538413 -0.104497 0.002296 6 1 0 -1.935824 0.771468 -0.013148 7 1 0 -0.572702 0.045520 -0.042479 --------------------------------------------------------------------- Rotational constants (GHZ): 148.9839245 6.4227824 6.3660434 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.9314996422 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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. Nuclear repulsion after empirical dispersion term = 38.9283720273 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.02D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391239/Gau-800135.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999882 -0.015382 -0.000211 -0.000168 Ang= -1.76 deg. ExpMin= 6.39D-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. Keep R1 ints in memory in canonical form, NReq=21000565. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -133.057271950 A.U. after 8 cycles NFock= 8 Conv=0.31D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000359293 0.000033224 -0.000304080 2 1 -0.000202279 0.000153513 0.000007402 3 1 -0.000093103 -0.000051641 0.000042354 4 1 0.000074355 -0.000123664 0.000131460 5 8 0.000010731 0.000173427 0.000477532 6 1 0.000140769 0.000031087 -0.000208599 7 1 -0.000289766 -0.000215946 -0.000146068 ------------------------------------------------------------------- Cartesian Forces: Max 0.000477532 RMS 0.000196746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000435301 RMS 0.000179717 Search for a local minimum. Step number 5 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.05D-05 DEPred=-6.57D-06 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 5.97D-02 DXNew= 7.9829D-01 1.7912D-01 Trust test= 1.60D+00 RLast= 5.97D-02 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45010 R2 -0.00124 0.45589 R3 -0.00161 0.00145 0.45399 R4 -0.00011 0.00048 -0.00014 0.04438 R5 0.00588 -0.00505 -0.00727 -0.00049 0.57123 R6 0.00494 -0.00478 -0.00550 0.00025 0.02150 A1 -0.00109 0.00263 0.00065 -0.00095 -0.00117 A2 0.00057 -0.00163 -0.00028 0.00065 0.00008 A3 0.00206 -0.00187 -0.00149 -0.00735 0.00330 A4 0.00072 -0.00133 -0.00066 0.00062 0.00179 A5 -0.00271 0.00424 0.00196 -0.00108 -0.00818 A6 0.00060 -0.00247 -0.00032 0.00899 0.00478 A7 0.00326 -0.00208 -0.00395 -0.00111 0.01536 A8 -0.00131 0.00038 0.00230 -0.00016 -0.00857 A9 0.00187 -0.00262 -0.00110 -0.00082 0.00548 D1 0.00198 -0.00392 -0.00126 0.00116 0.00353 D2 -0.00280 0.00436 0.00251 -0.00026 -0.00717 D3 0.00083 -0.00039 -0.00137 0.00047 0.00514 R6 A1 A2 A3 A4 R6 0.53210 A1 -0.00023 0.15670 A2 -0.00055 0.00185 0.15895 A3 0.00937 0.00200 -0.00262 0.12354 A4 0.00090 0.00186 -0.00082 0.00099 0.15840 A5 -0.00682 -0.00357 0.00274 -0.00649 0.00144 A6 -0.00292 0.00180 -0.00031 0.04641 -0.00254 A7 0.01413 -0.00680 0.00426 0.00885 0.00318 A8 -0.00581 0.00062 -0.00045 -0.00102 -0.00048 A9 0.00623 0.00403 -0.00350 -0.00064 -0.00117 D1 0.00270 0.00186 -0.00104 0.00244 -0.00113 D2 -0.00597 -0.00173 0.00076 0.00204 0.00137 D3 0.00335 0.00012 0.00016 0.00385 -0.00054 A5 A6 A7 A8 A9 A5 0.15983 A6 0.00711 0.10233 A7 -0.01205 0.00330 0.16512 A8 0.00166 -0.00043 -0.00199 0.01687 A9 -0.00091 0.00199 0.00893 -0.00117 0.01511 D1 0.00118 -0.00401 0.00943 0.00012 -0.00218 D2 0.00043 -0.00256 -0.01074 0.00117 0.00194 D3 -0.00084 -0.00321 0.00104 -0.00182 0.00146 D1 D2 D3 D1 0.00329 D2 -0.00170 0.00397 D3 -0.00039 -0.00009 0.00255 ITU= 1 1 1 1 0 Eigenvalues --- 0.00077 0.01306 0.01598 0.03878 0.05939 Eigenvalues --- 0.09184 0.11427 0.15524 0.16001 0.17413 Eigenvalues --- 0.44931 0.45311 0.45605 0.52317 0.58400 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-2.78402860D-05. RFO-DIIS uses 3 points instead of 4 DidBck=F Rises=F RFO-DIIS coefs: 1.96443 0.00000 -2.00000 1.03557 Iteration 1 RMS(Cart)= 0.02527814 RMS(Int)= 0.00081968 Iteration 2 RMS(Cart)= 0.00081316 RMS(Int)= 0.00010966 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00010965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91848 0.00001 0.00062 -0.00037 0.00024 1.91872 R2 1.91985 -0.00010 -0.00104 0.00049 -0.00055 1.91931 R3 1.91925 0.00005 -0.00032 0.00042 0.00010 1.91935 R4 3.67658 -0.00001 -0.00842 -0.00143 -0.00984 3.66674 R5 1.81796 -0.00020 0.00033 -0.00079 -0.00046 1.81750 R6 1.84875 -0.00012 0.00124 -0.00067 0.00057 1.84932 A1 1.87250 0.00011 0.00293 -0.00130 0.00146 1.87396 A2 1.87548 -0.00006 -0.00254 0.00094 -0.00151 1.87397 A3 2.14679 -0.00044 -0.01139 -0.00561 -0.01705 2.12974 A4 1.87158 -0.00004 -0.00101 0.00114 0.00031 1.87189 A5 1.83469 0.00015 -0.00159 0.00051 -0.00114 1.83356 A6 1.84791 0.00031 0.01431 0.00506 0.01949 1.86740 A7 1.84151 0.00033 0.00719 -0.00086 0.00634 1.84784 A8 3.30507 0.00006 0.01774 -0.01138 0.00635 3.31142 A9 3.27143 -0.00027 -0.00271 -0.02965 -0.03238 3.23904 D1 -0.30768 0.00001 0.05361 0.01481 0.06861 -0.23908 D2 -2.46699 0.00007 0.05864 0.02299 0.08135 -2.38564 D3 1.86387 -0.00005 0.05670 0.01757 0.07437 1.93824 Item Value Threshold Converged? Maximum Force 0.000435 0.000450 YES RMS Force 0.000180 0.000300 YES Maximum Displacement 0.051093 0.001800 NO RMS Displacement 0.025204 0.001200 NO Predicted change in Energy=-1.390750D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.018640 -0.008432 -0.019371 2 1 0 -0.040165 0.020005 0.995347 3 1 0 0.954246 0.055390 -0.303922 4 1 0 -0.356443 -0.922919 -0.304323 5 8 0 -1.357374 1.873590 -1.787609 6 1 0 -2.002882 2.415898 -1.324751 7 1 0 -0.948506 1.303341 -1.105453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015344 0.000000 3 H 1.015653 1.636522 0.000000 4 H 1.015675 1.636545 1.635542 0.000000 5 O 2.908759 3.593836 3.294050 3.320010 0.000000 6 H 3.393908 3.869808 3.919018 3.860018 0.961778 7 H 1.940354 2.624003 2.412530 2.438972 0.978618 6 7 6 H 0.000000 7 H 1.548414 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.370144 0.024055 -0.002067 2 1 0 1.922329 0.851427 -0.205713 3 1 0 1.634623 -0.689989 -0.674185 4 1 0 1.649342 -0.308393 0.916150 5 8 0 -1.535760 -0.104727 0.001762 6 1 0 -1.941378 0.767305 -0.005446 7 1 0 -0.569841 0.049080 -0.030434 --------------------------------------------------------------------- Rotational constants (GHZ): 148.9690205 6.4403290 6.3836154 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.9554848939 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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. Nuclear repulsion after empirical dispersion term = 38.9523553611 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.02D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391239/Gau-800135.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999405 -0.034474 -0.000580 -0.000461 Ang= -3.95 deg. ExpMin= 6.39D-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. Keep R1 ints in memory in canonical form, NReq=21000565. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -133.057289814 A.U. after 9 cycles NFock= 9 Conv=0.72D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000076840 -0.000068274 0.000026510 2 1 -0.000012464 0.000169234 -0.000071951 3 1 0.000150264 -0.000070601 0.000091985 4 1 0.000003827 0.000020785 -0.000033174 5 8 0.000293422 0.000127711 -0.000065374 6 1 0.000165410 -0.000146894 0.000186014 7 1 -0.000677300 -0.000031960 -0.000134009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000677300 RMS 0.000189076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000457113 RMS 0.000175313 Search for a local minimum. Step number 6 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.79D-05 DEPred=-1.39D-05 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 7.9829D-01 4.1088D-01 Trust test= 1.28D+00 RLast= 1.37D-01 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45114 R2 -0.00325 0.45932 R3 -0.00190 0.00217 0.45407 R4 -0.00044 0.00145 -0.00035 0.04472 R5 0.00744 -0.00896 -0.00744 0.00002 0.57186 R6 0.00741 -0.01054 -0.00559 -0.00021 0.02285 A1 0.00025 -0.00004 0.00047 -0.00174 0.00044 A2 -0.00054 0.00065 -0.00021 0.00136 -0.00103 A3 0.00208 -0.00299 -0.00077 -0.00695 0.00081 A4 0.00028 -0.00033 -0.00063 0.00071 0.00145 A5 -0.00349 0.00670 0.00150 -0.00083 -0.00688 A6 0.00150 -0.00420 -0.00050 0.00823 0.00574 A7 0.00952 -0.01304 -0.00588 -0.00443 0.02672 A8 -0.00093 -0.00022 0.00231 -0.00082 -0.00797 A9 0.00221 -0.00499 -0.00000 -0.00085 0.00166 D1 0.00237 -0.00432 -0.00162 0.00105 0.00501 D2 -0.00302 0.00431 0.00293 -0.00027 -0.00876 D3 0.00085 -0.00055 -0.00130 0.00044 0.00483 R6 A1 A2 A3 A4 R6 0.53612 A1 0.00319 0.15874 A2 -0.00331 0.00007 0.16051 A3 0.00747 0.00205 -0.00263 0.11926 A4 0.00009 0.00128 -0.00034 0.00132 0.15854 A5 -0.00718 -0.00505 0.00398 -0.00469 0.00157 A6 -0.00054 0.00351 -0.00180 0.04871 -0.00304 A7 0.03196 0.00195 -0.00327 0.01235 0.00002 A8 -0.00416 0.00147 -0.00130 -0.00050 -0.00074 A9 0.00432 0.00515 -0.00446 -0.00446 -0.00090 D1 0.00416 0.00222 -0.00132 0.00333 -0.00141 D2 -0.00716 -0.00174 0.00073 0.00135 0.00157 D3 0.00319 0.00021 0.00008 0.00347 -0.00050 A5 A6 A7 A8 A9 A5 0.15945 A6 0.00565 0.10171 A7 -0.01991 0.00899 0.20051 A8 0.00039 0.00057 0.00038 0.01735 A9 0.00072 0.00407 0.01662 0.00055 0.01139 D1 0.00052 -0.00417 0.01051 -0.00004 -0.00126 D2 0.00094 -0.00242 -0.01037 0.00163 0.00115 D3 -0.00072 -0.00295 0.00157 -0.00170 0.00118 D1 D2 D3 D1 0.00328 D2 -0.00165 0.00390 D3 -0.00035 -0.00013 0.00257 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00066 0.00829 0.01643 0.03924 0.05861 Eigenvalues --- 0.08994 0.11478 0.15473 0.16001 0.20797 Eigenvalues --- 0.44959 0.45321 0.45895 0.52677 0.59098 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-1.39136096D-05. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.50974 -2.00000 1.49026 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01821599 RMS(Int)= 0.00045729 Iteration 2 RMS(Cart)= 0.00052660 RMS(Int)= 0.00004369 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00004369 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91872 -0.00007 -0.00010 0.00014 0.00004 1.91876 R2 1.91931 0.00011 0.00006 -0.00018 -0.00013 1.91918 R3 1.91935 -0.00001 0.00009 -0.00013 -0.00004 1.91931 R4 3.66674 0.00008 0.00196 -0.00544 -0.00348 3.66325 R5 1.81750 -0.00012 -0.00029 -0.00005 -0.00033 1.81717 R6 1.84932 -0.00028 -0.00043 0.00028 -0.00015 1.84917 A1 1.87396 -0.00006 -0.00029 0.00076 0.00054 1.87449 A2 1.87397 0.00011 0.00028 -0.00056 -0.00035 1.87361 A3 2.12974 -0.00026 0.00111 -0.01390 -0.01280 2.11694 A4 1.87189 -0.00002 0.00017 0.00000 0.00022 1.87210 A5 1.83356 0.00024 0.00099 0.00026 0.00132 1.83487 A6 1.86740 0.00001 -0.00239 0.01459 0.01216 1.87957 A7 1.84784 -0.00046 -0.00055 0.00156 0.00101 1.84885 A8 3.31142 -0.00007 0.00011 -0.00688 -0.00678 3.30464 A9 3.23904 -0.00029 -0.01187 -0.03897 -0.05083 3.18822 D1 -0.23908 -0.00002 -0.01245 0.04807 0.03553 -0.20355 D2 -2.38564 0.00005 -0.01190 0.05931 0.04742 -2.33822 D3 1.93824 -0.00005 -0.01183 0.05214 0.04040 1.97864 Item Value Threshold Converged? Maximum Force 0.000457 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.030689 0.001800 NO RMS Displacement 0.018195 0.001200 NO Predicted change in Energy=-6.333193D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.020474 -0.011507 -0.024025 2 1 0 -0.051214 0.029200 0.990058 3 1 0 0.953562 0.063459 -0.301605 4 1 0 -0.342360 -0.934428 -0.299997 5 8 0 -1.364183 1.870551 -1.787548 6 1 0 -1.986643 2.430121 -1.314151 7 1 0 -0.958453 1.289478 -1.112811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015365 0.000000 3 H 1.015586 1.636808 0.000000 4 H 1.015654 1.636334 1.635602 0.000000 5 O 2.908215 3.581837 3.293258 3.335391 0.000000 6 H 3.389955 3.849634 3.907831 3.879737 0.961602 7 H 1.938510 2.614085 2.411841 2.446629 0.978536 6 7 6 H 0.000000 7 H 1.548799 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.369477 0.023133 -0.000662 2 1 0 1.907145 0.867136 -0.172525 3 1 0 1.632372 -0.654212 -0.710244 4 1 0 1.667805 -0.348669 0.896176 5 8 0 -1.535919 -0.104868 0.000883 6 1 0 -1.937430 0.768895 -0.001427 7 1 0 -0.568874 0.043868 -0.014415 --------------------------------------------------------------------- Rotational constants (GHZ): 148.6361765 6.4435704 6.3862441 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.9607028857 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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. Nuclear repulsion after empirical dispersion term = 38.9575725645 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.02D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391239/Gau-800135.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999813 -0.019319 -0.000454 -0.000308 Ang= -2.21 deg. ExpMin= 6.39D-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. Keep R1 ints in memory in canonical form, NReq=21000565. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -133.057303389 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000041346 -0.000129638 0.000069262 2 1 0.000053382 0.000147597 -0.000077350 3 1 0.000187161 -0.000051285 0.000108991 4 1 -0.000014662 0.000026439 -0.000064427 5 8 0.000283275 0.000039835 -0.000387156 6 1 0.000069275 -0.000116516 0.000309577 7 1 -0.000537086 0.000083569 0.000041104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000537086 RMS 0.000189184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000602153 RMS 0.000177156 Search for a local minimum. Step number 7 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.36D-05 DEPred=-6.33D-06 R= 2.14D+00 TightC=F SS= 1.41D+00 RLast= 9.00D-02 DXNew= 7.9829D-01 2.7001D-01 Trust test= 2.14D+00 RLast= 9.00D-02 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45086 R2 -0.00328 0.46032 R3 -0.00155 0.00183 0.45371 R4 -0.00045 0.00189 -0.00044 0.04518 R5 0.00488 -0.00500 -0.00594 0.00234 0.56779 R6 0.00499 -0.00728 -0.00420 0.00175 0.01654 A1 0.00033 -0.00114 0.00086 -0.00240 -0.00373 A2 -0.00041 0.00109 -0.00049 0.00161 0.00211 A3 0.00043 0.00024 -0.00079 -0.00480 0.00039 A4 0.00041 -0.00021 -0.00091 0.00077 0.00302 A5 -0.00252 0.00551 0.00117 -0.00129 -0.00301 A6 0.00197 -0.00596 0.00000 0.00673 0.00183 A7 0.00985 -0.01676 -0.00502 -0.00640 0.01304 A8 -0.00071 -0.00066 0.00206 -0.00086 -0.00801 A9 0.00014 -0.00149 0.00053 0.00112 -0.00134 D1 0.00266 -0.00491 -0.00171 0.00080 0.00499 D2 -0.00319 0.00446 0.00314 -0.00030 -0.00958 D3 0.00056 -0.00004 -0.00124 0.00062 0.00436 R6 A1 A2 A3 A4 R6 0.52766 A1 0.00002 0.15994 A2 -0.00049 -0.00050 0.16062 A3 0.00344 -0.00078 0.00006 0.11458 A4 0.00138 0.00120 -0.00033 0.00185 0.15843 A5 -0.00220 -0.00430 0.00289 -0.00019 0.00122 A6 -0.00210 0.00527 -0.00315 0.04882 -0.00308 A7 0.02075 0.00638 -0.00511 -0.00020 -0.00064 A8 -0.00440 0.00200 -0.00147 -0.00222 -0.00102 A9 -0.00177 0.00202 -0.00159 -0.00891 0.00003 D1 0.00450 0.00279 -0.00173 0.00317 -0.00160 D2 -0.00783 -0.00189 0.00083 0.00148 0.00173 D3 0.00233 -0.00021 0.00046 0.00293 -0.00035 A5 A6 A7 A8 A9 A5 0.15673 A6 0.00421 0.10272 A7 -0.01599 0.01662 0.21461 A8 0.00095 0.00176 0.00151 0.01711 A9 0.00527 0.00364 0.00404 -0.00072 0.00635 D1 0.00028 -0.00374 0.01244 0.00012 -0.00129 D2 0.00097 -0.00267 -0.01052 0.00176 0.00099 D3 -0.00024 -0.00294 -0.00013 -0.00190 0.00061 D1 D2 D3 D1 0.00337 D2 -0.00163 0.00381 D3 -0.00038 -0.00014 0.00255 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00444 0.01601 0.04040 0.05749 Eigenvalues --- 0.08984 0.11488 0.15485 0.16003 0.22008 Eigenvalues --- 0.44958 0.45311 0.46178 0.52335 0.57653 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 RFO step: Lambda=-1.39345055D-05. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.49005 -1.94852 0.76567 -0.30721 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.01988363 RMS(Int)= 0.00069184 Iteration 2 RMS(Cart)= 0.00068374 RMS(Int)= 0.00004132 Iteration 3 RMS(Cart)= 0.00000122 RMS(Int)= 0.00004131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004131 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91876 -0.00007 -0.00001 -0.00008 -0.00008 1.91868 R2 1.91918 0.00015 -0.00000 0.00016 0.00016 1.91934 R3 1.91931 -0.00000 -0.00011 0.00006 -0.00005 1.91926 R4 3.66325 0.00011 -0.00212 0.00254 0.00042 3.66367 R5 1.81717 0.00004 -0.00027 0.00041 0.00013 1.81730 R6 1.84917 -0.00013 -0.00034 0.00029 -0.00005 1.84911 A1 1.87449 -0.00012 0.00034 -0.00088 -0.00049 1.87401 A2 1.87361 0.00012 -0.00005 0.00050 0.00037 1.87398 A3 2.11694 -0.00017 -0.01328 -0.00099 -0.01430 2.10264 A4 1.87210 -0.00001 0.00018 0.00019 0.00038 1.87248 A5 1.83487 0.00022 0.00216 0.00079 0.00299 1.83786 A6 1.87957 -0.00004 0.01173 0.00050 0.01217 1.89174 A7 1.84885 -0.00060 -0.00062 -0.00245 -0.00307 1.84578 A8 3.30464 -0.00007 -0.01237 0.00037 -0.01202 3.29263 A9 3.18822 -0.00017 -0.06185 0.00023 -0.06160 3.12661 D1 -0.20355 -0.00004 0.03126 -0.00052 0.03064 -0.17291 D2 -2.33822 0.00005 0.04437 0.00060 0.04500 -2.29322 D3 1.97864 -0.00003 0.03636 -0.00008 0.03635 2.01499 Item Value Threshold Converged? Maximum Force 0.000602 0.000450 NO RMS Force 0.000177 0.000300 YES Maximum Displacement 0.032648 0.001800 NO RMS Displacement 0.019893 0.001200 NO Predicted change in Energy=-6.762201D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.022280 -0.014964 -0.029149 2 1 0 -0.063275 0.040505 0.983825 3 1 0 0.953291 0.070950 -0.298339 4 1 0 -0.327615 -0.946575 -0.294426 5 8 0 -1.370065 1.870516 -1.788530 6 1 0 -1.969366 2.442258 -1.299895 7 1 0 -0.970454 1.274183 -1.123566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015320 0.000000 3 H 1.015669 1.636545 0.000000 4 H 1.015628 1.636499 1.635877 0.000000 5 O 2.909807 3.569677 3.295009 3.354854 0.000000 6 H 3.382880 3.823216 3.894630 3.897500 0.961673 7 H 1.938732 2.605002 2.414450 2.456111 0.978508 6 7 6 H 0.000000 7 H 1.547035 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.369565 0.021883 0.000707 2 1 0 1.890129 0.881726 -0.142678 3 1 0 1.631466 -0.618740 -0.742660 4 1 0 1.689121 -0.383810 0.875234 5 8 0 -1.537469 -0.105131 -0.000268 6 1 0 -1.928803 0.773314 0.002198 7 1 0 -0.569116 0.035372 0.005099 --------------------------------------------------------------------- Rotational constants (GHZ): 148.0802891 6.4395881 6.3813696 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.9537089891 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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. Nuclear repulsion after empirical dispersion term = 38.9505785835 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.01D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391239/Gau-800135.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999842 -0.017769 -0.000478 -0.000300 Ang= -2.04 deg. ExpMin= 6.39D-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. Keep R1 ints in memory in canonical form, NReq=21000565. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -133.057311525 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000021267 -0.000122624 0.000023276 2 1 0.000026018 0.000063368 -0.000016262 3 1 0.000080957 -0.000035358 0.000059630 4 1 -0.000002990 0.000010277 -0.000027072 5 8 0.000060738 -0.000040512 -0.000185400 6 1 -0.000010048 -0.000033801 0.000122287 7 1 -0.000133408 0.000158650 0.000023541 ------------------------------------------------------------------- Cartesian Forces: Max 0.000185400 RMS 0.000079468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000212480 RMS 0.000071978 Search for a local minimum. Step number 8 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -8.14D-06 DEPred=-6.76D-06 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 9.27D-02 DXNew= 7.9829D-01 2.7815D-01 Trust test= 1.20D+00 RLast= 9.27D-02 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45026 R2 -0.00217 0.45849 R3 -0.00138 0.00145 0.45370 R4 0.00046 0.00034 -0.00052 0.04458 R5 0.00486 -0.00435 -0.00607 0.00255 0.56939 R6 0.00391 -0.00474 -0.00411 0.00358 0.01800 A1 -0.00086 0.00078 0.00124 -0.00114 -0.00451 A2 0.00052 -0.00055 -0.00075 0.00034 0.00238 A3 0.00024 0.00088 -0.00095 -0.00361 0.00111 A4 0.00069 -0.00064 -0.00103 0.00052 0.00327 A5 -0.00121 0.00281 0.00115 -0.00309 -0.00382 A6 0.00082 -0.00374 0.00018 0.00749 0.00215 A7 0.00554 -0.00938 -0.00370 -0.00012 0.01115 A8 -0.00098 -0.00026 0.00217 -0.00016 -0.00824 A9 -0.00059 0.00074 0.00042 0.00329 0.00070 D1 0.00262 -0.00490 -0.00166 0.00105 0.00483 D2 -0.00336 0.00475 0.00317 -0.00047 -0.00961 D3 0.00039 0.00043 -0.00128 0.00086 0.00475 R6 A1 A2 A3 A4 R6 0.52688 A1 -0.00263 0.15805 A2 0.00142 0.00119 0.15920 A3 0.00306 -0.00137 0.00049 0.11241 A4 0.00199 0.00166 -0.00073 0.00183 0.15829 A5 -0.00021 -0.00182 0.00081 0.00162 0.00075 A6 -0.00358 0.00316 -0.00139 0.04939 -0.00254 A7 0.01123 -0.00117 0.00132 -0.00305 0.00102 A8 -0.00525 0.00149 -0.00102 -0.00264 -0.00094 A9 -0.00188 -0.00034 -0.00003 -0.00967 0.00049 D1 0.00423 0.00271 -0.00167 0.00307 -0.00160 D2 -0.00799 -0.00208 0.00103 0.00159 0.00181 D3 0.00232 -0.00065 0.00078 0.00288 -0.00026 A5 A6 A7 A8 A9 A5 0.15369 A6 0.00544 0.10076 A7 -0.00535 0.00832 0.18521 A8 0.00211 0.00099 -0.00033 0.01705 A9 0.00729 0.00268 -0.00410 -0.00159 0.00697 D1 0.00067 -0.00404 0.01222 0.00021 -0.00154 D2 0.00086 -0.00272 -0.01144 0.00160 0.00083 D3 -0.00002 -0.00308 -0.00182 -0.00212 0.00070 D1 D2 D3 D1 0.00343 D2 -0.00171 0.00389 D3 -0.00048 -0.00012 0.00259 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00060 0.00438 0.01614 0.04003 0.05708 Eigenvalues --- 0.08907 0.11454 0.15400 0.16007 0.18591 Eigenvalues --- 0.44941 0.45314 0.45910 0.52080 0.57784 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 RFO step: Lambda=-8.74523770D-07. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.54614 -1.36859 0.84905 -0.02660 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00420769 RMS(Int)= 0.00003585 Iteration 2 RMS(Cart)= 0.00002550 RMS(Int)= 0.00002615 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91868 -0.00001 -0.00007 0.00004 -0.00003 1.91865 R2 1.91934 0.00006 0.00017 -0.00001 0.00016 1.91950 R3 1.91926 -0.00000 0.00001 -0.00002 -0.00002 1.91924 R4 3.66367 0.00012 0.00283 0.00198 0.00481 3.66848 R5 1.81730 0.00005 0.00033 -0.00013 0.00020 1.81750 R6 1.84911 -0.00002 0.00011 -0.00017 -0.00005 1.84906 A1 1.87401 -0.00006 -0.00067 0.00008 -0.00058 1.87343 A2 1.87398 0.00005 0.00045 -0.00005 0.00045 1.87443 A3 2.10264 -0.00007 0.00227 -0.00094 0.00136 2.10400 A4 1.87248 -0.00001 0.00004 -0.00009 -0.00009 1.87239 A5 1.83786 0.00012 0.00052 0.00059 0.00110 1.83896 A6 1.89174 -0.00002 -0.00284 0.00048 -0.00233 1.88940 A7 1.84578 -0.00021 -0.00234 0.00053 -0.00181 1.84397 A8 3.29263 -0.00001 -0.00082 -0.00033 -0.00114 3.29149 A9 3.12661 0.00002 0.00730 0.00037 0.00766 3.13427 D1 -0.17291 -0.00001 -0.01066 0.00016 -0.01048 -0.18339 D2 -2.29322 0.00002 -0.01227 0.00010 -0.01212 -2.30534 D3 2.01499 -0.00002 -0.01140 -0.00030 -0.01177 2.00322 Item Value Threshold Converged? Maximum Force 0.000212 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.008486 0.001800 NO RMS Displacement 0.004212 0.001200 NO Predicted change in Energy=-1.632295D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.021415 -0.014847 -0.028344 2 1 0 -0.061507 0.040058 0.984682 3 1 0 0.954536 0.067514 -0.297593 4 1 0 -0.330334 -0.945016 -0.294502 5 8 0 -1.368880 1.873307 -1.789472 6 1 0 -1.973857 2.438531 -1.300039 7 1 0 -0.968307 1.277327 -1.124813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015305 0.000000 3 H 1.015755 1.636254 0.000000 4 H 1.015620 1.636749 1.635884 0.000000 5 O 2.912449 3.572948 3.299220 3.355064 0.000000 6 H 3.383534 3.824881 3.898988 3.893670 0.961779 7 H 1.941278 2.608274 2.417698 2.456671 0.978480 6 7 6 H 0.000000 7 H 1.546037 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.370765 0.021935 0.000451 2 1 0 1.892303 0.879586 -0.152119 3 1 0 1.634855 -0.627750 -0.734344 4 1 0 1.687276 -0.373410 0.880796 5 8 0 -1.538911 -0.105129 -0.000227 6 1 0 -1.928034 0.774415 0.001765 7 1 0 -0.570470 0.034651 0.002559 --------------------------------------------------------------------- Rotational constants (GHZ): 148.0145931 6.4290572 6.3709461 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.9379092763 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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. Nuclear repulsion after empirical dispersion term = 38.9347808697 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.01D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391239/Gau-800135.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999988 0.004825 0.000095 0.000052 Ang= 0.55 deg. Keep R1 ints in memory in canonical form, NReq=21000565. 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. SCF Done: E(RB3LYP) = -133.057312438 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000076982 -0.000044008 -0.000046114 2 1 -0.000030408 0.000035114 -0.000004103 3 1 0.000009964 -0.000035632 0.000035203 4 1 -0.000001462 -0.000004406 0.000013683 5 8 0.000016725 -0.000031504 0.000054963 6 1 -0.000000178 -0.000008420 -0.000008648 7 1 -0.000071623 0.000088855 -0.000044984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088855 RMS 0.000040514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000089888 RMS 0.000037509 Search for a local minimum. Step number 9 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 DE= -9.13D-07 DEPred=-1.63D-07 R= 5.59D+00 Trust test= 5.59D+00 RLast= 2.22D-02 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45035 R2 -0.00232 0.45856 R3 -0.00148 0.00169 0.45370 R4 0.00106 -0.00385 0.00007 0.03167 R5 0.00526 -0.00575 -0.00592 -0.00358 0.56791 R6 0.00363 -0.00232 -0.00447 0.00626 0.02172 A1 -0.00092 0.00153 0.00099 0.00388 -0.00256 A2 0.00037 -0.00042 -0.00054 -0.00256 0.00130 A3 -0.00095 0.00677 -0.00127 0.00856 0.00701 A4 0.00075 -0.00072 -0.00105 0.00078 0.00331 A5 -0.00032 -0.00304 0.00189 -0.01752 -0.01180 A6 0.00136 -0.00529 -0.00010 0.00593 0.00243 A7 0.00594 -0.00919 -0.00457 0.01545 0.01634 A8 -0.00109 0.00028 0.00205 0.00175 -0.00729 A9 -0.00017 -0.00107 0.00047 -0.00092 -0.00085 D1 0.00290 -0.00577 -0.00170 0.00164 0.00453 D2 -0.00354 0.00539 0.00318 -0.00041 -0.00918 D3 0.00027 0.00118 -0.00137 0.00138 0.00562 R6 A1 A2 A3 A4 R6 0.52968 A1 -0.00489 0.15656 A2 0.00307 0.00165 0.15940 A3 0.00187 -0.00737 0.00487 0.10433 A4 0.00189 0.00176 -0.00081 0.00139 0.15821 A5 0.00113 0.00461 -0.00328 0.01385 0.00111 A6 -0.00313 0.00436 -0.00278 0.04833 -0.00231 A7 0.00226 -0.00418 0.00106 -0.02444 0.00130 A8 -0.00597 0.00074 -0.00059 -0.00440 -0.00094 A9 -0.00078 0.00157 -0.00145 -0.00689 0.00064 D1 0.00313 0.00328 -0.00234 0.00119 -0.00164 D2 -0.00744 -0.00261 0.00149 0.00221 0.00187 D3 0.00305 -0.00127 0.00129 0.00294 -0.00028 A5 A6 A7 A8 A9 A5 0.13854 A6 0.00428 0.10286 A7 0.01623 0.01366 0.18316 A8 0.00444 0.00097 -0.00247 0.01667 A9 0.00274 0.00338 0.00251 -0.00105 0.00622 D1 0.00205 -0.00314 0.01518 0.00029 -0.00106 D2 0.00052 -0.00312 -0.01365 0.00147 0.00074 D3 0.00008 -0.00318 -0.00448 -0.00234 0.00087 D1 D2 D3 D1 0.00398 D2 -0.00200 0.00401 D3 -0.00084 0.00008 0.00281 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00063 0.00467 0.01352 0.02497 0.04819 Eigenvalues --- 0.08702 0.11370 0.13794 0.15989 0.19396 Eigenvalues --- 0.44943 0.45305 0.45980 0.52027 0.57995 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 RFO step: Lambda=-6.53279000D-07. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.42942 -0.31184 -0.11758 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00222009 RMS(Int)= 0.00000423 Iteration 2 RMS(Cart)= 0.00000362 RMS(Int)= 0.00000171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91865 -0.00000 -0.00002 0.00001 -0.00001 1.91864 R2 1.91950 -0.00000 0.00009 -0.00003 0.00006 1.91956 R3 1.91924 0.00000 -0.00001 -0.00000 -0.00001 1.91923 R4 3.66848 0.00006 0.00212 0.00160 0.00372 3.67220 R5 1.81750 -0.00001 0.00010 -0.00002 0.00008 1.81758 R6 1.84906 -0.00006 -0.00003 -0.00013 -0.00016 1.84890 A1 1.87343 -0.00001 -0.00031 0.00006 -0.00024 1.87318 A2 1.87443 0.00001 0.00024 -0.00018 0.00005 1.87449 A3 2.10400 -0.00009 -0.00110 -0.00131 -0.00241 2.10159 A4 1.87239 -0.00001 0.00000 0.00003 0.00004 1.87243 A5 1.83896 0.00009 0.00082 0.00081 0.00163 1.84059 A6 1.88940 0.00002 0.00043 0.00071 0.00113 1.89054 A7 1.84397 0.00001 -0.00114 0.00032 -0.00082 1.84315 A8 3.29149 -0.00000 -0.00190 -0.00048 -0.00239 3.28910 A9 3.13427 0.00000 -0.00395 0.00159 -0.00236 3.13191 D1 -0.18339 0.00002 -0.00090 0.00087 -0.00003 -0.18342 D2 -2.30534 0.00001 0.00009 0.00071 0.00080 -2.30454 D3 2.00322 -0.00003 -0.00078 -0.00004 -0.00082 2.00241 Item Value Threshold Converged? Maximum Force 0.000090 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004197 0.001800 NO RMS Displacement 0.002219 0.001200 NO Predicted change in Energy=-3.261888D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.020879 -0.015546 -0.028826 2 1 0 -0.062676 0.041627 0.984002 3 1 0 0.955625 0.066177 -0.296380 4 1 0 -0.329352 -0.946285 -0.293470 5 8 0 -1.369694 1.874782 -1.790072 6 1 0 -1.974022 2.438742 -1.298300 7 1 0 -0.968767 1.277378 -1.127034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015301 0.000000 3 H 1.015787 1.636129 0.000000 4 H 1.015612 1.636772 1.635926 0.000000 5 O 2.914555 3.572708 3.302919 3.358652 0.000000 6 H 3.383764 3.822081 3.900735 3.895257 0.961823 7 H 1.943246 2.608554 2.420800 2.459340 0.978393 6 7 6 H 0.000000 7 H 1.545522 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.371672 0.021693 0.000490 2 1 0 1.890418 0.880998 -0.152259 3 1 0 1.637582 -0.626923 -0.734637 4 1 0 1.689892 -0.372813 0.880586 5 8 0 -1.540120 -0.105183 -0.000288 6 1 0 -1.927093 0.775357 0.001866 7 1 0 -0.571539 0.032991 0.003314 --------------------------------------------------------------------- Rotational constants (GHZ): 147.9066366 6.4207097 6.3625665 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.9255351587 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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. Nuclear repulsion after empirical dispersion term = 38.9224084056 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.01D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391239/Gau-800135.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000090 -0.000013 -0.000053 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=21000565. 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. SCF Done: E(RB3LYP) = -133.057312875 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000091683 -0.000000788 -0.000066217 2 1 -0.000043349 0.000020439 0.000007056 3 1 -0.000023848 -0.000033528 0.000019177 4 1 -0.000000949 -0.000008679 0.000017139 5 8 -0.000026796 -0.000015101 0.000127003 6 1 -0.000000616 0.000003588 -0.000065016 7 1 0.000003875 0.000034069 -0.000039142 ------------------------------------------------------------------- Cartesian Forces: Max 0.000127003 RMS 0.000044504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000103522 RMS 0.000038261 Search for a local minimum. Step number 10 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 DE= -4.37D-07 DEPred=-3.26D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 6.08D-03 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45061 R2 -0.00328 0.46218 R3 -0.00127 0.00106 0.45372 R4 -0.00017 -0.00003 -0.00046 0.03168 R5 0.00396 -0.00146 -0.00618 0.00044 0.57121 R6 0.00351 -0.00138 -0.00447 0.00962 0.02241 A1 -0.00014 -0.00129 0.00145 0.00060 -0.00577 A2 -0.00020 0.00173 -0.00094 0.00078 0.00390 A3 -0.00091 0.00731 -0.00156 0.01605 0.00835 A4 0.00090 -0.00114 -0.00102 0.00033 0.00301 A5 -0.00033 -0.00332 0.00186 -0.02426 -0.01165 A6 0.00090 -0.00437 0.00017 0.00516 0.00173 A7 0.00920 -0.02161 -0.00237 0.00238 0.00139 A8 -0.00079 -0.00075 0.00211 0.00117 -0.00802 A9 -0.00015 -0.00143 0.00074 -0.00268 -0.00220 D1 0.00303 -0.00673 -0.00140 0.00165 0.00276 D2 -0.00395 0.00689 0.00295 0.00072 -0.00752 D3 0.00040 0.00109 -0.00145 0.00097 0.00592 R6 A1 A2 A3 A4 R6 0.52859 A1 -0.00526 0.15878 A2 0.00277 -0.00001 0.16044 A3 -0.00286 -0.00753 0.00348 0.09267 A4 0.00202 0.00209 -0.00101 0.00159 0.15814 A5 0.00624 0.00441 -0.00166 0.02529 0.00069 A6 -0.00285 0.00374 -0.00202 0.05074 -0.00213 A7 -0.00141 0.00560 -0.00649 -0.02681 0.00283 A8 -0.00643 0.00149 -0.00133 -0.00554 -0.00076 A9 -0.00034 0.00198 -0.00146 -0.00503 0.00072 D1 0.00139 0.00398 -0.00306 -0.00032 -0.00141 D2 -0.00675 -0.00374 0.00239 0.00283 0.00177 D3 0.00385 -0.00111 0.00124 0.00321 -0.00037 A5 A6 A7 A8 A9 A5 0.12652 A6 0.00325 0.10078 A7 0.01781 0.01035 0.22601 A8 0.00534 0.00105 0.00090 0.01674 A9 0.00130 0.00226 0.00390 -0.00070 0.00572 D1 0.00404 -0.00375 0.01834 0.00057 -0.00115 D2 0.00008 -0.00302 -0.01879 0.00102 0.00056 D3 -0.00057 -0.00284 -0.00413 -0.00233 0.00110 D1 D2 D3 D1 0.00420 D2 -0.00252 0.00461 D3 -0.00096 0.00019 0.00299 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00061 0.00455 0.00998 0.02058 0.04488 Eigenvalues --- 0.08427 0.11318 0.13531 0.15993 0.23351 Eigenvalues --- 0.44949 0.45327 0.46596 0.51960 0.58201 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-4.06165007D-07. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 2.57541 -2.00000 0.26916 0.15543 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00220413 RMS(Int)= 0.00000427 Iteration 2 RMS(Cart)= 0.00000337 RMS(Int)= 0.00000218 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91864 0.00001 0.00001 0.00002 0.00003 1.91867 R2 1.91956 -0.00003 0.00000 -0.00004 -0.00004 1.91952 R3 1.91923 0.00000 -0.00001 0.00001 0.00000 1.91923 R4 3.67220 0.00001 0.00375 -0.00023 0.00352 3.67572 R5 1.81758 -0.00003 0.00002 -0.00005 -0.00003 1.81755 R6 1.84890 -0.00004 -0.00023 -0.00000 -0.00023 1.84867 A1 1.87318 0.00001 -0.00006 0.00007 0.00001 1.87319 A2 1.87449 -0.00001 -0.00016 0.00003 -0.00013 1.87436 A3 2.10159 -0.00008 -0.00215 -0.00090 -0.00305 2.09854 A4 1.87243 -0.00001 0.00004 -0.00004 -0.00001 1.87242 A5 1.84059 0.00006 0.00164 0.00054 0.00217 1.84277 A6 1.89054 0.00002 0.00089 0.00038 0.00126 1.89180 A7 1.84315 0.00010 -0.00005 0.00028 0.00024 1.84339 A8 3.28910 0.00001 -0.00141 -0.00023 -0.00164 3.28747 A9 3.13191 0.00001 0.00260 0.00005 0.00265 3.13456 D1 -0.18342 0.00002 -0.00036 0.00003 -0.00033 -0.18375 D2 -2.30454 -0.00000 -0.00059 0.00006 -0.00053 -2.30507 D3 2.00241 -0.00003 -0.00194 -0.00032 -0.00227 2.00013 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.004164 0.001800 NO RMS Displacement 0.002203 0.001200 NO Predicted change in Energy=-1.486367D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.020005 -0.016221 -0.029393 2 1 0 -0.063831 0.043130 0.983240 3 1 0 0.957106 0.063973 -0.295107 4 1 0 -0.328811 -0.947265 -0.292578 5 8 0 -1.370677 1.876012 -1.790318 6 1 0 -1.975219 2.438782 -1.297474 7 1 0 -0.968327 1.278463 -1.128450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015318 0.000000 3 H 1.015767 1.636129 0.000000 4 H 1.015613 1.636707 1.635907 0.000000 5 O 2.916456 3.572104 3.307221 3.361488 0.000000 6 H 3.384956 3.820237 3.904226 3.896895 0.961809 7 H 1.945109 2.608333 2.424199 2.462017 0.978274 6 7 6 H 0.000000 7 H 1.545555 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.372545 0.021425 0.000452 2 1 0 1.888287 0.882404 -0.153154 3 1 0 1.641194 -0.627196 -0.733647 4 1 0 1.691823 -0.370695 0.881232 5 8 0 -1.541159 -0.105240 -0.000224 6 1 0 -1.927315 0.775643 0.001724 7 1 0 -0.572535 0.031796 0.002475 --------------------------------------------------------------------- Rotational constants (GHZ): 147.8377042 6.4128297 6.3546934 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.9141441234 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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. Nuclear repulsion after empirical dispersion term = 38.9110191382 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.01D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391239/Gau-800135.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000553 0.000013 -0.000086 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=21000565. 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. SCF Done: E(RB3LYP) = -133.057313261 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000050362 0.000025905 -0.000053865 2 1 -0.000028364 0.000016594 0.000000290 3 1 -0.000013251 -0.000024600 0.000013305 4 1 -0.000006887 -0.000000585 0.000003607 5 8 -0.000023972 0.000011307 0.000065828 6 1 0.000000409 -0.000000989 -0.000043007 7 1 0.000021704 -0.000027632 0.000013842 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065828 RMS 0.000028048 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065141 RMS 0.000025717 Search for a local minimum. Step number 11 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 DE= -3.87D-07 DEPred=-1.49D-07 R= 2.60D+00 Trust test= 2.60D+00 RLast= 6.59D-03 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45028 R2 -0.00220 0.45927 R3 -0.00143 0.00152 0.45364 R4 -0.00016 0.00280 -0.00082 0.04392 R5 0.00508 -0.00421 -0.00564 0.00502 0.56854 R6 0.00449 -0.00560 -0.00380 0.00511 0.01737 A1 -0.00098 0.00075 0.00113 -0.00275 -0.00406 A2 0.00062 -0.00063 -0.00060 0.00191 0.00166 A3 0.00092 0.00120 -0.00068 0.01733 0.00171 A4 0.00086 -0.00133 -0.00099 -0.00080 0.00260 A5 -0.00203 0.00224 0.00100 -0.02623 -0.00536 A6 0.00070 -0.00289 0.00001 0.00901 0.00347 A7 0.00541 -0.01163 -0.00396 -0.00826 0.01068 A8 -0.00101 -0.00018 0.00197 0.00024 -0.00731 A9 -0.00071 0.00063 0.00045 -0.00170 0.00006 D1 0.00282 -0.00617 -0.00149 0.00146 0.00328 D2 -0.00364 0.00635 0.00306 0.00256 -0.00783 D3 0.00053 0.00053 -0.00135 0.00043 0.00512 R6 A1 A2 A3 A4 R6 0.52782 A1 -0.00153 0.15750 A2 0.00008 0.00174 0.15853 A3 -0.00975 -0.00291 -0.00068 0.07774 A4 0.00245 0.00235 -0.00100 0.00146 0.15818 A5 0.01325 0.00021 0.00218 0.03965 0.00089 A6 -0.00400 0.00231 -0.00129 0.05200 -0.00246 A7 0.01346 -0.00122 0.00166 -0.00597 0.00351 A8 -0.00528 0.00110 -0.00084 -0.00461 -0.00066 A9 0.00103 0.00031 0.00002 -0.00173 0.00048 D1 0.00178 0.00353 -0.00263 0.00078 -0.00137 D2 -0.00820 -0.00347 0.00180 0.00137 0.00166 D3 0.00365 -0.00058 0.00095 0.00173 -0.00039 A5 A6 A7 A8 A9 A5 0.11254 A6 0.00210 0.10151 A7 -0.00100 0.00491 0.19194 A8 0.00455 0.00060 -0.00117 0.01651 A9 -0.00178 0.00230 -0.00310 -0.00106 0.00508 D1 0.00321 -0.00414 0.01636 0.00041 -0.00146 D2 0.00130 -0.00226 -0.01693 0.00109 0.00130 D3 0.00080 -0.00282 -0.00220 -0.00219 0.00113 D1 D2 D3 D1 0.00416 D2 -0.00245 0.00464 D3 -0.00095 0.00008 0.00290 ITU= 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00059 0.00441 0.00800 0.01968 0.04419 Eigenvalues --- 0.08185 0.11272 0.13328 0.16026 0.19308 Eigenvalues --- 0.44939 0.45317 0.45990 0.52278 0.57685 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 11 10 9 8 7 6 5 4 3 2 RFO step: Lambda=-2.30469845D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.46843 -0.33601 -0.00490 -0.12752 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00161936 RMS(Int)= 0.00000274 Iteration 2 RMS(Cart)= 0.00000228 RMS(Int)= 0.00000093 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91867 0.00000 0.00001 0.00000 0.00001 1.91869 R2 1.91952 -0.00002 0.00001 -0.00003 -0.00002 1.91950 R3 1.91923 0.00000 -0.00000 0.00000 -0.00000 1.91923 R4 3.67572 -0.00003 0.00275 -0.00102 0.00174 3.67746 R5 1.81755 -0.00002 0.00002 -0.00004 -0.00002 1.81754 R6 1.84867 0.00000 -0.00013 0.00002 -0.00012 1.84855 A1 1.87319 0.00001 -0.00010 0.00012 0.00002 1.87321 A2 1.87436 0.00000 0.00000 -0.00006 -0.00006 1.87429 A3 2.09854 -0.00005 -0.00157 -0.00060 -0.00217 2.09638 A4 1.87242 -0.00001 -0.00001 0.00002 0.00001 1.87244 A5 1.84277 0.00005 0.00137 0.00034 0.00172 1.84448 A6 1.89180 -0.00000 0.00044 0.00023 0.00067 1.89248 A7 1.84339 0.00007 -0.00023 0.00038 0.00015 1.84354 A8 3.28747 0.00001 -0.00123 0.00004 -0.00118 3.28629 A9 3.13456 0.00000 0.00191 -0.00002 0.00188 3.13644 D1 -0.18375 0.00002 -0.00149 0.00001 -0.00149 -0.18524 D2 -2.30507 -0.00001 -0.00169 -0.00006 -0.00175 -2.30682 D3 2.00013 -0.00002 -0.00267 -0.00033 -0.00300 1.99713 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.003264 0.001800 NO RMS Displacement 0.001619 0.001200 NO Predicted change in Energy=-1.091024D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.019403 -0.016538 -0.029875 2 1 0 -0.064642 0.044390 0.982610 3 1 0 0.958159 0.062246 -0.294301 4 1 0 -0.328788 -0.947675 -0.292043 5 8 0 -1.370967 1.876999 -1.790321 6 1 0 -1.976376 2.438261 -1.296842 7 1 0 -0.967746 1.279192 -1.129309 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015325 0.000000 3 H 1.015754 1.636136 0.000000 4 H 1.015612 1.636675 1.635903 0.000000 5 O 2.917426 3.571286 3.310020 3.362999 0.000000 6 H 3.385407 3.818539 3.906665 3.897272 0.961798 7 H 1.946028 2.607783 2.426378 2.463376 0.978211 6 7 6 H 0.000000 7 H 1.545587 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.372976 0.021232 0.000391 2 1 0 1.886566 0.883192 -0.154964 3 1 0 1.643731 -0.628435 -0.731989 4 1 0 1.692799 -0.367913 0.882291 5 8 0 -1.541706 -0.105283 -0.000183 6 1 0 -1.927255 0.775856 0.001536 7 1 0 -0.573027 0.030935 0.001853 --------------------------------------------------------------------- Rotational constants (GHZ): 147.7865567 6.4088640 6.3507034 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.9083799341 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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. Nuclear repulsion after empirical dispersion term = 38.9052558309 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.01D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391239/Gau-800135.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000969 0.000016 -0.000062 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=21000565. 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. SCF Done: E(RB3LYP) = -133.057313393 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000023708 0.000039138 -0.000046780 2 1 -0.000017542 0.000012655 -0.000000802 3 1 -0.000008766 -0.000017648 0.000009393 4 1 -0.000008613 0.000002505 -0.000003243 5 8 -0.000022564 0.000024934 0.000027812 6 1 0.000000511 -0.000002661 -0.000028846 7 1 0.000033266 -0.000058923 0.000042466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000058923 RMS 0.000026226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053311 RMS 0.000021699 Search for a local minimum. Step number 12 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 DE= -1.32D-07 DEPred=-1.09D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 5.51D-03 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45022 R2 -0.00172 0.45658 R3 -0.00151 0.00194 0.45360 R4 0.00122 -0.00213 0.00001 0.04816 R5 0.00579 -0.00775 -0.00511 -0.00058 0.56435 R6 0.00416 -0.00523 -0.00392 -0.00317 0.01789 A1 -0.00150 0.00326 0.00075 0.00073 -0.00096 A2 0.00092 -0.00226 -0.00040 -0.00159 -0.00037 A3 0.00140 -0.00149 -0.00038 0.01230 -0.00123 A4 0.00069 -0.00081 -0.00104 -0.00121 0.00304 A5 -0.00256 0.00503 0.00072 -0.02253 -0.00238 A6 0.00109 -0.00415 0.00016 0.01089 0.00227 A7 0.00370 -0.00192 -0.00549 0.00972 0.02349 A8 -0.00112 0.00061 0.00181 0.00145 -0.00601 A9 -0.00065 0.00088 0.00042 0.00029 0.00066 D1 0.00284 -0.00574 -0.00163 0.00368 0.00415 D2 -0.00339 0.00517 0.00325 0.00134 -0.00926 D3 0.00040 0.00055 -0.00131 -0.00107 0.00481 R6 A1 A2 A3 A4 R6 0.53479 A1 -0.00126 0.15524 A2 0.00076 0.00335 0.15747 A3 -0.00877 -0.00066 -0.00195 0.07123 A4 0.00318 0.00198 -0.00060 0.00181 0.15821 A5 0.01329 -0.00201 0.00343 0.04678 0.00082 A6 -0.00655 0.00313 -0.00212 0.05075 -0.00279 A7 0.01185 -0.01020 0.00741 0.00355 0.00160 A8 -0.00500 0.00036 -0.00041 -0.00386 -0.00075 A9 0.00024 -0.00006 0.00006 -0.00046 0.00022 D1 0.00084 0.00304 -0.00252 0.00144 -0.00159 D2 -0.00857 -0.00245 0.00106 0.00022 0.00176 D3 0.00456 -0.00053 0.00121 0.00090 -0.00030 A5 A6 A7 A8 A9 A5 0.10491 A6 0.00289 0.10234 A7 -0.01106 0.00970 0.15716 A8 0.00376 0.00091 -0.00413 0.01621 A9 -0.00338 0.00314 -0.00380 -0.00100 0.00527 D1 0.00224 -0.00335 0.01480 0.00019 -0.00125 D2 0.00230 -0.00241 -0.01255 0.00143 0.00158 D3 0.00211 -0.00354 -0.00233 -0.00209 0.00098 D1 D2 D3 D1 0.00422 D2 -0.00214 0.00423 D3 -0.00103 -0.00006 0.00280 ITU= 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00053 0.00466 0.00726 0.01968 0.04384 Eigenvalues --- 0.07370 0.11245 0.13142 0.15715 0.16165 Eigenvalues --- 0.44940 0.45277 0.45685 0.52704 0.57622 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 12 11 10 9 8 7 6 5 4 3 RFO step: Lambda=-1.50993245D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.08119 -1.08119 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00138504 RMS(Int)= 0.00000218 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000065 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000065 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91869 0.00000 0.00001 -0.00001 0.00001 1.91869 R2 1.91950 -0.00001 -0.00003 -0.00002 -0.00004 1.91946 R3 1.91923 0.00000 -0.00000 0.00001 0.00001 1.91923 R4 3.67746 -0.00005 0.00188 -0.00195 -0.00008 3.67738 R5 1.81754 -0.00002 -0.00002 -0.00003 -0.00005 1.81749 R6 1.84855 0.00002 -0.00013 0.00009 -0.00004 1.84852 A1 1.87321 0.00001 0.00002 0.00008 0.00010 1.87330 A2 1.87429 0.00001 -0.00007 0.00001 -0.00005 1.87424 A3 2.09638 -0.00003 -0.00235 0.00120 -0.00115 2.09523 A4 1.87244 -0.00000 0.00001 0.00001 0.00002 1.87245 A5 1.84448 0.00004 0.00185 -0.00061 0.00124 1.84573 A6 1.89248 -0.00001 0.00073 -0.00077 -0.00004 1.89243 A7 1.84354 0.00004 0.00017 0.00021 0.00038 1.84393 A8 3.28629 0.00000 -0.00128 0.00097 -0.00031 3.28598 A9 3.13644 0.00000 0.00204 0.00031 0.00235 3.13879 D1 -0.18524 0.00001 -0.00161 -0.00138 -0.00299 -0.18823 D2 -2.30682 -0.00001 -0.00189 -0.00174 -0.00363 -2.31045 D3 1.99713 -0.00001 -0.00324 -0.00100 -0.00424 1.99289 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002769 0.001800 NO RMS Displacement 0.001385 0.001200 NO Predicted change in Energy=-7.548343D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.019003 -0.016463 -0.030192 2 1 0 -0.064900 0.045160 0.982225 3 1 0 0.958811 0.060841 -0.294042 4 1 0 -0.329486 -0.947352 -0.291955 5 8 0 -1.370504 1.877681 -1.789987 6 1 0 -1.977841 2.437125 -1.296866 7 1 0 -0.966841 1.279882 -1.129264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015329 0.000000 3 H 1.015732 1.636181 0.000000 4 H 1.015615 1.636649 1.635899 0.000000 5 O 2.917398 3.570419 3.311263 3.362831 0.000000 6 H 3.385498 3.817735 3.908491 3.896358 0.961772 7 H 1.945987 2.606996 2.427302 2.463307 0.978193 6 7 6 H 0.000000 7 H 1.545775 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.372959 0.021136 0.000280 2 1 0 1.885530 0.883158 -0.158090 3 1 0 1.645222 -0.631184 -0.729147 4 1 0 1.692480 -0.363930 0.884082 5 8 0 -1.541697 -0.105304 -0.000135 6 1 0 -1.927366 0.775754 0.001223 7 1 0 -0.573004 0.030687 0.001052 --------------------------------------------------------------------- Rotational constants (GHZ): 147.7730285 6.4089276 6.3507384 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.9085504277 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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. Nuclear repulsion after empirical dispersion term = 38.9054263670 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.01D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391239/Gau-800135.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999999 0.001654 0.000026 -0.000039 Ang= 0.19 deg. Keep R1 ints in memory in canonical form, NReq=21000565. 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. SCF Done: E(RB3LYP) = -133.057313511 A.U. after 6 cycles NFock= 6 Conv=0.57D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000008069 0.000030731 -0.000034545 2 1 -0.000004175 0.000013392 -0.000003361 3 1 0.000004593 -0.000010957 0.000009229 4 1 -0.000006161 0.000005376 -0.000007670 5 8 -0.000009256 0.000027642 -0.000029183 6 1 -0.000001748 -0.000004675 0.000001908 7 1 0.000024816 -0.000061509 0.000063622 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063622 RMS 0.000024823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000052947 RMS 0.000017935 Search for a local minimum. Step number 13 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 DE= -1.18D-07 DEPred=-7.55D-08 R= 1.56D+00 Trust test= 1.56D+00 RLast= 6.98D-03 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45049 R2 -0.00257 0.45882 R3 -0.00138 0.00151 0.45370 R4 0.00235 -0.00907 0.00091 0.03588 R5 0.00501 -0.00571 -0.00556 -0.00912 0.56648 R6 0.00272 0.00147 -0.00497 -0.00206 0.02604 A1 -0.00103 0.00225 0.00100 0.00629 -0.00178 A2 0.00047 -0.00083 -0.00065 -0.00376 0.00103 A3 0.00117 -0.00239 -0.00040 0.00143 -0.00286 A4 0.00050 0.00002 -0.00115 -0.00073 0.00393 A5 -0.00277 0.00763 0.00052 -0.01140 0.00084 A6 0.00167 -0.00671 0.00042 0.00808 -0.00022 A7 0.00674 -0.01018 -0.00391 0.03422 0.01574 A8 -0.00088 0.00008 0.00187 0.00319 -0.00628 A9 -0.00033 -0.00022 0.00063 0.00158 -0.00060 D1 0.00346 -0.00778 -0.00132 0.00652 0.00207 D2 -0.00353 0.00530 0.00321 -0.00148 -0.00921 D3 -0.00001 0.00184 -0.00153 -0.00357 0.00612 R6 A1 A2 A3 A4 R6 0.54156 A1 -0.00588 0.15546 A2 0.00348 0.00262 0.15813 A3 -0.00264 0.00056 -0.00148 0.06591 A4 0.00362 0.00138 -0.00023 0.00266 0.15822 A5 0.00826 -0.00432 0.00361 0.05384 0.00021 A6 -0.00668 0.00503 -0.00309 0.04752 -0.00288 A7 -0.01239 -0.00631 0.00214 0.00642 -0.00138 A8 -0.00649 0.00062 -0.00081 -0.00351 -0.00096 A9 -0.00177 0.00068 -0.00063 -0.00072 0.00003 D1 -0.00314 0.00430 -0.00371 0.00106 -0.00200 D2 -0.00645 -0.00236 0.00132 -0.00087 0.00201 D3 0.00756 -0.00135 0.00210 0.00072 -0.00002 A5 A6 A7 A8 A9 A5 0.09655 A6 0.00566 0.10238 A7 -0.01997 0.01875 0.18778 A8 0.00287 0.00164 -0.00221 0.01627 A9 -0.00377 0.00390 0.00024 -0.00069 0.00545 D1 0.00152 -0.00205 0.02217 0.00061 -0.00058 D2 0.00381 -0.00318 -0.01308 0.00146 0.00140 D3 0.00322 -0.00463 -0.00708 -0.00232 0.00059 D1 D2 D3 D1 0.00561 D2 -0.00248 0.00410 D3 -0.00190 0.00009 0.00326 ITU= 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00044 0.00477 0.00710 0.01856 0.02770 Eigenvalues --- 0.06415 0.11216 0.12632 0.15945 0.20071 Eigenvalues --- 0.44953 0.45303 0.46038 0.52695 0.58429 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 13 12 11 10 9 8 7 6 5 4 RFO step: Lambda=-1.94043359D-07. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 2.70943 -1.95626 0.24682 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00211752 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000509 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91869 -0.00000 0.00001 -0.00001 0.00000 1.91870 R2 1.91946 0.00000 -0.00006 0.00002 -0.00004 1.91941 R3 1.91923 -0.00000 0.00001 -0.00001 0.00000 1.91924 R4 3.67738 -0.00005 -0.00056 -0.00093 -0.00149 3.67590 R5 1.81749 -0.00000 -0.00008 0.00003 -0.00005 1.81744 R6 1.84852 0.00004 -0.00003 0.00008 0.00005 1.84857 A1 1.87330 -0.00000 0.00016 -0.00006 0.00010 1.87341 A2 1.87424 0.00001 -0.00008 0.00007 -0.00001 1.87423 A3 2.09523 -0.00002 -0.00143 -0.00023 -0.00166 2.09357 A4 1.87245 -0.00000 0.00003 0.00002 0.00004 1.87250 A5 1.84573 0.00003 0.00170 0.00012 0.00182 1.84755 A6 1.89243 -0.00001 -0.00024 0.00011 -0.00014 1.89230 A7 1.84393 -0.00001 0.00061 -0.00023 0.00038 1.84431 A8 3.28598 0.00000 -0.00024 -0.00019 -0.00043 3.28555 A9 3.13879 -0.00000 0.00355 -0.00105 0.00250 3.14129 D1 -0.18823 0.00000 -0.00474 -0.00033 -0.00507 -0.19330 D2 -2.31045 -0.00000 -0.00578 -0.00005 -0.00583 -2.31628 D3 1.99289 -0.00001 -0.00651 -0.00020 -0.00671 1.98618 Item Value Threshold Converged? Maximum Force 0.000053 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.003931 0.001800 NO RMS Displacement 0.002117 0.001200 NO Predicted change in Energy=-9.592526D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.018597 -0.016151 -0.030806 2 1 0 -0.065380 0.046563 0.981507 3 1 0 0.959575 0.059002 -0.293856 4 1 0 -0.330698 -0.946673 -0.291954 5 8 0 -1.369400 1.878591 -1.789302 6 1 0 -1.979836 2.435045 -1.296675 7 1 0 -0.965428 1.280498 -1.128995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015332 0.000000 3 H 1.015709 1.636227 0.000000 4 H 1.015616 1.636647 1.635906 0.000000 5 O 2.916680 3.568498 3.312308 3.362003 0.000000 6 H 3.384854 3.815770 3.910417 3.894243 0.961746 7 H 1.945201 2.605168 2.427992 2.462480 0.978220 6 7 6 H 0.000000 7 H 1.546001 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.372590 0.020995 0.000121 2 1 0 1.883672 0.882984 -0.163186 3 1 0 1.646943 -0.635535 -0.724698 4 1 0 1.691723 -0.357685 0.886818 5 8 0 -1.541352 -0.105342 -0.000094 6 1 0 -1.927062 0.775670 0.000798 7 1 0 -0.572588 0.030339 0.000172 --------------------------------------------------------------------- Rotational constants (GHZ): 147.7474015 6.4119189 6.3536302 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.9128181002 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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. Nuclear repulsion after empirical dispersion term = 38.9096934253 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.01D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391239/Gau-800135.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002608 0.000035 -0.000054 Ang= 0.30 deg. Keep R1 ints in memory in canonical form, NReq=21000565. 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. SCF Done: E(RB3LYP) = -133.057313649 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000038760 0.000013432 -0.000013263 2 1 0.000010427 0.000009757 -0.000003914 3 1 0.000016665 -0.000001653 0.000006345 4 1 -0.000000980 0.000005047 -0.000008739 5 8 0.000004837 0.000022005 -0.000075248 6 1 -0.000004616 -0.000005030 0.000030762 7 1 0.000012427 -0.000043558 0.000064056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000075248 RMS 0.000027446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049418 RMS 0.000018701 Search for a local minimum. Step number 14 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 DE= -1.38D-07 DEPred=-9.59D-08 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.09D-02 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45055 R2 -0.00314 0.46225 R3 -0.00133 0.00116 0.45372 R4 0.00123 -0.00712 0.00030 0.02049 R5 0.00422 -0.00161 -0.00588 -0.00748 0.57093 R6 0.00272 0.00417 -0.00485 0.01005 0.02942 A1 -0.00057 -0.00022 0.00129 0.00560 -0.00473 A2 0.00036 0.00017 -0.00073 -0.00128 0.00226 A3 0.00067 -0.00018 -0.00067 -0.00241 -0.00029 A4 0.00054 0.00017 -0.00116 0.00048 0.00427 A5 -0.00236 0.00660 0.00065 -0.00499 0.00007 A6 0.00143 -0.00680 0.00038 0.00336 -0.00086 A7 0.00866 -0.02193 -0.00268 0.02663 0.00154 A8 -0.00067 -0.00099 0.00197 0.00288 -0.00741 A9 -0.00050 -0.00009 0.00064 0.00002 -0.00092 D1 0.00376 -0.00993 -0.00113 0.00464 -0.00062 D2 -0.00376 0.00622 0.00315 -0.00195 -0.00830 D3 -0.00022 0.00337 -0.00169 -0.00287 0.00805 R6 A1 A2 A3 A4 R6 0.53690 A1 -0.00830 0.15716 A2 0.00295 0.00188 0.15820 A3 0.00266 -0.00100 -0.00036 0.06589 A4 0.00314 0.00119 -0.00026 0.00292 0.15808 A5 0.00299 -0.00373 0.00271 0.05499 -0.00016 A6 -0.00417 0.00536 -0.00274 0.04647 -0.00248 A7 -0.02125 0.00230 -0.00130 -0.00114 -0.00184 A8 -0.00734 0.00136 -0.00115 -0.00419 -0.00104 A9 -0.00103 0.00074 -0.00045 -0.00104 0.00025 D1 -0.00461 0.00595 -0.00433 -0.00036 -0.00200 D2 -0.00519 -0.00300 0.00170 -0.00061 0.00216 D3 0.00907 -0.00252 0.00262 0.00148 -0.00004 A5 A6 A7 A8 A9 A5 0.09434 A6 0.00733 0.10092 A7 -0.01645 0.01885 0.22822 A8 0.00311 0.00177 0.00139 0.01660 A9 -0.00304 0.00313 -0.00029 -0.00069 0.00507 D1 0.00232 -0.00228 0.02948 0.00127 -0.00082 D2 0.00405 -0.00355 -0.01624 0.00123 0.00127 D3 0.00294 -0.00456 -0.01225 -0.00281 0.00076 D1 D2 D3 D1 0.00689 D2 -0.00309 0.00426 D3 -0.00279 0.00048 0.00383 ITU= 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00040 0.00451 0.00705 0.01483 0.02129 Eigenvalues --- 0.06481 0.11212 0.12528 0.15977 0.23469 Eigenvalues --- 0.44947 0.45320 0.46566 0.52228 0.58925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 14 13 12 11 10 9 8 7 6 5 RFO step: Lambda=-8.49752826D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.50227 -0.50227 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00109608 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91870 -0.00000 0.00000 -0.00001 -0.00000 1.91870 R2 1.91941 0.00001 -0.00002 0.00002 -0.00000 1.91941 R3 1.91924 -0.00000 0.00000 -0.00000 -0.00000 1.91923 R4 3.67590 -0.00003 -0.00075 -0.00101 -0.00176 3.67414 R5 1.81744 0.00002 -0.00003 0.00002 -0.00000 1.81743 R6 1.84857 0.00004 0.00003 0.00008 0.00011 1.84867 A1 1.87341 -0.00001 0.00005 -0.00004 0.00001 1.87342 A2 1.87423 0.00001 -0.00000 0.00005 0.00005 1.87428 A3 2.09357 -0.00000 -0.00083 0.00024 -0.00059 2.09298 A4 1.87250 -0.00000 0.00002 0.00000 0.00002 1.87252 A5 1.84755 0.00001 0.00091 -0.00020 0.00071 1.84826 A6 1.89230 -0.00001 -0.00007 -0.00007 -0.00014 1.89216 A7 1.84431 -0.00005 0.00019 -0.00016 0.00003 1.84434 A8 3.28555 -0.00000 -0.00022 -0.00003 -0.00024 3.28530 A9 3.14129 -0.00000 0.00125 -0.00073 0.00052 3.14181 D1 -0.19330 -0.00001 -0.00255 -0.00024 -0.00279 -0.19609 D2 -2.31628 0.00000 -0.00293 -0.00006 -0.00299 -2.31927 D3 1.98618 0.00000 -0.00337 0.00006 -0.00331 1.98287 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002395 0.001800 NO RMS Displacement 0.001096 0.001200 YES Predicted change in Energy=-4.248793D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.018584 -0.015839 -0.031168 2 1 0 -0.065640 0.047350 0.981101 3 1 0 0.959729 0.058398 -0.293945 4 1 0 -0.331406 -0.946189 -0.292063 5 8 0 -1.368587 1.878910 -1.788862 6 1 0 -1.980593 2.433778 -1.296397 7 1 0 -0.964682 1.280466 -1.128748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015330 0.000000 3 H 1.015707 1.636229 0.000000 4 H 1.015615 1.636673 1.635918 0.000000 5 O 2.915831 3.567209 3.312113 3.361150 0.000000 6 H 3.383918 3.814326 3.910605 3.892643 0.961743 7 H 1.944271 2.603904 2.427695 2.461518 0.978277 6 7 6 H 0.000000 7 H 1.546062 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.372153 0.020943 0.000054 2 1 0 1.882669 0.882774 -0.165828 3 1 0 1.647283 -0.637731 -0.722519 4 1 0 1.691126 -0.354642 0.888122 5 8 0 -1.540942 -0.105358 -0.000094 6 1 0 -1.926518 0.775709 0.000639 7 1 0 -0.572097 0.030156 -0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 147.7319433 6.4155329 6.3571551 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.9178764961 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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. Nuclear repulsion after empirical dispersion term = 38.9147510068 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.01D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391239/Gau-800135.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999999 0.001293 0.000013 -0.000018 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=21000565. 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. SCF Done: E(RB3LYP) = -133.057313704 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0037 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000037013 0.000000305 -0.000002438 2 1 0.000012136 0.000005297 -0.000002152 3 1 0.000015755 0.000001750 0.000003589 4 1 0.000002264 0.000002222 -0.000004712 5 8 0.000008877 0.000010509 -0.000066020 6 1 -0.000005095 -0.000003481 0.000031112 7 1 0.000003076 -0.000016602 0.000040623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066020 RMS 0.000021091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048398 RMS 0.000014896 Search for a local minimum. Step number 15 out of a maximum of 28 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 9 10 11 12 13 14 15 DE= -5.53D-08 DEPred=-4.25D-08 R= 1.30D+00 Trust test= 1.30D+00 RLast= 5.65D-03 DXMaxT set to 4.75D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45035 R2 -0.00243 0.46101 R3 -0.00142 0.00134 0.45372 R4 0.00009 -0.00076 -0.00044 0.01438 R5 0.00490 -0.00210 -0.00577 0.00022 0.57158 R6 0.00415 -0.00053 -0.00423 0.02203 0.02505 A1 -0.00105 0.00055 0.00118 0.00091 -0.00454 A2 0.00079 -0.00144 -0.00055 0.00141 0.00068 A3 0.00080 0.00009 -0.00060 -0.00128 0.00015 A4 0.00067 -0.00029 -0.00112 0.00086 0.00385 A5 -0.00208 0.00501 0.00073 -0.00356 -0.00145 A6 0.00095 -0.00433 0.00013 0.00224 0.00185 A7 0.00612 -0.01731 -0.00334 0.00494 0.00346 A8 -0.00086 -0.00077 0.00194 0.00101 -0.00739 A9 -0.00077 0.00127 0.00044 -0.00039 0.00073 D1 0.00331 -0.00939 -0.00123 0.00062 -0.00073 D2 -0.00370 0.00642 0.00317 -0.00094 -0.00789 D3 0.00005 0.00326 -0.00168 -0.00064 0.00846 R6 A1 A2 A3 A4 R6 0.52460 A1 -0.00496 0.15665 A2 -0.00044 0.00303 0.15724 A3 0.00234 -0.00134 -0.00065 0.06633 A4 0.00249 0.00150 -0.00045 0.00276 0.15798 A5 0.00056 -0.00253 0.00217 0.05438 -0.00023 A6 -0.00080 0.00366 -0.00194 0.04735 -0.00225 A7 -0.00509 -0.00048 0.00423 -0.00180 -0.00022 A8 -0.00607 0.00123 -0.00073 -0.00425 -0.00089 A9 0.00087 -0.00017 0.00005 -0.00082 0.00041 D1 -0.00217 0.00570 -0.00340 -0.00054 -0.00168 D2 -0.00539 -0.00320 0.00155 -0.00056 0.00209 D3 0.00808 -0.00255 0.00215 0.00158 -0.00027 A5 A6 A7 A8 A9 A5 0.09429 A6 0.00747 0.10045 A7 -0.01117 0.01036 0.21124 A8 0.00358 0.00097 0.00044 0.01661 A9 -0.00267 0.00282 -0.00505 -0.00112 0.00512 D1 0.00330 -0.00398 0.02734 0.00117 -0.00181 D2 0.00391 -0.00311 -0.01675 0.00115 0.00156 D3 0.00238 -0.00346 -0.01172 -0.00282 0.00142 D1 D2 D3 D1 0.00669 D2 -0.00327 0.00437 D3 -0.00280 0.00061 0.00390 ITU= 0 0 0 0 0 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00038 0.00434 0.00716 0.01292 0.02009 Eigenvalues --- 0.06682 0.11212 0.12507 0.16015 0.21376 Eigenvalues --- 0.44940 0.45323 0.46325 0.51486 0.58357 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 15 14 13 12 11 10 9 8 7 6 RFO step: Lambda=-3.06056059D-08. DIIS inversion failure, remove point 10. DIIS inversion failure, remove point 9. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 10 DidBck=F Rises=F RFO-DIIS coefs: 1.81987 -1.03611 0.21625 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00049175 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91870 -0.00000 -0.00000 -0.00000 -0.00000 1.91869 R2 1.91941 0.00001 0.00001 0.00002 0.00002 1.91943 R3 1.91923 -0.00000 -0.00000 -0.00000 -0.00000 1.91923 R4 3.67414 -0.00001 -0.00112 0.00012 -0.00100 3.67314 R5 1.81743 0.00002 0.00001 0.00002 0.00003 1.81746 R6 1.84867 0.00003 0.00008 0.00002 0.00009 1.84877 A1 1.87342 -0.00001 -0.00001 -0.00006 -0.00007 1.87335 A2 1.87428 0.00001 0.00004 0.00002 0.00006 1.87434 A3 2.09298 0.00000 -0.00013 0.00018 0.00005 2.09303 A4 1.87252 -0.00000 0.00001 -0.00001 -0.00000 1.87252 A5 1.84826 0.00000 0.00019 -0.00013 0.00006 1.84831 A6 1.89216 -0.00000 -0.00009 -0.00002 -0.00010 1.89206 A7 1.84434 -0.00005 -0.00006 -0.00017 -0.00023 1.84411 A8 3.28530 -0.00000 -0.00011 -0.00009 -0.00020 3.28511 A9 3.14181 -0.00000 -0.00011 -0.00004 -0.00016 3.14165 D1 -0.19609 -0.00001 -0.00119 -0.00013 -0.00132 -0.19740 D2 -2.31927 0.00000 -0.00119 -0.00004 -0.00123 -2.32050 D3 1.98287 0.00000 -0.00126 0.00002 -0.00124 1.98163 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001218 0.001800 YES RMS Displacement 0.000492 0.001200 YES Predicted change in Energy=-1.508142D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0153 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0157 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0156 -DE/DX = 0.0 ! ! R4 R(1,7) 1.9443 -DE/DX = 0.0 ! ! R5 R(5,6) 0.9617 -DE/DX = 0.0 ! ! R6 R(5,7) 0.9783 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.339 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.3883 -DE/DX = 0.0 ! ! A3 A(2,1,7) 119.9188 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.2875 -DE/DX = 0.0 ! ! A5 A(3,1,7) 105.8973 -DE/DX = 0.0 ! ! A6 A(4,1,7) 108.4126 -DE/DX = 0.0 ! ! A7 A(6,5,7) 105.6729 -DE/DX = 0.0 ! ! A8 L(1,7,5,6,-1) 188.234 -DE/DX = 0.0 ! ! A9 L(1,7,5,6,-2) 180.0122 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -11.2349 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) -132.8843 -DE/DX = 0.0 ! ! D3 D(4,1,5,6) 113.6099 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.018584 -0.015839 -0.031168 2 1 0 -0.065640 0.047350 0.981101 3 1 0 0.959729 0.058398 -0.293945 4 1 0 -0.331406 -0.946189 -0.292063 5 8 0 -1.368587 1.878910 -1.788862 6 1 0 -1.980593 2.433778 -1.296397 7 1 0 -0.964682 1.280466 -1.128748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015330 0.000000 3 H 1.015707 1.636229 0.000000 4 H 1.015615 1.636673 1.635918 0.000000 5 O 2.915831 3.567209 3.312113 3.361150 0.000000 6 H 3.383918 3.814326 3.910605 3.892643 0.961743 7 H 1.944271 2.603904 2.427695 2.461518 0.978277 6 7 6 H 0.000000 7 H 1.546062 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.372153 0.020943 0.000054 2 1 0 1.882669 0.882774 -0.165828 3 1 0 1.647283 -0.637731 -0.722519 4 1 0 1.691126 -0.354642 0.888122 5 8 0 -1.540942 -0.105358 -0.000094 6 1 0 -1.926518 0.775709 0.000639 7 1 0 -0.572097 0.030156 -0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 147.7319433 6.4155329 6.3571551 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.08863 -14.32256 -0.97636 -0.88415 -0.50337 Alpha occ. eigenvalues -- -0.49360 -0.49244 -0.36385 -0.30170 -0.28343 Alpha virt. eigenvalues -- -0.00711 0.05756 0.07407 0.07460 0.11519 Alpha virt. eigenvalues -- 0.13003 0.13199 0.18228 0.19211 0.19487 Alpha virt. eigenvalues -- 0.23102 0.25796 0.29425 0.46510 0.47192 Alpha virt. eigenvalues -- 0.51035 0.58798 0.59495 0.66933 0.67165 Alpha virt. eigenvalues -- 0.78694 0.83996 0.84998 0.96404 1.00483 Alpha virt. eigenvalues -- 1.03089 1.08711 1.16691 1.18473 1.20379 Alpha virt. eigenvalues -- 1.31399 1.38342 1.38864 1.40084 1.49319 Alpha virt. eigenvalues -- 1.60544 1.63699 1.71689 1.78313 1.98522 Alpha virt. eigenvalues -- 2.06497 2.07329 2.08667 2.20523 2.24883 Alpha virt. eigenvalues -- 2.38505 2.42377 2.46781 2.47110 2.50135 Alpha virt. eigenvalues -- 2.57547 2.58894 2.60796 2.78073 2.90999 Alpha virt. eigenvalues -- 3.06293 4.05028 4.57211 4.57265 4.80315 Alpha virt. eigenvalues -- 4.80609 4.97176 4.98336 5.18476 5.18616 Alpha virt. eigenvalues -- 5.40437 5.90445 6.80758 6.83485 6.92478 Alpha virt. eigenvalues -- 6.97070 7.17494 35.60455 49.90546 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.728427 0.358235 0.359932 0.358902 -0.029651 0.005136 2 H 0.358235 0.453504 -0.025862 -0.026330 -0.000352 -0.000283 3 H 0.359932 -0.025862 0.443730 -0.027148 0.000040 0.000006 4 H 0.358902 -0.026330 -0.027148 0.447201 -0.000183 -0.000009 5 O -0.029651 -0.000352 0.000040 -0.000183 8.066247 0.283901 6 H 0.005136 -0.000283 0.000006 -0.000009 0.283901 0.477064 7 H -0.029255 0.000436 0.000487 0.000583 0.308990 -0.019954 7 1 N -0.029255 2 H 0.000436 3 H 0.000487 4 H 0.000583 5 O 0.308990 6 H -0.019954 7 H 0.348584 Mulliken charges: 1 1 N -0.751724 2 H 0.240651 3 H 0.248816 4 H 0.246984 5 O -0.628992 6 H 0.254139 7 H 0.390128 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.015274 5 O 0.015274 Electronic spatial extent (au): = 203.2211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4423 Y= 1.5078 Z= 0.0002 Tot= 3.7580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.9490 YY= -12.4346 ZZ= -14.1508 XY= -3.5275 XZ= -0.0045 YZ= 0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2291 YY= 0.7435 ZZ= -0.9726 XY= -3.5275 XZ= -0.0045 YZ= 0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2568 YYY= 2.1022 ZZZ= 0.5006 XYY= 0.7760 XXY= 8.0933 XXZ= -0.0111 XZZ= 3.8399 YZZ= -0.6300 YYZ= -0.4893 XYZ= -0.0747 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -205.0400 YYYY= -18.3487 ZZZZ= -18.4521 XXXY= -12.3925 XXXZ= -0.0857 YYYX= -2.3348 YYYZ= 0.0811 ZZZX= 0.9160 ZZZY= -0.0246 XXYY= -30.1328 XXZZ= -36.4305 YYZZ= -6.1736 XXYZ= -0.2719 YYXZ= -0.8904 ZZXY= -2.3528 N-N= 3.891475100683D+01 E-N=-3.909945933266D+02 KE= 1.325683600926D+02 B after Tr= 0.015523 0.027485 0.026995 Rot= 0.999900 -0.009552 0.010361 0.001075 Ang= -1.62 deg. Final structure in terms of initial Z-matrix: N H,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 O,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,6,A5,1,D4,0 Variables: B1=1.01533018 B2=1.01570653 B3=1.01561519 B4=2.91583118 B5=0.96174348 B6=0.97827655 A1=107.33897635 A2=107.38825526 A3=122.6220344 A4=111.15275783 A5=105.67289723 D1=115.08682988 D2=-120.09656968 D3=-11.23487741 D4=-0.00418557 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\H5N1O1\ESSELMAN\04-Jul- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ\\H5O N water ammonia dimer 2\\0,1\N,-0.0185843418,-0.0158391634,-0.03116760 87\H,-0.0656397005,0.0473498601,0.9811012829\H,0.9597287125,0.05839778 26,-0.293945452\H,-0.3314064537,-0.9461885236,-0.2920633899\O,-1.36858 73666,1.8789100609,-1.7888617482\H,-1.9805928577,2.43377756,-1.2963966 737\H,-0.9646819153,1.2804663202,-1.1287477518\\Version=ES64L-G16RevC. 01\State=1-A\HF=-133.0573137\RMSD=5.901e-09\RMSF=2.109e-05\Dipole=0.36 99614,-0.6995411,1.2489019\Quadrupole=1.0114324,0.9985759,-2.0100083,- 1.7686499,-0.5578582,0.9150001\PG=C01 [X(H5N1O1)]\\@ The archive entry for this job was punched. KNIGHT- SIRE, I'VE JUST RETURNED FROM THE FRONT KING- HOW GOES THE BATTLE KNIGHT- THE SITUATION IS QUITE FLUID KING- WHAT DOES *THAT* MEAN KNIGHT- WE'RE UP THE CREEK THE WIZARD OF ID Job cpu time: 0 days 0 hours 5 minutes 59.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 27.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 4 20:47:18 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,124=41,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/391239/Gau-800135.chk" -------------------------- H5ON water ammonia dimer 2 -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,-0.0185843418,-0.0158391634,-0.0311676087 H,0,-0.0656397005,0.0473498601,0.9811012829 H,0,0.9597287125,0.0583977826,-0.293945452 H,0,-0.3314064537,-0.9461885236,-0.2920633899 O,0,-1.3685873666,1.8789100609,-1.7888617482 H,0,-1.9805928577,2.43377756,-1.2963966737 H,0,-0.9646819153,1.2804663202,-1.1287477518 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0153 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0157 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0156 calculate D2E/DX2 analytically ! ! R4 R(1,7) 1.9443 calculate D2E/DX2 analytically ! ! R5 R(5,6) 0.9617 calculate D2E/DX2 analytically ! ! R6 R(5,7) 0.9783 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.339 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.3883 calculate D2E/DX2 analytically ! ! A3 A(2,1,7) 119.9188 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 107.2875 calculate D2E/DX2 analytically ! ! A5 A(3,1,7) 105.8973 calculate D2E/DX2 analytically ! ! A6 A(4,1,7) 108.4126 calculate D2E/DX2 analytically ! ! A7 A(6,5,7) 105.6729 calculate D2E/DX2 analytically ! ! A8 L(1,7,5,6,-1) 188.234 calculate D2E/DX2 analytically ! ! A9 L(1,7,5,6,-2) 180.0122 calculate D2E/DX2 analytically ! ! D1 D(2,1,5,6) -11.2349 calculate D2E/DX2 analytically ! ! D2 D(3,1,5,6) -132.8843 calculate D2E/DX2 analytically ! ! D3 D(4,1,5,6) 113.6099 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.018584 -0.015839 -0.031168 2 1 0 -0.065640 0.047350 0.981101 3 1 0 0.959729 0.058398 -0.293945 4 1 0 -0.331406 -0.946189 -0.292063 5 8 0 -1.368587 1.878910 -1.788862 6 1 0 -1.980593 2.433778 -1.296397 7 1 0 -0.964682 1.280466 -1.128748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.015330 0.000000 3 H 1.015707 1.636229 0.000000 4 H 1.015615 1.636673 1.635918 0.000000 5 O 2.915831 3.567209 3.312113 3.361150 0.000000 6 H 3.383918 3.814326 3.910605 3.892643 0.961743 7 H 1.944271 2.603904 2.427695 2.461518 0.978277 6 7 6 H 0.000000 7 H 1.546062 0.000000 Stoichiometry H5NO Framework group C1[X(H5NO)] Deg. of freedom 15 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 1.372153 0.020943 0.000054 2 1 0 1.882669 0.882774 -0.165828 3 1 0 1.647283 -0.637731 -0.722519 4 1 0 1.691126 -0.354642 0.888122 5 8 0 -1.540942 -0.105358 -0.000094 6 1 0 -1.926518 0.775709 0.000639 7 1 0 -0.572097 0.030156 -0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 147.7319433 6.4155329 6.3571551 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 88 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 124 primitive gaussians, 88 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 38.9178764961 Hartrees. NAtoms= 7 NActive= 7 NUniq= 7 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. Nuclear repulsion after empirical dispersion term = 38.9147510068 Hartrees. One-electron integrals computed using PRISM. NBasis= 84 RedAO= T EigKep= 2.01D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "/scratch/webmo-1704971/391239/Gau-800135.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=21000565. 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. SCF Done: E(RB3LYP) = -133.057313704 A.U. after 1 cycles NFock= 1 Conv=0.43D-08 -V/T= 2.0037 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 84 NBasis= 84 NAE= 10 NBE= 10 NFC= 0 NFV= 0 NROrb= 84 NOA= 10 NOB= 10 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 8 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=20951070. There are 24 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 21 vectors produced by pass 0 Test12= 3.08D-15 4.17D-09 XBig12= 1.36D+01 2.27D+00. AX will form 21 AO Fock derivatives at one time. 21 vectors produced by pass 1 Test12= 3.08D-15 4.17D-09 XBig12= 6.77D-01 3.02D-01. 21 vectors produced by pass 2 Test12= 3.08D-15 4.17D-09 XBig12= 1.18D-02 2.39D-02. 21 vectors produced by pass 3 Test12= 3.08D-15 4.17D-09 XBig12= 3.71D-05 1.65D-03. 21 vectors produced by pass 4 Test12= 3.08D-15 4.17D-09 XBig12= 2.88D-08 4.22D-05. 9 vectors produced by pass 5 Test12= 3.08D-15 4.17D-09 XBig12= 1.12D-11 7.49D-07. 3 vectors produced by pass 6 Test12= 3.08D-15 4.17D-09 XBig12= 6.94D-15 2.32D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 117 with 24 vectors. Isotropic polarizability for W= 0.000000 20.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.08863 -14.32256 -0.97636 -0.88415 -0.50337 Alpha occ. eigenvalues -- -0.49360 -0.49244 -0.36385 -0.30170 -0.28343 Alpha virt. eigenvalues -- -0.00711 0.05756 0.07407 0.07460 0.11519 Alpha virt. eigenvalues -- 0.13003 0.13199 0.18228 0.19211 0.19487 Alpha virt. eigenvalues -- 0.23102 0.25796 0.29425 0.46510 0.47192 Alpha virt. eigenvalues -- 0.51035 0.58798 0.59495 0.66933 0.67165 Alpha virt. eigenvalues -- 0.78694 0.83996 0.84998 0.96404 1.00483 Alpha virt. eigenvalues -- 1.03089 1.08711 1.16691 1.18473 1.20379 Alpha virt. eigenvalues -- 1.31399 1.38342 1.38864 1.40084 1.49319 Alpha virt. eigenvalues -- 1.60544 1.63699 1.71689 1.78313 1.98522 Alpha virt. eigenvalues -- 2.06497 2.07329 2.08667 2.20523 2.24883 Alpha virt. eigenvalues -- 2.38505 2.42377 2.46781 2.47110 2.50135 Alpha virt. eigenvalues -- 2.57547 2.58894 2.60796 2.78073 2.90999 Alpha virt. eigenvalues -- 3.06293 4.05028 4.57211 4.57265 4.80315 Alpha virt. eigenvalues -- 4.80609 4.97176 4.98336 5.18476 5.18616 Alpha virt. eigenvalues -- 5.40437 5.90445 6.80758 6.83485 6.92478 Alpha virt. eigenvalues -- 6.97070 7.17494 35.60455 49.90546 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.728426 0.358235 0.359932 0.358902 -0.029651 0.005136 2 H 0.358235 0.453505 -0.025862 -0.026330 -0.000352 -0.000283 3 H 0.359932 -0.025862 0.443730 -0.027148 0.000040 0.000006 4 H 0.358902 -0.026330 -0.027148 0.447201 -0.000183 -0.000009 5 O -0.029651 -0.000352 0.000040 -0.000183 8.066247 0.283901 6 H 0.005136 -0.000283 0.000006 -0.000009 0.283901 0.477064 7 H -0.029255 0.000436 0.000487 0.000583 0.308990 -0.019954 7 1 N -0.029255 2 H 0.000436 3 H 0.000487 4 H 0.000583 5 O 0.308990 6 H -0.019954 7 H 0.348584 Mulliken charges: 1 1 N -0.751724 2 H 0.240650 3 H 0.248816 4 H 0.246983 5 O -0.628992 6 H 0.254139 7 H 0.390128 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.015274 5 O 0.015274 APT charges: 1 1 N -0.497764 2 H 0.160212 3 H 0.167565 4 H 0.165691 5 O -0.692941 6 H 0.246974 7 H 0.450264 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.004296 5 O 0.004296 Electronic spatial extent (au): = 203.2211 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.4423 Y= 1.5078 Z= 0.0002 Tot= 3.7580 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.9490 YY= -12.4346 ZZ= -14.1508 XY= -3.5275 XZ= -0.0045 YZ= 0.0027 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2291 YY= 0.7435 ZZ= -0.9726 XY= -3.5275 XZ= -0.0045 YZ= 0.0027 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.2568 YYY= 2.1022 ZZZ= 0.5006 XYY= 0.7760 XXY= 8.0933 XXZ= -0.0111 XZZ= 3.8399 YZZ= -0.6300 YYZ= -0.4893 XYZ= -0.0747 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -205.0401 YYYY= -18.3487 ZZZZ= -18.4521 XXXY= -12.3925 XXXZ= -0.0857 YYYX= -2.3348 YYYZ= 0.0811 ZZZX= 0.9160 ZZZY= -0.0246 XXYY= -30.1328 XXZZ= -36.4305 YYZZ= -6.1736 XXYZ= -0.2719 YYXZ= -0.8904 ZZXY= -2.3528 N-N= 3.891475100683D+01 E-N=-3.909945836768D+02 KE= 1.325683556937D+02 Exact polarizability: 25.899 -0.871 18.397 0.000 -0.008 18.437 Approx polarizability: 27.902 -0.927 23.530 0.003 -0.007 22.491 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -23.3263 -0.9557 -0.0011 -0.0011 0.0008 1.8820 Low frequencies --- 7.5859 180.9614 196.9413 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 42.1328232 17.8321812 5174.6536686 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -21.2412 180.9609 196.9409 Red. masses -- 1.0903 1.4846 1.0628 Frc consts -- 0.0003 0.0286 0.0243 IR Inten -- 86.1883 28.9512 38.7075 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 0.02 0.11 -0.05 -0.00 -0.00 -0.00 0.06 2 1 -0.04 -0.05 -0.33 -0.44 0.28 0.00 -0.13 0.02 -0.20 3 1 -0.16 -0.20 0.15 0.55 0.13 0.00 -0.50 0.08 -0.21 4 1 0.19 0.24 0.06 0.35 0.16 0.00 0.63 -0.09 -0.20 5 8 0.00 0.00 -0.07 -0.14 0.02 0.00 0.00 0.00 -0.02 6 1 0.00 -0.00 0.83 0.24 0.18 0.01 0.00 0.00 -0.29 7 1 0.00 0.00 0.06 -0.09 -0.36 -0.00 0.00 -0.00 0.33 4 5 6 A A A Frequencies -- 211.6340 473.2544 745.7511 Red. masses -- 2.1279 1.0835 1.0496 Frc consts -- 0.0562 0.1430 0.3439 IR Inten -- 29.8117 102.0525 142.0903 Atom AN X Y Z X Y Z X Y Z 1 7 0.21 0.05 0.00 -0.01 0.06 0.00 -0.00 -0.00 -0.05 2 1 0.70 -0.24 -0.00 0.34 -0.14 -0.00 0.04 -0.00 0.07 3 1 -0.16 -0.11 0.00 -0.26 -0.05 0.00 0.19 -0.04 0.06 4 1 0.02 -0.13 -0.01 -0.15 -0.07 -0.00 -0.23 0.04 0.06 5 8 -0.18 -0.02 -0.00 -0.03 -0.02 -0.00 0.00 0.00 -0.03 6 1 -0.43 -0.13 -0.00 0.62 0.27 -0.00 -0.00 -0.00 -0.01 7 1 -0.23 0.25 0.01 0.04 -0.54 0.00 0.00 -0.00 0.95 7 8 9 A A A Frequencies -- 1098.8644 1655.8689 1666.3991 Red. masses -- 1.1864 1.0777 1.0649 Frc consts -- 0.8441 1.7410 1.7423 IR Inten -- 164.0025 71.0139 24.9087 Atom AN X Y Z X Y Z X Y Z 1 7 -0.12 0.02 -0.00 -0.01 -0.04 -0.01 0.00 0.01 -0.07 2 1 0.49 -0.28 0.04 0.07 -0.03 0.19 -0.03 0.17 0.71 3 1 0.55 0.05 0.16 -0.06 0.11 -0.15 -0.25 -0.44 0.27 4 1 0.54 -0.01 -0.19 0.07 0.34 0.12 0.27 0.19 -0.06 5 8 0.00 0.00 0.00 -0.03 -0.05 0.00 0.00 0.01 0.00 6 1 -0.01 -0.01 -0.00 0.50 0.22 0.00 -0.08 -0.04 0.00 7 1 -0.00 0.00 0.00 -0.10 0.68 -0.00 0.02 -0.11 -0.02 10 11 12 A A A Frequencies -- 1671.3640 3470.3478 3544.9635 Red. masses -- 1.0614 1.0263 1.0606 Frc consts -- 1.7469 7.2822 7.8528 IR Inten -- 2.5560 2.1435 666.6880 Atom AN X Y Z X Y Z X Y Z 1 7 -0.01 -0.06 -0.00 -0.04 0.01 0.00 0.00 -0.00 0.00 2 1 0.22 -0.14 0.15 0.25 0.50 -0.09 -0.01 -0.04 0.01 3 1 -0.11 0.36 -0.40 0.12 -0.38 -0.42 -0.01 0.03 0.03 4 1 0.01 0.59 0.26 0.14 -0.21 0.52 -0.01 0.02 -0.04 5 8 0.01 0.03 0.00 -0.00 -0.00 0.00 -0.06 -0.01 -0.00 6 1 -0.25 -0.11 0.00 -0.00 0.01 0.00 -0.08 0.13 0.00 7 1 0.05 -0.34 -0.00 0.07 0.01 -0.00 0.98 0.11 0.00 13 14 15 A A A Frequencies -- 3585.7660 3587.8984 3881.5265 Red. masses -- 1.0901 1.0901 1.0688 Frc consts -- 8.2582 8.2679 9.4872 IR Inten -- 12.2856 10.5393 56.8203 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 -0.03 -0.08 -0.01 -0.07 0.03 -0.00 0.00 -0.00 2 1 0.06 0.10 -0.04 0.40 0.69 -0.13 0.00 0.00 -0.00 3 1 -0.20 0.50 0.53 -0.08 0.17 0.22 -0.00 -0.00 -0.00 4 1 0.19 -0.25 0.55 -0.16 0.17 -0.45 -0.00 -0.00 0.00 5 8 -0.00 0.00 0.00 0.00 0.00 -0.00 0.03 -0.05 -0.00 6 1 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.42 0.89 0.00 7 1 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.13 -0.05 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 8 and mass 15.99491 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Molecular mass: 35.03711 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.216323 281.308072 283.891328 X 0.999819 -0.019041 -0.000020 Y 0.019041 0.999819 -0.000067 Z 0.000021 0.000066 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 7.09002 0.30790 0.30510 Rotational constants (GHZ): 147.73194 6.41553 6.35716 1 imaginary frequencies ignored. Zero-point vibrational energy 155344.3 (Joules/Mol) 37.12818 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 260.36 283.35 304.49 680.91 1072.97 (Kelvin) 1581.02 2382.43 2397.58 2404.72 4993.06 5100.41 5159.12 5162.19 5584.65 Zero-point correction= 0.059168 (Hartree/Particle) Thermal correction to Energy= 0.064072 Thermal correction to Enthalpy= 0.065016 Thermal correction to Gibbs Free Energy= 0.033814 Sum of electronic and zero-point Energies= -132.998146 Sum of electronic and thermal Energies= -132.993242 Sum of electronic and thermal Enthalpies= -132.992297 Sum of electronic and thermal Free Energies= -133.023500 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 40.206 13.954 65.672 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.592 Rotational 0.889 2.981 21.505 Vibrational 38.428 7.993 7.574 Vibration 1 0.630 1.866 2.318 Vibration 2 0.636 1.844 2.161 Vibration 3 0.643 1.823 2.030 Vibration 4 0.830 1.309 0.728 Q Log10(Q) Ln(Q) Total Bot 0.279788D-15 -15.553170 -35.812498 Total V=0 0.459173D+12 11.661976 26.852693 Vib (Bot) 0.306973D-26 -26.512900 -61.048207 Vib (Bot) 1 0.110954D+01 0.045144 0.103948 Vib (Bot) 2 0.101364D+01 0.005882 0.013545 Vib (Bot) 3 0.937872D+00 -0.027857 -0.064142 Vib (Bot) 4 0.355434D+00 -0.449241 -1.034415 Vib (V=0) 0.503787D+01 0.702247 1.616983 Vib (V=0) 1 0.171700D+01 0.234770 0.540577 Vib (V=0) 2 0.163025D+01 0.212254 0.488732 Vib (V=0) 3 0.156283D+01 0.193911 0.446497 Vib (V=0) 4 0.111346D+01 0.046675 0.107473 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.815167D+07 6.911246 15.913733 Rotational 0.111811D+05 4.048483 9.321977 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000036988 0.000000257 -0.000002410 2 1 0.000012140 0.000005291 -0.000002198 3 1 0.000015719 0.000001744 0.000003603 4 1 0.000002282 0.000002266 -0.000004697 5 8 0.000008878 0.000010499 -0.000066005 6 1 -0.000005085 -0.000003491 0.000031109 7 1 0.000003053 -0.000016566 0.000040598 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066005 RMS 0.000021082 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000048407 RMS 0.000014892 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45040 R2 -0.00075 0.44963 R3 -0.00076 -0.00073 0.44984 R4 0.00041 0.00053 0.00049 0.01386 R5 0.00006 -0.00000 0.00000 -0.00030 0.53953 R6 -0.00003 -0.00019 -0.00017 0.02071 -0.00393 A1 0.01498 0.01401 0.00050 -0.00024 -0.00001 A2 0.01507 0.00055 0.01422 -0.00014 -0.00003 A3 -0.01021 -0.00841 -0.00885 0.00009 0.00053 A4 -0.00008 0.01427 0.01439 -0.00025 -0.00010 A5 -0.00951 -0.01006 -0.00764 0.00027 -0.00032 A6 -0.00956 -0.00731 -0.00998 0.00021 -0.00012 A7 0.00047 -0.00017 -0.00004 0.00362 0.02895 A8 -0.00110 0.00146 0.00070 0.00041 -0.00147 A9 -0.00016 -0.00101 0.00109 0.00001 -0.00000 D1 0.00038 0.00559 -0.00499 -0.00008 -0.00000 D2 -0.00434 0.00130 0.00700 -0.00009 -0.00003 D3 0.00390 -0.00717 -0.00170 0.00016 0.00003 R6 A1 A2 A3 A4 R6 0.48004 A1 -0.00200 0.05907 A2 -0.00295 -0.00874 0.05996 A3 0.00334 -0.01657 -0.01868 0.02020 A4 -0.00002 -0.01259 -0.01242 0.00092 0.05985 A5 0.00063 -0.02266 0.00158 0.00618 -0.01384 A6 0.00077 0.00168 -0.02336 0.00668 -0.01267 A7 0.02280 -0.00043 -0.00044 0.00299 -0.00004 A8 -0.00170 -0.00109 -0.00361 -0.00393 0.00444 A9 0.00006 -0.00265 0.00233 -0.00058 0.00025 D1 -0.00060 0.02384 -0.02280 0.00011 -0.00006 D2 -0.00118 -0.02426 0.00050 0.00340 0.02810 D3 0.00179 -0.00044 0.02315 -0.00385 -0.02806 A5 A6 A7 A8 A9 A5 0.02186 A6 0.00407 0.02144 A7 -0.00157 -0.00076 0.14053 A8 0.00311 0.00214 -0.00701 0.01584 A9 -0.00169 0.00229 0.00001 -0.00013 0.00499 D1 -0.00667 0.00631 -0.00010 0.00096 -0.00276 D2 0.00053 -0.00454 -0.00002 0.00194 0.00210 D3 0.00517 -0.00047 0.00014 -0.00298 0.00166 D1 D2 D3 D1 0.01686 D2 -0.00934 0.02021 D3 -0.00874 -0.00996 0.01954 ITU= 0 Eigenvalues --- -0.00000 0.00245 0.00654 0.01282 0.01326 Eigenvalues --- 0.01968 0.06541 0.10115 0.10491 0.13741 Eigenvalues --- 0.45124 0.45173 0.45281 0.48253 0.54172 Eigenvalue 1 is -2.61D-06 should be greater than 0.000000 Eigenvector: D1 D3 D2 A6 A5 1 0.63248 0.54535 0.54048 -0.07873 0.06304 A3 A2 A1 A9 R4 1 0.01613 -0.00165 0.00164 0.00108 0.00083 Quadratic step=5.916D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.525D-06. Angle between NR and scaled steps= 0.14 degrees. Angle between quadratic step and forces= 88.47 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04416449 RMS(Int)= 0.00411079 Iteration 2 RMS(Cart)= 0.00323758 RMS(Int)= 0.00008056 Iteration 3 RMS(Cart)= 0.00001947 RMS(Int)= 0.00007945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91870 -0.00000 0.00000 0.00001 0.00001 1.91870 R2 1.91941 0.00001 0.00000 0.00015 0.00015 1.91955 R3 1.91923 -0.00000 0.00000 -0.00011 -0.00011 1.91913 R4 3.67414 -0.00001 0.00000 -0.00125 -0.00125 3.67289 R5 1.81743 0.00002 0.00000 0.00005 0.00005 1.81748 R6 1.84867 0.00003 0.00000 0.00012 0.00012 1.84879 A1 1.87342 -0.00001 0.00000 -0.00062 -0.00081 1.87261 A2 1.87428 0.00001 0.00000 0.00055 0.00057 1.87485 A3 2.09298 0.00000 0.00000 -0.00476 -0.00484 2.08814 A4 1.87252 -0.00000 0.00000 -0.00009 -0.00005 1.87247 A5 1.84826 0.00000 0.00000 -0.01926 -0.01936 1.82890 A6 1.89216 -0.00000 0.00000 0.02396 0.02399 1.91614 A7 1.84434 -0.00005 0.00000 -0.00033 -0.00033 1.84401 A8 3.28530 -0.00000 0.00000 -0.00035 -0.00035 3.28495 A9 3.14181 -0.00000 0.00000 -0.00113 -0.00115 3.14066 D1 -0.19609 -0.00001 0.00000 -0.19052 -0.19037 -0.38646 D2 -2.31927 0.00000 0.00000 -0.16236 -0.16254 -2.48181 D3 1.98287 0.00000 0.00000 -0.16383 -0.16380 1.81907 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.083570 0.001800 NO RMS Displacement 0.044154 0.001200 NO Predicted change in Energy=-6.036017D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0153 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0158 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0156 -DE/DX = 0.0 ! ! R4 R(1,7) 1.9436 -DE/DX = 0.0 ! ! R5 R(5,6) 0.9618 -DE/DX = 0.0 ! ! R6 R(5,7) 0.9783 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.2924 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.4209 -DE/DX = 0.0 ! ! A3 A(2,1,7) 119.6415 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.2847 -DE/DX = 0.0 ! ! A5 A(3,1,7) 104.7882 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.787 -DE/DX = 0.0 ! ! A7 A(6,5,7) 105.6538 -DE/DX = 0.0 ! ! A8 L(1,7,5,6,-1) 188.2136 -DE/DX = 0.0 ! ! A9 L(1,7,5,6,-2) 179.9464 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -22.1425 -DE/DX = 0.0 ! ! D2 D(3,1,5,6) -142.1974 -DE/DX = 0.0 ! ! D3 D(4,1,5,6) 104.225 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.147851D+01 0.375799D+01 0.125353D+02 x 0.369961D+00 0.940348D+00 0.313666D+01 y -0.699541D+00 -0.177806D+01 -0.593095D+01 z 0.124890D+01 0.317439D+01 0.105886D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.209108D+02 0.309866D+01 0.344773D+01 aniso 0.763249D+01 0.113102D+01 0.125843D+01 xx 0.205788D+02 0.304946D+01 0.339298D+01 yx -0.282015D+01 -0.417903D+00 -0.464980D+00 yy 0.221301D+02 0.327935D+01 0.364877D+01 zx 0.197173D+01 0.292181D+00 0.325095D+00 zy -0.252689D+01 -0.374446D+00 -0.416628D+00 zz 0.200235D+02 0.296718D+01 0.330143D+01 ---------------------------------------------------------------------- Dipole orientation: 7 -0.02111041 -0.05642041 -0.04437750 1 -0.57801071 0.94786634 1.49271858 1 1.89814350 -0.04945701 -0.06761077 1 -0.58166095 -1.87238131 0.22307420 8 -1.42471610 1.35433016 -5.18257974 1 -2.70755543 2.64172332 -5.18197951 1 -1.07207338 0.99987087 -3.40280446 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.147851D+01 0.375799D+01 0.125353D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.147851D+01 0.375799D+01 0.125353D+02 Dipole polarizability, Alpha (dipole orientation). 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If fifty million people say a stupid thing, it is still a stupid thing. -- Anatole France Job cpu time: 0 days 0 hours 1 minutes 42.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 4 20:47:26 2026.