Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395297/Gau-3388726.inp" -scrdir="/scratch/webmo-1704971/395297/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3388727. 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 24-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; ------------------------- O2N4 nitrous oxide dimers ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. 0. N 1.07805 0.30734 0. O -1.14391 -0.32324 0. N -2.22196 -3.92271 0. N -1.14391 -3.61537 0. O 0. -3.29213 0. Add virtual bond connecting atoms N5 and O3 Dist= 6.22D+00. Add virtual bond connecting atoms O6 and N1 Dist= 6.22D+00. Add virtual bond connecting atoms O6 and O3 Dist= 6.01D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.121 estimate D2E/DX2 ! ! R2 R(1,3) 1.1887 estimate D2E/DX2 ! ! R3 R(1,6) 3.2921 estimate D2E/DX2 ! ! R4 R(3,5) 3.2921 estimate D2E/DX2 ! ! R5 R(3,6) 3.1816 estimate D2E/DX2 ! ! R6 R(4,5) 1.121 estimate D2E/DX2 ! ! R7 R(5,6) 1.1887 estimate D2E/DX2 ! ! A1 A(2,1,6) 105.9122 estimate D2E/DX2 ! ! A2 A(1,3,5) 105.779 estimate D2E/DX2 ! ! A3 A(3,5,4) 105.9122 estimate D2E/DX2 ! ! A4 A(1,6,5) 105.779 estimate D2E/DX2 ! ! A5 L(2,1,3,6,-1) 180.1332 estimate D2E/DX2 ! ! A6 L(4,5,6,3,-1) 180.1332 estimate D2E/DX2 ! ! A7 L(2,1,3,6,-2) 180.0 estimate D2E/DX2 ! ! A8 L(4,5,6,3,-2) 180.0 estimate D2E/DX2 ! ! D1 D(2,1,6,5) 180.0 estimate D2E/DX2 ! ! D2 D(1,2,6,3) 0.0 estimate D2E/DX2 ! ! D3 D(1,3,5,4) 180.0 estimate D2E/DX2 ! ! D4 D(1,3,5,6) 0.0 estimate D2E/DX2 ! ! D5 D(5,3,6,4) 0.0 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= 30 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 7 0 1.078055 0.307341 0.000000 3 8 0 -1.143906 -0.323241 0.000000 4 7 0 -2.221961 -3.922709 0.000000 5 7 0 -1.143906 -3.615368 0.000000 6 8 0 0.000000 -3.292127 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.121009 0.000000 3 O 1.188699 2.309707 0.000000 4 N 4.508299 5.365019 3.757442 0.000000 5 N 3.792019 4.508299 3.292127 1.121009 0.000000 6 O 3.292127 3.757442 3.181636 2.309707 1.188699 6 6 O 0.000000 Stoichiometry N4O2 Framework group C2H[SGH(N4O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.571953 1.807684 0.000000 2 7 0 1.650008 2.115025 0.000000 3 8 0 -0.571953 1.484443 0.000000 4 7 0 -1.650008 -2.115025 0.000000 5 7 0 -0.571953 -1.807684 0.000000 6 8 0 0.571953 -1.484443 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4463137 1.5330182 1.3189665 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 63 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 63 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 189.3762327942 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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 = 189.3711346482 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 3.54D-05 NBF= 57 24 24 57 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 57 24 24 57 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. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) Virtual (BU) (BG) (AU) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (BG) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=109633965. 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) = -369.454517485 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0031 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) Virtual (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (AG) (BG) (AU) (BU) (BU) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (BG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.23330 -19.23329 -14.55086 -14.55086 -14.42064 Alpha occ. eigenvalues -- -14.42064 -1.25727 -1.25613 -1.10403 -1.10398 Alpha occ. eigenvalues -- -0.61714 -0.61694 -0.57924 -0.57574 -0.57415 Alpha occ. eigenvalues -- -0.56992 -0.48921 -0.48890 -0.35801 -0.35624 Alpha occ. eigenvalues -- -0.35579 -0.35409 Alpha virt. eigenvalues -- -0.03196 -0.03059 -0.02972 -0.02930 -0.00785 Alpha virt. eigenvalues -- 0.02755 0.07069 0.07772 0.08574 0.10090 Alpha virt. eigenvalues -- 0.10658 0.11736 0.14033 0.14710 0.15901 Alpha virt. eigenvalues -- 0.16023 0.16273 0.16987 0.19999 0.20827 Alpha virt. eigenvalues -- 0.21760 0.25056 0.25927 0.26795 0.28962 Alpha virt. eigenvalues -- 0.29285 0.30981 0.33268 0.34826 0.37379 Alpha virt. eigenvalues -- 0.57097 0.60538 0.67701 0.69533 0.71111 Alpha virt. eigenvalues -- 0.72613 0.76059 0.76075 0.77397 0.78487 Alpha virt. eigenvalues -- 0.78771 0.79449 0.79654 0.80595 0.81989 Alpha virt. eigenvalues -- 0.82853 0.87808 0.91807 1.00767 1.03619 Alpha virt. eigenvalues -- 1.04435 1.04516 1.06554 1.07359 1.07463 Alpha virt. eigenvalues -- 1.07927 1.08053 1.08986 1.09262 1.10935 Alpha virt. eigenvalues -- 1.12699 1.13062 1.16053 1.16623 1.21033 Alpha virt. eigenvalues -- 1.22333 1.56343 1.57885 1.57923 1.58189 Alpha virt. eigenvalues -- 1.64245 1.68292 1.68315 1.68828 1.69205 Alpha virt. eigenvalues -- 1.73657 1.95132 1.96004 2.31294 2.31712 Alpha virt. eigenvalues -- 2.31743 2.33881 2.55009 2.57875 2.68981 Alpha virt. eigenvalues -- 2.70556 3.64875 3.66504 3.67026 3.72232 Alpha virt. eigenvalues -- 3.95388 3.95899 3.95981 3.97076 4.33854 Alpha virt. eigenvalues -- 4.34384 4.42666 4.43207 4.52017 4.53252 Alpha virt. eigenvalues -- 4.53513 4.54038 4.54250 4.55363 4.56685 Alpha virt. eigenvalues -- 4.58425 4.69177 4.70108 4.72271 4.72275 Alpha virt. eigenvalues -- 4.72919 4.73062 5.00904 5.02227 5.04681 Alpha virt. eigenvalues -- 5.05254 5.17108 5.17249 5.17965 5.18352 Alpha virt. eigenvalues -- 5.90601 5.93600 6.11607 6.11640 6.65635 Alpha virt. eigenvalues -- 6.65695 6.66202 6.67542 6.92533 6.92657 Alpha virt. eigenvalues -- 6.92870 6.93121 7.22919 7.22933 35.23425 Alpha virt. eigenvalues -- 35.24338 36.03735 36.05860 49.96708 49.97801 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.682610 0.671178 0.314898 -0.004565 0.018916 -0.008371 2 N 0.671178 6.554644 -0.113935 0.000640 -0.004565 0.002909 3 O 0.314898 -0.113935 8.017215 0.002909 -0.008371 0.001748 4 N -0.004565 0.000640 0.002909 6.554644 0.671178 -0.113935 5 N 0.018916 -0.004565 -0.008371 0.671178 5.682610 0.314898 6 O -0.008371 0.002909 0.001748 -0.113935 0.314898 8.017215 Mulliken charges: 1 1 N 0.325334 2 N -0.110871 3 O -0.214463 4 N -0.110871 5 N 0.325334 6 O -0.214463 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.325334 2 N -0.110871 3 O -0.214463 4 N -0.110871 5 N 0.325334 6 O -0.214463 Electronic spatial extent (au): = 757.8723 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.5079 YY= -31.0093 ZZ= -30.7397 XY= -1.3354 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4223 YY= 2.0764 ZZ= 2.3459 XY= -1.3354 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -275.2810 YYYY= -650.0751 ZZZZ= -25.2815 XXXY= -146.6923 XXXZ= 0.0000 YYYX= -138.1511 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.6407 XXZZ= -46.6458 YYZZ= -110.9103 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -39.1198 N-N= 1.893711346482D+02 E-N=-1.245888799465D+03 KE= 3.682983246247D+02 Symmetry AG KE= 1.757554130389D+02 Symmetry BG KE= 8.285851272391D+00 Symmetry AU KE= 8.241319620228D+00 Symmetry BU KE= 1.760157406932D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000129076 -0.000335708 -0.000000000 2 7 -0.000149816 -0.000201400 -0.000000000 3 8 0.000153625 -0.000355494 -0.000000000 4 7 0.000149816 0.000201400 -0.000000000 5 7 0.000129076 0.000335708 -0.000000000 6 8 -0.000153625 0.000355494 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355494 RMS 0.000195034 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000431289 RMS 0.000194421 Search for a local minimum. Step number 1 out of a maximum of 30 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 1.57124 R2 0.00000 1.10713 R3 0.00000 0.00000 0.01280 R4 0.00000 0.00000 0.00000 0.01280 R5 0.00000 0.00000 0.00000 0.00000 0.01449 R6 0.00000 0.00000 0.00000 0.00000 0.00000 R7 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 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 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 R6 R7 A1 A2 A3 R6 1.57124 R7 0.00000 1.10713 A1 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.25000 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 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 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 A4 A5 A6 A7 A8 A4 0.25000 A5 0.00000 0.04090 A6 0.00000 0.00000 0.04090 A7 0.00000 0.00000 0.00000 0.04090 A8 0.00000 0.00000 0.00000 0.00000 0.04090 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 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 D5 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.01331 0.01917 0.02628 0.05821 Eigenvalues --- 0.08092 0.15360 0.17156 1.04734 1.10580 Eigenvalues --- 1.57124 1.57124 RFO step: Lambda=-2.30644475D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00713045 RMS(Int)= 0.00000541 Iteration 2 RMS(Cart)= 0.00000474 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 ClnCor: largest displacement from symmetrization is 3.25D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11840 -0.00020 0.00000 -0.00013 -0.00013 2.11827 R2 2.24632 -0.00023 0.00000 -0.00020 -0.00020 2.24612 R3 6.22122 -0.00043 0.00000 -0.02450 -0.02450 6.19672 R4 6.22122 -0.00043 0.00000 -0.02450 -0.02450 6.19672 R5 6.01242 -0.00003 0.00000 -0.01953 -0.01953 5.99289 R6 2.11840 -0.00020 0.00000 -0.00013 -0.00013 2.11827 R7 2.24632 -0.00023 0.00000 -0.00020 -0.00020 2.24612 A1 1.84852 -0.00025 0.00000 -0.00132 -0.00132 1.84719 A2 1.84619 -0.00018 0.00000 -0.00150 -0.00150 1.84470 A3 1.84852 -0.00025 0.00000 -0.00132 -0.00132 1.84719 A4 1.84619 -0.00018 0.00000 -0.00150 -0.00150 1.84470 A5 3.14392 -0.00007 0.00000 0.00017 0.00017 3.14409 A6 3.14392 -0.00007 0.00000 0.00017 0.00017 3.14409 A7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000431 0.000450 YES RMS Force 0.000194 0.000300 YES Maximum Displacement 0.012706 0.001800 NO RMS Displacement 0.007129 0.001200 NO Predicted change in Energy=-1.155190D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.002073 -0.006635 0.000000 2 7 0 1.075938 0.300617 0.000000 3 8 0 -1.145955 -0.329574 0.000000 4 7 0 -2.219844 -3.915985 0.000000 5 7 0 -1.141833 -3.608733 0.000000 6 8 0 0.002049 -3.285794 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.120942 0.000000 3 O 1.188594 2.309534 0.000000 4 N 4.494611 5.351814 3.743739 0.000000 5 N 3.778116 4.494611 3.279162 1.120942 0.000000 6 O 3.279162 3.743739 3.171302 2.309534 1.188594 6 6 O 0.000000 Stoichiometry N4O2 Framework group C2H[SGH(N4O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.572144 1.800331 0.000000 2 7 0 1.650540 2.106228 0.000000 3 8 0 -0.572144 1.478831 0.000000 4 7 0 -1.650540 -2.106228 0.000000 5 7 0 -0.572144 -1.800331 0.000000 6 8 0 0.572144 -1.478831 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4503604 1.5434582 1.3267670 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 63 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 63 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 189.6210406528 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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 = 189.6159194150 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 3.52D-05 NBF= 57 24 24 57 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 57 24 24 57 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395297/Gau-3388727.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000594 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) Virtual (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (AG) (BG) (AU) (BU) (BU) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (BG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=109633965. 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) = -369.454540171 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000104615 -0.000293952 -0.000000000 2 7 -0.000006711 -0.000174881 -0.000000000 3 8 -0.000017630 -0.000395917 -0.000000000 4 7 0.000006711 0.000174881 -0.000000000 5 7 0.000104615 0.000293952 -0.000000000 6 8 0.000017630 0.000395917 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000395917 RMS 0.000177964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000421673 RMS 0.000169810 Search for a local minimum. Step number 2 out of a maximum of 30 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 DE= -2.27D-05 DEPred=-1.16D-05 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-02 DXNew= 5.0454D-01 1.1963D-01 Trust test= 1.96D+00 RLast= 3.99D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.59700 R2 0.03176 1.14626 R3 -0.00089 -0.00076 0.00865 R4 -0.00089 -0.00076 -0.00415 0.00865 R5 -0.00064 -0.00049 -0.00373 -0.00373 0.01113 R6 0.02575 0.03176 -0.00089 -0.00089 -0.00064 R7 0.03176 0.03913 -0.00076 -0.00076 -0.00049 A1 -0.00492 -0.00568 -0.00464 -0.00464 -0.00420 A2 -0.00190 -0.00194 -0.00501 -0.00501 -0.00451 A3 -0.00492 -0.00568 -0.00464 -0.00464 -0.00420 A4 -0.00190 -0.00194 -0.00501 -0.00501 -0.00451 A5 -0.00333 -0.00409 -0.00013 -0.00013 -0.00014 A6 -0.00333 -0.00409 -0.00013 -0.00013 -0.00014 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 -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 D4 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D5 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 R6 R7 A1 A2 A3 R6 1.59700 R7 0.03176 1.14626 A1 -0.00492 -0.00568 0.24541 A2 -0.00190 -0.00194 -0.00547 0.24399 A3 -0.00492 -0.00568 -0.00459 -0.00547 0.24541 A4 -0.00190 -0.00194 -0.00547 -0.00601 -0.00547 A5 -0.00333 -0.00409 0.00036 -0.00005 0.00036 A6 -0.00333 -0.00409 0.00036 -0.00005 0.00036 A7 0.00000 0.00000 -0.00000 0.00000 -0.00000 A8 -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 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A4 A5 A6 A7 A8 A4 0.24399 A5 -0.00005 0.04132 A6 -0.00005 0.00042 0.04132 A7 0.00000 -0.00000 -0.00000 0.04090 A8 -0.00000 0.00000 0.00000 -0.00000 0.04090 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 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 -0.00000 -0.00000 0.00230 D4 -0.00000 -0.00000 0.00000 0.00230 D5 -0.00000 -0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Eigenvalues --- 0.00043 0.00230 0.01917 0.02627 0.05818 Eigenvalues --- 0.07998 0.15360 0.16201 1.04730 1.17474 Eigenvalues --- 1.57124 1.63184 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.85857159D-04. DidBck=F Rises=F En-DIIS coefs: 1.00000 0.00000 Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.437 Iteration 1 RMS(Cart)= 0.05394012 RMS(Int)= 0.00033066 Iteration 2 RMS(Cart)= 0.00028547 RMS(Int)= 0.00004142 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004142 ClnCor: largest displacement from symmetrization is 2.70D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11827 -0.00005 0.00000 -0.00035 -0.00035 2.11792 R2 2.24612 -0.00005 0.00000 -0.00043 -0.00044 2.24568 R3 6.19672 -0.00042 0.00000 -0.18439 -0.18444 6.01228 R4 6.19672 -0.00042 0.00000 -0.18439 -0.18444 6.01228 R5 5.99289 -0.00002 0.00000 -0.14661 -0.14651 5.84639 R6 2.11827 -0.00005 0.00000 -0.00035 -0.00035 2.11792 R7 2.24612 -0.00005 0.00000 -0.00043 -0.00044 2.24568 A1 1.84719 -0.00026 0.00000 -0.01115 -0.01111 1.83609 A2 1.84470 -0.00017 0.00000 -0.01136 -0.01128 1.83342 A3 1.84719 -0.00026 0.00000 -0.01115 -0.01111 1.83609 A4 1.84470 -0.00017 0.00000 -0.01136 -0.01128 1.83342 A5 3.14409 -0.00009 0.00000 0.00021 0.00017 3.14426 A6 3.14409 -0.00009 0.00000 0.00021 0.00017 3.14426 A7 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000422 0.000450 YES RMS Force 0.000170 0.000300 YES Maximum Displacement 0.096264 0.001800 NO RMS Displacement 0.053850 0.001200 NO Predicted change in Energy=-1.491099D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.017790 -0.056309 0.000000 2 7 0 1.060388 0.249676 0.000000 3 8 0 -1.161867 -0.377697 0.000000 4 7 0 -2.204294 -3.865044 0.000000 5 7 0 -1.126116 -3.559059 0.000000 6 8 0 0.017961 -3.237671 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.120757 0.000000 3 O 1.188361 2.309115 0.000000 4 N 4.391726 5.252530 3.639813 0.000000 5 N 3.673913 4.391726 3.181562 1.120757 0.000000 6 O 3.181562 3.639813 3.093774 2.309115 1.188361 6 6 O 0.000000 Stoichiometry N4O2 Framework group C2H[SGH(N4O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.573808 1.745037 0.000000 2 7 0 1.655356 2.038888 0.000000 3 8 0 -0.573808 1.436525 0.000000 4 7 0 -1.655356 -2.038888 0.000000 5 7 0 -0.573808 -1.745037 0.000000 6 8 0 0.573808 -1.436525 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4760361 1.6256142 1.3875756 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 63 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 63 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 191.4737701449 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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 = 191.4684679104 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 3.42D-05 NBF= 57 24 24 57 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 57 24 24 57 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395297/Gau-3388727.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999989 0.000000 -0.000000 0.004716 Ang= 0.54 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) Virtual (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (AG) (BG) (AU) (BU) (BU) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (BG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) 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 symmetry-blocked form, NReq=109633965. 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) = -369.454683022 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000135034 -0.000092648 -0.000000000 2 7 0.000214783 -0.000127201 -0.000000000 3 8 -0.000519705 -0.000320069 -0.000000000 4 7 -0.000214783 0.000127201 -0.000000000 5 7 -0.000135034 0.000092648 -0.000000000 6 8 0.000519705 0.000320069 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000519705 RMS 0.000226487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000425848 RMS 0.000205926 Search for a local minimum. Step number 3 out of a maximum of 30 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= -1.43D-04 DEPred=-1.49D-04 R= 9.58D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.58D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.59849 R2 0.03479 1.15217 R3 -0.00050 0.00010 0.00873 R4 -0.00050 0.00010 -0.00407 0.00873 R5 -0.00012 0.00060 -0.00360 -0.00360 0.01132 R6 0.02724 0.03479 -0.00050 -0.00050 -0.00012 R7 0.03479 0.04504 0.00010 0.00010 0.00060 A1 -0.00581 -0.00690 -0.00503 -0.00503 -0.00457 A2 -0.00201 -0.00202 -0.00507 -0.00507 -0.00456 A3 -0.00581 -0.00690 -0.00503 -0.00503 -0.00457 A4 -0.00201 -0.00202 -0.00507 -0.00507 -0.00456 A5 -0.00321 -0.00404 -0.00004 -0.00004 -0.00007 A6 -0.00321 -0.00404 -0.00004 -0.00004 -0.00007 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 -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 D4 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D5 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 R6 R7 A1 A2 A3 R6 1.59849 R7 0.03479 1.15217 A1 -0.00581 -0.00690 0.24456 A2 -0.00201 -0.00202 -0.00573 0.24392 A3 -0.00581 -0.00690 -0.00544 -0.00573 0.24456 A4 -0.00201 -0.00202 -0.00573 -0.00608 -0.00573 A5 -0.00321 -0.00404 0.00076 0.00005 0.00076 A6 -0.00321 -0.00404 0.00076 0.00005 0.00076 A7 0.00000 0.00000 -0.00000 0.00000 -0.00000 A8 -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 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A4 A5 A6 A7 A8 A4 0.24392 A5 0.00005 0.04116 A6 0.00005 0.00026 0.04116 A7 0.00000 -0.00000 -0.00000 0.04090 A8 -0.00000 0.00000 0.00000 -0.00000 0.04090 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 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 -0.00000 -0.00000 0.00230 D4 -0.00000 -0.00000 0.00000 0.00230 D5 -0.00000 -0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 Eigenvalues --- 0.00064 0.00230 0.01915 0.02624 0.05792 Eigenvalues --- 0.07994 0.15356 0.16153 1.04685 1.18371 Eigenvalues --- 1.57124 1.63676 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-1.71326338D-04. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 3 DidBck=F Rises=F RFO-DIIS coefs: 2.92994 -1.92994 0.00000 Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.871 Iteration 1 RMS(Cart)= 0.05991566 RMS(Int)= 0.03588102 Iteration 2 RMS(Cart)= 0.03130108 RMS(Int)= 0.00024627 Iteration 3 RMS(Cart)= 0.00011274 RMS(Int)= 0.00020181 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020181 ClnCor: largest displacement from symmetrization is 3.56D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11792 0.00017 -0.00059 0.00027 -0.00032 2.11760 R2 2.24568 0.00043 -0.00074 0.00096 0.00017 2.24585 R3 6.01228 -0.00032 -0.31018 -0.00068 -0.31109 5.70119 R4 6.01228 -0.00032 -0.31018 -0.00068 -0.31109 5.70119 R5 5.84639 0.00010 -0.24639 0.00211 -0.24376 5.60263 R6 2.11792 0.00017 -0.00059 0.00027 -0.00032 2.11760 R7 2.24568 0.00043 -0.00074 0.00096 0.00017 2.24585 A1 1.83609 -0.00027 -0.01868 -0.00147 -0.01996 1.81613 A2 1.83342 -0.00015 -0.01897 -0.00118 -0.01977 1.81364 A3 1.83609 -0.00027 -0.01868 -0.00147 -0.01996 1.81613 A4 1.83342 -0.00015 -0.01897 -0.00118 -0.01977 1.81364 A5 3.14426 -0.00011 0.00029 -0.00029 -0.00019 3.14408 A6 3.14426 -0.00011 0.00029 -0.00029 -0.00019 3.14408 A7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A8 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D1 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000426 0.000450 YES RMS Force 0.000206 0.000300 YES Maximum Displacement 0.161751 0.001800 NO RMS Displacement 0.090931 0.001200 NO Predicted change in Energy=-1.067070D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.044121 -0.140028 0.000000 2 7 0 1.034412 0.164082 0.000000 3 8 0 -1.188770 -0.459714 0.000000 4 7 0 -2.178318 -3.779450 0.000000 5 7 0 -1.099785 -3.475340 0.000000 6 8 0 0.044864 -3.155654 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.120587 0.000000 3 O 1.188453 2.309039 0.000000 4 N 4.219027 5.086558 3.464080 0.000000 5 N 3.498389 4.219027 3.016938 1.120587 0.000000 6 O 3.016938 3.464080 2.964783 2.309039 1.188453 6 6 O 0.000000 Stoichiometry N4O2 Framework group C2H[SGH(N4O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.576790 1.651362 0.000000 2 7 0 1.663824 1.923528 0.000000 3 8 0 -0.576790 1.365576 0.000000 4 7 0 -1.663824 -1.923528 0.000000 5 7 0 -0.576790 -1.651362 0.000000 6 8 0 0.576790 -1.365576 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.5331944 1.7787155 1.4990255 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 63 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 63 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 194.7951039035 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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 = 194.7894714709 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 3.25D-05 NBF= 57 24 24 57 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 57 24 24 57 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395297/Gau-3388727.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999963 0.000000 0.000000 0.008623 Ang= 0.99 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) Virtual (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (AG) (BG) (AU) (BU) (BU) (BU) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AU) (AG) (AU) (BG) (BU) (AG) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AG) (BU) (BG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) 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 symmetry-blocked form, NReq=109633965. 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) = -369.454721126 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000336365 0.000360684 -0.000000000 2 7 0.000083462 -0.000125505 -0.000000000 3 8 -0.000721658 0.000382461 -0.000000000 4 7 -0.000083462 0.000125505 -0.000000000 5 7 -0.000336365 -0.000360684 -0.000000000 6 8 0.000721658 -0.000382461 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000721658 RMS 0.000321976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000495865 RMS 0.000205343 Search for a local minimum. Step number 4 out of a maximum of 30 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 3 4 DE= -3.81D-05 DEPred=-1.07D-04 R= 3.57D-01 Trust test= 3.57D-01 RLast= 5.05D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.59841 R2 0.03447 1.15150 R3 -0.00050 0.00053 0.00907 R4 -0.00050 0.00053 -0.00372 0.00907 R5 -0.00010 0.00098 -0.00336 -0.00336 0.01149 R6 0.02716 0.03447 -0.00050 -0.00050 -0.00010 R7 0.03447 0.04437 0.00053 0.00053 0.00098 A1 -0.00557 -0.00627 -0.00527 -0.00527 -0.00479 A2 -0.00184 -0.00159 -0.00524 -0.00524 -0.00472 A3 -0.00557 -0.00627 -0.00527 -0.00527 -0.00479 A4 -0.00184 -0.00159 -0.00524 -0.00524 -0.00472 A5 -0.00322 -0.00405 -0.00001 -0.00001 -0.00005 A6 -0.00322 -0.00405 -0.00001 -0.00001 -0.00005 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 -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 D4 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D5 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 R6 R7 A1 A2 A3 R6 1.59841 R7 0.03447 1.15150 A1 -0.00557 -0.00627 0.24401 A2 -0.00184 -0.00159 -0.00610 0.24366 A3 -0.00557 -0.00627 -0.00599 -0.00610 0.24401 A4 -0.00184 -0.00159 -0.00610 -0.00634 -0.00610 A5 -0.00322 -0.00405 0.00077 0.00006 0.00077 A6 -0.00322 -0.00405 0.00077 0.00006 0.00077 A7 0.00000 0.00000 -0.00000 -0.00000 -0.00000 A8 -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 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 A4 A5 A6 A7 A8 A4 0.24366 A5 0.00006 0.04116 A6 0.00006 0.00027 0.04116 A7 -0.00000 -0.00000 -0.00000 0.04090 A8 0.00000 0.00000 0.00000 -0.00000 0.04090 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 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00000 0.00000 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 -0.00000 -0.00000 0.00230 D4 -0.00000 -0.00000 0.00000 0.00230 D5 -0.00000 -0.00000 0.00000 0.00000 0.00230 ITU= 0 1 1 0 Eigenvalues --- 0.00138 0.00230 0.01913 0.02619 0.05746 Eigenvalues --- 0.08006 0.15350 0.16087 1.04569 1.18074 Eigenvalues --- 1.57124 1.63628 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.37214331D-05. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 4 DidBck=T Rises=F RFO-DIIS coefs: 0.53676 0.46324 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.04103950 RMS(Int)= 0.00016883 Iteration 2 RMS(Cart)= 0.00024936 RMS(Int)= 0.00003332 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00003332 ClnCor: largest displacement from symmetrization is 2.96D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11760 0.00005 0.00015 0.00003 0.00018 2.11779 R2 2.24585 0.00050 -0.00008 0.00038 0.00030 2.24616 R3 5.70119 0.00011 0.14411 -0.00070 0.14345 5.84463 R4 5.70119 0.00011 0.14411 -0.00070 0.14345 5.84463 R5 5.60263 0.00044 0.11292 0.00224 0.11507 5.71770 R6 2.11760 0.00005 0.00015 0.00003 0.00018 2.11779 R7 2.24585 0.00050 -0.00008 0.00038 0.00030 2.24616 A1 1.81613 -0.00021 0.00925 -0.00141 0.00781 1.82393 A2 1.81364 -0.00011 0.00916 -0.00127 0.00782 1.82147 A3 1.81613 -0.00021 0.00925 -0.00141 0.00781 1.82393 A4 1.81364 -0.00011 0.00916 -0.00127 0.00782 1.82147 A5 3.14408 -0.00009 0.00009 -0.00013 -0.00002 3.14406 A6 3.14408 -0.00009 0.00009 -0.00013 -0.00002 3.14406 A7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 A8 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000496 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.072525 0.001800 NO RMS Displacement 0.041208 0.001200 NO Predicted change in Energy=-3.881972D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.032641 -0.101895 0.000000 2 7 0 1.046066 0.201952 0.000000 3 8 0 -1.177526 -0.421336 0.000000 4 7 0 -2.189972 -3.817320 0.000000 5 7 0 -1.111265 -3.513473 0.000000 6 8 0 0.033620 -3.194032 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.120684 0.000000 3 O 1.188614 2.309297 0.000000 4 N 4.296331 5.160087 3.543693 0.000000 5 N 3.578029 4.296331 3.092847 1.120684 0.000000 6 O 3.092847 3.543693 3.025677 2.309297 1.188614 6 6 O 0.000000 Stoichiometry N4O2 Framework group C2H[SGH(N4O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.575733 1.693843 0.000000 2 7 0 1.660703 1.974510 0.000000 3 8 0 -0.575733 1.399004 0.000000 4 7 0 -1.660703 -1.974510 0.000000 5 7 0 -0.575733 -1.693843 0.000000 6 8 0 0.575733 -1.399004 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4854063 1.7073789 1.4469305 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 63 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 63 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 193.2262558210 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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 = 193.2207776690 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 3.33D-05 NBF= 57 24 24 57 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 57 24 24 57 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395297/Gau-3388727.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999993 -0.000000 -0.000000 -0.003811 Ang= -0.44 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) Virtual (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (AG) (BG) (AU) (BU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AG) (AU) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) 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 symmetry-blocked form, NReq=109633965. 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) = -369.454749194 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000045670 0.000034177 -0.000000000 2 7 0.000078156 -0.000139662 -0.000000000 3 8 -0.000345691 0.000063097 -0.000000000 4 7 -0.000078156 0.000139662 -0.000000000 5 7 -0.000045670 -0.000034177 -0.000000000 6 8 0.000345691 -0.000063097 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000345691 RMS 0.000130107 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238965 RMS 0.000129845 Search for a local minimum. Step number 5 out of a maximum of 30 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 DE= -2.81D-05 DEPred=-3.88D-05 R= 7.23D-01 TightC=F SS= 1.41D+00 RLast= 2.34D-01 DXNew= 8.4853D-01 7.0126D-01 Trust test= 7.23D-01 RLast= 2.34D-01 DXMaxT set to 7.01D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.59818 R2 0.03305 1.14302 R3 -0.00067 -0.00040 0.00908 R4 -0.00067 -0.00040 -0.00372 0.00908 R5 -0.00033 -0.00050 -0.00347 -0.00347 0.01124 R6 0.02693 0.03305 -0.00067 -0.00067 -0.00033 R7 0.03305 0.03589 -0.00040 -0.00040 -0.00050 A1 -0.00433 0.00153 -0.00410 -0.00410 -0.00318 A2 -0.00074 0.00553 -0.00413 -0.00413 -0.00321 A3 -0.00433 0.00153 -0.00410 -0.00410 -0.00318 A4 -0.00074 0.00553 -0.00413 -0.00413 -0.00321 A5 -0.00322 -0.00405 -0.00002 -0.00002 -0.00005 A6 -0.00322 -0.00405 -0.00002 -0.00002 -0.00005 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 -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 D4 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D5 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 R6 R7 A1 A2 A3 R6 1.59818 R7 0.03305 1.14302 A1 -0.00433 0.00153 0.23769 A2 -0.00074 0.00553 -0.01191 0.23831 A3 -0.00433 0.00153 -0.01231 -0.01191 0.23769 A4 -0.00074 0.00553 -0.01191 -0.01169 -0.01191 A5 -0.00322 -0.00405 0.00072 0.00002 0.00072 A6 -0.00322 -0.00405 0.00072 0.00002 0.00072 A7 0.00000 0.00000 -0.00000 -0.00000 -0.00000 A8 -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 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 A4 A5 A6 A7 A8 A4 0.23831 A5 0.00002 0.04117 A6 0.00002 0.00027 0.04117 A7 -0.00000 -0.00000 -0.00000 0.04090 A8 0.00000 0.00000 0.00000 -0.00000 0.04090 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 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00000 0.00000 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 -0.00000 -0.00000 0.00230 D4 -0.00000 -0.00000 0.00000 0.00230 D5 -0.00000 -0.00000 0.00000 0.00000 0.00230 ITU= 1 0 1 1 0 Eigenvalues --- 0.00170 0.00230 0.01914 0.02621 0.05761 Eigenvalues --- 0.07763 0.14760 0.15352 1.04651 1.16733 Eigenvalues --- 1.57124 1.63467 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-4.68960756D-06. 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 5 DidBck=F Rises=F RFO-DIIS coefs: 0.83383 0.16617 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00790648 RMS(Int)= 0.00000985 Iteration 2 RMS(Cart)= 0.00000702 RMS(Int)= 0.00000405 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000405 ClnCor: largest displacement from symmetrization is 1.93D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11779 0.00004 -0.00003 0.00000 -0.00003 2.11776 R2 2.24616 0.00019 -0.00005 0.00023 0.00018 2.24634 R3 5.84463 -0.00013 -0.02384 -0.00086 -0.02470 5.81994 R4 5.84463 -0.00013 -0.02384 -0.00086 -0.02470 5.81994 R5 5.71770 0.00024 -0.01912 0.00257 -0.01657 5.70113 R6 2.11779 0.00004 -0.00003 0.00000 -0.00003 2.11776 R7 2.24616 0.00019 -0.00005 0.00023 0.00018 2.24634 A1 1.82393 -0.00024 -0.00130 -0.00157 -0.00287 1.82107 A2 1.82147 -0.00015 -0.00130 -0.00150 -0.00281 1.81866 A3 1.82393 -0.00024 -0.00130 -0.00157 -0.00287 1.82107 A4 1.82147 -0.00015 -0.00130 -0.00150 -0.00281 1.81866 A5 3.14406 -0.00009 0.00000 -0.00007 -0.00006 3.14400 A6 3.14406 -0.00009 0.00000 -0.00007 -0.00006 3.14400 A7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.015370 0.001800 NO RMS Displacement 0.007904 0.001200 NO Predicted change in Energy=-2.347304D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.035253 -0.108993 0.000000 2 7 0 1.043731 0.193819 0.000000 3 8 0 -1.180517 -0.427435 0.000000 4 7 0 -2.187637 -3.809187 0.000000 5 7 0 -1.108653 -3.506375 0.000000 6 8 0 0.036611 -3.187933 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.120670 0.000000 3 O 1.188711 2.309380 0.000000 4 N 4.280677 5.144492 3.528532 0.000000 5 N 3.562919 4.280677 3.079778 1.120670 0.000000 6 O 3.079778 3.528532 3.016910 2.309380 1.188711 6 6 O 0.000000 Stoichiometry N4O2 Framework group C2H[SGH(N4O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.576191 1.685705 0.000000 2 7 0 1.661947 1.963257 0.000000 3 8 0 -0.576191 1.394073 0.000000 4 7 0 -1.661947 -1.963257 0.000000 5 7 0 -0.576191 -1.685705 0.000000 6 8 0 0.576191 -1.394073 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4754088 1.7211044 1.4565398 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 63 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 63 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 193.4976611819 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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 = 193.4921552639 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 3.31D-05 NBF= 57 24 24 57 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 57 24 24 57 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395297/Gau-3388727.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000910 Ang= 0.10 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) Virtual (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (AG) (BG) (AU) (BU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (BG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=109633965. 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) = -369.454752762 A.U. after 7 cycles NFock= 7 Conv=0.98D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000028188 0.000043314 -0.000000000 2 7 0.000048704 -0.000138414 -0.000000000 3 8 -0.000243264 0.000142572 -0.000000000 4 7 -0.000048704 0.000138414 -0.000000000 5 7 0.000028188 -0.000043314 -0.000000000 6 8 0.000243264 -0.000142572 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000243264 RMS 0.000107344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000248297 RMS 0.000111140 Search for a local minimum. Step number 6 out of a maximum of 30 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 3 4 5 6 DE= -3.57D-06 DEPred=-2.35D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 1.1794D+00 1.1721D-01 Trust test= 1.52D+00 RLast= 3.91D-02 DXMaxT set to 7.01D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.59827 R2 0.03269 1.13715 R3 -0.00108 -0.00214 0.00942 R4 -0.00108 -0.00214 -0.00338 0.00942 R5 -0.00075 -0.00298 -0.00344 -0.00344 0.01085 R6 0.02703 0.03269 -0.00108 -0.00108 -0.00075 R7 0.03269 0.03002 -0.00214 -0.00214 -0.00298 A1 -0.00107 0.02100 -0.00457 -0.00457 0.00003 A2 0.00246 0.02450 -0.00469 -0.00469 -0.00017 A3 -0.00107 0.02100 -0.00457 -0.00457 0.00003 A4 0.00246 0.02450 -0.00469 -0.00469 -0.00017 A5 -0.00330 -0.00428 0.00007 0.00007 -0.00001 A6 -0.00330 -0.00428 0.00007 0.00007 -0.00001 A7 0.00000 0.00000 0.00000 0.00000 0.00000 A8 -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 D4 -0.00000 -0.00000 0.00000 0.00000 0.00000 D5 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 R6 R7 A1 A2 A3 R6 1.59827 R7 0.03269 1.13715 A1 -0.00107 0.02100 0.20755 A2 0.00246 0.02450 -0.04066 0.21092 A3 -0.00107 0.02100 -0.04245 -0.04066 0.20755 A4 0.00246 0.02450 -0.04066 -0.03908 -0.04066 A5 -0.00330 -0.00428 0.00032 -0.00039 0.00032 A6 -0.00330 -0.00428 0.00032 -0.00039 0.00032 A7 0.00000 0.00000 -0.00000 0.00000 -0.00000 A8 -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 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A4 A5 A6 A7 A8 A4 0.21092 A5 -0.00039 0.04119 A6 -0.00039 0.00029 0.04119 A7 0.00000 -0.00000 -0.00000 0.04090 A8 -0.00000 0.00000 0.00000 -0.00000 0.04090 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 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 -0.00000 -0.00000 0.00230 D4 -0.00000 -0.00000 0.00000 0.00230 D5 -0.00000 -0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 1 1 0 Eigenvalues --- 0.00149 0.00230 0.01914 0.02621 0.04294 Eigenvalues --- 0.05753 0.10568 0.15352 1.04660 1.16155 Eigenvalues --- 1.57124 1.63459 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-6.68404997D-06. 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 6 DidBck=F Rises=F RFO-DIIS coefs: 1.93768 -0.93768 0.00000 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00999427 RMS(Int)= 0.00001711 Iteration 2 RMS(Cart)= 0.00001062 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 ClnCor: largest displacement from symmetrization is 1.45D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11776 0.00001 -0.00002 -0.00001 -0.00004 2.11772 R2 2.24634 0.00008 0.00017 0.00027 0.00044 2.24678 R3 5.81994 -0.00009 -0.02316 -0.00133 -0.02449 5.79545 R4 5.81994 -0.00009 -0.02316 -0.00133 -0.02449 5.79545 R5 5.70113 0.00025 -0.01553 0.00634 -0.00919 5.69194 R6 2.11776 0.00001 -0.00002 -0.00001 -0.00004 2.11772 R7 2.24634 0.00008 0.00017 0.00027 0.00044 2.24678 A1 1.82107 -0.00023 -0.00269 -0.00353 -0.00622 1.81485 A2 1.81866 -0.00014 -0.00263 -0.00339 -0.00601 1.81265 A3 1.82107 -0.00023 -0.00269 -0.00353 -0.00622 1.81485 A4 1.81866 -0.00014 -0.00263 -0.00339 -0.00601 1.81265 A5 3.14400 -0.00008 -0.00006 -0.00014 -0.00020 3.14380 A6 3.14400 -0.00008 -0.00006 -0.00014 -0.00020 3.14380 A7 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 A8 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000248 0.000450 YES RMS Force 0.000111 0.000300 YES Maximum Displacement 0.021940 0.001800 NO RMS Displacement 0.009993 0.001200 NO Predicted change in Energy=-3.344108D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.039272 -0.117230 0.000000 2 7 0 1.040632 0.182209 0.000000 3 8 0 -1.185685 -0.432389 0.000000 4 7 0 -2.184538 -3.797577 0.000000 5 7 0 -1.104634 -3.498138 0.000000 6 8 0 0.041779 -3.182979 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.120649 0.000000 3 O 1.188944 2.309592 0.000000 4 N 4.259944 5.122539 3.510299 0.000000 5 N 3.544790 4.259944 3.066821 1.120649 0.000000 6 O 3.066821 3.510299 3.012045 2.309592 1.188944 6 6 O 0.000000 Stoichiometry N4O2 Framework group C2H[SGH(N4O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.577171 1.675786 0.000000 2 7 0 1.664611 1.946580 0.000000 3 8 0 -0.577171 1.391035 0.000000 4 7 0 -1.664611 -1.946580 0.000000 5 7 0 -0.577171 -1.675786 0.000000 6 8 0 0.577171 -1.391035 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.4281089 1.7387643 1.4680259 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 63 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 63 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 193.7908451172 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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 = 193.7853078121 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 3.29D-05 NBF= 57 24 24 57 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 57 24 24 57 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395297/Gau-3388727.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001489 Ang= 0.17 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) Virtual (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (AG) (BG) (AU) (BU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (BU) (AG) (BU) (BG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) 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 symmetry-blocked form, NReq=109633965. 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) = -369.454757840 A.U. after 9 cycles NFock= 9 Conv=0.20D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000230985 0.000009713 -0.000000000 2 7 -0.000000166 -0.000123950 -0.000000000 3 8 0.000034955 0.000242733 -0.000000000 4 7 0.000000166 0.000123950 -0.000000000 5 7 0.000230985 -0.000009713 -0.000000000 6 8 -0.000034955 -0.000242733 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242733 RMS 0.000119700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000219638 RMS 0.000109177 Search for a local minimum. Step number 7 out of a maximum of 30 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 3 4 5 6 7 DE= -5.08D-06 DEPred=-3.34D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 1.1794D+00 1.1360D-01 Trust test= 1.52D+00 RLast= 3.79D-02 DXMaxT set to 7.01D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.59901 R2 0.03766 1.16856 R3 -0.00165 -0.00662 0.00964 R4 -0.00165 -0.00662 -0.00316 0.00964 R5 -0.00016 -0.00006 -0.00415 -0.00415 0.01063 R6 0.02776 0.03766 -0.00165 -0.00165 -0.00016 R7 0.03766 0.06143 -0.00662 -0.00662 -0.00006 A1 -0.00147 0.02181 -0.00277 -0.00277 0.00321 A2 0.00234 0.02710 -0.00316 -0.00316 0.00310 A3 -0.00147 0.02181 -0.00277 -0.00277 0.00321 A4 0.00234 0.02710 -0.00316 -0.00316 0.00310 A5 -0.00361 -0.00631 0.00029 0.00029 -0.00020 A6 -0.00361 -0.00631 0.00029 0.00029 -0.00020 A7 0.00000 0.00000 0.00000 0.00000 -0.00000 A8 -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 D4 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 R6 R7 A1 A2 A3 R6 1.59901 R7 0.03766 1.16856 A1 -0.00147 0.02181 0.19200 A2 0.00234 0.02710 -0.05571 0.19645 A3 -0.00147 0.02181 -0.05800 -0.05571 0.19200 A4 0.00234 0.02710 -0.05571 -0.05355 -0.05571 A5 -0.00361 -0.00631 0.00016 -0.00065 0.00016 A6 -0.00361 -0.00631 0.00016 -0.00065 0.00016 A7 0.00000 0.00000 -0.00000 0.00000 -0.00000 A8 -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 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A4 A5 A6 A7 A8 A4 0.19645 A5 -0.00065 0.04130 A6 -0.00065 0.00041 0.04130 A7 0.00000 -0.00000 -0.00000 0.04090 A8 -0.00000 0.00000 0.00000 -0.00000 0.04090 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 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 -0.00000 -0.00000 0.00230 D4 -0.00000 -0.00000 0.00000 0.00230 D5 -0.00000 -0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 0 1 1 0 Eigenvalues --- 0.00179 0.00230 0.01020 0.01914 0.02620 Eigenvalues --- 0.05731 0.09944 0.15351 1.04715 1.22003 Eigenvalues --- 1.57124 1.64081 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-1.37527000D-05. 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 2 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 1.15030 0.00000 -0.15030 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.01269246 RMS(Int)= 0.00004389 Iteration 2 RMS(Cart)= 0.00004795 RMS(Int)= 0.00000211 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000211 ClnCor: largest displacement from symmetrization is 8.71D-14 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11772 -0.00003 -0.00001 -0.00005 -0.00006 2.11766 R2 2.24678 -0.00019 0.00009 0.00075 0.00084 2.24762 R3 5.79545 -0.00003 -0.00739 -0.00076 -0.00815 5.78730 R4 5.79545 -0.00003 -0.00739 -0.00076 -0.00815 5.78730 R5 5.69194 0.00022 -0.00387 0.02558 0.02170 5.71364 R6 2.11772 -0.00003 -0.00001 -0.00005 -0.00006 2.11766 R7 2.24678 -0.00019 0.00009 0.00075 0.00084 2.24762 A1 1.81485 -0.00019 -0.00136 -0.01229 -0.01366 1.80119 A2 1.81265 -0.00013 -0.00133 -0.01178 -0.01311 1.79954 A3 1.81485 -0.00019 -0.00136 -0.01229 -0.01366 1.80119 A4 1.81265 -0.00013 -0.00133 -0.01178 -0.01311 1.79954 A5 3.14380 -0.00006 -0.00004 -0.00051 -0.00055 3.14325 A6 3.14380 -0.00006 -0.00004 -0.00051 -0.00055 3.14325 A7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A8 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000109 0.000300 YES Maximum Displacement 0.030518 0.001800 NO RMS Displacement 0.012722 0.001200 NO Predicted change in Energy=-6.881043D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.045598 -0.124138 0.000000 2 7 0 1.036792 0.166060 0.000000 3 8 0 -1.194923 -0.430245 0.000000 4 7 0 -2.180698 -3.781428 0.000000 5 7 0 -1.098308 -3.491230 0.000000 6 8 0 0.051017 -3.185123 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.120617 0.000000 3 O 1.189391 2.310007 0.000000 4 N 4.234905 5.092632 3.493162 0.000000 5 N 3.527819 4.234905 3.062510 1.120617 0.000000 6 O 3.062510 3.493162 3.023528 2.310007 1.189391 6 6 O 0.000000 Stoichiometry N4O2 Framework group C2H[SGH(N4O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.579205 1.666103 0.000000 2 7 0 1.670211 1.922009 0.000000 3 8 0 -0.579205 1.396407 0.000000 4 7 0 -1.670211 -1.922009 0.000000 5 7 0 -0.579205 -1.666103 0.000000 6 8 0 0.579205 -1.396407 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.2865665 1.7583786 1.4784410 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 63 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 63 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 193.9731084366 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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 = 193.9675476733 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 3.27D-05 NBF= 57 24 24 57 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 57 24 24 57 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395297/Gau-3388727.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999997 0.000000 0.000000 0.002494 Ang= 0.29 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) Virtual (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (AG) (BG) (AU) (BU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) 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 symmetry-blocked form, NReq=109633965. 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) = -369.454767071 A.U. after 9 cycles NFock= 9 Conv=0.45D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000622423 -0.000116724 -0.000000000 2 7 -0.000061309 -0.000067562 -0.000000000 3 8 0.000591833 0.000298381 -0.000000000 4 7 0.000061309 0.000067562 -0.000000000 5 7 0.000622423 0.000116724 -0.000000000 6 8 -0.000591833 -0.000298381 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622423 RMS 0.000307075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000685152 RMS 0.000222166 Search for a local minimum. Step number 8 out of a maximum of 30 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 3 4 5 6 7 8 DE= -9.23D-06 DEPred=-6.88D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-02 DXNew= 1.1794D+00 1.0910D-01 Trust test= 1.34D+00 RLast= 3.64D-02 DXMaxT set to 7.01D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.59926 R2 0.04186 1.21662 R3 -0.00153 -0.00762 0.00939 R4 -0.00153 -0.00762 -0.00340 0.00939 R5 0.00108 0.01168 -0.00469 -0.00469 0.01205 R6 0.02802 0.04186 -0.00153 -0.00153 0.00108 R7 0.04186 0.10949 -0.00762 -0.00762 0.01168 A1 -0.00239 0.01457 -0.00178 -0.00178 0.00388 A2 0.00173 0.02328 -0.00225 -0.00225 0.00431 A3 -0.00239 0.01457 -0.00178 -0.00178 0.00388 A4 0.00173 0.02328 -0.00225 -0.00225 0.00431 A5 -0.00395 -0.00990 0.00037 0.00037 -0.00076 A6 -0.00395 -0.00990 0.00037 0.00037 -0.00076 A7 0.00000 0.00000 -0.00000 -0.00000 -0.00000 A8 -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 D4 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 0.00000 R6 R7 A1 A2 A3 R6 1.59926 R7 0.04186 1.21662 A1 -0.00239 0.01457 0.18954 A2 0.00173 0.02328 -0.05824 0.19402 A3 -0.00239 0.01457 -0.06046 -0.05824 0.18954 A4 0.00173 0.02328 -0.05824 -0.05598 -0.05824 A5 -0.00395 -0.00990 0.00027 -0.00073 0.00027 A6 -0.00395 -0.00990 0.00027 -0.00073 0.00027 A7 0.00000 0.00000 -0.00000 0.00000 -0.00000 A8 -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 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A4 A5 A6 A7 A8 A4 0.19402 A5 -0.00073 0.04150 A6 -0.00073 0.00060 0.04150 A7 0.00000 -0.00000 -0.00000 0.04090 A8 -0.00000 0.00000 0.00000 -0.00000 0.04090 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 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 -0.00000 -0.00000 0.00230 D4 -0.00000 -0.00000 0.00000 0.00230 D5 -0.00000 -0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00170 0.00230 0.00632 0.01914 0.02620 Eigenvalues --- 0.05681 0.09898 0.15351 1.04892 1.30664 Eigenvalues --- 1.57124 1.64925 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.13105177D-06. 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: 1.92869 -2.00000 1.07131 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00618117 RMS(Int)= 0.00001521 Iteration 2 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000044 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000044 ClnCor: largest displacement from symmetrization is 2.53D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11766 -0.00008 -0.00001 -0.00002 -0.00003 2.11763 R2 2.24762 -0.00069 0.00031 -0.00059 -0.00027 2.24735 R3 5.78730 0.00002 0.01867 0.00056 0.01922 5.80653 R4 5.78730 0.00002 0.01867 0.00056 0.01922 5.80653 R5 5.71364 0.00008 0.03000 0.00369 0.03369 5.74733 R6 2.11766 -0.00008 -0.00001 -0.00002 -0.00003 2.11763 R7 2.24762 -0.00069 0.00031 -0.00059 -0.00027 2.24735 A1 1.80119 -0.00009 -0.00603 -0.00156 -0.00759 1.79360 A2 1.79954 -0.00008 -0.00573 -0.00148 -0.00721 1.79233 A3 1.80119 -0.00009 -0.00603 -0.00156 -0.00759 1.79360 A4 1.79954 -0.00008 -0.00573 -0.00148 -0.00721 1.79233 A5 3.14325 -0.00001 -0.00030 -0.00008 -0.00038 3.14287 A6 3.14325 -0.00001 -0.00030 -0.00008 -0.00038 3.14287 A7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A8 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D1 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000685 0.000450 NO RMS Force 0.000222 0.000300 YES Maximum Displacement 0.015209 0.001800 NO RMS Displacement 0.006188 0.001200 NO Predicted change in Energy=-3.029633D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.047971 -0.122210 0.000000 2 7 0 1.036030 0.161842 0.000000 3 8 0 -1.198759 -0.422197 0.000000 4 7 0 -2.179936 -3.777210 0.000000 5 7 0 -1.095935 -3.493158 0.000000 6 8 0 0.054853 -3.193171 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.120600 0.000000 3 O 1.189245 2.309845 0.000000 4 N 4.231347 5.085132 3.495544 0.000000 5 N 3.530087 4.231347 3.072682 1.120600 0.000000 6 O 3.072682 3.495544 3.041356 2.309845 1.189245 6 6 O 0.000000 Stoichiometry N4O2 Framework group C2H[SGH(N4O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.580091 1.666995 0.000000 2 7 0 1.672991 1.914613 0.000000 3 8 0 -0.580091 1.405687 0.000000 4 7 0 -1.672991 -1.914613 0.000000 5 7 0 -0.580091 -1.666995 0.000000 6 8 0 0.580091 -1.405687 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1920282 1.7590968 1.4765302 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 63 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 63 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 193.8534875619 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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 = 193.8479376295 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 3.26D-05 NBF= 57 24 24 57 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 57 24 24 57 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395297/Gau-3388727.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000957 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) Virtual (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (AG) (BG) (AU) (BU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=109633965. 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) = -369.454770796 A.U. after 8 cycles NFock= 8 Conv=0.72D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000392075 -0.000107035 -0.000000000 2 7 0.000001209 -0.000005827 -0.000000000 3 8 0.000376636 0.000119558 -0.000000000 4 7 -0.000001209 0.000005827 -0.000000000 5 7 0.000392075 0.000107035 -0.000000000 6 8 -0.000376636 -0.000119558 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000392075 RMS 0.000188963 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000400736 RMS 0.000127214 Search for a local minimum. Step number 9 out of a maximum of 30 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 3 4 5 6 7 8 9 DE= -3.72D-06 DEPred=-3.03D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-02 DXNew= 1.1794D+00 1.3727D-01 Trust test= 1.23D+00 RLast= 4.58D-02 DXMaxT set to 7.01D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.59921 R2 0.03812 1.18735 R3 -0.00144 -0.00726 0.00935 R4 -0.00144 -0.00726 -0.00344 0.00935 R5 0.00109 0.02115 -0.00472 -0.00472 0.01191 R6 0.02796 0.03812 -0.00144 -0.00144 0.00109 R7 0.03812 0.08022 -0.00726 -0.00726 0.02115 A1 -0.00238 0.00725 -0.00175 -0.00175 0.00404 A2 0.00168 0.01846 -0.00221 -0.00221 0.00450 A3 -0.00238 0.00725 -0.00175 -0.00175 0.00404 A4 0.00168 0.01846 -0.00221 -0.00221 0.00450 A5 -0.00387 -0.01216 0.00039 0.00039 -0.00091 A6 -0.00387 -0.01216 0.00039 0.00039 -0.00091 A7 0.00000 0.00000 -0.00000 -0.00000 0.00000 A8 -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 D4 -0.00000 -0.00000 0.00000 0.00000 -0.00000 D5 -0.00000 -0.00000 0.00000 0.00000 -0.00000 R6 R7 A1 A2 A3 R6 1.59921 R7 0.03812 1.18735 A1 -0.00238 0.00725 0.18942 A2 0.00168 0.01846 -0.05838 0.19389 A3 -0.00238 0.00725 -0.06058 -0.05838 0.18942 A4 0.00168 0.01846 -0.05838 -0.05611 -0.05838 A5 -0.00387 -0.01216 0.00039 -0.00068 0.00039 A6 -0.00387 -0.01216 0.00039 -0.00068 0.00039 A7 0.00000 0.00000 -0.00000 0.00000 -0.00000 A8 -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 D4 -0.00000 -0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A4 A5 A6 A7 A8 A4 0.19389 A5 -0.00068 0.04159 A6 -0.00068 0.00070 0.04159 A7 0.00000 -0.00000 -0.00000 0.04090 A8 -0.00000 0.00000 0.00000 -0.00000 0.04090 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 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 -0.00000 -0.00000 0.00230 D4 -0.00000 -0.00000 0.00000 0.00230 D5 -0.00000 -0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00157 0.00230 0.00620 0.01915 0.02620 Eigenvalues --- 0.05653 0.09911 0.15352 1.05018 1.25398 Eigenvalues --- 1.57124 1.64288 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.16350663D-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. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 9 DidBck=F Rises=F RFO-DIIS coefs: 1.08864 -0.00690 -0.08174 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00145440 RMS(Int)= 0.00000100 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000067 ClnCor: largest displacement from symmetrization is 2.86D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11763 -0.00000 -0.00001 0.00002 0.00001 2.11764 R2 2.24735 -0.00040 0.00004 -0.00033 -0.00028 2.24706 R3 5.80653 0.00000 0.00104 -0.00001 0.00103 5.80756 R4 5.80653 0.00000 0.00104 -0.00001 0.00103 5.80756 R5 5.74733 -0.00000 0.00476 -0.00000 0.00475 5.75208 R6 2.11763 -0.00000 -0.00001 0.00002 0.00001 2.11764 R7 2.24735 -0.00040 0.00004 -0.00033 -0.00028 2.24706 A1 1.79360 -0.00002 -0.00179 0.00001 -0.00178 1.79183 A2 1.79233 -0.00003 -0.00171 -0.00003 -0.00174 1.79059 A3 1.79360 -0.00002 -0.00179 0.00001 -0.00178 1.79183 A4 1.79233 -0.00003 -0.00171 -0.00003 -0.00174 1.79059 A5 3.14287 0.00001 -0.00008 0.00004 -0.00004 3.14283 A6 3.14287 0.00001 -0.00008 0.00004 -0.00004 3.14283 A7 3.14159 0.00000 -0.00000 0.00000 0.00000 3.14159 A8 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D1 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000401 0.000450 YES RMS Force 0.000127 0.000300 YES Maximum Displacement 0.003292 0.001800 NO RMS Displacement 0.001455 0.001200 NO Predicted change in Energy=-2.069456D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.048768 -0.122653 0.000000 2 7 0 1.035578 0.160100 0.000000 3 8 0 -1.199757 -0.421267 0.000000 4 7 0 -2.179484 -3.775468 0.000000 5 7 0 -1.095138 -3.492715 0.000000 6 8 0 0.055851 -3.194101 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.120605 0.000000 3 O 1.189095 2.309700 0.000000 4 N 4.228831 5.081862 3.494356 0.000000 5 N 3.528770 4.228831 3.073229 1.120605 0.000000 6 O 3.073229 3.494356 3.043872 2.309700 1.189095 6 6 O 0.000000 Stoichiometry N4O2 Framework group C2H[SGH(N4O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.580244 1.666245 0.000000 2 7 0 1.673587 1.911920 0.000000 3 8 0 -0.580244 1.406985 0.000000 4 7 0 -1.673587 -1.911920 0.000000 5 7 0 -0.580244 -1.666245 0.000000 6 8 0 0.580244 -1.406985 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1736112 1.7608486 1.4772875 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 63 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 63 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 193.8676217576 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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 = 193.8620707122 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 3.26D-05 NBF= 57 24 24 57 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 57 24 24 57 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395297/Gau-3388727.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000285 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BG) (BU) Virtual (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (AG) (BG) (AU) (BU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=109633965. 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) = -369.454771046 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0031 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000172545 -0.000048769 -0.000000000 2 7 0.000009397 0.000003348 -0.000000000 3 8 0.000165243 0.000043086 -0.000000000 4 7 -0.000009397 -0.000003348 -0.000000000 5 7 0.000172545 0.000048769 -0.000000000 6 8 -0.000165243 -0.000043086 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172545 RMS 0.000082604 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169502 RMS 0.000053817 Search for a local minimum. Step number 10 out of a maximum of 30 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 3 4 5 6 7 8 9 10 DE= -2.51D-07 DEPred=-2.07D-07 R= 1.21D+00 Trust test= 1.21D+00 RLast= 6.10D-03 DXMaxT set to 7.01D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 1.59978 R2 0.04161 1.00607 R3 -0.00146 -0.00705 0.00934 R4 -0.00146 -0.00705 -0.00345 0.00934 R5 0.00068 0.01985 -0.00473 -0.00473 0.01203 R6 0.02853 0.04161 -0.00146 -0.00146 0.00068 R7 0.04161 -0.10106 -0.00705 -0.00705 0.01985 A1 -0.00167 0.00573 -0.00174 -0.00174 0.00377 A2 0.00236 0.01030 -0.00218 -0.00218 0.00440 A3 -0.00167 0.00573 -0.00174 -0.00174 0.00377 A4 0.00236 0.01030 -0.00218 -0.00218 0.00440 A5 -0.00386 -0.01135 0.00040 0.00040 -0.00082 A6 -0.00386 -0.01135 0.00040 0.00040 -0.00082 A7 0.00000 -0.00000 -0.00000 -0.00000 0.00000 A8 -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 D4 -0.00000 0.00000 0.00000 0.00000 -0.00000 D5 -0.00000 0.00000 0.00000 0.00000 -0.00000 R6 R7 A1 A2 A3 R6 1.59978 R7 0.04161 1.00607 A1 -0.00167 0.00573 0.18989 A2 0.00236 0.01030 -0.05823 0.19354 A3 -0.00167 0.00573 -0.06011 -0.05823 0.18989 A4 0.00236 0.01030 -0.05823 -0.05646 -0.05823 A5 -0.00386 -0.01135 0.00032 -0.00072 0.00032 A6 -0.00386 -0.01135 0.00032 -0.00072 0.00032 A7 0.00000 -0.00000 -0.00000 0.00000 -0.00000 A8 -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 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 A4 A5 A6 A7 A8 A4 0.19354 A5 -0.00072 0.04157 A6 -0.00072 0.00067 0.04157 A7 0.00000 -0.00000 -0.00000 0.04090 A8 -0.00000 0.00000 0.00000 -0.00000 0.04090 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 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 0.00000 -0.00000 0.00000 D1 D2 D3 D4 D5 D1 0.00230 D2 0.00000 0.00230 D3 -0.00000 -0.00000 0.00230 D4 -0.00000 -0.00000 0.00000 0.00230 D5 -0.00000 -0.00000 0.00000 0.00000 0.00230 ITU= 0 1 1 1 1 1 0 1 1 0 Eigenvalues --- 0.00157 0.00230 0.00682 0.01915 0.02620 Eigenvalues --- 0.05648 0.09918 0.15353 0.89752 1.05043 Eigenvalues --- 1.57124 1.63789 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 10 9 8 7 6 5 4 3 2 1 RFO step: Lambda=-6.11660944D-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: 1.07013 -0.07914 0.00901 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00008190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.42D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11764 0.00001 0.00000 0.00001 0.00002 2.11765 R2 2.24706 -0.00017 -0.00002 -0.00017 -0.00019 2.24687 R3 5.80756 0.00000 -0.00010 0.00002 -0.00009 5.80748 R4 5.80756 0.00000 -0.00010 0.00002 -0.00009 5.80748 R5 5.75208 -0.00001 0.00003 -0.00002 0.00001 5.75210 R6 2.11764 0.00001 0.00000 0.00001 0.00002 2.11765 R7 2.24706 -0.00017 -0.00002 -0.00017 -0.00019 2.24687 A1 1.79183 -0.00000 -0.00006 0.00001 -0.00004 1.79178 A2 1.79059 -0.00001 -0.00006 0.00000 -0.00006 1.79054 A3 1.79183 -0.00000 -0.00006 0.00001 -0.00004 1.79178 A4 1.79059 -0.00001 -0.00006 0.00000 -0.00006 1.79054 A5 3.14283 0.00001 0.00000 0.00001 0.00001 3.14284 A6 3.14283 0.00001 0.00000 0.00001 0.00001 3.14284 A7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000168 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-3.229365D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1206 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1891 -DE/DX = -0.0002 ! ! R3 R(1,6) 3.0732 -DE/DX = 0.0 ! ! R4 R(3,5) 3.0732 -DE/DX = 0.0 ! ! R5 R(3,6) 3.0439 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1206 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1891 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 102.6641 -DE/DX = 0.0 ! ! A2 A(1,3,5) 102.5934 -DE/DX = 0.0 ! ! A3 A(3,5,4) 102.6641 -DE/DX = 0.0 ! ! A4 A(1,6,5) 102.5934 -DE/DX = 0.0 ! ! A5 L(2,1,3,6,-1) 180.0707 -DE/DX = 0.0 ! ! A6 L(4,5,6,3,-1) 180.0707 -DE/DX = 0.0 ! ! A7 L(2,1,3,6,-2) 180.0 -DE/DX = 0.0 ! ! A8 L(4,5,6,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D2 D(1,2,6,3) 0.0 -DE/DX = 0.0 ! ! D3 D(1,3,5,4) 180.0 -DE/DX = 0.0 ! ! D4 D(1,3,5,6) 0.0 -DE/DX = 0.0 ! ! D5 D(5,3,6,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.048768 -0.122653 0.000000 2 7 0 1.035578 0.160100 0.000000 3 8 0 -1.199757 -0.421267 0.000000 4 7 0 -2.179484 -3.775468 0.000000 5 7 0 -1.095138 -3.492715 0.000000 6 8 0 0.055851 -3.194101 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.120605 0.000000 3 O 1.189095 2.309700 0.000000 4 N 4.228831 5.081862 3.494356 0.000000 5 N 3.528770 4.228831 3.073229 1.120605 0.000000 6 O 3.073229 3.494356 3.043872 2.309700 1.189095 6 6 O 0.000000 Stoichiometry N4O2 Framework group C2H[SGH(N4O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.580244 1.666245 0.000000 2 7 0 1.673587 1.911920 0.000000 3 8 0 -0.580244 1.406985 0.000000 4 7 0 -1.673587 -1.911920 0.000000 5 7 0 -0.580244 -1.666245 0.000000 6 8 0 0.580244 -1.406985 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1736112 1.7608486 1.4772875 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BG) (AU) (BU) Virtual (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (AG) (BG) (AU) (BU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.23348 -19.23348 -14.55091 -14.55091 -14.42098 Alpha occ. eigenvalues -- -14.42097 -1.25796 -1.25580 -1.10444 -1.10433 Alpha occ. eigenvalues -- -0.61823 -0.61744 -0.58213 -0.57656 -0.57388 Alpha occ. eigenvalues -- -0.56730 -0.48954 -0.48892 -0.35751 -0.35646 Alpha occ. eigenvalues -- -0.35645 -0.35564 Alpha virt. eigenvalues -- -0.03309 -0.03086 -0.02980 -0.02869 -0.00693 Alpha virt. eigenvalues -- 0.03011 0.07070 0.07707 0.08673 0.10360 Alpha virt. eigenvalues -- 0.10864 0.12334 0.13983 0.14797 0.15651 Alpha virt. eigenvalues -- 0.16213 0.16265 0.16634 0.20647 0.20800 Alpha virt. eigenvalues -- 0.22118 0.25480 0.25839 0.26395 0.29445 Alpha virt. eigenvalues -- 0.30263 0.31079 0.33028 0.34843 0.37353 Alpha virt. eigenvalues -- 0.57172 0.60672 0.67682 0.69591 0.71828 Alpha virt. eigenvalues -- 0.73353 0.76164 0.76542 0.77165 0.78673 Alpha virt. eigenvalues -- 0.78908 0.79431 0.80205 0.81180 0.82911 Alpha virt. eigenvalues -- 0.83398 0.88596 0.90793 1.01668 1.03180 Alpha virt. eigenvalues -- 1.03804 1.04104 1.05885 1.06496 1.06876 Alpha virt. eigenvalues -- 1.07829 1.08126 1.08396 1.09474 1.11762 Alpha virt. eigenvalues -- 1.12562 1.13328 1.17862 1.18663 1.22033 Alpha virt. eigenvalues -- 1.23395 1.54766 1.57414 1.58426 1.58799 Alpha virt. eigenvalues -- 1.65105 1.66830 1.68298 1.68951 1.70528 Alpha virt. eigenvalues -- 1.77901 1.95366 1.96143 2.31235 2.31693 Alpha virt. eigenvalues -- 2.32989 2.33474 2.56056 2.58250 2.68972 Alpha virt. eigenvalues -- 2.70728 3.64716 3.66553 3.66723 3.74154 Alpha virt. eigenvalues -- 3.95763 3.95947 3.95959 3.97002 4.32738 Alpha virt. eigenvalues -- 4.35627 4.43113 4.43600 4.51070 4.53040 Alpha virt. eigenvalues -- 4.53764 4.54130 4.54223 4.55215 4.57855 Alpha virt. eigenvalues -- 4.60374 4.68814 4.70441 4.72253 4.72278 Alpha virt. eigenvalues -- 4.73250 4.73796 5.00967 5.02197 5.05958 Alpha virt. eigenvalues -- 5.06194 5.17172 5.17325 5.18526 5.18766 Alpha virt. eigenvalues -- 5.90900 5.93815 6.11924 6.12063 6.65632 Alpha virt. eigenvalues -- 6.65666 6.67170 6.68054 6.92403 6.92722 Alpha virt. eigenvalues -- 6.93368 6.93444 7.22764 7.23263 35.23388 Alpha virt. eigenvalues -- 35.24512 36.03995 36.06367 49.96529 49.98095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.706612 0.659671 0.306277 -0.007835 0.030762 -0.014489 2 N 0.659671 6.558467 -0.112834 0.001848 -0.007835 0.005307 3 O 0.306277 -0.112834 8.029392 0.005307 -0.014489 0.000724 4 N -0.007835 0.001848 0.005307 6.558467 0.659671 -0.112834 5 N 0.030762 -0.007835 -0.014489 0.659671 5.706612 0.306277 6 O -0.014489 0.005307 0.000724 -0.112834 0.306277 8.029392 Mulliken charges: 1 1 N 0.319003 2 N -0.104625 3 O -0.214377 4 N -0.104625 5 N 0.319003 6 O -0.214377 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.319003 2 N -0.104625 3 O -0.214377 4 N -0.104625 5 N 0.319003 6 O -0.214377 Electronic spatial extent (au): = 684.5467 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6339 YY= -30.8688 ZZ= -30.7343 XY= -0.9316 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5549 YY= 2.2102 ZZ= 2.3448 XY= -0.9316 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -282.7220 YYYY= -549.8776 ZZZZ= -25.2709 XXXY= -134.2455 XXXZ= 0.0000 YYYX= -120.4128 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -162.1359 XXZZ= -47.6996 YYZZ= -95.0057 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -35.5254 N-N= 1.938620707122D+02 E-N=-1.254863083483D+03 KE= 3.683053077420D+02 Symmetry AG KE= 1.757412703400D+02 Symmetry BG KE= 8.289892920984D+00 Symmetry AU KE= 8.236775268309D+00 Symmetry BU KE= 1.760373692127D+02 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\N4O2\ESSELMAN\24-Jul-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ EmpiricalDispersion=GD3BJ\\O2N4 nitrous oxide dimers\\0,1\N,-0.0487677899,-0.1226525554,0.\N,1.0355784 405,0.1601000172,0.\O,-1.1997570209,-0.4212674544,0.\N,-2.1794844405,- 3.7754680172,0.\N,-1.0951382101,-3.4927154446,0.\O,0.0558510209,-3.194 1005456,0.\\Version=ES64L-G16RevC.01\State=1-AG\HF=-369.454771\RMSD=1. 310e-09\RMSF=8.260e-05\Dipole=0.,0.,0.\Quadrupole=-3.3335327,1.5902676 ,1.7432651,-0.8621047,0.,0.\PG=C02H [SGH(N4O2)]\\@ The archive entry for this job was punched. ASKING FOR EFFICIENCY AND ADAPTABILITY IN THE SAME PROGRAM IS LIKE ASKING FOR A BEAUTIFUL AND MODEST WIFE ... WE'LL PROBABLY HAVE TO SETTLE FOR ONE OR THE OTHER. -- THE PSYCHOLOGY OF COMPUTER PROGRAMMING GERALD M. WEINBERG Job cpu time: 0 days 0 hours 6 minutes 14.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 27.5 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 15:09:27 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-1704971/395297/Gau-3388727.chk" ------------------------- O2N4 nitrous oxide dimers ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,-0.0487677899,-0.1226525554,0. N,0,1.0355784405,0.1601000172,0. O,0,-1.1997570209,-0.4212674544,0. N,0,-2.1794844405,-3.7754680172,0. N,0,-1.0951382101,-3.4927154446,0. O,0,0.0558510209,-3.1941005456,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1206 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1891 calculate D2E/DX2 analytically ! ! R3 R(1,6) 3.0732 calculate D2E/DX2 analytically ! ! R4 R(3,5) 3.0732 calculate D2E/DX2 analytically ! ! R5 R(3,6) 3.0439 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.1206 calculate D2E/DX2 analytically ! ! R7 R(5,6) 1.1891 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 102.6641 calculate D2E/DX2 analytically ! ! A2 A(1,3,5) 102.5934 calculate D2E/DX2 analytically ! ! A3 A(3,5,4) 102.6641 calculate D2E/DX2 analytically ! ! A4 A(1,6,5) 102.5934 calculate D2E/DX2 analytically ! ! A5 L(2,1,3,6,-1) 180.0707 calculate D2E/DX2 analytically ! ! A6 L(4,5,6,3,-1) 180.0707 calculate D2E/DX2 analytically ! ! A7 L(2,1,3,6,-2) 180.0 calculate D2E/DX2 analytically ! ! A8 L(4,5,6,3,-2) 180.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D2 D(1,2,6,3) 0.0 calculate D2E/DX2 analytically ! ! D3 D(1,3,5,4) 180.0 calculate D2E/DX2 analytically ! ! D4 D(1,3,5,6) 0.0 calculate D2E/DX2 analytically ! ! D5 D(5,3,6,4) 0.0 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 -0.048768 -0.122653 0.000000 2 7 0 1.035578 0.160100 0.000000 3 8 0 -1.199757 -0.421267 0.000000 4 7 0 -2.179484 -3.775468 0.000000 5 7 0 -1.095138 -3.492715 0.000000 6 8 0 0.055851 -3.194101 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.120605 0.000000 3 O 1.189095 2.309700 0.000000 4 N 4.228831 5.081862 3.494356 0.000000 5 N 3.528770 4.228831 3.073229 1.120605 0.000000 6 O 3.073229 3.494356 3.043872 2.309700 1.189095 6 6 O 0.000000 Stoichiometry N4O2 Framework group C2H[SGH(N4O2)] Deg. of freedom 5 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.580244 1.666245 0.000000 2 7 0 1.673587 1.911920 0.000000 3 8 0 -0.580244 1.406985 0.000000 4 7 0 -1.673587 -1.911920 0.000000 5 7 0 -0.580244 -1.666245 0.000000 6 8 0 0.580244 -1.406985 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.1736112 1.7608486 1.4772875 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 63 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 63 symmetry adapted cartesian basis functions of BU symmetry. There are 57 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 57 symmetry adapted basis functions of BU symmetry. 162 basis functions, 252 primitive gaussians, 174 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 193.8676217576 Hartrees. NAtoms= 6 NActive= 6 NUniq= 3 SFac= 4.00D+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 = 193.8620707122 Hartrees. One-electron integrals computed using PRISM. NBasis= 162 RedAO= T EigKep= 3.26D-05 NBF= 57 24 24 57 NBsUse= 162 1.00D-06 EigRej= -1.00D+00 NBFU= 57 24 24 57 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395297/Gau-3388727.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BG) (AU) (BU) Virtual (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (AG) (BG) (AU) (BU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=109633965. 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) = -369.454771046 A.U. after 1 cycles NFock= 1 Conv=0.42D-09 -V/T= 2.0031 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 162 NBasis= 162 NAE= 22 NBE= 22 NFC= 0 NFV= 0 NROrb= 162 NOA= 22 NOB= 22 NVA= 140 NVB= 140 **** Warning!!: The largest alpha MO coefficient is 0.58335093D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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 symmetry-blocked form, NReq=109637008. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 2.57D-14 8.33D-09 XBig12= 9.63D+01 4.76D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 2.57D-14 8.33D-09 XBig12= 8.79D+01 2.38D+00. 12 vectors produced by pass 2 Test12= 2.57D-14 8.33D-09 XBig12= 1.71D+00 2.55D-01. 12 vectors produced by pass 3 Test12= 2.57D-14 8.33D-09 XBig12= 3.35D-02 2.73D-02. 12 vectors produced by pass 4 Test12= 2.57D-14 8.33D-09 XBig12= 4.27D-04 2.89D-03. 11 vectors produced by pass 5 Test12= 2.57D-14 8.33D-09 XBig12= 2.02D-06 2.74D-04. 9 vectors produced by pass 6 Test12= 2.57D-14 8.33D-09 XBig12= 1.75D-08 1.74D-05. 5 vectors produced by pass 7 Test12= 2.57D-14 8.33D-09 XBig12= 1.14D-10 1.69D-06. 1 vectors produced by pass 8 Test12= 2.57D-14 8.33D-09 XBig12= 2.68D-13 8.70D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 86 with 12 vectors. Isotropic polarizability for W= 0.000000 35.76 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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (BG) (AU) (BU) Virtual (BU) (AU) (BG) (AG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (BU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AG) (AG) (BG) (AU) (BU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AG) (BU) (BU) (BG) (AU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -19.23348 -19.23348 -14.55091 -14.55091 -14.42098 Alpha occ. eigenvalues -- -14.42097 -1.25796 -1.25580 -1.10444 -1.10433 Alpha occ. eigenvalues -- -0.61823 -0.61744 -0.58213 -0.57656 -0.57388 Alpha occ. eigenvalues -- -0.56730 -0.48954 -0.48892 -0.35751 -0.35646 Alpha occ. eigenvalues -- -0.35645 -0.35564 Alpha virt. eigenvalues -- -0.03309 -0.03086 -0.02980 -0.02869 -0.00693 Alpha virt. eigenvalues -- 0.03011 0.07070 0.07707 0.08673 0.10360 Alpha virt. eigenvalues -- 0.10864 0.12334 0.13983 0.14797 0.15651 Alpha virt. eigenvalues -- 0.16213 0.16265 0.16634 0.20647 0.20800 Alpha virt. eigenvalues -- 0.22118 0.25480 0.25839 0.26395 0.29445 Alpha virt. eigenvalues -- 0.30263 0.31079 0.33028 0.34843 0.37353 Alpha virt. eigenvalues -- 0.57172 0.60673 0.67682 0.69591 0.71828 Alpha virt. eigenvalues -- 0.73353 0.76164 0.76542 0.77165 0.78673 Alpha virt. eigenvalues -- 0.78908 0.79431 0.80205 0.81180 0.82911 Alpha virt. eigenvalues -- 0.83398 0.88596 0.90793 1.01668 1.03180 Alpha virt. eigenvalues -- 1.03804 1.04104 1.05885 1.06496 1.06876 Alpha virt. eigenvalues -- 1.07829 1.08126 1.08396 1.09474 1.11762 Alpha virt. eigenvalues -- 1.12562 1.13328 1.17862 1.18663 1.22033 Alpha virt. eigenvalues -- 1.23395 1.54766 1.57414 1.58426 1.58799 Alpha virt. eigenvalues -- 1.65105 1.66830 1.68298 1.68951 1.70528 Alpha virt. eigenvalues -- 1.77901 1.95366 1.96143 2.31235 2.31693 Alpha virt. eigenvalues -- 2.32989 2.33474 2.56056 2.58250 2.68972 Alpha virt. eigenvalues -- 2.70728 3.64716 3.66553 3.66723 3.74154 Alpha virt. eigenvalues -- 3.95763 3.95947 3.95959 3.97002 4.32738 Alpha virt. eigenvalues -- 4.35627 4.43113 4.43600 4.51070 4.53040 Alpha virt. eigenvalues -- 4.53764 4.54130 4.54223 4.55215 4.57855 Alpha virt. eigenvalues -- 4.60374 4.68814 4.70441 4.72253 4.72278 Alpha virt. eigenvalues -- 4.73250 4.73796 5.00967 5.02197 5.05958 Alpha virt. eigenvalues -- 5.06194 5.17172 5.17325 5.18526 5.18766 Alpha virt. eigenvalues -- 5.90900 5.93815 6.11924 6.12063 6.65632 Alpha virt. eigenvalues -- 6.65666 6.67170 6.68054 6.92403 6.92722 Alpha virt. eigenvalues -- 6.93368 6.93444 7.22764 7.23263 35.23388 Alpha virt. eigenvalues -- 35.24512 36.03995 36.06367 49.96529 49.98095 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 5.706612 0.659671 0.306277 -0.007835 0.030762 -0.014489 2 N 0.659671 6.558468 -0.112834 0.001848 -0.007835 0.005307 3 O 0.306277 -0.112834 8.029392 0.005307 -0.014489 0.000724 4 N -0.007835 0.001848 0.005307 6.558468 0.659671 -0.112834 5 N 0.030762 -0.007835 -0.014489 0.659671 5.706612 0.306277 6 O -0.014489 0.005307 0.000724 -0.112834 0.306277 8.029392 Mulliken charges: 1 1 N 0.319003 2 N -0.104625 3 O -0.214377 4 N -0.104625 5 N 0.319003 6 O -0.214377 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.319003 2 N -0.104625 3 O -0.214377 4 N -0.104625 5 N 0.319003 6 O -0.214377 APT charges: 1 1 N 0.827693 2 N -0.288608 3 O -0.539085 4 N -0.288608 5 N 0.827693 6 O -0.539085 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.827693 2 N -0.288608 3 O -0.539085 4 N -0.288608 5 N 0.827693 6 O -0.539085 Electronic spatial extent (au): = 684.5467 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.6339 YY= -30.8688 ZZ= -30.7343 XY= -0.9316 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5549 YY= 2.2102 ZZ= 2.3448 XY= -0.9316 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -282.7220 YYYY= -549.8777 ZZZZ= -25.2709 XXXY= -134.2456 XXXZ= 0.0000 YYYX= -120.4128 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -162.1359 XXZZ= -47.6996 YYZZ= -95.0057 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -35.5254 N-N= 1.938620707122D+02 E-N=-1.254863081381D+03 KE= 3.683053068249D+02 Symmetry AG KE= 1.757412700134D+02 Symmetry BG KE= 8.289892787382D+00 Symmetry AU KE= 8.236775132452D+00 Symmetry BU KE= 1.760373688917D+02 Exact polarizability: 58.910 10.095 26.473 -0.000 -0.000 21.905 Approx polarizability: 138.791 24.632 35.599 -0.000 -0.000 29.894 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.6012 -0.0004 0.0011 0.0012 0.8263 7.9541 Low frequencies --- 27.9767 41.5617 55.8543 Diagonal vibrational polarizability: 5.4441905 5.8934529 1.7373913 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 AU BU AG Frequencies -- 27.9767 41.5617 55.8538 Red. masses -- 14.9219 14.9202 14.3089 Frc consts -- 0.0069 0.0152 0.0263 IR Inten -- 0.0314 0.2900 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 -0.00 0.03 -0.01 0.03 -0.00 0.18 0.34 -0.00 2 7 0.00 0.00 0.52 -0.11 0.51 0.00 0.14 0.51 -0.00 3 8 0.00 0.00 -0.48 0.10 -0.47 0.00 0.22 0.17 0.00 4 7 -0.00 -0.00 0.52 -0.11 0.51 -0.00 -0.14 -0.51 -0.00 5 7 -0.00 0.00 0.03 -0.01 0.03 0.00 -0.18 -0.34 -0.00 6 8 -0.00 -0.00 -0.48 0.10 -0.47 -0.00 -0.22 -0.17 0.00 4 5 6 AG BU BG Frequencies -- 106.7943 607.2742 608.3281 Red. masses -- 15.6180 14.2568 14.2513 Frc consts -- 0.1049 3.0977 3.1073 IR Inten -- 0.0000 13.4688 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 -0.12 0.20 0.00 -0.13 0.57 0.00 0.00 -0.00 0.59 2 7 -0.03 -0.20 0.00 0.07 -0.29 -0.00 -0.00 0.00 -0.30 3 8 -0.21 0.60 -0.00 0.05 -0.25 -0.00 -0.00 0.00 -0.25 4 7 0.03 0.20 0.00 0.07 -0.29 0.00 -0.00 0.00 0.30 5 7 0.12 -0.20 0.00 -0.13 0.57 -0.00 0.00 -0.00 -0.59 6 8 0.21 -0.60 -0.00 0.05 -0.25 0.00 -0.00 0.00 0.25 7 8 9 AG AU BU Frequencies -- 608.4957 610.1246 1308.6632 Red. masses -- 14.2630 14.2552 15.1211 Frc consts -- 3.1115 3.1265 15.2577 IR Inten -- 0.0000 9.1131 148.4716 Atom AN X Y Z X Y Z X Y Z 1 7 -0.13 0.57 0.00 0.00 -0.00 0.59 -0.16 -0.04 0.00 2 7 0.07 -0.29 -0.00 -0.00 0.00 -0.30 -0.43 -0.10 -0.00 3 8 0.06 -0.25 -0.00 -0.00 0.00 -0.25 0.52 0.12 -0.00 4 7 -0.07 0.29 -0.00 0.00 -0.00 -0.30 -0.43 -0.10 0.00 5 7 0.13 -0.57 0.00 -0.00 0.00 0.59 -0.16 -0.04 -0.00 6 8 -0.06 0.25 -0.00 0.00 -0.00 -0.25 0.52 0.12 0.00 10 11 12 AG AG BU Frequencies -- 1311.4013 2319.9714 2325.5182 Red. masses -- 15.1181 14.0781 14.0780 Frc consts -- 15.3186 44.6437 44.8572 IR Inten -- 0.0000 0.0000 704.2113 Atom AN X Y Z X Y Z X Y Z 1 7 -0.16 -0.04 0.00 0.55 0.13 0.00 0.55 0.12 -0.00 2 7 -0.43 -0.10 -0.00 -0.40 -0.09 -0.00 -0.40 -0.09 0.00 3 8 0.52 0.12 -0.00 -0.13 -0.03 -0.00 -0.13 -0.03 0.00 4 7 0.43 0.10 -0.00 0.40 0.09 -0.00 -0.40 -0.09 -0.00 5 7 0.16 0.04 0.00 -0.55 -0.13 0.00 0.55 0.12 0.00 6 8 -0.52 -0.12 -0.00 0.13 0.03 -0.00 -0.13 -0.03 -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 7 and mass 14.00307 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 8 and mass 15.99491 Molecular mass: 88.00213 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 196.731817 1024.926938 1221.658755 X 0.433344 0.901228 0.000000 Y 0.901228 -0.433344 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.44026 0.08451 0.07090 Rotational constants (GHZ): 9.17361 1.76085 1.47729 Zero-point vibrational energy 59406.3 (Joules/Mol) 14.19845 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 40.25 59.80 80.36 153.65 873.73 (Kelvin) 875.25 875.49 877.83 1882.87 1886.81 3337.92 3345.90 Zero-point correction= 0.022627 (Hartree/Particle) Thermal correction to Energy= 0.029381 Thermal correction to Enthalpy= 0.030325 Thermal correction to Gibbs Free Energy= -0.010456 Sum of electronic and zero-point Energies= -369.432144 Sum of electronic and thermal Energies= -369.425390 Sum of electronic and thermal Enthalpies= -369.424446 Sum of electronic and thermal Free Energies= -369.465227 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.437 18.193 85.831 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.337 Rotational 0.889 2.981 25.624 Vibrational 16.659 12.232 20.870 Vibration 1 0.593 1.984 5.968 Vibration 2 0.594 1.981 5.183 Vibration 3 0.596 1.975 4.599 Vibration 4 0.606 1.944 3.326 Vibration 5 0.966 1.016 0.437 Vibration 6 0.967 1.014 0.436 Vibration 7 0.967 1.014 0.435 Vibration 8 0.969 1.010 0.433 Q Log10(Q) Ln(Q) Total Bot 0.644601D+05 4.809291 11.073801 Total V=0 0.164752D+16 15.216830 35.038047 Vib (Bot) 0.223626D-07 -7.650477 -17.615875 Vib (Bot) 1 0.740143D+01 0.869315 2.001673 Vib (Bot) 2 0.497760D+01 0.697020 1.604948 Vib (Bot) 3 0.369892D+01 0.568075 1.308041 Vib (Bot) 4 0.191910D+01 0.283098 0.651857 Vib (Bot) 5 0.244043D+00 -0.612533 -1.410409 Vib (Bot) 6 0.243354D+00 -0.613762 -1.413238 Vib (Bot) 7 0.243245D+00 -0.613957 -1.413688 Vib (Bot) 8 0.242184D+00 -0.615854 -1.418057 Vib (V=0) 0.571561D+03 2.757062 6.348371 Vib (V=0) 1 0.791829D+01 0.898632 2.069176 Vib (V=0) 2 0.550265D+01 0.740572 1.705230 Vib (V=0) 3 0.423256D+01 0.626603 1.442807 Vib (V=0) 4 0.248317D+01 0.395006 0.909534 Vib (V=0) 5 0.105638D+01 0.023820 0.054847 Vib (V=0) 6 0.105608D+01 0.023695 0.054561 Vib (V=0) 7 0.105603D+01 0.023676 0.054515 Vib (V=0) 8 0.105557D+01 0.023485 0.054077 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324484D+08 7.511194 17.295162 Rotational 0.888330D+05 4.948574 11.394513 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000172565 -0.000048770 -0.000000000 2 7 0.000009386 0.000003346 -0.000000000 3 8 0.000165273 0.000043090 -0.000000000 4 7 -0.000009386 -0.000003346 -0.000000000 5 7 0.000172565 0.000048770 -0.000000000 6 8 -0.000165273 -0.000043090 -0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172565 RMS 0.000082616 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000169531 RMS 0.000053826 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 1.25753 R2 0.08116 0.70762 R3 0.00130 0.02206 0.00730 R4 -0.00543 -0.03872 -0.00304 0.00730 R5 0.00276 0.01814 -0.00300 -0.00300 0.00802 R6 -0.00289 0.00413 -0.00543 0.00130 0.00276 R7 0.00413 0.04506 -0.03872 0.02206 0.01814 A1 0.00264 0.02509 -0.00726 0.00067 0.00720 A2 -0.00778 -0.05905 -0.00422 0.00743 -0.00348 A3 -0.00118 -0.00915 0.00067 -0.00726 0.00720 A4 0.01013 0.09367 0.00743 -0.00422 -0.00348 A5 -0.00290 -0.03042 -0.01337 0.00356 0.01067 A6 0.00202 0.01174 0.00356 -0.01337 0.01067 A7 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 A8 -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 D4 0.00000 0.00000 -0.00000 -0.00000 0.00000 D5 -0.00000 0.00000 -0.00000 -0.00000 0.00000 R6 R7 A1 A2 A3 R6 1.25753 R7 0.08116 0.70762 A1 -0.00118 -0.00915 0.03296 A2 0.01013 0.09367 -0.01070 0.02176 A3 0.00264 0.02509 -0.00326 0.00267 0.03296 A4 -0.00778 -0.05905 0.00267 -0.01461 -0.01070 A5 0.00202 0.01174 0.03731 -0.00596 0.00042 A6 -0.00290 -0.03042 0.00042 -0.00922 0.03731 A7 -0.00000 0.00000 0.00000 -0.00000 0.00000 A8 -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 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 A4 A5 A6 A7 A8 A4 0.02176 A5 -0.00922 0.05005 A6 -0.00596 0.00285 0.05005 A7 -0.00000 0.00000 0.00000 0.04092 A8 -0.00000 0.00000 0.00000 0.01441 0.04574 D1 -0.00000 0.00000 0.00000 0.02235 -0.00577 D2 -0.00000 0.00000 0.00000 0.02395 0.00844 D3 -0.00000 0.00000 0.00000 -0.00416 0.02555 D4 -0.00000 0.00000 0.00000 -0.01857 -0.02019 D5 -0.00000 0.00000 0.00000 0.00692 0.02197 D1 D2 D3 D4 D5 D1 0.01699 D2 0.01308 0.01402 D3 -0.01113 -0.00243 0.01858 D4 -0.00536 -0.01087 -0.00697 0.01321 D5 -0.00277 0.00405 0.01227 -0.00970 0.01055 ITU= 0 Eigenvalues --- 0.00062 0.00132 0.00150 0.00612 0.06580 Eigenvalues --- 0.08356 0.09076 0.09360 0.69656 0.74207 Eigenvalues --- 1.26889 1.27166 Angle between quadratic step and forces= 66.56 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011004 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.61D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11764 0.00001 0.00000 0.00002 0.00002 2.11766 R2 2.24706 -0.00017 0.00000 -0.00023 -0.00023 2.24684 R3 5.80756 0.00000 0.00000 -0.00031 -0.00031 5.80725 R4 5.80756 0.00000 0.00000 -0.00031 -0.00031 5.80725 R5 5.75208 -0.00001 0.00000 -0.00057 -0.00057 5.75151 R6 2.11764 0.00001 0.00000 0.00002 0.00002 2.11766 R7 2.24706 -0.00017 0.00000 -0.00023 -0.00023 2.24684 A1 1.79183 -0.00000 0.00000 0.00013 0.00013 1.79195 A2 1.79059 -0.00001 0.00000 0.00011 0.00011 1.79070 A3 1.79183 -0.00000 0.00000 0.00013 0.00013 1.79195 A4 1.79059 -0.00001 0.00000 0.00011 0.00011 1.79070 A5 3.14283 0.00001 0.00000 0.00002 0.00002 3.14284 A6 3.14283 0.00001 0.00000 0.00002 0.00002 3.14284 A7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 A8 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.000243 0.001800 YES RMS Displacement 0.000110 0.001200 YES Predicted change in Energy=-3.955303D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1206 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1891 -DE/DX = -0.0002 ! ! R3 R(1,6) 3.0732 -DE/DX = 0.0 ! ! R4 R(3,5) 3.0732 -DE/DX = 0.0 ! ! R5 R(3,6) 3.0439 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1206 -DE/DX = 0.0 ! ! R7 R(5,6) 1.1891 -DE/DX = -0.0002 ! ! A1 A(2,1,6) 102.6641 -DE/DX = 0.0 ! ! A2 A(1,3,5) 102.5934 -DE/DX = 0.0 ! ! A3 A(3,5,4) 102.6641 -DE/DX = 0.0 ! ! A4 A(1,6,5) 102.5934 -DE/DX = 0.0 ! ! A5 L(2,1,3,6,-1) 180.0707 -DE/DX = 0.0 ! ! A6 L(4,5,6,3,-1) 180.0707 -DE/DX = 0.0 ! ! A7 L(2,1,3,6,-2) 180.0 -DE/DX = 0.0 ! ! A8 L(4,5,6,3,-2) 180.0 -DE/DX = 0.0 ! ! D1 D(2,1,6,5) 180.0 -DE/DX = 0.0 ! ! D2 D(1,2,6,3) 0.0 -DE/DX = 0.0 ! ! D3 D(1,3,5,4) 180.0 -DE/DX = 0.0 ! ! D4 D(1,3,5,6) 0.0 -DE/DX = 0.0 ! ! D5 D(5,3,6,4) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 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 0.357628D+02 0.529950D+01 0.589649D+01 aniso 0.390762D+02 0.579049D+01 0.644279D+01 xx 0.581860D+02 0.862227D+01 0.959357D+01 yx 0.111750D+02 0.165597D+01 0.184251D+01 yy 0.271974D+02 0.403024D+01 0.448425D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.219051D+02 0.324599D+01 0.361166D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\N4O2\ESSELMAN\24-Jul-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\O2N4 nitrous oxide dimers\\0,1\N,-0.0487677899,-0.122652555 4,0.\N,1.0355784405,0.1601000172,0.\O,-1.1997570209,-0.4212674544,0.\N ,-2.1794844405,-3.7754680172,0.\N,-1.0951382101,-3.4927154446,0.\O,0.0 558510209,-3.1941005456,0.\\Version=ES64L-G16RevC.01\State=1-AG\HF=-36 9.454771\RMSD=4.187e-10\RMSF=8.262e-05\ZeroPoint=0.0226267\Thermal=0.0 293811\ETot=-369.4253899\HTot=-369.4244457\GTot=-369.4652268\Dipole=0. ,0.,0.\DipoleDeriv=1.8732929,0.5090959,0.,0.4705117,0.3981929,0.,0.,0. ,0.2115931,-0.6242353,-0.1651797,0.,-0.1566658,-0.1443249,0.,0.,0.,-0. 0972637,-1.2490575,-0.3439162,0.,-0.3138459,-0.253868,0.,0.,0.,-0.1143 294,-0.6242353,-0.1651797,0.,-0.1566658,-0.1443249,0.,0.,0.,-0.0972637 ,1.8732929,0.5090959,0.,0.4705117,0.3981929,0.,0.,0.,0.2115931,-1.2490 575,-0.3439162,0.,-0.3138459,-0.253868,0.,0.,0.,-0.1143294\Polar=58.18 59817,11.1750169,27.1974166,0.,0.,21.9050538\Quadrupole=-3.3335331,1.5 902671,1.743266,-0.8621064,0.,0.\PG=C02H [SGH(N4O2)]\NImag=0\\1.739091 16,0.42117944,0.24401762,0.,0.,0.13374545,-1.10329764,-0.27141535,0.,1 .17976387,-0.26955916,-0.13828391,0.,0.29834615,0.11290748,0.,0.,-0.06 860441,0.,0.,0.03531091,-0.63343771,-0.14847838,0.,-0.07689104,-0.0285 0800,0.,0.70985802,-0.14992675,-0.10386080,0.,-0.02849220,0.02504635,0 .,0.17623201,0.08151646,0.,0.,-0.06510877,0.,0.,0.03327736,0.,0.,0.031 81586,-0.00456102,0.00059811,0.,0.00289651,0.00038232,0.,0.00208932,0. 00058097,0.,1.17976387,-0.00087119,0.00009435,0.,0.00038232,-0.0000997 5,0.,0.00020988,0.00033548,0.,0.29834615,0.11290748,0.,0.,-0.00000305, 0.,0.,-0.00000031,0.,0.,0.00001951,0.,0.,0.03531091,0.00406140,-0.0033 1020,0.,-0.00456102,-0.00087119,0.,-0.00185618,0.00248786,0.,-1.103297 64,-0.26955916,0.,1.73909116,-0.00331020,-0.00265869,0.,0.00059811,0.0 0009435,0.,0.00142638,0.00069142,0.,-0.27141535,-0.13828391,0.,0.42117 944,0.24401762,0.,0.,0.00039917,0.,0.,-0.00000305,0.,0.,-0.00042839,0. ,0.,-0.06860441,0.,0.,0.13374545,-0.00185618,0.00142638,0.,0.00208932, 0.00020988,0.,0.00023759,-0.00088190,0.,-0.07689104,-0.02850800,0.,-0. 63343771,-0.14847838,0.,0.70985802,0.00248786,0.00069142,0.,0.00058097 ,0.00033548,0.,-0.00088190,-0.00372892,0.,-0.02849220,0.02504635,0.,-0 .14992675,-0.10386080,0.,0.17623201,0.08151646,0.,0.,-0.00042839,0.,0. ,0.00001951,0.,0.,0.00042443,0.,0.,0.03327736,0.,0.,-0.06510877,0.,0., 0.03181586\\0.00017257,0.00004877,0.,-0.00000939,-0.00000335,0.,-0.000 16527,-0.00004309,0.,0.00000939,0.00000335,0.,-0.00017257,-0.00004877, 0.,0.00016527,0.00004309,0.\\\@ The archive entry for this job was punched. WE STILL HAVE JUDGEMENT HERE, THAT WE TEACH BUT BLOODY INSTRUCTIONS, WHICH, BEING TAUGHT, RETURN TO PLAGUE THE INVENTOR. MACBETH ACT I, SCENE VII Job cpu time: 0 days 0 hours 2 minutes 28.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.9 seconds. File lengths (MBytes): RWF= 19 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri Jul 24 15:09:37 2026.