Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395625/Gau-53559.inp" -scrdir="/scratch/webmo-1704971/395625/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 53560. 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 13-Aug-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 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=-5/1,2,3; 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=-5/1,2,3; 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; ----------------------------------------- H4N2 hydrazine conformer lone pairs at 60 ----------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.46275 B2 1.01856 B3 1.01856 B4 1.01856 B5 1.01856 A1 103.60842 A2 103.60842 A3 103.60842 A4 103.60842 D1 109.40165 D2 180. D3 -70.59835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4627 estimate D2E/DX2 ! ! R2 R(1,5) 1.0186 estimate D2E/DX2 ! ! R3 R(1,6) 1.0186 estimate D2E/DX2 ! ! R4 R(2,3) 1.0186 estimate D2E/DX2 ! ! R5 R(2,4) 1.0186 estimate D2E/DX2 ! ! A1 A(2,1,5) 103.6084 estimate D2E/DX2 ! ! A2 A(2,1,6) 103.6084 estimate D2E/DX2 ! ! A3 A(5,1,6) 104.9775 estimate D2E/DX2 ! ! A4 A(1,2,3) 103.6084 estimate D2E/DX2 ! ! A5 A(1,2,4) 103.6084 estimate D2E/DX2 ! ! A6 A(3,2,4) 104.9775 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -70.5984 estimate D2E/DX2 ! ! D3 D(6,1,2,3) -70.5984 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 38.8033 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= 25 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 0.000000 0.000000 1.462746 3 1 0 0.989966 0.000000 1.702398 4 1 0 -0.328855 0.933749 1.702398 5 1 0 -0.989966 0.000000 -0.239652 6 1 0 0.328855 0.933749 -0.239652 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.462746 0.000000 3 H 1.969313 1.018561 0.000000 4 H 1.969313 1.018561 1.615914 0.000000 5 H 1.018561 1.969313 2.773390 2.254000 0.000000 6 H 1.018561 1.969313 2.254000 2.050400 1.615914 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.731373 -0.103750 2 7 0 -0.000000 -0.731373 -0.103750 3 1 0 0.989966 -0.971025 -0.103750 4 1 0 -0.328855 -0.971025 0.829999 5 1 0 -0.989966 0.971025 -0.103750 6 1 0 0.328855 0.971025 0.829999 --------------------------------------------------------------------- Rotational constants (GHZ): 135.1312224 24.6179064 24.0942028 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 41 symmetry adapted cartesian basis functions of A symmetry. There are 41 symmetry adapted cartesian basis functions of B symmetry. There are 39 symmetry adapted basis functions of A symmetry. There are 39 symmetry adapted basis functions of B symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3709899865 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. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 3.58D-04 NBF= 39 39 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 39 39 ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=19249695. 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) = -111.906636377 A.U. after 11 cycles NFock= 11 Conv=0.16D-08 -V/T= 2.0035 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32782 -14.32771 -0.96039 -0.75590 -0.50798 Alpha occ. eigenvalues -- -0.49510 -0.44283 -0.28632 -0.25880 Alpha virt. eigenvalues -- 0.00293 0.03383 0.07077 0.09067 0.11800 Alpha virt. eigenvalues -- 0.12721 0.13419 0.13689 0.17066 0.19318 Alpha virt. eigenvalues -- 0.21015 0.24160 0.24379 0.48375 0.50308 Alpha virt. eigenvalues -- 0.57526 0.59528 0.69019 0.69319 0.71746 Alpha virt. eigenvalues -- 0.73243 0.74538 0.78721 0.85760 0.87050 Alpha virt. eigenvalues -- 0.92394 0.97292 1.15541 1.27727 1.35813 Alpha virt. eigenvalues -- 1.39039 1.40776 1.50096 1.59306 1.62680 Alpha virt. eigenvalues -- 1.64523 1.80830 1.88226 1.95984 1.99359 Alpha virt. eigenvalues -- 2.07547 2.16335 2.29881 2.43876 2.44753 Alpha virt. eigenvalues -- 2.52829 2.53586 2.59107 2.72486 2.78231 Alpha virt. eigenvalues -- 2.89697 3.69338 4.10737 4.12931 4.55305 Alpha virt. eigenvalues -- 4.64805 4.77447 4.88643 4.91130 4.93026 Alpha virt. eigenvalues -- 4.99524 5.08348 5.10752 5.18390 5.20129 Alpha virt. eigenvalues -- 5.23314 5.26417 35.51314 35.59106 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.912597 -0.149600 -0.037777 -0.122019 0.382757 0.460461 2 N -0.149600 6.912597 0.382757 0.460461 -0.037777 -0.122019 3 H -0.037777 0.382757 0.475391 -0.063401 0.006838 -0.001582 4 H -0.122019 0.460461 -0.063401 0.522895 -0.001582 -0.005001 5 H 0.382757 -0.037777 0.006838 -0.001582 0.475391 -0.063401 6 H 0.460461 -0.122019 -0.001582 -0.005001 -0.063401 0.522895 Mulliken charges: 1 1 N -0.446420 2 N -0.446420 3 H 0.237773 4 H 0.208647 5 H 0.237773 6 H 0.208647 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 83.6858 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 2.6513 Tot= 2.6513 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.9347 YY= -14.6998 ZZ= -13.9419 XY= -2.5084 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5907 YY= -1.1744 ZZ= -0.4164 XY= -2.5084 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 3.6401 XYY= 0.0000 XXY= -0.0000 XXZ= 0.5568 XZZ= 0.0000 YZZ= -0.0000 YYZ= 4.0529 XYZ= 1.9186 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.6646 YYYY= -69.3916 ZZZZ= -21.1600 XXXY= -1.6103 XXXZ= -0.0000 YYYX= -1.9074 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -13.3412 XXZZ= -7.2404 YYZZ= -15.6194 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.8504 N-N= 4.137098998651D+01 E-N=-3.444439242169D+02 KE= 1.115202156540D+02 Symmetry A KE= 5.724449430007D+01 Symmetry B KE= 5.427572135389D+01 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 -0.003434092 0.006353756 0.002715563 2 7 0.003434092 0.006353756 -0.002715563 3 1 -0.001925245 -0.004728604 0.004473320 4 1 -0.000672211 -0.001625152 0.013496988 5 1 0.001925245 -0.004728604 -0.004473320 6 1 0.000672211 -0.001625152 -0.013496988 ------------------------------------------------------------------- Cartesian Forces: Max 0.013496988 RMS 0.005685029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024924072 RMS 0.010908640 Search for a local minimum. Step number 1 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.36623 R2 0.00000 0.44568 R3 0.00000 0.00000 0.44568 R4 0.00000 0.00000 0.00000 0.44568 R5 0.00000 0.00000 0.00000 0.00000 0.44568 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 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 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 A6 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 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.00465 D2 0.00000 0.00000 0.00465 D3 0.00000 0.00000 0.00000 0.00465 D4 0.00000 0.00000 0.00000 0.00000 0.00465 ITU= 0 Eigenvalues --- 0.00465 0.06913 0.06913 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.36623 0.44568 0.44568 Eigenvalues --- 0.44568 0.44568 RFO step: Lambda=-1.17404969D-02 EMin= 4.64795675D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13419478 RMS(Int)= 0.01178745 Iteration 2 RMS(Cart)= 0.00840995 RMS(Int)= 0.00512516 Iteration 3 RMS(Cart)= 0.00003137 RMS(Int)= 0.00512504 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00512504 ClnCor: largest displacement from symmetrization is 1.84D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.76419 0.01525 0.00000 0.04036 0.04036 2.80455 R2 1.92480 -0.00082 0.00000 -0.00179 -0.00179 1.92301 R3 1.92480 0.00190 0.00000 0.00416 0.00416 1.92896 R4 1.92480 -0.00082 0.00000 -0.00179 -0.00179 1.92301 R5 1.92480 0.00190 0.00000 0.00416 0.00416 1.92896 A1 1.80831 0.00832 0.00000 0.06148 0.05668 1.86498 A2 1.80831 0.02492 0.00000 0.15816 0.15390 1.96221 A3 1.83220 -0.00291 0.00000 0.02435 0.01474 1.84695 A4 1.80831 0.00832 0.00000 0.06148 0.05668 1.86498 A5 1.80831 0.02492 0.00000 0.15816 0.15390 1.96221 A6 1.83220 -0.00291 0.00000 0.02435 0.01474 1.84695 D1 3.14159 -0.00987 0.00000 -0.20295 -0.21091 2.93068 D2 -1.23217 -0.00166 0.00000 -0.10145 -0.10145 -1.33362 D3 -1.23217 -0.00166 0.00000 -0.10145 -0.10145 -1.33362 D4 0.67725 0.00655 0.00000 0.00005 0.00802 0.68526 Item Value Threshold Converged? Maximum Force 0.024924 0.000450 NO RMS Force 0.010909 0.000300 NO Maximum Displacement 0.306707 0.001800 NO RMS Displacement 0.130879 0.001200 NO Predicted change in Energy=-6.837927D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.004406 0.049181 -0.010666 2 7 0 0.004406 0.049181 1.473412 3 1 0 0.974626 -0.053332 1.762726 4 1 0 -0.310282 0.937899 1.864701 5 1 0 -0.974626 -0.053332 -0.299980 6 1 0 0.310282 0.937899 -0.401955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.484103 0.000000 3 H 2.028283 1.017614 0.000000 4 H 2.097708 1.020762 1.626016 0.000000 5 H 1.017614 2.028283 2.838017 2.471787 0.000000 6 H 1.020762 2.097708 2.471787 2.350069 1.626016 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.742052 -0.087356 2 7 0 -0.000000 -0.742052 -0.087356 3 1 0 0.968485 -1.037122 -0.189869 4 1 0 -0.317006 -1.131465 0.801362 5 1 0 -0.968485 1.037122 -0.189869 6 1 0 0.317006 1.131465 0.801362 --------------------------------------------------------------------- Rotational constants (GHZ): 142.9757948 23.1847528 22.7003703 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 41 symmetry adapted cartesian basis functions of A symmetry. There are 41 symmetry adapted cartesian basis functions of B symmetry. There are 39 symmetry adapted basis functions of A symmetry. There are 39 symmetry adapted basis functions of B symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.6846422454 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. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.54D-04 NBF= 39 39 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 39 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395625/Gau-53560.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 0.001580 Ang= 0.18 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=19249695. 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) = -111.910739794 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0046 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 -0.001287534 0.002781675 0.017115220 2 7 0.001287534 0.002781675 -0.017115220 3 1 -0.002055169 -0.003257515 -0.003432293 4 1 -0.000818844 0.000475840 -0.004281223 5 1 0.002055169 -0.003257515 0.003432293 6 1 0.000818844 0.000475840 0.004281223 ------------------------------------------------------------------- Cartesian Forces: Max 0.017115220 RMS 0.006219752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024837718 RMS 0.007192711 Search for a local minimum. Step number 2 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.10D-03 DEPred=-6.84D-03 R= 6.00D-01 TightC=F SS= 1.41D+00 RLast= 3.48D-01 DXNew= 5.0454D-01 1.0437D+00 Trust test= 6.00D-01 RLast= 3.48D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.45639 R2 0.00627 0.44584 R3 0.00525 0.00052 0.44591 R4 0.00627 0.00016 0.00052 0.44584 R5 0.00525 0.00052 0.00022 0.00052 0.44591 A1 0.01849 0.00220 0.00058 0.00220 0.00058 A2 0.04979 0.00596 0.00154 0.00596 0.00154 A3 -0.02424 -0.00072 -0.00193 -0.00072 -0.00193 A4 0.01849 0.00220 0.00058 0.00220 0.00058 A5 0.04979 0.00596 0.00154 0.00596 0.00154 A6 -0.02424 -0.00072 -0.00193 -0.00072 -0.00193 D1 -0.02240 -0.00115 -0.00153 -0.00115 -0.00153 D2 -0.00022 -0.00008 0.00002 -0.00008 0.00002 D3 -0.00022 -0.00008 0.00002 -0.00008 0.00002 D4 0.02197 0.00099 0.00157 0.00099 0.00157 A1 A2 A3 A4 A5 A1 0.16076 A2 0.00194 0.16494 A3 -0.00815 -0.02206 0.16318 A4 0.00076 0.00194 -0.00815 0.16076 A5 0.00194 0.00494 -0.02206 0.00194 0.16494 A6 -0.00815 -0.02206 0.00318 -0.00815 -0.02206 D1 -0.00595 -0.01606 0.00460 -0.00595 -0.01606 D2 0.00017 0.00048 0.00029 0.00017 0.00048 D3 0.00017 0.00048 0.00029 0.00017 0.00048 D4 0.00629 0.01701 -0.00403 0.00629 0.01701 A6 D1 D2 D3 D4 A6 0.16318 D1 0.00460 0.00961 D2 0.00029 0.00015 0.00463 D3 0.00029 0.00015 -0.00002 0.00463 D4 -0.00403 -0.00466 -0.00018 -0.00018 0.00894 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00458 0.05466 0.05707 0.15642 0.16000 Eigenvalues --- 0.16000 0.18768 0.44199 0.44519 0.44568 Eigenvalues --- 0.44568 0.48943 RFO step: Lambda=-1.69508873D-03 EMin= 4.57827773D-03 Quartic linear search produced a step of -0.21119. Iteration 1 RMS(Cart)= 0.06903510 RMS(Int)= 0.00306675 Iteration 2 RMS(Cart)= 0.00285326 RMS(Int)= 0.00108849 Iteration 3 RMS(Cart)= 0.00000183 RMS(Int)= 0.00108849 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00108849 ClnCor: largest displacement from symmetrization is 5.20D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80455 -0.02484 -0.00852 -0.04119 -0.04972 2.75483 R2 1.92301 -0.00261 0.00038 -0.00508 -0.00470 1.91831 R3 1.92896 -0.00097 -0.00088 -0.00050 -0.00138 1.92758 R4 1.92301 -0.00261 0.00038 -0.00508 -0.00470 1.91831 R5 1.92896 -0.00097 -0.00088 -0.00050 -0.00138 1.92758 A1 1.86498 -0.00320 -0.01197 0.00328 -0.00768 1.85730 A2 1.96221 -0.00622 -0.03250 0.01569 -0.01591 1.94629 A3 1.84695 0.00440 -0.00311 0.02729 0.02622 1.87317 A4 1.86498 -0.00320 -0.01197 0.00328 -0.00768 1.85730 A5 1.96221 -0.00622 -0.03250 0.01569 -0.01591 1.94629 A6 1.84695 0.00440 -0.00311 0.02729 0.02622 1.87317 D1 2.93068 -0.00138 0.04454 -0.21573 -0.16948 2.76120 D2 -1.33362 -0.00133 0.02142 -0.17243 -0.15100 -1.48462 D3 -1.33362 -0.00133 0.02142 -0.17243 -0.15100 -1.48462 D4 0.68526 -0.00127 -0.00169 -0.12913 -0.13252 0.55274 Item Value Threshold Converged? Maximum Force 0.024838 0.000450 NO RMS Force 0.007193 0.000300 NO Maximum Displacement 0.118037 0.001800 NO RMS Displacement 0.069092 0.001200 NO Predicted change in Energy=-1.455155D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.007879 0.068296 0.002518 2 7 0 -0.007879 0.068296 1.460228 3 1 0 0.945151 -0.115794 1.757421 4 1 0 -0.270846 0.981247 1.831489 5 1 0 -0.945151 -0.115794 -0.294675 6 1 0 0.270846 0.981247 -0.368743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.457794 0.000000 3 H 1.998012 1.015125 0.000000 4 H 2.063081 1.020033 1.639401 0.000000 5 H 1.015125 1.998012 2.790043 2.485711 0.000000 6 H 1.020033 2.063081 2.485711 2.265933 1.639401 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.728897 -0.080985 2 7 0 -0.000000 -0.728897 -0.080985 3 1 0 0.956186 -1.015772 -0.265075 4 1 0 -0.258939 -1.102979 0.831967 5 1 0 -0.956186 1.015772 -0.265075 6 1 0 0.258939 1.102979 0.831967 --------------------------------------------------------------------- Rotational constants (GHZ): 142.3563052 23.8373421 23.6275892 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 41 symmetry adapted cartesian basis functions of A symmetry. There are 41 symmetry adapted cartesian basis functions of B symmetry. There are 39 symmetry adapted basis functions of A symmetry. There are 39 symmetry adapted basis functions of B symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1414668399 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. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.33D-04 NBF= 39 39 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 39 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395625/Gau-53560.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 -0.000000 -0.004551 Ang= -0.52 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (B) (A) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=19249695. 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) = -111.912453871 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0042 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 -0.001893603 0.002273615 0.008131994 2 7 0.001893603 0.002273615 -0.008131994 3 1 -0.001222663 -0.000993026 0.000302789 4 1 0.000422754 -0.001280589 -0.000887469 5 1 0.001222663 -0.000993026 -0.000302789 6 1 -0.000422754 -0.001280589 0.000887469 ------------------------------------------------------------------- Cartesian Forces: Max 0.008131994 RMS 0.002982603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008727966 RMS 0.002440433 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.71D-03 DEPred=-1.46D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.11D-01 DXNew= 8.4853D-01 9.3150D-01 Trust test= 1.18D+00 RLast= 3.11D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32679 R2 -0.00741 0.44443 R3 -0.01032 -0.00144 0.44622 R4 -0.00741 -0.00126 -0.00144 0.44443 R5 -0.01032 -0.00144 0.00054 -0.00144 0.44622 A1 0.03213 0.00430 -0.00179 0.00430 -0.00179 A2 0.04026 0.00528 -0.00056 0.00528 -0.00056 A3 0.00646 0.00246 0.00229 0.00246 0.00229 A4 0.03213 0.00430 -0.00179 0.00430 -0.00179 A5 0.04026 0.00528 -0.00056 0.00528 -0.00056 A6 0.00646 0.00246 0.00229 0.00246 0.00229 D1 -0.01497 -0.00019 -0.00223 -0.00019 -0.00223 D2 -0.00163 -0.00015 -0.00079 -0.00015 -0.00079 D3 -0.00163 -0.00015 -0.00079 -0.00015 -0.00079 D4 0.01172 -0.00011 0.00066 -0.00011 0.00066 A1 A2 A3 A4 A5 A1 0.16628 A2 0.00385 0.16277 A3 -0.01245 -0.02022 0.15602 A4 0.00628 0.00385 -0.01245 0.16628 A5 0.00385 0.00277 -0.02022 0.00385 0.16277 A6 -0.01245 -0.02022 -0.00398 -0.01245 -0.02022 D1 -0.00357 -0.01429 0.00250 -0.00357 -0.01429 D2 0.00154 0.00075 0.00047 0.00154 0.00075 D3 0.00154 0.00075 0.00047 0.00154 0.00075 D4 0.00664 0.01578 -0.00155 0.00664 0.01578 A6 D1 D2 D3 D4 A6 0.15602 D1 0.00250 0.01020 D2 0.00047 0.00067 0.00480 D3 0.00047 0.00067 0.00015 0.00480 D4 -0.00155 -0.00421 -0.00037 -0.00037 0.00812 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00510 0.05124 0.05539 0.16000 0.16000 Eigenvalues --- 0.16010 0.18898 0.35409 0.44363 0.44568 Eigenvalues --- 0.44568 0.44983 RFO step: Lambda=-3.01388227D-04 EMin= 5.09943098D-03 Quartic linear search produced a step of 0.43709. Iteration 1 RMS(Cart)= 0.04622926 RMS(Int)= 0.00166507 Iteration 2 RMS(Cart)= 0.00150975 RMS(Int)= 0.00013432 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00013432 ClnCor: largest displacement from symmetrization is 1.67D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75483 -0.00873 -0.02173 -0.01563 -0.03736 2.71747 R2 1.91831 -0.00088 -0.00206 -0.00138 -0.00344 1.91487 R3 1.92758 -0.00158 -0.00060 -0.00470 -0.00530 1.92228 R4 1.91831 -0.00088 -0.00206 -0.00138 -0.00344 1.91487 R5 1.92758 -0.00158 -0.00060 -0.00470 -0.00530 1.92228 A1 1.85730 0.00127 -0.00336 0.02252 0.01903 1.87633 A2 1.94629 -0.00052 -0.00696 0.01301 0.00593 1.95223 A3 1.87317 0.00029 0.01146 0.00188 0.01309 1.88626 A4 1.85730 0.00127 -0.00336 0.02252 0.01903 1.87633 A5 1.94629 -0.00052 -0.00696 0.01301 0.00593 1.95223 A6 1.87317 0.00029 0.01146 0.00188 0.01309 1.88626 D1 2.76120 -0.00140 -0.07408 -0.05926 -0.13355 2.62765 D2 -1.48462 -0.00058 -0.06600 -0.03686 -0.10286 -1.58748 D3 -1.48462 -0.00058 -0.06600 -0.03686 -0.10286 -1.58748 D4 0.55274 0.00025 -0.05792 -0.01445 -0.07217 0.48057 Item Value Threshold Converged? Maximum Force 0.008728 0.000450 NO RMS Force 0.002440 0.000300 NO Maximum Displacement 0.080050 0.001800 NO RMS Displacement 0.046368 0.001200 NO Predicted change in Energy=-3.773717D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.009082 0.087452 0.012419 2 7 0 -0.009082 0.087452 1.450327 3 1 0 0.921637 -0.158155 1.766915 4 1 0 -0.238530 1.004452 1.826120 5 1 0 -0.921637 -0.158155 -0.304169 6 1 0 0.238530 1.004452 -0.363374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.438023 0.000000 3 H 1.992821 1.013306 0.000000 4 H 2.047367 1.017229 1.643516 0.000000 5 H 1.013306 1.992821 2.772553 2.521194 0.000000 6 H 1.017229 2.047367 2.521194 2.240863 1.643516 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.719012 -0.074599 2 7 0 -0.000000 -0.719012 -0.074599 3 1 0 0.934644 -1.023818 -0.320206 4 1 0 -0.224683 -1.097672 0.842400 5 1 0 -0.934644 1.023818 -0.320206 6 1 0 0.224683 1.097672 0.842400 --------------------------------------------------------------------- Rotational constants (GHZ): 144.2595647 24.2010315 24.1831289 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 41 symmetry adapted cartesian basis functions of A symmetry. There are 41 symmetry adapted cartesian basis functions of B symmetry. There are 39 symmetry adapted basis functions of A symmetry. There are 39 symmetry adapted basis functions of B symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4525567814 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. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.21D-04 NBF= 39 39 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 39 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395625/Gau-53560.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000497 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (A) (B) Virtual (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) ExpMin= 6.39D-02 ExpMax= 6.29D+03 ExpMxC= 9.49D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=19249695. 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) = -111.912816189 A.U. after 10 cycles NFock= 10 Conv=0.12D-08 -V/T= 2.0039 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 0.000091722 0.000514692 0.000731444 2 7 -0.000091722 0.000514692 -0.000731444 3 1 0.000073850 -0.000005309 0.000217823 4 1 0.000089807 -0.000509383 0.000411892 5 1 -0.000073850 -0.000005309 -0.000217823 6 1 -0.000089807 -0.000509383 -0.000411892 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731444 RMS 0.000379832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000951809 RMS 0.000408498 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -3.62D-04 DEPred=-3.77D-04 R= 9.60D-01 TightC=F SS= 1.41D+00 RLast= 2.16D-01 DXNew= 1.4270D+00 6.4911D-01 Trust test= 9.60D-01 RLast= 2.16D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.31473 R2 -0.00655 0.44476 R3 -0.01617 -0.00186 0.44506 R4 -0.00655 -0.00092 -0.00186 0.44476 R5 -0.01617 -0.00186 -0.00063 -0.00186 0.44506 A1 0.03791 0.00489 -0.00090 0.00489 -0.00090 A2 0.05529 0.00735 0.00025 0.00735 0.00025 A3 0.00894 0.00246 0.00304 0.00246 0.00304 A4 0.03791 0.00489 -0.00090 0.00489 -0.00090 A5 0.05529 0.00735 0.00025 0.00735 0.00025 A6 0.00894 0.00246 0.00304 0.00246 0.00304 D1 -0.01146 0.00039 -0.00231 0.00039 -0.00231 D2 0.00034 0.00020 -0.00085 0.00020 -0.00085 D3 0.00034 0.00020 -0.00085 0.00020 -0.00085 D4 0.01214 0.00000 0.00061 0.00000 0.00061 A1 A2 A3 A4 A5 A1 0.16563 A2 0.00427 0.16865 A3 -0.01304 -0.02181 0.15553 A4 0.00563 0.00427 -0.01304 0.16563 A5 0.00427 0.00865 -0.02181 0.00427 0.16865 A6 -0.01304 -0.02181 -0.00447 -0.01304 -0.02181 D1 -0.00309 -0.01208 0.00211 -0.00309 -0.01208 D2 0.00181 0.00211 0.00028 0.00181 0.00211 D3 0.00181 0.00211 0.00028 0.00181 0.00211 D4 0.00671 0.01630 -0.00155 0.00671 0.01630 A6 D1 D2 D3 D4 A6 0.15553 D1 0.00211 0.01087 D2 0.00028 0.00110 0.00507 D3 0.00028 0.00110 0.00042 0.00507 D4 -0.00155 -0.00402 -0.00027 -0.00027 0.00813 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00611 0.04681 0.05290 0.16000 0.16000 Eigenvalues --- 0.16278 0.18194 0.35743 0.44364 0.44568 Eigenvalues --- 0.44568 0.45104 RFO step: Lambda=-1.42311571D-05 EMin= 6.10767761D-03 Quartic linear search produced a step of 0.03603. Iteration 1 RMS(Cart)= 0.00372222 RMS(Int)= 0.00002060 Iteration 2 RMS(Cart)= 0.00001436 RMS(Int)= 0.00001298 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001298 ClnCor: largest displacement from symmetrization is 1.74D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71747 -0.00010 -0.00135 -0.00195 -0.00329 2.71418 R2 1.91487 0.00014 -0.00012 0.00014 0.00002 1.91489 R3 1.92228 -0.00033 -0.00019 -0.00071 -0.00090 1.92138 R4 1.91487 0.00014 -0.00012 0.00014 0.00002 1.91489 R5 1.92228 -0.00033 -0.00019 -0.00071 -0.00090 1.92138 A1 1.87633 0.00019 0.00069 0.00089 0.00156 1.87789 A2 1.95223 0.00095 0.00021 0.00566 0.00587 1.95809 A3 1.88626 -0.00032 0.00047 0.00025 0.00070 1.88696 A4 1.87633 0.00019 0.00069 0.00089 0.00156 1.87789 A5 1.95223 0.00095 0.00021 0.00566 0.00587 1.95809 A6 1.88626 -0.00032 0.00047 0.00025 0.00070 1.88696 D1 2.62765 -0.00026 -0.00481 -0.00067 -0.00550 2.62215 D2 -1.58748 0.00002 -0.00371 0.00346 -0.00024 -1.58772 D3 -1.58748 0.00002 -0.00371 0.00346 -0.00024 -1.58772 D4 0.48057 0.00029 -0.00260 0.00759 0.00501 0.48559 Item Value Threshold Converged? Maximum Force 0.000952 0.000450 NO RMS Force 0.000408 0.000300 NO Maximum Displacement 0.008743 0.001800 NO RMS Displacement 0.003716 0.001200 NO Predicted change in Energy=-7.574885D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.008573 0.089324 0.013283 2 7 0 -0.008573 0.089324 1.449463 3 1 0 0.921218 -0.158732 1.766903 4 1 0 -0.239478 1.003157 1.830746 5 1 0 -0.921218 -0.158732 -0.304157 6 1 0 0.239478 1.003157 -0.368000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.436282 0.000000 3 H 1.992394 1.013317 0.000000 4 H 2.049339 1.016751 1.643555 0.000000 5 H 1.013317 1.992394 2.771978 2.524394 0.000000 6 H 1.016751 2.049339 2.524394 2.250307 1.643555 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.718141 -0.073975 2 7 0 -0.000000 -0.718141 -0.073975 3 1 0 0.933514 -1.024459 -0.322031 4 1 0 -0.226337 -1.102154 0.839857 5 1 0 -0.933514 1.024459 -0.322031 6 1 0 0.226337 1.102154 0.839857 --------------------------------------------------------------------- Rotational constants (GHZ): 144.6723057 24.2187629 24.2084877 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 41 symmetry adapted cartesian basis functions of A symmetry. There are 41 symmetry adapted cartesian basis functions of B symmetry. There are 39 symmetry adapted basis functions of A symmetry. There are 39 symmetry adapted basis functions of B symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4735806918 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. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.21D-04 NBF= 39 39 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 39 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395625/Gau-53560.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000189 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=19249695. 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) = -111.912825128 A.U. after 7 cycles NFock= 7 Conv=0.66D-08 -V/T= 2.0039 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 -0.000231149 -0.000022276 0.000207199 2 7 0.000231149 -0.000022276 -0.000207199 3 1 0.000005431 0.000030530 0.000171497 4 1 -0.000032921 -0.000008254 0.000100253 5 1 -0.000005431 0.000030530 -0.000171497 6 1 0.000032921 -0.000008254 -0.000100253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231149 RMS 0.000124022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000253232 RMS 0.000120718 Search for a local minimum. Step number 5 out of a maximum of 25 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= -8.94D-06 DEPred=-7.57D-06 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-02 DXNew= 1.4270D+00 3.5832D-02 Trust test= 1.18D+00 RLast= 1.19D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32097 R2 -0.00611 0.44422 R3 -0.01219 -0.00125 0.44892 R4 -0.00611 -0.00147 -0.00125 0.44422 R5 -0.01219 -0.00125 0.00323 -0.00125 0.44892 A1 0.04443 0.00291 0.00628 0.00291 0.00628 A2 0.05104 0.00423 -0.00235 0.00423 -0.00235 A3 0.00850 0.00315 0.00370 0.00315 0.00370 A4 0.04443 0.00291 0.00628 0.00291 0.00628 A5 0.05104 0.00423 -0.00235 0.00423 -0.00235 A6 0.00850 0.00315 0.00370 0.00315 0.00370 D1 -0.01075 0.00083 -0.00047 0.00083 -0.00047 D2 0.00079 -0.00000 0.00007 -0.00000 0.00007 D3 0.00079 -0.00000 0.00007 -0.00000 0.00007 D4 0.01233 -0.00084 0.00061 -0.00084 0.00061 A1 A2 A3 A4 A5 A1 0.16244 A2 -0.01401 0.15917 A3 -0.00938 -0.01951 0.15555 A4 0.00244 -0.01401 -0.00938 0.16244 A5 -0.01401 -0.00083 -0.01951 -0.01401 0.15917 A6 -0.00938 -0.01951 -0.00445 -0.00938 -0.01951 D1 0.00025 -0.01259 0.00250 0.00025 -0.01259 D2 0.00154 0.00006 0.00082 0.00154 0.00006 D3 0.00154 0.00006 0.00082 0.00154 0.00006 D4 0.00283 0.01272 -0.00087 0.00283 0.01272 A6 D1 D2 D3 D4 A6 0.15555 D1 0.00250 0.01155 D2 0.00082 0.00155 0.00507 D3 0.00082 0.00155 0.00042 0.00507 D4 -0.00087 -0.00380 -0.00071 -0.00071 0.00703 ITU= 1 1 1 1 0 Eigenvalues --- 0.00626 0.03972 0.05227 0.15065 0.16000 Eigenvalues --- 0.16000 0.18799 0.35520 0.44323 0.44568 Eigenvalues --- 0.44568 0.45554 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.25643209D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.34249 -0.34249 Iteration 1 RMS(Cart)= 0.00210314 RMS(Int)= 0.00000630 Iteration 2 RMS(Cart)= 0.00000418 RMS(Int)= 0.00000460 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000460 ClnCor: largest displacement from symmetrization is 1.53D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71418 0.00006 -0.00113 0.00007 -0.00106 2.71312 R2 1.91489 0.00005 0.00001 0.00005 0.00005 1.91494 R3 1.92138 0.00004 -0.00031 0.00031 -0.00000 1.92138 R4 1.91489 0.00005 0.00001 0.00005 0.00005 1.91494 R5 1.92138 0.00004 -0.00031 0.00031 -0.00000 1.92138 A1 1.87789 0.00025 0.00053 0.00156 0.00209 1.87998 A2 1.95809 0.00012 0.00201 -0.00064 0.00136 1.95946 A3 1.88696 -0.00011 0.00024 0.00007 0.00030 1.88726 A4 1.87789 0.00025 0.00053 0.00156 0.00209 1.87998 A5 1.95809 0.00012 0.00201 -0.00064 0.00136 1.95946 A6 1.88696 -0.00011 0.00024 0.00007 0.00030 1.88726 D1 2.62215 -0.00006 -0.00188 0.00383 0.00194 2.62409 D2 -1.58772 0.00003 -0.00008 0.00454 0.00446 -1.58327 D3 -1.58772 0.00003 -0.00008 0.00454 0.00446 -1.58327 D4 0.48559 0.00012 0.00172 0.00525 0.00698 0.49256 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000121 0.000300 YES Maximum Displacement 0.002920 0.001800 NO RMS Displacement 0.002105 0.001200 NO Predicted change in Energy=-1.129261D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.007574 0.089405 0.013553 2 7 0 -0.007574 0.089405 1.449193 3 1 0 0.922279 -0.157588 1.767366 4 1 0 -0.241023 1.001932 1.832046 5 1 0 -0.922279 -0.157588 -0.304620 6 1 0 0.241023 1.001932 -0.369300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.435720 0.000000 3 H 1.993377 1.013345 0.000000 4 H 2.049738 1.016750 1.643758 0.000000 5 H 1.013345 1.993377 2.774081 2.524667 0.000000 6 H 1.016750 2.049738 2.524667 2.253507 1.643758 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.717860 -0.073948 2 7 0 -0.000000 -0.717860 -0.073948 3 1 0 0.933159 -1.026204 -0.320941 4 1 0 -0.229396 -1.103155 0.838579 5 1 0 -0.933159 1.026204 -0.320941 6 1 0 0.229396 1.103155 0.838579 --------------------------------------------------------------------- Rotational constants (GHZ): 144.8209462 24.2166087 24.2156874 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 41 symmetry adapted cartesian basis functions of A symmetry. There are 41 symmetry adapted cartesian basis functions of B symmetry. There are 39 symmetry adapted basis functions of A symmetry. There are 39 symmetry adapted basis functions of B symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4773053956 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. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.22D-04 NBF= 39 39 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 39 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395625/Gau-53560.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 0.000378 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=19249695. 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) = -111.912826277 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0039 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 -0.000006857 -0.000040322 0.000050334 2 7 0.000006857 -0.000040322 -0.000050334 3 1 -0.000015065 0.000012945 -0.000027959 4 1 -0.000016390 0.000027377 0.000012449 5 1 0.000015065 0.000012945 0.000027959 6 1 0.000016390 0.000027377 -0.000012449 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050334 RMS 0.000026989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065641 RMS 0.000026958 Search for a local minimum. Step number 6 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -1.15D-06 DEPred=-1.13D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 1.4270D+00 3.0885D-02 Trust test= 1.02D+00 RLast= 1.03D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32698 R2 -0.00328 0.44577 R3 -0.01822 -0.00301 0.44899 R4 -0.00328 0.00008 -0.00301 0.44577 R5 -0.01822 -0.00301 0.00331 -0.00301 0.44899 A1 0.04918 0.00557 0.00270 0.00557 0.00270 A2 0.06253 0.00623 -0.00548 0.00623 -0.00548 A3 0.00043 -0.00053 0.00657 -0.00053 0.00657 A4 0.04918 0.00557 0.00270 0.00557 0.00270 A5 0.06253 0.00623 -0.00548 0.00623 -0.00548 A6 0.00043 -0.00053 0.00657 -0.00053 0.00657 D1 -0.01687 -0.00216 0.00093 -0.00216 0.00093 D2 0.00059 -0.00004 -0.00038 -0.00004 -0.00038 D3 0.00059 -0.00004 -0.00038 -0.00004 -0.00038 D4 0.01805 0.00209 -0.00169 0.00209 -0.00169 A1 A2 A3 A4 A5 A1 0.16379 A2 -0.01875 0.15545 A3 -0.01776 -0.02592 0.16348 A4 0.00379 -0.01875 -0.01776 0.16379 A5 -0.01875 -0.00455 -0.02592 -0.01875 0.15545 A6 -0.01776 -0.02592 0.00348 -0.01776 -0.02592 D1 -0.00813 -0.01755 0.00828 -0.00813 -0.01755 D2 0.00048 -0.00064 0.00051 0.00048 -0.00064 D3 0.00048 -0.00064 0.00051 0.00048 -0.00064 D4 0.00909 0.01627 -0.00727 0.00909 0.01627 A6 D1 D2 D3 D4 A6 0.16348 D1 0.00828 0.01552 D2 0.00051 0.00106 0.00489 D3 0.00051 0.00106 0.00025 0.00489 D4 -0.00727 -0.00876 -0.00057 -0.00057 0.01228 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00551 0.03973 0.05197 0.14988 0.16000 Eigenvalues --- 0.16000 0.19598 0.37334 0.44430 0.44568 Eigenvalues --- 0.44568 0.46495 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-8.02601071D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.31981 -0.40932 0.08952 Iteration 1 RMS(Cart)= 0.00073488 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000087 ClnCor: largest displacement from symmetrization is 3.21D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71312 -0.00007 -0.00004 -0.00024 -0.00028 2.71284 R2 1.91494 -0.00003 0.00001 -0.00008 -0.00007 1.91487 R3 1.92138 0.00003 0.00008 -0.00000 0.00008 1.92146 R4 1.91494 -0.00003 0.00001 -0.00008 -0.00007 1.91487 R5 1.92138 0.00003 0.00008 -0.00000 0.00008 1.92146 A1 1.87998 -0.00004 0.00053 -0.00067 -0.00014 1.87984 A2 1.95946 0.00000 -0.00009 0.00024 0.00015 1.95961 A3 1.88726 0.00001 0.00003 0.00002 0.00006 1.88732 A4 1.87998 -0.00004 0.00053 -0.00067 -0.00014 1.87984 A5 1.95946 0.00000 -0.00009 0.00024 0.00015 1.95961 A6 1.88726 0.00001 0.00003 0.00002 0.00006 1.88732 D1 2.62409 0.00002 0.00111 0.00044 0.00156 2.62565 D2 -1.58327 0.00001 0.00145 0.00018 0.00163 -1.58164 D3 -1.58327 0.00001 0.00145 0.00018 0.00163 -1.58164 D4 0.49256 0.00000 0.00178 -0.00008 0.00170 0.49426 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001225 0.001800 YES RMS Displacement 0.000735 0.001200 YES Predicted change in Energy=-3.927447D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4357 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0133 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0167 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0133 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0167 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.7151 -DE/DX = 0.0 ! ! A2 A(2,1,6) 112.2685 -DE/DX = 0.0 ! ! A3 A(5,1,6) 108.1323 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.7151 -DE/DX = 0.0 ! ! A5 A(1,2,4) 112.2685 -DE/DX = 0.0 ! ! A6 A(3,2,4) 108.1323 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 150.3493 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -90.7144 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -90.7144 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 28.2218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.007574 0.089405 0.013553 2 7 0 -0.007574 0.089405 1.449193 3 1 0 0.922279 -0.157588 1.767366 4 1 0 -0.241023 1.001932 1.832046 5 1 0 -0.922279 -0.157588 -0.304620 6 1 0 0.241023 1.001932 -0.369300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.435720 0.000000 3 H 1.993377 1.013345 0.000000 4 H 2.049738 1.016750 1.643758 0.000000 5 H 1.013345 1.993377 2.774081 2.524667 0.000000 6 H 1.016750 2.049738 2.524667 2.253507 1.643758 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.717860 -0.073948 2 7 0 0.000000 -0.717860 -0.073948 3 1 0 0.933159 -1.026204 -0.320941 4 1 0 -0.229396 -1.103155 0.838579 5 1 0 -0.933159 1.026204 -0.320941 6 1 0 0.229396 1.103155 0.838579 --------------------------------------------------------------------- Rotational constants (GHZ): 144.8209462 24.2166087 24.2156874 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32373 -14.32360 -0.95210 -0.75581 -0.50893 Alpha occ. eigenvalues -- -0.49515 -0.45982 -0.26417 -0.25821 Alpha virt. eigenvalues -- 0.01464 0.03224 0.07582 0.08643 0.12255 Alpha virt. eigenvalues -- 0.12704 0.13613 0.14576 0.16775 0.20896 Alpha virt. eigenvalues -- 0.21838 0.23180 0.23869 0.49299 0.52851 Alpha virt. eigenvalues -- 0.56778 0.59256 0.68114 0.69730 0.71937 Alpha virt. eigenvalues -- 0.74890 0.75223 0.76184 0.86213 0.86810 Alpha virt. eigenvalues -- 0.90569 1.02231 1.22941 1.27240 1.31224 Alpha virt. eigenvalues -- 1.38959 1.41880 1.50665 1.61370 1.63752 Alpha virt. eigenvalues -- 1.67904 1.79111 1.85012 1.92880 2.06947 Alpha virt. eigenvalues -- 2.12357 2.22132 2.35850 2.41851 2.42612 Alpha virt. eigenvalues -- 2.52559 2.54476 2.58917 2.74287 2.80155 Alpha virt. eigenvalues -- 2.80476 3.72730 4.02049 4.10832 4.50614 Alpha virt. eigenvalues -- 4.74281 4.76480 4.89058 4.90348 4.95588 Alpha virt. eigenvalues -- 4.99036 5.04114 5.13847 5.16033 5.20650 Alpha virt. eigenvalues -- 5.24190 5.37656 35.50615 35.61454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.790354 -0.024997 -0.025844 -0.118742 0.357119 0.462064 2 N -0.024997 6.790354 0.357119 0.462064 -0.025844 -0.118742 3 H -0.025844 0.357119 0.493161 -0.064053 0.003290 0.002291 4 H -0.118742 0.462064 -0.064053 0.515124 0.002291 -0.002603 5 H 0.357119 -0.025844 0.003290 0.002291 0.493161 -0.064053 6 H 0.462064 -0.118742 0.002291 -0.002603 -0.064053 0.515124 Mulliken charges: 1 1 N -0.439954 2 N -0.439954 3 H 0.234036 4 H 0.205918 5 H 0.234036 6 H 0.205918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 N 0.000000 Electronic spatial extent (au): = 84.0199 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.0083 Tot= 2.0083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8165 YY= -13.3369 ZZ= -13.4133 XY= -2.7199 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3724 YY= -0.1480 ZZ= -0.2244 XY= -2.7199 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 3.1202 XYY= 0.0000 XXY= -0.0000 XXZ= -0.3163 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.5705 XYZ= 2.6157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.7904 YYYY= -66.6698 ZZZZ= -20.9228 XXXY= -1.2017 XXXZ= 0.0000 YYYX= -2.1028 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.8689 XXZZ= -7.0950 YYZZ= -14.3538 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.6071 N-N= 4.147730539560D+01 E-N=-3.446664620799D+02 KE= 1.114772716889D+02 Symmetry A KE= 5.733465131883D+01 Symmetry B KE= 5.414262037010D+01 B after Tr= -0.008384 -0.112634 0.000025 Rot= 0.999995 0.000000 -0.003033 0.000000 Ang= -0.35 deg. Final structure in terms of initial Z-matrix: N N,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.43572044 B2=1.01334465 B3=1.01674979 B4=1.01334465 B5=1.01674979 A1=107.71506946 A2=112.26850403 A3=107.71506946 A4=112.26850403 D1=118.93624665 D2=150.34931714 D3=-90.71443621 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\FOpt\RB3LYP\6-311+G(2d,p)\H4N2\ESSELMAN\13-Aug-2 026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\H4N2 hydrazine conformer lone pairs at 60\\0,1\N,0.0075744827,0.0894050016,0.013552742\N,-0.00757448 26,0.0894050015,1.449193258\H,0.922279122,-0.1575878421,1.7673664652\H ,-0.241022755,1.0019321001,1.8320461454\H,-0.9222791217,-0.1575878428, -0.3046204652\H,0.2410227541,1.0019321004,-0.3693001453\\Version=ES64L -G16RevC.01\State=1-A\HF=-111.9128263\RMSD=3.891e-09\RMSF=2.699e-05\Di pole=0.,0.790121,0.\Quadrupole=0.2341542,-0.1668498,-0.0673044,0.,2.02 57764,0.\PG=C02 [X(H4N2)]\\@ The archive entry for this job was punched. Standing in the middle of the road is very dangerous; you get knocked down by the traffic from both sides. -- Margaret Thatcher Job cpu time: 0 days 0 hours 3 minutes 50.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 17.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 05:48:55 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=1,140=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-1704971/395625/Gau-53560.chk" ----------------------------------------- H4N2 hydrazine conformer lone pairs at 60 ----------------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.0075744827,0.0894050016,0.013552742 N,0,-0.0075744826,0.0894050015,1.449193258 H,0,0.922279122,-0.1575878421,1.7673664652 H,0,-0.241022755,1.0019321001,1.8320461454 H,0,-0.9222791217,-0.1575878428,-0.3046204652 H,0,0.2410227541,1.0019321004,-0.3693001453 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4357 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0133 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0167 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0133 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0167 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 107.7151 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 112.2685 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 108.1323 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 107.7151 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 112.2685 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 108.1323 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 150.3493 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -90.7144 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) -90.7144 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 28.2218 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 0.007574 0.089405 0.013553 2 7 0 -0.007574 0.089405 1.449193 3 1 0 0.922279 -0.157588 1.767366 4 1 0 -0.241023 1.001932 1.832046 5 1 0 -0.922279 -0.157588 -0.304620 6 1 0 0.241023 1.001932 -0.369300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.435720 0.000000 3 H 1.993377 1.013345 0.000000 4 H 2.049738 1.016750 1.643758 0.000000 5 H 1.013345 1.993377 2.774081 2.524667 0.000000 6 H 1.016750 2.049738 2.524667 2.253507 1.643758 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2[X(H4N2)] Deg. of freedom 7 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.717860 -0.073948 2 7 0 -0.000000 -0.717860 -0.073948 3 1 0 0.933159 -1.026204 -0.320941 4 1 0 -0.229396 -1.103155 0.838579 5 1 0 -0.933159 1.026204 -0.320941 6 1 0 0.229396 1.103155 0.838579 --------------------------------------------------------------------- Rotational constants (GHZ): 144.8209462 24.2166087 24.2156874 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 41 symmetry adapted cartesian basis functions of A symmetry. There are 41 symmetry adapted cartesian basis functions of B symmetry. There are 39 symmetry adapted basis functions of A symmetry. There are 39 symmetry adapted basis functions of B symmetry. 78 basis functions, 116 primitive gaussians, 82 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.4773053956 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. One-electron integrals computed using PRISM. NBasis= 78 RedAO= T EigKep= 4.22D-04 NBF= 39 39 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 39 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395625/Gau-53560.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 (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) Keep R1 ints in memory in symmetry-blocked form, NReq=19249695. 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) = -111.912826277 A.U. after 1 cycles NFock= 1 Conv=0.99D-09 -V/T= 2.0039 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 78 NBasis= 78 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 78 NOA= 9 NOB= 9 NVA= 69 NVB= 69 **** Warning!!: The largest alpha MO coefficient is 0.20426603D+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=19199222. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 5.17D-15 8.33D-09 XBig12= 1.23D+01 1.48D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 5.17D-15 8.33D-09 XBig12= 1.26D+00 3.94D-01. 12 vectors produced by pass 2 Test12= 5.17D-15 8.33D-09 XBig12= 2.12D-02 4.22D-02. 12 vectors produced by pass 3 Test12= 5.17D-15 8.33D-09 XBig12= 1.44D-04 3.55D-03. 12 vectors produced by pass 4 Test12= 5.17D-15 8.33D-09 XBig12= 4.53D-07 1.90D-04. 11 vectors produced by pass 5 Test12= 5.17D-15 8.33D-09 XBig12= 7.57D-10 7.95D-06. 4 vectors produced by pass 6 Test12= 5.17D-15 8.33D-09 XBig12= 8.75D-13 2.06D-07. 1 vectors produced by pass 7 Test12= 5.17D-15 8.33D-09 XBig12= 1.20D-15 8.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 76 with 12 vectors. Isotropic polarizability for W= 0.000000 20.92 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32373 -14.32360 -0.95210 -0.75581 -0.50893 Alpha occ. eigenvalues -- -0.49515 -0.45982 -0.26417 -0.25821 Alpha virt. eigenvalues -- 0.01464 0.03224 0.07582 0.08643 0.12255 Alpha virt. eigenvalues -- 0.12704 0.13613 0.14576 0.16775 0.20896 Alpha virt. eigenvalues -- 0.21838 0.23180 0.23869 0.49299 0.52851 Alpha virt. eigenvalues -- 0.56778 0.59256 0.68114 0.69730 0.71937 Alpha virt. eigenvalues -- 0.74890 0.75223 0.76184 0.86213 0.86810 Alpha virt. eigenvalues -- 0.90569 1.02231 1.22941 1.27240 1.31224 Alpha virt. eigenvalues -- 1.38959 1.41880 1.50665 1.61370 1.63752 Alpha virt. eigenvalues -- 1.67904 1.79111 1.85012 1.92880 2.06947 Alpha virt. eigenvalues -- 2.12357 2.22132 2.35850 2.41851 2.42612 Alpha virt. eigenvalues -- 2.52559 2.54476 2.58917 2.74287 2.80155 Alpha virt. eigenvalues -- 2.80476 3.72730 4.02049 4.10832 4.50614 Alpha virt. eigenvalues -- 4.74281 4.76480 4.89058 4.90348 4.95588 Alpha virt. eigenvalues -- 4.99036 5.04114 5.13847 5.16033 5.20650 Alpha virt. eigenvalues -- 5.24190 5.37656 35.50615 35.61454 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.790354 -0.024997 -0.025844 -0.118742 0.357119 0.462064 2 N -0.024997 6.790354 0.357119 0.462064 -0.025844 -0.118742 3 H -0.025844 0.357119 0.493161 -0.064053 0.003290 0.002291 4 H -0.118742 0.462064 -0.064053 0.515124 0.002291 -0.002603 5 H 0.357119 -0.025844 0.003290 0.002291 0.493161 -0.064053 6 H 0.462064 -0.118742 0.002291 -0.002603 -0.064053 0.515124 Mulliken charges: 1 1 N -0.439954 2 N -0.439954 3 H 0.234036 4 H 0.205918 5 H 0.234036 6 H 0.205918 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N -0.000000 2 N -0.000000 APT charges: 1 1 N -0.241232 2 N -0.241232 3 H 0.139315 4 H 0.101918 5 H 0.139315 6 H 0.101918 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000000 2 N 0.000000 Electronic spatial extent (au): = 84.0199 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 2.0083 Tot= 2.0083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8165 YY= -13.3369 ZZ= -13.4133 XY= -2.7199 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3724 YY= -0.1480 ZZ= -0.2244 XY= -2.7199 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.1202 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3163 XZZ= 0.0000 YZZ= -0.0000 YYZ= 3.5705 XYZ= 2.6157 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.7904 YYYY= -66.6698 ZZZZ= -20.9228 XXXY= -1.2017 XXXZ= -0.0000 YYYX= -2.1028 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -13.8689 XXZZ= -7.0950 YYZZ= -14.3538 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.6071 N-N= 4.147730539560D+01 E-N=-3.446664619013D+02 KE= 1.114772716189D+02 Symmetry A KE= 5.733465128170D+01 Symmetry B KE= 5.414262033723D+01 Exact polarizability: 19.809 -0.559 22.881 -0.000 0.000 20.057 Approx polarizability: 25.393 -1.026 27.319 -0.000 -0.000 25.706 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 --- -8.7317 -0.0011 -0.0011 -0.0010 9.7328 12.3997 Low frequencies --- 440.3770 807.7850 986.3547 Diagonal vibrational polarizability: 2.2609945 2.0596699 8.7888095 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A B Frequencies -- 440.3769 807.7850 986.3546 Red. masses -- 1.0479 1.8208 1.1809 Frc consts -- 0.1197 0.7000 0.6769 IR Inten -- 37.1987 74.5648 145.8379 Atom AN X Y Z X Y Z X Y Z 1 7 0.03 0.01 0.02 0.06 0.16 -0.05 -0.04 -0.04 0.06 2 7 -0.03 -0.01 0.02 -0.06 -0.16 -0.05 -0.04 -0.04 -0.06 3 1 -0.17 -0.03 -0.47 0.19 0.15 0.40 0.23 0.40 0.32 4 1 0.47 0.03 0.16 0.31 0.30 0.26 0.35 0.18 0.16 5 1 0.17 0.03 -0.47 -0.19 -0.15 0.40 0.23 0.40 -0.32 6 1 -0.47 -0.03 0.16 -0.31 -0.30 0.26 0.35 0.18 -0.16 4 5 6 A B A Frequencies -- 1110.8390 1298.7846 1326.5371 Red. masses -- 2.0716 1.1759 1.2250 Frc consts -- 1.5061 1.1686 1.2701 IR Inten -- 16.3108 5.1317 3.3388 Atom AN X Y Z X Y Z X Y Z 1 7 -0.03 0.20 0.03 -0.00 -0.00 -0.08 0.08 -0.04 0.00 2 7 0.03 -0.20 0.03 -0.00 -0.00 0.08 -0.08 0.04 0.00 3 1 -0.04 -0.15 -0.23 0.09 0.48 -0.10 0.10 0.50 0.09 4 1 -0.20 -0.56 -0.19 -0.05 -0.47 -0.13 0.15 -0.44 -0.11 5 1 0.04 0.15 -0.23 0.09 0.48 0.10 -0.10 -0.50 0.09 6 1 0.20 0.56 -0.19 -0.05 -0.47 0.13 -0.15 0.44 -0.11 7 8 9 B A B Frequencies -- 1677.1586 1690.5385 3455.9461 Red. masses -- 1.0898 1.0464 1.0524 Frc consts -- 1.8061 1.7620 7.4059 IR Inten -- 17.7398 14.1607 11.4477 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 -0.05 0.00 0.00 0.03 0.02 -0.00 0.02 0.03 2 7 0.02 -0.05 -0.00 -0.00 -0.03 0.02 -0.00 0.02 -0.03 3 1 0.03 0.31 -0.34 0.04 0.44 -0.32 0.24 -0.08 -0.10 4 1 -0.35 0.40 0.06 -0.33 0.29 0.04 -0.18 -0.24 0.58 5 1 0.03 0.31 0.34 -0.04 -0.44 -0.32 0.24 -0.08 0.10 6 1 -0.35 0.40 -0.06 0.33 -0.29 0.04 -0.18 -0.24 -0.58 10 11 12 A A B Frequencies -- 3464.4810 3555.8944 3561.4964 Red. masses -- 1.0489 1.0948 1.0908 Frc consts -- 7.4173 8.1562 8.1517 IR Inten -- 2.3825 2.9159 4.3685 Atom AN X Y Z X Y Z X Y Z 1 7 0.01 -0.02 -0.03 0.05 -0.00 0.03 -0.05 0.01 -0.03 2 7 -0.01 0.02 -0.03 -0.05 0.00 0.03 -0.05 0.01 0.03 3 1 0.34 -0.11 -0.12 0.56 -0.18 -0.15 0.60 -0.19 -0.17 4 1 -0.16 -0.21 0.54 0.08 0.13 -0.33 0.05 0.09 -0.24 5 1 -0.34 0.11 -0.12 -0.56 0.18 -0.15 0.60 -0.19 0.17 6 1 0.16 0.21 0.54 -0.08 -0.13 -0.33 0.05 0.09 0.24 ------------------- - 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 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 32.03745 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 12.461880 74.524936 74.527771 X -0.081986 0.000000 0.996634 Y 0.996634 0.000000 0.081986 Z -0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 6.95031 1.16221 1.16217 Rotational constants (GHZ): 144.82095 24.21661 24.21569 Zero-point vibrational energy 139820.7 (Joules/Mol) 33.41794 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 633.60 1162.22 1419.14 1598.25 1868.66 (Kelvin) 1908.59 2413.06 2432.31 4972.34 4984.62 5116.14 5124.20 Zero-point correction= 0.053255 (Hartree/Particle) Thermal correction to Energy= 0.056524 Thermal correction to Enthalpy= 0.057468 Thermal correction to Gibbs Free Energy= 0.031302 Sum of electronic and zero-point Energies= -111.859571 Sum of electronic and thermal Energies= -111.856302 Sum of electronic and thermal Enthalpies= -111.855358 Sum of electronic and thermal Free Energies= -111.881524 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 35.470 9.007 55.072 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.325 Rotational 0.889 2.981 17.499 Vibrational 33.692 3.045 1.248 Vibration 1 0.800 1.382 0.825 Q Log10(Q) Ln(Q) Total Bot 0.399988D-14 -14.397953 -33.152512 Total V=0 0.125191D+11 10.097572 23.250518 Vib (Bot) 0.376868D-24 -24.423811 -56.237904 Vib (Bot) 1 0.392434D+00 -0.406233 -0.935386 Vib (V=0) 0.117954D+01 0.071714 0.165127 Vib (V=0) 1 0.113561D+01 0.055231 0.127173 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712756D+07 6.852941 15.779479 Rotational 0.148908D+04 3.172917 7.305912 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000006864 -0.000040325 0.000050339 2 7 0.000006864 -0.000040325 -0.000050339 3 1 -0.000015069 0.000012945 -0.000027959 4 1 -0.000016391 0.000027380 0.000012450 5 1 0.000015069 0.000012945 0.000027959 6 1 0.000016391 0.000027380 -0.000012450 ------------------------------------------------------------------- Cartesian Forces: Max 0.000050339 RMS 0.000026992 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065645 RMS 0.000026959 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 R5 R1 0.34482 R2 0.00579 0.44653 R3 0.00618 0.00086 0.43188 R4 0.00579 -0.00131 -0.00046 0.44653 R5 0.00618 -0.00046 0.00209 0.00086 0.43188 A1 0.05539 0.00306 0.00120 0.00439 0.00343 A2 0.04545 0.00131 -0.00261 -0.00171 -0.00552 A3 -0.02760 0.01036 0.01281 -0.00172 0.00040 A4 0.05539 0.00439 0.00343 0.00306 0.00120 A5 0.04545 -0.00171 -0.00552 0.00131 -0.00261 A6 -0.02760 -0.00172 0.00040 0.01036 0.01281 D1 -0.02808 -0.00739 -0.00872 -0.00739 -0.00872 D2 0.00050 -0.00770 -0.00927 0.00812 0.00628 D3 0.00050 0.00812 0.00628 -0.00770 -0.00927 D4 0.02908 0.00781 0.00573 0.00781 0.00573 A1 A2 A3 A4 A5 A1 0.16781 A2 -0.03855 0.16925 A3 -0.05513 -0.05165 0.06403 A4 0.01393 0.00222 -0.00919 0.16781 A5 0.00222 -0.00237 0.00190 -0.03855 0.16925 A6 -0.00919 0.00190 0.00241 -0.05513 -0.05165 D1 -0.00857 -0.00724 -0.00550 -0.00857 -0.00724 D2 -0.00960 -0.00488 -0.00734 0.00888 0.00438 D3 0.00888 0.00438 0.00730 -0.00960 -0.00488 D4 0.00786 0.00675 0.00546 0.00786 0.00675 A6 D1 D2 D3 D4 A6 0.06403 D1 -0.00550 0.01845 D2 0.00730 0.00186 0.01916 D3 -0.00734 0.00186 -0.01625 0.01916 D4 0.00546 -0.01473 0.00105 0.00105 0.01683 ITU= 0 Eigenvalues --- 0.00569 0.03758 0.04790 0.13675 0.16606 Eigenvalues --- 0.20643 0.21005 0.40228 0.43059 0.43598 Eigenvalues --- 0.44893 0.44920 Angle between quadratic step and forces= 75.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00062735 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.69D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71312 -0.00007 0.00000 -0.00018 -0.00018 2.71294 R2 1.91494 -0.00003 0.00000 -0.00006 -0.00006 1.91489 R3 1.92138 0.00003 0.00000 0.00010 0.00010 1.92148 R4 1.91494 -0.00003 0.00000 -0.00006 -0.00006 1.91489 R5 1.92138 0.00003 0.00000 0.00010 0.00010 1.92148 A1 1.87998 -0.00004 0.00000 -0.00011 -0.00011 1.87988 A2 1.95946 0.00000 0.00000 0.00007 0.00007 1.95953 A3 1.88726 0.00001 0.00000 0.00001 0.00001 1.88728 A4 1.87998 -0.00004 0.00000 -0.00011 -0.00011 1.87988 A5 1.95946 0.00000 0.00000 0.00007 0.00007 1.95953 A6 1.88726 0.00001 0.00000 0.00001 0.00001 1.88728 D1 2.62409 0.00002 0.00000 0.00144 0.00144 2.62553 D2 -1.58327 0.00001 0.00000 0.00143 0.00143 -1.58184 D3 -1.58327 0.00001 0.00000 0.00143 0.00143 -1.58184 D4 0.49256 0.00000 0.00000 0.00142 0.00142 0.49398 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001024 0.001800 YES RMS Displacement 0.000627 0.001200 YES Predicted change in Energy=-3.771107D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4357 -DE/DX = -0.0001 ! ! R2 R(1,5) 1.0133 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0167 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0133 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0167 -DE/DX = 0.0 ! ! A1 A(2,1,5) 107.7151 -DE/DX = 0.0 ! ! A2 A(2,1,6) 112.2685 -DE/DX = 0.0 ! ! A3 A(5,1,6) 108.1323 -DE/DX = 0.0 ! ! A4 A(1,2,3) 107.7151 -DE/DX = 0.0 ! ! A5 A(1,2,4) 112.2685 -DE/DX = 0.0 ! ! A6 A(3,2,4) 108.1323 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 150.3493 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -90.7144 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) -90.7144 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) 28.2218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.790121D+00 0.200829D+01 0.669892D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.790121D+00 0.200829D+01 0.669892D+01 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 0.209156D+02 0.309937D+01 0.344851D+01 aniso 0.311089D+01 0.460987D+00 0.512917D+00 xx 0.197971D+02 0.293362D+01 0.326410D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.200571D+02 0.297215D+01 0.330696D+01 zx 0.526848D+00 0.780708D-01 0.868655D-01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.228926D+02 0.339233D+01 0.377448D+01 ---------------------------------------------------------------------- Dipole orientation: 7 0.01431370 -0.02561097 0.16895097 7 -0.01431370 -2.73857836 0.16895097 1 1.74285495 -3.33983858 -0.29779786 1 -0.45546699 -3.46206546 1.89337726 1 -1.74285495 0.57564925 -0.29779786 1 0.45546700 0.69787613 1.89337726 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.790121D+00 0.200829D+01 0.669892D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.790121D+00 0.200829D+01 0.669892D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.209156D+02 0.309937D+01 0.344851D+01 aniso 0.311089D+01 0.460987D+00 0.512917D+00 xx 0.197971D+02 0.293362D+01 0.326410D+01 yx -0.526848D+00 -0.780708D-01 -0.868655D-01 yy 0.228926D+02 0.339233D+01 0.377448D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.200571D+02 0.297215D+01 0.330696D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\Freq\RB3LYP\6-311+G(2d,p)\H4N2\ESSELMAN\13-Aug-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\H4N2 hydrazine conformer lone pairs at 60\\0,1\N,0.0075744 827,0.0894050016,0.013552742\N,-0.0075744826,0.0894050015,1.449193258\ H,0.922279122,-0.1575878421,1.7673664652\H,-0.241022755,1.0019321001,1 .8320461454\H,-0.9222791217,-0.1575878428,-0.3046204652\H,0.2410227541 ,1.0019321004,-0.3693001453\\Version=ES64L-G16RevC.01\State=1-A\HF=-11 1.9128263\RMSD=9.867e-10\RMSF=2.699e-05\ZeroPoint=0.0532549\Thermal=0. 0565243\ETot=-111.856302\HTot=-111.8553578\GTot=-111.8815242\Dipole=0. ,0.7901209,0.\DipoleDeriv=-0.2958868,0.1434049,0.1351528,0.1443725,-0. 2714016,-0.0076931,0.0641586,-0.1218238,-0.156409,-0.2958868,-0.143404 9,0.1351528,-0.1443725,-0.2714016,0.0076931,0.0641586,0.1218238,-0.156 409,0.0490776,0.0295228,-0.0786983,0.0165082,0.2506579,-0.0676774,-0.0 242163,-0.0401278,0.1182094,0.2468092,0.0424291,-0.0564544,0.0509419,0 .0207436,-0.1261054,-0.0399423,-0.0509311,0.0381997,0.0490776,-0.02952 28,-0.0786983,-0.0165082,0.2506579,0.0676774,-0.0242163,0.0401279,0.11 82094,0.2468092,-0.0424291,-0.0564544,-0.0509419,0.0207436,0.1261054,- 0.0399423,0.0509311,0.0381997\Polar=19.7970823,0.,20.0570685,0.5268477 ,0.,22.8925855\Quadrupole=0.2341542,-0.1668498,-0.0673044,0.,2.0257765 ,0.\PG=C02 [X(H4N2)]\NImag=0\\0.49037782,0.20110958,0.46702961,0.11952 106,-0.09654023,0.43879854,-0.06901437,-0.00156340,-0.01588884,0.49037 782,0.00156340,-0.07220462,-0.03706938,-0.20110958,0.46702961,-0.01588 884,0.03706938,-0.21962336,0.11952106,0.09654023,0.43879854,0.00460619 ,-0.00718218,0.00540798,-0.37306991,0.12090633,-0.11740713,0.37612402, -0.00505155,0.00034311,0.00234547,0.07726036,-0.05217124,0.00456403,-0 .10922713,0.06497100,-0.03770147,0.00475626,-0.02745817,-0.08481932,0. 01010890,-0.07233301,0.11169107,-0.01693744,0.10309998,-0.00074866,-0. 00285601,0.00536838,-0.05215107,0.06860166,0.00299856,-0.01002912,0.03 596010,0.01382925,0.06191982,-0.00751572,0.00707910,0.00696929,0.11284 535,-0.35007596,-0.12885888,-0.00478808,-0.01270375,-0.00180701,-0.100 44901,0.35256765,0.00561303,-0.03397362,-0.03120955,0.01327555,-0.0987 9711,-0.08817444,-0.00085971,0.01110147,0.00609814,-0.01963995,0.12408 581,0.11258744,-0.37306991,-0.12090633,-0.11740713,0.00460619,0.007182 18,0.00540798,0.00174650,-0.00122394,-0.00050003,0.00062231,0.00093288 ,0.00166783,0.37612402,-0.07726036,-0.05217124,-0.00456403,0.00505155, 0.00034311,-0.00234547,0.00122394,0.00093411,0.00243708,-0.00228217,-0 .00137324,-0.00136355,0.10922713,0.06497100,-0.08481932,-0.01010890,-0 .07233301,-0.03770147,-0.00475626,-0.02745817,-0.00050003,-0.00243708, -0.00747819,-0.00249948,-0.00144220,-0.00192874,0.11169107,0.01693744, 0.10309998,-0.05215107,-0.06860166,0.00299856,-0.00074866,0.00285601,0 .00536838,0.00062231,0.00228217,-0.00249948,0.00038672,-0.00102543,-0. 00005675,-0.01002912,-0.03596010,0.01382925,0.06191982,-0.11284535,-0. 35007596,0.12885888,0.00751572,0.00707910,-0.00696929,-0.00093288,-0.0 0137324,0.00144220,0.00102543,0.00450620,-0.00105299,0.00478808,-0.012 70375,0.00180701,0.10044901,0.35256765,0.01327555,0.09879711,-0.088174 44,0.00561303,0.03397362,-0.03120955,0.00166783,0.00136355,-0.00192874 ,-0.00005675,0.00105299,0.00262716,-0.00085971,-0.01110147,0.00609814, -0.01963995,-0.12408581,0.11258744\\0.00000686,0.00004033,-0.00005034, -0.00000686,0.00004033,0.00005034,0.00001507,-0.00001295,0.00002796,0. 00001639,-0.00002738,-0.00001245,-0.00001507,-0.00001295,-0.00002796,- 0.00001639,-0.00002738,0.00001245\\\@ The archive entry for this job was punched. NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 2 minutes 16.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 05:49:05 2026.