Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385430/Gau-26412.inp" -scrdir="/scratch/webmo-1704971/385430/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 26413. 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 5-Jun-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 2 -------------------------- 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 1.48248 B2 1.01866 B3 1.01866 B4 1.01866 B5 1.01866 A1 104.2787 A2 104.2787 A3 104.2787 A4 104.2787 D1 107.9066 D2 -47.9066 D3 60. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4825 estimate D2E/DX2 ! ! R2 R(1,5) 1.0187 estimate D2E/DX2 ! ! R3 R(1,6) 1.0187 estimate D2E/DX2 ! ! R4 R(2,3) 1.0187 estimate D2E/DX2 ! ! R5 R(2,4) 1.0187 estimate D2E/DX2 ! ! A1 A(2,1,5) 104.2787 estimate D2E/DX2 ! ! A2 A(2,1,6) 104.2787 estimate D2E/DX2 ! ! A3 A(5,1,6) 103.1754 estimate D2E/DX2 ! ! A4 A(1,2,3) 104.2787 estimate D2E/DX2 ! ! A5 A(1,2,4) 104.2787 estimate D2E/DX2 ! ! A6 A(3,2,4) 103.1754 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -47.9066 estimate D2E/DX2 ! ! D2 D(5,1,2,4) 60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 167.9066 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 1.482482 3 1 0 0.987191 0.000000 1.733723 4 1 0 -0.303528 0.939370 1.733723 5 1 0 0.661755 0.732548 -0.251241 6 1 0 0.493595 -0.854932 -0.251241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.482482 0.000000 3 H 1.995079 1.018660 0.000000 4 H 1.995079 1.018660 1.596362 0.000000 5 H 1.018660 1.995079 2.140705 2.216896 0.000000 6 H 1.018660 1.995079 2.216896 2.791955 1.596362 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 0.741241 -0.111796 2 7 0 -0.000000 -0.741241 -0.111796 3 1 0 0.400792 -0.992482 0.790375 4 1 0 -0.981699 -0.992482 -0.007806 5 1 0 -0.400792 0.992482 0.790375 6 1 0 0.981699 0.992482 -0.007806 --------------------------------------------------------------------- Rotational constants (GHZ): 135.7941766 24.0987317 23.3702469 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 41.0401383954 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= 3.48D-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) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (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) = -111.905746711 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0037 ********************************************************************** 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) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.32975 -14.32965 -0.95457 -0.76077 -0.51042 Alpha occ. eigenvalues -- -0.48678 -0.43978 -0.29700 -0.25325 Alpha virt. eigenvalues -- 0.00162 0.03075 0.07038 0.09433 0.11835 Alpha virt. eigenvalues -- 0.12621 0.13295 0.14395 0.15988 0.18480 Alpha virt. eigenvalues -- 0.20587 0.23917 0.25221 0.48647 0.48932 Alpha virt. eigenvalues -- 0.57719 0.60090 0.69140 0.69554 0.71595 Alpha virt. eigenvalues -- 0.73910 0.74214 0.78988 0.85775 0.87400 Alpha virt. eigenvalues -- 0.92233 0.97645 1.13354 1.27814 1.34824 Alpha virt. eigenvalues -- 1.39895 1.39932 1.47426 1.58742 1.63316 Alpha virt. eigenvalues -- 1.65574 1.81474 1.88800 1.97054 1.97315 Alpha virt. eigenvalues -- 2.06187 2.16357 2.25881 2.45112 2.48442 Alpha virt. eigenvalues -- 2.54210 2.54500 2.61763 2.68045 2.76645 Alpha virt. eigenvalues -- 2.90253 3.68500 4.12271 4.13659 4.53834 Alpha virt. eigenvalues -- 4.59079 4.79068 4.88345 4.90240 4.91694 Alpha virt. eigenvalues -- 4.99111 5.05956 5.12249 5.19703 5.21182 Alpha virt. eigenvalues -- 5.21534 5.22140 35.50890 35.59353 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.867559 -0.114376 -0.112321 -0.044848 0.449064 0.396390 2 N -0.114376 6.867559 0.449064 0.396390 -0.112321 -0.044848 3 H -0.112321 0.449064 0.523019 -0.062929 -0.001976 -0.003340 4 H -0.044848 0.396390 -0.062929 0.474151 -0.003340 0.007589 5 H 0.449064 -0.112321 -0.001976 -0.003340 0.523019 -0.062929 6 H 0.396390 -0.044848 -0.003340 0.007589 -0.062929 0.474151 Mulliken charges: 1 1 N -0.441469 2 N -0.441469 3 H 0.208483 4 H 0.232986 5 H 0.208483 6 H 0.232986 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): = 84.8418 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= 2.8509 Tot= 2.8509 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7261 YY= -14.5187 ZZ= -14.3552 XY= 2.2733 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8072 YY= -0.9854 ZZ= -0.8218 XY= 2.2733 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.5700 XYY= 0.0000 XXY= 0.0000 XXZ= 0.9905 XZZ= 0.0000 YZZ= -0.0000 YYZ= 4.4817 XYZ= -1.6917 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -18.5843 YYYY= -70.5560 ZZZZ= -21.7050 XXXY= 1.6407 XXXZ= 0.0000 YYYX= 1.8314 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -13.2224 XXZZ= -7.1792 YYZZ= -16.2174 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.9066 N-N= 4.104013839536D+01 E-N=-3.437573848083D+02 KE= 1.114901713078D+02 Symmetry A KE= 5.719802215589D+01 Symmetry B KE= 5.429214915189D+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 0.007158529 0.003360724 0.009406273 2 7 0.007292492 0.003059177 -0.009406273 3 1 0.000632624 -0.002532453 0.010004555 4 1 -0.006837905 -0.002974006 0.001419343 5 1 -0.001455141 0.002167048 -0.010004555 6 1 -0.006790599 -0.003080490 -0.001419343 ------------------------------------------------------------------- Cartesian Forces: Max 0.010004555 RMS 0.005921128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018624502 RMS 0.007772264 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 0.34287 R2 0.00000 0.44553 R3 0.00000 0.00000 0.44553 R4 0.00000 0.00000 0.00000 0.44553 R5 0.00000 0.00000 0.00000 0.00000 0.44553 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 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.06715 0.06715 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.34287 0.44553 0.44553 Eigenvalues --- 0.44553 0.44553 RFO step: Lambda=-8.82186667D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10897574 RMS(Int)= 0.02666322 Iteration 2 RMS(Cart)= 0.01989548 RMS(Int)= 0.00321233 Iteration 3 RMS(Cart)= 0.00051077 RMS(Int)= 0.00317154 Iteration 4 RMS(Cart)= 0.00000145 RMS(Int)= 0.00317154 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00317154 ClnCor: largest displacement from symmetrization is 4.55D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80148 0.00202 0.00000 0.00574 0.00574 2.80722 R2 1.92499 0.00308 0.00000 0.00678 0.00678 1.93177 R3 1.92499 -0.00035 0.00000 -0.00078 -0.00078 1.92421 R4 1.92499 0.00308 0.00000 0.00678 0.00678 1.93177 R5 1.92499 -0.00035 0.00000 -0.00078 -0.00078 1.92421 A1 1.82001 0.01862 0.00000 0.12542 0.12291 1.94292 A2 1.82001 0.00325 0.00000 0.03437 0.03154 1.85154 A3 1.80075 0.00081 0.00000 0.05185 0.04588 1.84663 A4 1.82001 0.01862 0.00000 0.12542 0.12291 1.94292 A5 1.82001 0.00325 0.00000 0.03437 0.03154 1.85154 A6 1.80075 0.00081 0.00000 0.05185 0.04588 1.84663 D1 -0.83613 -0.00626 0.00000 0.09263 0.08758 -0.74855 D2 1.04720 0.00228 0.00000 0.20500 0.20500 1.25219 D3 1.04720 0.00228 0.00000 0.20500 0.20500 1.25219 D4 2.93052 0.01082 0.00000 0.31737 0.32242 -3.03025 Item Value Threshold Converged? Maximum Force 0.018625 0.000450 NO RMS Force 0.007772 0.000300 NO Maximum Displacement 0.218969 0.001800 NO RMS Displacement 0.125061 0.001200 NO Predicted change in Energy=-5.622077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.047948 0.035130 -0.001410 2 7 0 0.058209 0.012031 1.483892 3 1 0 1.012127 0.047984 1.849596 4 1 0 -0.386136 0.878146 1.782602 5 1 0 0.714077 0.718886 -0.367114 6 1 0 0.392788 -0.875191 -0.300120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.485518 0.000000 3 H 2.087111 1.022248 0.000000 4 H 2.020348 1.018246 1.627512 0.000000 5 H 1.022248 2.087111 2.335112 2.420147 0.000000 6 H 1.018246 2.020348 2.420147 2.831721 1.627512 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 0.742759 -0.092435 2 7 0 -0.000000 -0.742759 -0.092435 3 1 0 0.348152 -1.114440 0.793924 4 1 0 -0.976865 -1.024889 -0.146877 5 1 0 -0.348152 1.114440 0.793924 6 1 0 0.976865 1.024889 -0.146877 --------------------------------------------------------------------- Rotational constants (GHZ): 140.9850400 23.3344669 22.7247558 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 40.6956090044 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= 4.36D-04 NBF= 39 39 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 39 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385430/Gau-26413.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999990 -0.000000 0.000000 0.004559 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) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (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) = -111.910393381 A.U. after 10 cycles NFock= 10 Conv=0.29D-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 0.004715780 -0.000282759 0.016421373 2 7 0.002951359 0.003688904 -0.016421373 3 1 -0.000705520 0.000015136 -0.002900615 4 1 -0.002259324 -0.003673685 -0.001945827 5 1 -0.000461708 -0.000533680 0.002900615 6 1 -0.004240587 0.000786084 0.001945827 ------------------------------------------------------------------- Cartesian Forces: Max 0.016421373 RMS 0.005993314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021265305 RMS 0.005941681 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= -4.65D-03 DEPred=-5.62D-03 R= 8.27D-01 TightC=F SS= 1.41D+00 RLast= 4.82D-01 DXNew= 5.0454D-01 1.4456D+00 Trust test= 8.27D-01 RLast= 4.82D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.41030 R2 0.01302 0.44695 R3 0.00699 0.00158 0.44620 R4 0.01302 0.00142 0.00158 0.44695 R5 0.00699 0.00158 0.00068 0.00158 0.44620 A1 0.05873 0.00391 0.00764 0.00391 0.00764 A2 0.01078 0.00012 0.00153 0.00012 0.00153 A3 -0.00815 -0.00471 -0.00019 -0.00471 -0.00019 A4 0.05873 0.00391 0.00764 0.00391 0.00764 A5 0.01078 0.00012 0.00153 0.00012 0.00153 A6 -0.00815 -0.00471 -0.00019 -0.00471 -0.00019 D1 -0.02034 -0.00426 -0.00204 -0.00426 -0.00204 D2 0.00153 0.00012 0.00020 0.00012 0.00020 D3 0.00153 0.00012 0.00020 0.00012 0.00020 D4 0.02341 0.00450 0.00243 0.00450 0.00243 A1 A2 A3 A4 A5 A1 0.16068 A2 -0.00392 0.15822 A3 -0.02840 -0.00692 0.15199 A4 0.00068 -0.00392 -0.02840 0.16068 A5 -0.00392 -0.00178 -0.00692 -0.00392 0.15822 A6 -0.02840 -0.00692 -0.00801 -0.02840 -0.00692 D1 -0.01995 -0.00384 0.00151 -0.01995 -0.00384 D2 0.00014 -0.00007 -0.00069 0.00014 -0.00007 D3 0.00014 -0.00007 -0.00069 0.00014 -0.00007 D4 0.02022 0.00370 -0.00290 0.02022 0.00370 A6 D1 D2 D3 D4 A6 0.15199 D1 0.00151 0.00834 D2 -0.00069 -0.00052 0.00231 D3 -0.00069 -0.00052 0.00001 0.00231 D4 -0.00290 -0.00707 0.00053 0.00053 0.01043 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05331 0.05557 0.15464 0.16000 Eigenvalues --- 0.16000 0.17655 0.42080 0.44458 0.44553 Eigenvalues --- 0.44553 0.47326 RFO step: Lambda=-3.89338245D-03 EMin= 2.29942528D-03 Quartic linear search produced a step of 0.11805. Iteration 1 RMS(Cart)= 0.08637312 RMS(Int)= 0.06463254 Iteration 2 RMS(Cart)= 0.05387187 RMS(Int)= 0.00213054 Iteration 3 RMS(Cart)= 0.00194081 RMS(Int)= 0.00046376 Iteration 4 RMS(Cart)= 0.00000111 RMS(Int)= 0.00046376 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046376 ClnCor: largest displacement from symmetrization is 2.91D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80722 -0.02127 0.00068 -0.06088 -0.06021 2.74702 R2 1.93177 -0.00170 0.00080 -0.00329 -0.00249 1.92928 R3 1.92421 -0.00271 -0.00009 -0.00608 -0.00617 1.91803 R4 1.93177 -0.00170 0.00080 -0.00329 -0.00249 1.92928 R5 1.92421 -0.00271 -0.00009 -0.00608 -0.00617 1.91803 A1 1.94292 -0.00356 0.01451 -0.01004 0.00408 1.94700 A2 1.85154 -0.00097 0.00372 -0.00043 0.00287 1.85441 A3 1.84663 0.00282 0.00542 0.02727 0.03182 1.87845 A4 1.94292 -0.00356 0.01451 -0.01004 0.00408 1.94700 A5 1.85154 -0.00097 0.00372 -0.00043 0.00287 1.85441 A6 1.84663 0.00282 0.00542 0.02727 0.03182 1.87845 D1 -0.74855 0.00068 0.01034 0.27084 0.28045 -0.46810 D2 1.25219 0.00170 0.02420 0.29786 0.32206 1.57426 D3 1.25219 0.00170 0.02420 0.29786 0.32206 1.57426 D4 -3.03025 0.00273 0.03806 0.32489 0.36367 -2.66657 Item Value Threshold Converged? Maximum Force 0.021265 0.000450 NO RMS Force 0.005942 0.000300 NO Maximum Displacement 0.270643 0.001800 NO RMS Displacement 0.137384 0.001200 NO Predicted change in Energy=-2.566122D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.080642 0.074462 0.015270 2 7 0 0.109313 0.009926 1.467212 3 1 0 1.050106 0.167254 1.831155 4 1 0 -0.478659 0.768725 1.796903 5 1 0 0.828041 0.667117 -0.348673 6 1 0 0.249570 -0.870499 -0.314421 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.453658 0.000000 3 H 2.060560 1.020931 0.000000 4 H 1.992244 1.014979 1.643187 0.000000 5 H 1.020931 2.060560 2.247404 2.514217 0.000000 6 H 1.014979 1.992244 2.514217 2.770390 1.643187 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 0.726829 -0.077153 2 7 0 -0.000000 -0.726829 -0.077153 3 1 0 0.220215 -1.101913 0.846491 4 1 0 -0.947076 -1.010847 -0.306420 5 1 0 -0.220215 1.101913 0.846491 6 1 0 0.947076 1.010847 -0.306420 --------------------------------------------------------------------- Rotational constants (GHZ): 142.2961921 23.8554849 23.8298188 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 41.1988154816 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= 4.29D-04 NBF= 39 39 NBsUse= 78 1.00D-06 EigRej= -1.00D+00 NBFU= 39 39 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385430/Gau-26413.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999963 -0.000000 -0.000000 0.008616 Ang= 0.99 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) (B) (A) (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) = -111.912619772 A.U. after 11 cycles NFock= 11 Conv=0.49D-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 0.003537346 -0.001516706 0.005872746 2 7 0.001245752 0.003641609 -0.005872746 3 1 -0.002630111 -0.000523468 -0.001022811 4 1 0.000497134 -0.001121022 0.001014512 5 1 -0.002151513 -0.001600780 0.001022811 6 1 -0.000498608 0.001120367 -0.001014512 ------------------------------------------------------------------- Cartesian Forces: Max 0.005872746 RMS 0.002583561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005980314 RMS 0.002100714 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 2 3 DE= -2.23D-03 DEPred=-2.57D-03 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 6.51D-01 DXNew= 8.4853D-01 1.9538D+00 Trust test= 8.68D-01 RLast= 6.51D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.29610 R2 -0.00741 0.44620 R3 -0.00781 -0.00102 0.44428 R4 -0.00741 0.00067 -0.00102 0.44620 R5 -0.00781 -0.00102 -0.00124 -0.00102 0.44428 A1 0.04832 0.00059 0.00626 0.00059 0.00626 A2 0.02245 -0.00142 0.00298 -0.00142 0.00298 A3 0.00951 -0.00086 0.00211 -0.00086 0.00211 A4 0.04832 0.00059 0.00626 0.00059 0.00626 A5 0.02245 -0.00142 0.00298 -0.00142 0.00298 A6 0.00951 -0.00086 0.00211 -0.00086 0.00211 D1 -0.02111 -0.00334 -0.00212 -0.00334 -0.00212 D2 -0.00035 0.00117 -0.00002 0.00117 -0.00002 D3 -0.00035 0.00117 -0.00002 0.00117 -0.00002 D4 0.02041 0.00568 0.00207 0.00568 0.00207 A1 A2 A3 A4 A5 A1 0.16047 A2 -0.00102 0.16157 A3 -0.02714 -0.00959 0.14942 A4 0.00047 -0.00102 -0.02714 0.16047 A5 -0.00102 0.00157 -0.00959 -0.00102 0.16157 A6 -0.02714 -0.00959 -0.01058 -0.02714 -0.00959 D1 -0.02055 -0.00508 0.00188 -0.02055 -0.00508 D2 -0.00073 -0.00162 -0.00007 -0.00073 -0.00162 D3 -0.00073 -0.00162 -0.00007 -0.00073 -0.00162 D4 0.01908 0.00185 -0.00203 0.01908 0.00185 A6 D1 D2 D3 D4 A6 0.14942 D1 0.00188 0.00871 D2 -0.00007 -0.00003 0.00294 D3 -0.00007 -0.00003 0.00064 0.00294 D4 -0.00203 -0.00646 0.00130 0.00130 0.01137 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00473 0.04491 0.05374 0.15708 0.16000 Eigenvalues --- 0.16000 0.17830 0.33474 0.44371 0.44553 Eigenvalues --- 0.44553 0.44812 RFO step: Lambda=-2.93583236D-04 EMin= 4.73148875D-03 Quartic linear search produced a step of 0.14381. Iteration 1 RMS(Cart)= 0.01337678 RMS(Int)= 0.00028912 Iteration 2 RMS(Cart)= 0.00027063 RMS(Int)= 0.00015463 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00015463 ClnCor: largest displacement from symmetrization is 1.90D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74702 -0.00598 -0.00866 -0.02199 -0.03065 2.71637 R2 1.92928 -0.00287 -0.00036 -0.00718 -0.00753 1.92175 R3 1.91803 -0.00080 -0.00089 -0.00232 -0.00321 1.91483 R4 1.92928 -0.00287 -0.00036 -0.00718 -0.00753 1.92175 R5 1.91803 -0.00080 -0.00089 -0.00232 -0.00321 1.91483 A1 1.94700 -0.00020 0.00059 0.00641 0.00686 1.95386 A2 1.85441 0.00236 0.00041 0.02087 0.02114 1.87555 A3 1.87845 -0.00047 0.00458 0.00516 0.00944 1.88789 A4 1.94700 -0.00020 0.00059 0.00641 0.00686 1.95386 A5 1.85441 0.00236 0.00041 0.02087 0.02114 1.87555 A6 1.87845 -0.00047 0.00458 0.00516 0.00944 1.88789 D1 -0.46810 -0.00063 0.04033 -0.05033 -0.01023 -0.47833 D2 1.57426 0.00009 0.04632 -0.02840 0.01792 1.59217 D3 1.57426 0.00009 0.04632 -0.02840 0.01792 1.59217 D4 -2.66657 0.00081 0.05230 -0.00648 0.04606 -2.62051 Item Value Threshold Converged? Maximum Force 0.005980 0.000450 NO RMS Force 0.002101 0.000300 NO Maximum Displacement 0.022683 0.001800 NO RMS Displacement 0.013361 0.001200 NO Predicted change in Energy=-1.870108D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.091288 0.072653 0.023120 2 7 0 0.115106 0.019039 1.459362 3 1 0 1.049514 0.172878 1.830025 4 1 0 -0.486278 0.759431 1.801267 5 1 0 0.831817 0.662908 -0.347543 6 1 0 0.237566 -0.869922 -0.318785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.437440 0.000000 3 H 2.047718 1.016944 0.000000 4 H 1.991746 1.013283 1.644241 0.000000 5 H 1.016944 2.047718 2.242616 2.522712 0.000000 6 H 1.013283 1.991746 2.522712 2.770083 1.644241 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 0.718720 -0.074155 2 7 0 -0.000000 -0.718720 -0.074155 3 1 0 0.223445 -1.098819 0.842236 4 1 0 -0.933972 -1.022759 -0.323152 5 1 0 -0.223445 1.098819 0.842236 6 1 0 0.933972 1.022759 -0.323152 --------------------------------------------------------------------- Rotational constants (GHZ): 144.3295830 24.2180632 24.1939728 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 41.4629137461 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-1704971/385430/Gau-26413.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999998 -0.000000 -0.000000 -0.002104 Ang= -0.24 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) (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) (A) (B) (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) = -111.912817879 A.U. after 9 cycles NFock= 9 Conv=0.80D-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 0.000234600 -0.000111117 0.000619443 2 7 0.000074807 0.000248572 -0.000619443 3 1 -0.000323794 -0.000032864 0.000403676 4 1 0.000119802 0.000075083 0.000407551 5 1 -0.000241439 -0.000218242 -0.000403676 6 1 0.000136024 0.000038568 -0.000407551 ------------------------------------------------------------------- Cartesian Forces: Max 0.000619443 RMS 0.000317291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000735178 RMS 0.000383292 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 3 4 DE= -1.98D-04 DEPred=-1.87D-04 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 7.15D-02 DXNew= 1.4270D+00 2.1440D-01 Trust test= 1.06D+00 RLast= 7.15D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.30835 R2 -0.00583 0.44507 R3 -0.00444 -0.00004 0.44500 R4 -0.00583 -0.00046 -0.00004 0.44507 R5 -0.00444 -0.00004 -0.00053 -0.00004 0.44500 A1 0.06663 0.00871 0.00897 0.00871 0.00897 A2 0.03303 0.00493 0.00386 0.00493 0.00386 A3 0.01203 0.00033 0.00245 0.00033 0.00245 A4 0.06663 0.00871 0.00897 0.00871 0.00897 A5 0.03303 0.00493 0.00386 0.00493 0.00386 A6 0.01203 0.00033 0.00245 0.00033 0.00245 D1 -0.01639 -0.00135 -0.00138 -0.00135 -0.00138 D2 -0.00223 0.00037 -0.00031 0.00037 -0.00031 D3 -0.00223 0.00037 -0.00031 0.00037 -0.00031 D4 0.01194 0.00208 0.00075 0.00208 0.00075 A1 A2 A3 A4 A5 A1 0.16303 A2 -0.00670 0.15210 A3 -0.02711 -0.01064 0.14938 A4 0.00303 -0.00670 -0.02711 0.16303 A5 -0.00670 -0.00790 -0.01064 -0.00670 0.15210 A6 -0.02711 -0.01064 -0.01062 -0.02711 -0.01064 D1 -0.01945 -0.00616 0.00196 -0.01945 -0.00616 D2 -0.00112 -0.00114 -0.00009 -0.00112 -0.00114 D3 -0.00112 -0.00114 -0.00009 -0.00112 -0.00114 D4 0.01720 0.00388 -0.00215 0.01720 0.00388 A6 D1 D2 D3 D4 A6 0.14938 D1 0.00196 0.00910 D2 -0.00009 -0.00017 0.00299 D3 -0.00009 -0.00017 0.00069 0.00299 D4 -0.00215 -0.00714 0.00155 0.00155 0.01254 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00491 0.04209 0.05113 0.15294 0.16000 Eigenvalues --- 0.16000 0.16174 0.36225 0.44464 0.44553 Eigenvalues --- 0.44553 0.44695 RFO step: Lambda=-1.21652159D-05 EMin= 4.91067447D-03 Quartic linear search produced a step of 0.07775. Iteration 1 RMS(Cart)= 0.00473690 RMS(Int)= 0.00002899 Iteration 2 RMS(Cart)= 0.00001883 RMS(Int)= 0.00002000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002000 ClnCor: largest displacement from symmetrization is 1.23D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71637 0.00018 -0.00238 -0.00041 -0.00279 2.71357 R2 1.92175 -0.00016 -0.00059 -0.00006 -0.00065 1.92110 R3 1.91483 0.00012 -0.00025 0.00021 -0.00004 1.91479 R4 1.92175 -0.00016 -0.00059 -0.00006 -0.00065 1.92110 R5 1.91483 0.00012 -0.00025 0.00021 -0.00004 1.91479 A1 1.95386 0.00074 0.00053 0.00397 0.00448 1.95834 A2 1.87555 0.00051 0.00164 0.00225 0.00388 1.87942 A3 1.88789 -0.00045 0.00073 -0.00141 -0.00072 1.88718 A4 1.95386 0.00074 0.00053 0.00397 0.00448 1.95834 A5 1.87555 0.00051 0.00164 0.00225 0.00388 1.87942 A6 1.88789 -0.00045 0.00073 -0.00141 -0.00072 1.88718 D1 -0.47833 -0.00025 -0.00080 -0.01203 -0.01285 -0.49118 D2 1.59217 -0.00005 0.00139 -0.01004 -0.00865 1.58353 D3 1.59217 -0.00005 0.00139 -0.01004 -0.00865 1.58353 D4 -2.62051 0.00015 0.00358 -0.00805 -0.00444 -2.62495 Item Value Threshold Converged? Maximum Force 0.000735 0.000450 NO RMS Force 0.000383 0.000300 NO Maximum Displacement 0.007602 0.001800 NO RMS Displacement 0.004743 0.001200 NO Predicted change in Energy=-7.096938D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.092295 0.071241 0.023792 2 7 0 0.114734 0.020732 1.458690 3 1 0 1.047912 0.168904 1.833790 4 1 0 -0.484486 0.762123 1.802164 5 1 0 0.827794 0.664383 -0.351308 6 1 0 0.240765 -0.870397 -0.319682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.435961 0.000000 3 H 2.049105 1.016600 0.000000 4 H 1.993138 1.013262 1.643518 0.000000 5 H 1.016600 2.049105 2.251356 2.523702 0.000000 6 H 1.013262 1.993138 2.523702 2.773687 1.643518 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 0.717981 -0.074039 2 7 0 -0.000000 -0.717981 -0.074039 3 1 0 0.228835 -1.102173 0.838927 4 1 0 -0.933356 -1.025759 -0.320653 5 1 0 -0.228835 1.102173 0.838927 6 1 0 0.933356 1.025759 -0.320653 --------------------------------------------------------------------- Rotational constants (GHZ): 144.7751362 24.2179330 24.2157383 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 41.4780128597 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-1704971/385430/Gau-26413.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000633 Ang= -0.07 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) = -111.912825983 A.U. after 8 cycles NFock= 8 Conv=0.14D-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 -0.000088556 -0.000036698 0.000181736 2 7 -0.000086595 -0.000041113 -0.000181736 3 1 0.000117611 0.000001508 0.000146540 4 1 -0.000031949 0.000041705 0.000041224 5 1 0.000079958 0.000086263 -0.000146540 6 1 0.000009530 -0.000051665 -0.000041224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181736 RMS 0.000095443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000162235 RMS 0.000089556 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 3 4 5 DE= -8.10D-06 DEPred=-7.10D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 1.4270D+00 6.1065D-02 Trust test= 1.14D+00 RLast= 2.04D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.30851 R2 -0.00529 0.45403 R3 -0.00434 0.00063 0.44452 R4 -0.00529 0.00851 0.00063 0.45403 R5 -0.00434 0.00063 -0.00100 0.00063 0.44452 A1 0.06652 0.00303 0.00596 0.00303 0.00596 A2 0.03264 -0.00344 0.00165 -0.00344 0.00165 A3 0.01218 0.00524 0.00445 0.00524 0.00445 A4 0.06652 0.00303 0.00596 0.00303 0.00596 A5 0.03264 -0.00344 0.00165 -0.00344 0.00165 A6 0.01218 0.00524 0.00445 0.00524 0.00445 D1 -0.01635 0.00057 -0.00018 0.00057 -0.00018 D2 -0.00222 0.00077 -0.00012 0.00077 -0.00012 D3 -0.00222 0.00077 -0.00012 0.00077 -0.00012 D4 0.01191 0.00098 -0.00006 0.00098 -0.00006 A1 A2 A3 A4 A5 A1 0.15384 A2 -0.00922 0.15512 A3 -0.02215 -0.01029 0.14699 A4 -0.00616 -0.00922 -0.02215 0.15384 A5 -0.00922 -0.00488 -0.01029 -0.00922 0.15512 A6 -0.02215 -0.01029 -0.01301 -0.02215 -0.01029 D1 -0.01546 -0.00477 -0.00027 -0.01546 -0.00477 D2 -0.00058 -0.00103 -0.00038 -0.00058 -0.00103 D3 -0.00058 -0.00103 -0.00038 -0.00058 -0.00103 D4 0.01430 0.00271 -0.00048 0.01430 0.00271 A6 D1 D2 D3 D4 A6 0.14699 D1 -0.00027 0.00739 D2 -0.00038 -0.00041 0.00296 D3 -0.00038 -0.00041 0.00066 0.00296 D4 -0.00048 -0.00591 0.00173 0.00173 0.01166 ITU= 1 1 1 1 0 Eigenvalues --- 0.00476 0.03970 0.05048 0.14388 0.16000 Eigenvalues --- 0.16000 0.16134 0.35578 0.44382 0.44553 Eigenvalues --- 0.44553 0.46360 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-6.74704542D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.21586 -0.21586 Iteration 1 RMS(Cart)= 0.00117097 RMS(Int)= 0.00000264 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000231 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000231 ClnCor: largest displacement from symmetrization is 5.65D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71357 0.00001 -0.00060 -0.00017 -0.00078 2.71280 R2 1.92110 0.00016 -0.00014 0.00048 0.00034 1.92143 R3 1.91479 0.00006 -0.00001 0.00010 0.00009 1.91488 R4 1.92110 0.00016 -0.00014 0.00048 0.00034 1.92143 R5 1.91479 0.00006 -0.00001 0.00010 0.00009 1.91488 A1 1.95834 0.00016 0.00097 0.00029 0.00126 1.95960 A2 1.87942 0.00002 0.00084 -0.00045 0.00039 1.87981 A3 1.88718 -0.00005 -0.00015 0.00037 0.00021 1.88739 A4 1.95834 0.00016 0.00097 0.00029 0.00126 1.95960 A5 1.87942 0.00002 0.00084 -0.00045 0.00039 1.87981 A6 1.88718 -0.00005 -0.00015 0.00037 0.00021 1.88739 D1 -0.49118 -0.00005 -0.00277 -0.00030 -0.00308 -0.49426 D2 1.58353 -0.00001 -0.00187 0.00004 -0.00183 1.58170 D3 1.58353 -0.00001 -0.00187 0.00004 -0.00183 1.58170 D4 -2.62495 0.00004 -0.00096 0.00038 -0.00058 -2.62553 Item Value Threshold Converged? Maximum Force 0.000162 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.002072 0.001800 NO RMS Displacement 0.001171 0.001200 YES Predicted change in Energy=-3.373817D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.092521 0.071038 0.023987 2 7 0 0.114735 0.021036 1.458495 3 1 0 1.047808 0.167812 1.834886 4 1 0 -0.484267 0.762649 1.802011 5 1 0 0.826914 0.665037 -0.352404 6 1 0 0.241302 -0.870587 -0.319529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.435551 0.000000 3 H 2.049705 1.016779 0.000000 4 H 1.993083 1.013310 1.643826 0.000000 5 H 1.016779 2.049705 2.253944 2.523931 0.000000 6 H 1.013310 1.993083 2.523931 2.773958 1.643826 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 0.717775 -0.073998 2 7 0 0.000000 -0.717775 -0.073998 3 1 0 0.230161 -1.103219 0.838306 4 1 0 -0.933357 -1.025941 -0.320323 5 1 0 -0.230161 1.103219 0.838306 6 1 0 0.933357 1.025941 -0.320323 --------------------------------------------------------------------- Rotational constants (GHZ): 144.8147062 24.2226922 24.2198163 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 41.4801489853 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-1704971/385430/Gau-26413.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000102 Ang= -0.01 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) = -111.912826307 A.U. after 7 cycles NFock= 7 Conv=0.17D-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 -0.000014689 -0.000026743 -0.000022602 2 7 -0.000029692 0.000007027 0.000022602 3 1 0.000016298 0.000009399 0.000007860 4 1 0.000006076 0.000000046 0.000017806 5 1 0.000017899 0.000005793 -0.000007860 6 1 0.000004107 0.000004478 -0.000017806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029692 RMS 0.000015676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000047487 RMS 0.000018082 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 3 4 5 6 DE= -3.24D-07 DEPred=-3.37D-07 R= 9.62D-01 Trust test= 9.62D-01 RLast= 4.57D-03 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.31309 R2 -0.01793 0.44299 R3 -0.00880 -0.00284 0.44368 R4 -0.01793 -0.00253 -0.00284 0.44299 R5 -0.00880 -0.00284 -0.00185 -0.00284 0.44368 A1 0.05676 -0.00346 0.00488 -0.00346 0.00488 A2 0.03561 -0.00733 -0.00033 -0.00733 -0.00033 A3 0.01431 0.00794 0.00514 0.00794 0.00514 A4 0.05676 -0.00346 0.00488 -0.00346 0.00488 A5 0.03561 -0.00733 -0.00033 -0.00733 -0.00033 A6 0.01431 0.00794 0.00514 0.00794 0.00514 D1 -0.01207 0.00113 -0.00040 0.00113 -0.00040 D2 -0.00179 0.00104 -0.00012 0.00104 -0.00012 D3 -0.00179 0.00104 -0.00012 0.00104 -0.00012 D4 0.00850 0.00096 0.00017 0.00096 0.00017 A1 A2 A3 A4 A5 A1 0.15338 A2 -0.01626 0.15154 A3 -0.02088 -0.00808 0.14631 A4 -0.00662 -0.01626 -0.02088 0.15338 A5 -0.01626 -0.00846 -0.00808 -0.01626 0.15154 A6 -0.02088 -0.00808 -0.01369 -0.02088 -0.00808 D1 -0.01677 -0.00249 -0.00033 -0.01677 -0.00249 D2 -0.00076 -0.00080 -0.00037 -0.00076 -0.00080 D3 -0.00076 -0.00080 -0.00037 -0.00076 -0.00080 D4 0.01524 0.00090 -0.00040 0.01524 0.00090 A6 D1 D2 D3 D4 A6 0.14631 D1 -0.00033 0.00845 D2 -0.00037 -0.00030 0.00298 D3 -0.00037 -0.00030 0.00068 0.00298 D4 -0.00040 -0.00675 0.00165 0.00165 0.01235 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00490 0.04120 0.05034 0.13601 0.16000 Eigenvalues --- 0.16000 0.17229 0.33880 0.44257 0.44553 Eigenvalues --- 0.44553 0.45065 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-1.75287207D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.78943 0.23578 -0.02521 Iteration 1 RMS(Cart)= 0.00016651 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 1.60D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71280 0.00005 0.00009 0.00008 0.00017 2.71297 R2 1.92143 0.00002 -0.00009 0.00014 0.00005 1.92149 R3 1.91488 0.00000 -0.00002 0.00003 0.00001 1.91489 R4 1.92143 0.00002 -0.00009 0.00014 0.00005 1.92149 R5 1.91488 0.00000 -0.00002 0.00003 0.00001 1.91489 A1 1.95960 -0.00000 -0.00015 0.00008 -0.00007 1.95953 A2 1.87981 0.00003 0.00002 0.00010 0.00012 1.87993 A3 1.88739 -0.00001 -0.00006 -0.00005 -0.00011 1.88727 A4 1.95960 -0.00000 -0.00015 0.00008 -0.00007 1.95953 A5 1.87981 0.00003 0.00002 0.00010 0.00012 1.87993 A6 1.88739 -0.00001 -0.00006 -0.00005 -0.00011 1.88727 D1 -0.49426 0.00000 0.00032 0.00001 0.00033 -0.49393 D2 1.58170 0.00000 0.00017 0.00006 0.00022 1.58192 D3 1.58170 0.00000 0.00017 0.00006 0.00022 1.58192 D4 -2.62553 0.00000 0.00001 0.00011 0.00012 -2.62542 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000320 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-1.135532D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4356 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0168 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0133 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0168 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0133 -DE/DX = 0.0 ! ! A1 A(2,1,5) 112.2769 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.7051 -DE/DX = 0.0 ! ! A3 A(5,1,6) 108.1393 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.2769 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.7051 -DE/DX = 0.0 ! ! A6 A(3,2,4) 108.1393 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -28.3188 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 90.6246 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 90.6246 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -150.432 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.092521 0.071038 0.023987 2 7 0 0.114735 0.021036 1.458495 3 1 0 1.047808 0.167812 1.834886 4 1 0 -0.484267 0.762649 1.802011 5 1 0 0.826914 0.665037 -0.352404 6 1 0 0.241302 -0.870587 -0.319529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.435551 0.000000 3 H 2.049705 1.016779 0.000000 4 H 1.993083 1.013310 1.643826 0.000000 5 H 1.016779 2.049705 2.253944 2.523931 0.000000 6 H 1.013310 1.993083 2.523931 2.773958 1.643826 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 0.717775 -0.073998 2 7 0 -0.000000 -0.717775 -0.073998 3 1 0 0.230161 -1.103219 0.838306 4 1 0 -0.933357 -1.025941 -0.320323 5 1 0 -0.230161 1.103219 0.838306 6 1 0 0.933357 1.025941 -0.320323 --------------------------------------------------------------------- Rotational constants (GHZ): 144.8147062 24.2226922 24.2198163 ********************************************************************** 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 -- -14.32372 -14.32359 -0.95216 -0.75578 -0.50892 Alpha occ. eigenvalues -- -0.49526 -0.45979 -0.26404 -0.25832 Alpha virt. eigenvalues -- 0.01463 0.03225 0.07578 0.08646 0.12253 Alpha virt. eigenvalues -- 0.12705 0.13611 0.14580 0.16775 0.20898 Alpha virt. eigenvalues -- 0.21840 0.23175 0.23872 0.49306 0.52853 Alpha virt. eigenvalues -- 0.56773 0.59252 0.68113 0.69729 0.71938 Alpha virt. eigenvalues -- 0.74889 0.75223 0.76177 0.86227 0.86822 Alpha virt. eigenvalues -- 0.90573 1.02219 1.22948 1.27227 1.31230 Alpha virt. eigenvalues -- 1.38974 1.41877 1.50659 1.61368 1.63756 Alpha virt. eigenvalues -- 1.67911 1.79105 1.85008 1.92880 2.06946 Alpha virt. eigenvalues -- 2.12370 2.22130 2.35845 2.41861 2.42614 Alpha virt. eigenvalues -- 2.52556 2.54488 2.58901 2.74264 2.80191 Alpha virt. eigenvalues -- 2.80481 3.72736 4.02054 4.10840 4.50638 Alpha virt. eigenvalues -- 4.74310 4.76463 4.89063 4.90340 4.95582 Alpha virt. eigenvalues -- 4.99039 5.04124 5.13831 5.16008 5.20660 Alpha virt. eigenvalues -- 5.24191 5.37706 35.50620 35.61462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.790553 -0.025201 -0.118874 -0.025839 0.462132 0.357146 2 N -0.025201 6.790553 0.462132 0.357146 -0.118874 -0.025839 3 H -0.118874 0.462132 0.515197 -0.064052 -0.002599 0.002288 4 H -0.025839 0.357146 -0.064052 0.493148 0.002288 0.003300 5 H 0.462132 -0.118874 -0.002599 0.002288 0.515197 -0.064052 6 H 0.357146 -0.025839 0.002288 0.003300 -0.064052 0.493148 Mulliken charges: 1 1 N -0.439918 2 N -0.439918 3 H 0.205908 4 H 0.234010 5 H 0.205908 6 H 0.234010 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): = 84.0110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.0096 Tot= 2.0096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8120 YY= -13.3375 ZZ= -13.4179 XY= 2.7165 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3771 YY= -0.1483 ZZ= -0.2288 XY= 2.7165 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.1197 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3139 XZZ= 0.0000 YZZ= 0.0000 YYZ= 3.5727 XYZ= -2.6156 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.7855 YYYY= -66.6598 ZZZZ= -20.9272 XXXY= 1.2045 XXXZ= -0.0000 YYYX= 2.0981 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -13.8641 XXZZ= -7.0952 YYZZ= -14.3572 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.6091 N-N= 4.148014898525D+01 E-N=-3.446723234648D+02 KE= 1.114776253229D+02 Symmetry A KE= 5.733485569164D+01 Symmetry B KE= 5.414276963124D+01 B after Tr= -0.119912 -0.081950 0.000245 Rot= 0.999956 0.008550 0.003798 0.000000 Ang= 1.07 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=1.4355507 B2=1.01677877 B3=1.0133098 B4=1.01677877 B5=1.0133098 A1=112.27689266 A2=107.70512958 A3=112.27689266 A4=107.70512958 D1=118.94344058 D2=-28.31884679 D3=90.62459378 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\H4N2\ESSELMAN\05-Jun-20 26\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\H4N2 hydrazine conformer 2\\0,1 \N,0.0925212189,0.0710380287,0.0239871802\N,0.1147347661,0.0210359437, 1.4584948198\H,1.0478078588,0.1678124678,1.8348859899\H,-0.4842671833, 0.7626491944,1.8020107548\H,0.826914457,0.6650374532,-0.3524039899\H,0 .2413019776,-0.8705870745,-0.3195287548\\Version=ES64L-G16RevC.01\Stat e=1-A\HF=-111.9128263\RMSD=1.711e-09\RMSF=1.568e-05\Dipole=0.7225334,0 .3209872,0.\Quadrupole=-0.1212905,0.0771588,0.0441317,-0.1098395,-0.82 36304,1.8539695\PG=C02 [X(H4N2)]\\@ The archive entry for this job was punched. Where a calculator on the ENIAC is equipped with 18,000 vacuum tubes and weighs 30 tons, computers inthe future may have only 1,000 vacuum tubes and weigh only 1 1/2 tons. ---Popular Mechanics, March 1949 Job cpu time: 0 days 0 hours 2 minutes 5.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 9.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 10:02:47 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-1704971/385430/Gau-26413.chk" -------------------------- H4N2 hydrazine conformer 2 -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.0925212189,0.0710380287,0.0239871802 N,0,0.1147347661,0.0210359437,1.4584948198 H,0,1.0478078588,0.1678124678,1.8348859899 H,0,-0.4842671833,0.7626491944,1.8020107548 H,0,0.826914457,0.6650374532,-0.3524039899 H,0,0.2413019776,-0.8705870745,-0.3195287548 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4356 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0168 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0133 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0168 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0133 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 112.2769 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 107.7051 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 108.1393 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 112.2769 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 107.7051 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 108.1393 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -28.3188 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) 90.6246 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 90.6246 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) -150.432 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 0.092521 0.071038 0.023987 2 7 0 0.114735 0.021036 1.458495 3 1 0 1.047808 0.167812 1.834886 4 1 0 -0.484267 0.762649 1.802011 5 1 0 0.826914 0.665037 -0.352404 6 1 0 0.241302 -0.870587 -0.319529 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.435551 0.000000 3 H 2.049705 1.016779 0.000000 4 H 1.993083 1.013310 1.643826 0.000000 5 H 1.016779 2.049705 2.253944 2.523931 0.000000 6 H 1.013310 1.993083 2.523931 2.773958 1.643826 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 0.717775 -0.073998 2 7 0 0.000000 -0.717775 -0.073998 3 1 0 0.230161 -1.103219 0.838306 4 1 0 -0.933357 -1.025941 -0.320323 5 1 0 -0.230161 1.103219 0.838306 6 1 0 0.933357 1.025941 -0.320323 --------------------------------------------------------------------- Rotational constants (GHZ): 144.8147062 24.2226922 24.2198163 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 41.4801489853 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-1704971/385430/Gau-26413.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) = -111.912826307 A.U. after 1 cycles NFock= 1 Conv=0.25D-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 0.20401531D+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= 1.27D+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 3.56D-03. 12 vectors produced by pass 4 Test12= 5.17D-15 8.33D-09 XBig12= 4.53D-07 1.90D-04. 10 vectors produced by pass 5 Test12= 5.17D-15 8.33D-09 XBig12= 7.57D-10 7.97D-06. 4 vectors produced by pass 6 Test12= 5.17D-15 8.33D-09 XBig12= 9.02D-13 2.02D-07. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 74 with 12 vectors. Isotropic polarizability for W= 0.000000 20.91 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (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 -- -14.32372 -14.32359 -0.95216 -0.75578 -0.50892 Alpha occ. eigenvalues -- -0.49526 -0.45979 -0.26404 -0.25832 Alpha virt. eigenvalues -- 0.01463 0.03225 0.07578 0.08646 0.12253 Alpha virt. eigenvalues -- 0.12705 0.13611 0.14580 0.16775 0.20898 Alpha virt. eigenvalues -- 0.21840 0.23175 0.23872 0.49306 0.52853 Alpha virt. eigenvalues -- 0.56773 0.59252 0.68113 0.69729 0.71938 Alpha virt. eigenvalues -- 0.74889 0.75223 0.76177 0.86227 0.86822 Alpha virt. eigenvalues -- 0.90573 1.02219 1.22948 1.27227 1.31230 Alpha virt. eigenvalues -- 1.38974 1.41877 1.50659 1.61368 1.63756 Alpha virt. eigenvalues -- 1.67911 1.79105 1.85008 1.92880 2.06946 Alpha virt. eigenvalues -- 2.12370 2.22130 2.35845 2.41861 2.42614 Alpha virt. eigenvalues -- 2.52556 2.54488 2.58901 2.74264 2.80191 Alpha virt. eigenvalues -- 2.80481 3.72736 4.02054 4.10840 4.50638 Alpha virt. eigenvalues -- 4.74310 4.76463 4.89063 4.90340 4.95582 Alpha virt. eigenvalues -- 4.99039 5.04124 5.13831 5.16008 5.20660 Alpha virt. eigenvalues -- 5.24191 5.37706 35.50620 35.61462 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.790553 -0.025201 -0.118874 -0.025839 0.462132 0.357146 2 N -0.025201 6.790553 0.462132 0.357146 -0.118874 -0.025839 3 H -0.118874 0.462132 0.515197 -0.064052 -0.002599 0.002288 4 H -0.025839 0.357146 -0.064052 0.493148 0.002288 0.003300 5 H 0.462132 -0.118874 -0.002599 0.002288 0.515197 -0.064052 6 H 0.357146 -0.025839 0.002288 0.003300 -0.064052 0.493148 Mulliken charges: 1 1 N -0.439918 2 N -0.439918 3 H 0.205908 4 H 0.234010 5 H 0.205908 6 H 0.234010 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 -0.241185 2 N -0.241185 3 H 0.101847 4 H 0.139338 5 H 0.101847 6 H 0.139338 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): = 84.0110 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 2.0096 Tot= 2.0096 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8120 YY= -13.3375 ZZ= -13.4179 XY= 2.7165 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3771 YY= -0.1483 ZZ= -0.2288 XY= 2.7165 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 3.1197 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3139 XZZ= 0.0000 YZZ= -0.0000 YYZ= 3.5727 XYZ= -2.6156 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -19.7855 YYYY= -66.6598 ZZZZ= -20.9272 XXXY= 1.2045 XXXZ= -0.0000 YYYX= 2.0981 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -13.8641 XXZZ= -7.0952 YYZZ= -14.3572 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.6091 N-N= 4.148014898525D+01 E-N=-3.446723232772D+02 KE= 1.114776252601D+02 Symmetry A KE= 5.733485565896D+01 Symmetry B KE= 5.414276960114D+01 Exact polarizability: 19.806 0.557 22.879 0.000 0.000 20.059 Approx polarizability: 25.393 1.021 27.317 -0.000 -0.000 25.707 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 --- -7.6185 -6.4729 -0.0014 -0.0010 -0.0009 6.5278 Low frequencies --- 440.8487 807.9567 986.3858 Diagonal vibrational polarizability: 2.2577142 2.0602534 8.7952995 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 -- 440.8487 807.9567 986.3858 Red. masses -- 1.0478 1.8189 1.1809 Frc consts -- 0.1200 0.6996 0.6770 IR Inten -- 37.3307 74.6116 145.7411 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 0.47 -0.03 -0.16 -0.31 0.30 0.26 -0.35 0.18 0.16 4 1 -0.17 0.03 0.47 -0.19 0.15 0.40 -0.23 0.40 0.32 5 1 -0.47 0.03 -0.16 0.31 -0.30 0.26 -0.35 0.18 -0.16 6 1 0.17 -0.03 0.47 0.19 -0.15 0.40 -0.23 0.40 -0.32 4 5 6 A B A Frequencies -- 1111.1325 1298.6974 1326.9338 Red. masses -- 2.0741 1.1758 1.2253 Frc consts -- 1.5087 1.1685 1.2711 IR Inten -- 16.2639 5.1421 3.3351 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 0.20 -0.56 -0.19 0.05 -0.47 -0.13 -0.15 -0.44 -0.11 4 1 0.04 -0.15 -0.23 -0.09 0.48 -0.10 -0.10 0.50 0.09 5 1 -0.20 0.56 -0.19 0.05 -0.47 0.13 0.15 0.44 -0.11 6 1 -0.04 0.15 -0.23 -0.09 0.48 0.10 0.10 -0.50 0.09 7 8 9 B A B Frequencies -- 1677.1895 1690.5036 3455.6301 Red. masses -- 1.0898 1.0464 1.0525 Frc consts -- 1.8061 1.7620 7.4052 IR Inten -- 17.7277 14.1526 11.5250 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 0.35 0.40 0.06 0.33 0.29 0.04 0.18 -0.24 0.58 4 1 -0.03 0.31 -0.34 -0.04 0.44 -0.32 -0.24 -0.08 -0.10 5 1 0.35 0.40 -0.06 -0.33 -0.29 0.04 0.18 -0.24 -0.58 6 1 -0.03 0.31 0.34 0.04 -0.44 -0.32 -0.24 -0.08 0.10 10 11 12 A A B Frequencies -- 3464.2515 3556.0785 3561.8185 Red. masses -- 1.0489 1.0947 1.0907 Frc consts -- 7.4169 8.1563 8.1525 IR Inten -- 2.3802 2.9181 4.3704 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 0.16 -0.21 0.54 0.08 -0.13 0.33 0.05 -0.09 0.24 4 1 -0.33 -0.11 -0.12 0.56 0.18 0.15 0.60 0.19 0.17 5 1 -0.16 0.21 0.54 -0.08 0.13 0.33 0.05 -0.09 -0.24 6 1 0.33 0.11 -0.12 -0.56 -0.18 0.15 0.60 0.19 -0.17 ------------------- - 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 -- 12.462417 74.506219 74.515066 X 0.081909 0.996640 0.000000 Y 0.996640 -0.081909 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 6.95001 1.16251 1.16237 Rotational constants (GHZ): 144.81471 24.22269 24.21982 Zero-point vibrational energy 139828.1 (Joules/Mol) 33.41971 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 634.28 1162.47 1419.19 1598.67 1868.54 (Kelvin) 1909.16 2413.10 2432.26 4971.88 4984.29 5116.40 5124.66 Zero-point correction= 0.053258 (Hartree/Particle) Thermal correction to Energy= 0.056527 Thermal correction to Enthalpy= 0.057471 Thermal correction to Gibbs Free Energy= 0.031305 Sum of electronic and zero-point Energies= -111.859569 Sum of electronic and thermal Energies= -111.856300 Sum of electronic and thermal Enthalpies= -111.855356 Sum of electronic and thermal Free Energies= -111.881521 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 35.471 9.005 55.070 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.325 Rotational 0.889 2.981 17.499 Vibrational 33.694 3.044 1.246 Vibration 1 0.801 1.381 0.824 Q Log10(Q) Ln(Q) Total Bot 0.398589D-14 -14.399475 -33.156016 Total V=0 0.125125D+11 10.097343 23.249993 Vib (Bot) 0.375621D-24 -24.425250 -56.241218 Vib (Bot) 1 0.391867D+00 -0.406861 -0.936833 Vib (V=0) 0.117915D+01 0.071568 0.164791 Vib (V=0) 1 0.113526D+01 0.055097 0.126865 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712756D+07 6.852941 15.779479 Rotational 0.148880D+04 3.172835 7.305723 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000014689 -0.000026745 -0.000022595 2 7 -0.000029692 0.000007028 0.000022595 3 1 0.000016298 0.000009399 0.000007860 4 1 0.000006077 0.000000046 0.000017806 5 1 0.000017899 0.000005793 -0.000007860 6 1 0.000004108 0.000004478 -0.000017806 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029692 RMS 0.000015675 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047479 RMS 0.000018081 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 0.34514 R2 0.00622 0.43178 R3 0.00580 0.00086 0.44664 R4 0.00622 0.00209 -0.00046 0.43178 R5 0.00580 -0.00046 -0.00131 0.00086 0.44664 A1 0.04544 -0.00262 0.00131 -0.00552 -0.00171 A2 0.05542 0.00120 0.00308 0.00342 0.00439 A3 -0.02761 0.01281 0.01035 0.00040 -0.00172 A4 0.04544 -0.00552 -0.00171 -0.00262 0.00131 A5 0.05542 0.00342 0.00439 0.00120 0.00308 A6 -0.02761 0.00040 -0.00172 0.01281 0.01035 D1 -0.02908 -0.00573 -0.00781 -0.00573 -0.00781 D2 -0.00049 -0.00629 -0.00811 0.00928 0.00769 D3 -0.00049 0.00928 0.00769 -0.00629 -0.00811 D4 0.02809 0.00872 0.00739 0.00872 0.00739 A1 A2 A3 A4 A5 A1 0.16929 A2 -0.03855 0.16784 A3 -0.05165 -0.05514 0.06403 A4 -0.00236 0.00219 0.00190 0.16929 A5 0.00219 0.01395 -0.00918 -0.03855 0.16784 A6 0.00190 -0.00918 0.00241 -0.05165 -0.05514 D1 -0.00676 -0.00787 -0.00546 -0.00676 -0.00787 D2 -0.00440 -0.00889 -0.00729 0.00487 0.00961 D3 0.00487 0.00961 0.00733 -0.00440 -0.00889 D4 0.00724 0.00859 0.00550 0.00724 0.00859 A6 D1 D2 D3 D4 A6 0.06403 D1 -0.00546 0.01685 D2 0.00733 0.00106 0.01916 D3 -0.00729 0.00106 -0.01625 0.01916 D4 0.00550 -0.01474 0.00185 0.00185 0.01844 ITU= 0 Eigenvalues --- 0.00571 0.03759 0.04790 0.13681 0.16610 Eigenvalues --- 0.20644 0.21013 0.40252 0.43049 0.43590 Eigenvalues --- 0.44904 0.44930 Angle between quadratic step and forces= 57.48 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011910 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.04D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71280 0.00005 0.00000 0.00014 0.00014 2.71294 R2 1.92143 0.00002 0.00000 0.00005 0.00005 1.92148 R3 1.91488 0.00000 0.00000 0.00001 0.00001 1.91489 R4 1.92143 0.00002 0.00000 0.00005 0.00005 1.92148 R5 1.91488 0.00000 0.00000 0.00001 0.00001 1.91489 A1 1.95960 -0.00000 0.00000 -0.00007 -0.00007 1.95953 A2 1.87981 0.00003 0.00000 0.00007 0.00007 1.87988 A3 1.88739 -0.00001 0.00000 -0.00011 -0.00011 1.88728 A4 1.95960 -0.00000 0.00000 -0.00007 -0.00007 1.95953 A5 1.87981 0.00003 0.00000 0.00007 0.00007 1.87988 A6 1.88739 -0.00001 0.00000 -0.00011 -0.00011 1.88728 D1 -0.49426 0.00000 0.00000 0.00028 0.00028 -0.49398 D2 1.58170 0.00000 0.00000 0.00014 0.00014 1.58184 D3 1.58170 0.00000 0.00000 0.00014 0.00014 1.58184 D4 -2.62553 0.00000 0.00000 0.00001 0.00001 -2.62553 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000234 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-8.060652D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4356 -DE/DX = 0.0 ! ! R2 R(1,5) 1.0168 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0133 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0168 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0133 -DE/DX = 0.0 ! ! A1 A(2,1,5) 112.2769 -DE/DX = 0.0 ! ! A2 A(2,1,6) 107.7051 -DE/DX = 0.0 ! ! A3 A(5,1,6) 108.1393 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.2769 -DE/DX = 0.0 ! ! A5 A(1,2,4) 107.7051 -DE/DX = 0.0 ! ! A6 A(3,2,4) 108.1393 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -28.3188 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) 90.6246 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 90.6246 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -150.432 -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 0.790625D+00 0.200957D+01 0.670319D+01 x 0.722533D+00 0.183650D+01 0.612589D+01 y 0.320987D+00 0.815868D+00 0.272144D+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 0.209147D+02 0.309923D+01 0.344836D+01 aniso 0.310830D+01 0.460603D+00 0.512490D+00 xx 0.200108D+02 0.296529D+01 0.329933D+01 yx 0.107779D+00 0.159713D-01 0.177704D-01 yy 0.198161D+02 0.293644D+01 0.326723D+01 zx -0.177845D+00 -0.263538D-01 -0.293226D-01 zy 0.400323D+00 0.593217D-01 0.660043D-01 zz 0.229172D+02 0.339598D+01 0.377853D+01 ---------------------------------------------------------------------- Dipole orientation: 7 -0.06241406 0.02884183 0.21428332 7 -2.49779768 -1.16622209 0.21428332 1 -2.96009117 -1.87755889 1.93828766 1 -3.79759393 0.16065758 -0.25120332 1 0.39987943 0.74017863 1.93828766 1 1.23738219 -1.29803784 -0.25120332 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.790625D+00 0.200957D+01 0.670319D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.790625D+00 0.200957D+01 0.670319D+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 0.209147D+02 0.309923D+01 0.344836D+01 aniso 0.310830D+01 0.460603D+00 0.512490D+00 xx 0.227232D+02 0.336723D+01 0.374655D+01 yx 0.874724D+00 0.129621D+00 0.144222D+00 yy 0.199622D+02 0.295809D+01 0.329132D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.200587D+02 0.297239D+01 0.330723D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\H4N2\ESSELMAN\05-Jun-20 26\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\H4N2 hydrazine conformer 2\\0,1\N,0.0925212189,0.0710380287 ,0.0239871802\N,0.1147347661,0.0210359437,1.4584948198\H,1.0478078588, 0.1678124678,1.8348859899\H,-0.4842671833,0.7626491944,1.8020107548\H, 0.826914457,0.6650374532,-0.3524039899\H,0.2413019776,-0.8705870745,-0 .3195287548\\Version=ES64L-G16RevC.01\State=1-A\HF=-111.9128263\RMSD=2 .509e-10\RMSF=1.567e-05\ZeroPoint=0.0532577\Thermal=0.0565266\ETot=-11 1.8562997\HTot=-111.8553555\GTot=-111.8815209\Dipole=0.7225333,0.32098 72,0.\DipoleDeriv=-0.3844826,0.1076385,-0.0567693,0.1098282,-0.188145, 0.1181335,-0.1323823,0.0068404,-0.1509266,-0.1681966,-0.085556,-0.0496 065,-0.0877457,-0.404431,0.1213156,0.0836654,0.1028201,-0.1509266,0.02 17987,-0.0464306,-0.0936451,-0.0570078,0.2481823,-0.0968654,-0.0317828 ,-0.051377,0.0355601,0.1998596,0.0839534,-0.0288029,0.0961964,0.102787 ,-0.1008858,-0.025425,-0.0396893,0.1153665,0.0950019,-0.1231367,0.1346 534,-0.1125595,0.1749791,0.0045567,0.0594298,-0.0108555,0.0355601,0.23 6019,0.0635315,0.0941704,0.0512884,0.0666277,-0.0462546,0.046495,-0.00 77387,0.1153665\Polar=20.0107831,0.1077794,19.8160558,-0.1778445,0.400 323,22.9171842\Quadrupole=-0.1212904,0.0771589,0.0441316,-0.1098395,-0 .8236305,1.8539695\PG=C02 [X(H4N2)]\NImag=0\\0.31831705,0.13000112,0.6 3248663,-0.13215434,0.07333502,0.44570291,-0.07152686,0.00116801,-0.02 908384,0.62064483,-0.00401231,-0.06895743,-0.02573374,-0.14310973,0.33 015885,0.03859189,0.00433137,-0.22063417,0.03417000,0.14722502,0.44570 291,0.00931787,-0.00310491,0.00364407,-0.37064832,-0.02462927,-0.11649 409,0.38184005,0.00267523,-0.00328715,0.00838909,-0.06968216,-0.031974 30,-0.04728040,0.03751089,0.03366591,-0.03373725,-0.00790000,-0.030899 62,-0.09432176,-0.02621263,-0.08771408,0.11937163,0.02992753,0.1114905 4,0.00579544,-0.00496151,-0.00053455,-0.17722515,0.16144457,0.05699472 ,-0.02376749,0.02969236,0.01158287,0.19564158,-0.00714547,0.00001884,0 .00667465,0.20491333,-0.24231660,-0.11206639,-0.01068113,0.00069427,0. 00370024,-0.18599673,0.23918484,0.01909422,-0.03181827,-0.02834829,0.0 4994671,-0.07951977,-0.07810675,-0.00719298,0.01144557,0.00644162,-0.0 6648398,0.10075337,0.10946003,-0.23107313,-0.19576881,0.11317535,0.002 16326,0.00913841,-0.00866792,0.00382828,0.00258794,-0.00089014,-0.0015 1581,-0.00193020,0.00228172,0.22743846,-0.15071592,-0.17154949,0.05475 080,0.00335827,0.00386745,0.00291946,0.00047301,0.00106314,-0.00052137 ,0.00128547,0.00078355,-0.00164047,0.17699112,0.18806750,0.08267892,0. 05242035,-0.08771408,0.02847768,0.01973913,-0.03089962,0.00098359,0.00 031104,0.00262215,0.00059760,0.00216259,-0.00194060,-0.10222753,-0.068 51843,0.11149054,-0.03083036,0.07266611,0.04495331,-0.00340776,0.00116 833,-0.00459461,-0.00057039,-0.00278425,-0.00200535,0.00107144,0.00084 020,0.00235431,-0.00084107,-0.03139195,-0.01051025,0.03457814,0.029197 36,-0.38871140,-0.11741582,0.00335229,0.00922204,0.00487096,0.00043142 ,-0.00016187,0.00100622,-0.00146416,0.00163510,0.00077956,0.00898154,- 0.02223215,-0.00611468,-0.04049845,0.40024828,0.02552655,-0.09036848,- 0.07810675,0.01081120,-0.03549802,-0.02834829,-0.00031222,-0.00279283, -0.00194060,-0.00215666,-0.00122445,-0.00750601,-0.00367147,0.01301002 ,0.00644162,-0.03019740,0.11687376,0.10946003\\0.00001469,0.00002674,0 .00002260,0.00002969,-0.00000703,-0.00002260,-0.00001630,-0.00000940,- 0.00000786,-0.00000608,-0.00000005,-0.00001781,-0.00001790,-0.00000579 ,0.00000786,-0.00000411,-0.00000448,0.00001781\\\@ The archive entry for this job was punched. THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 1 minutes 8.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 4.8 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Jun 5 10:02:52 2026.