Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395620/Gau-45913.inp" -scrdir="/scratch/webmo-1704971/395620/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 45914. 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). 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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; ------------ H2N2 diazine ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.275 B2 1.07 B3 1.07 A1 120. A2 120. D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.275 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 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 1.275000 3 1 0 0.926647 0.000000 -0.535000 4 1 0 -0.926647 0.000000 -0.535000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.275000 0.000000 3 H 1.070000 2.033415 0.000000 4 H 1.070000 2.033415 1.853294 0.000000 Stoichiometry H2N2 Framework group C2V[C2(NN),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.490938 2 7 0 0.000000 0.000000 0.784063 3 1 0 -0.000000 0.926647 -1.025938 4 1 0 -0.000000 -0.926647 -1.025938 --------------------------------------------------------------------- Rotational constants (GHZ): 291.9935392 36.1841652 32.1945772 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 31.1897233668 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 66 RedAO= T EigKep= 4.00D-04 NBF= 31 5 13 17 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 31 5 13 17 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 (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=16747088. 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) = -110.640187417 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0058 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.43239 -14.33552 -1.01527 -0.70609 -0.56697 Alpha occ. eigenvalues -- -0.40229 -0.40075 -0.21138 Alpha virt. eigenvalues -- -0.06985 -0.00703 0.05020 0.07882 0.08851 Alpha virt. eigenvalues -- 0.10488 0.14831 0.15515 0.16827 0.20978 Alpha virt. eigenvalues -- 0.24531 0.33709 0.46227 0.54705 0.63288 Alpha virt. eigenvalues -- 0.69221 0.71145 0.74541 0.77742 0.82216 Alpha virt. eigenvalues -- 0.82834 0.85809 0.96991 0.97832 1.11061 Alpha virt. eigenvalues -- 1.16878 1.26023 1.38305 1.40466 1.61488 Alpha virt. eigenvalues -- 1.65613 1.72464 1.87089 1.87376 1.88188 Alpha virt. eigenvalues -- 2.03567 2.36572 2.49350 2.71287 2.81563 Alpha virt. eigenvalues -- 3.65342 3.88255 3.93897 3.96794 4.61440 Alpha virt. eigenvalues -- 4.64761 4.66870 4.70753 4.74781 4.81725 Alpha virt. eigenvalues -- 4.85095 4.94822 4.94832 4.95686 5.12835 Alpha virt. eigenvalues -- 5.70941 35.35315 35.47257 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.147677 0.349858 0.306131 0.306131 2 N 0.349858 7.135113 -0.074227 -0.074227 3 H 0.306131 -0.074227 0.667994 -0.123056 4 H 0.306131 -0.074227 -0.123056 0.667994 Mulliken charges: 1 1 N -0.109798 2 N -0.336518 3 H 0.223158 4 H 0.223158 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.336518 2 N -0.336518 Electronic spatial extent (au): = 62.5278 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.6175 Tot= 3.6175 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.5516 YY= -11.5849 ZZ= -12.8324 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2286 YY= 0.7381 ZZ= -0.5095 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -7.2442 XYY= -0.0000 XXY= 0.0000 XXZ= -0.3869 XZZ= -0.0000 YZZ= 0.0000 YYZ= -4.8188 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.2626 YYYY= -18.3967 ZZZZ= -52.4136 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -5.6233 XXZZ= -10.5584 YYZZ= -11.5235 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.118972336681D+01 E-N=-3.211267598715D+02 KE= 1.100007617934D+02 Symmetry A1 KE= 1.006357488792D+02 Symmetry A2 KE= 4.767449885388D-34 Symmetry B1 KE= 3.210900038321D+00 Symmetry B2 KE= 6.154112875846D+00 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 -0.000000000 0.000000000 0.060897070 2 7 0.000000000 0.000000000 -0.068303275 3 1 -0.026745881 -0.000000000 0.003703102 4 1 0.026745881 -0.000000000 0.003703102 ------------------------------------------------------------------- Cartesian Forces: Max 0.068303275 RMS 0.028623855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068303275 RMS 0.029757217 Search for a local minimum. Step number 1 out of a maximum of 20 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 A1 A2 R1 0.74643 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.16000 0.16000 0.37230 0.37230 Eigenvalues --- 0.74643 RFO step: Lambda=-1.10697173D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05700369 RMS(Int)= 0.00147977 Iteration 2 RMS(Cart)= 0.00120033 RMS(Int)= 0.00000120 Iteration 3 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000000 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.97D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.40940 -0.06830 0.00000 -0.09017 -0.09017 2.31923 R2 2.02201 -0.02501 0.00000 -0.06525 -0.06525 1.95676 R3 2.02201 -0.02501 0.00000 -0.06525 -0.06525 1.95676 A1 2.09440 0.00685 0.00000 0.04005 0.04005 2.13445 A2 2.09440 0.00685 0.00000 0.04005 0.04005 2.13445 A3 2.09440 -0.01370 0.00000 -0.08011 -0.08011 2.01429 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.068303 0.000450 NO RMS Force 0.029757 0.000300 NO Maximum Displacement 0.097042 0.001800 NO RMS Displacement 0.057337 0.001200 NO Predicted change in Energy=-5.680265D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.000000 0.021043 2 7 0 -0.000000 0.000000 1.248328 3 1 0 0.875295 -0.000000 -0.532186 4 1 0 -0.875295 0.000000 -0.532186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.227285 0.000000 3 H 1.035472 1.984028 0.000000 4 H 1.035472 1.984028 1.750589 0.000000 Stoichiometry H2N2 Framework group C2V[C2(NN),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.467783 2 7 0 -0.000000 -0.000000 0.759501 3 1 0 -0.000000 0.875295 -1.021012 4 1 0 -0.000000 -0.875295 -1.021012 --------------------------------------------------------------------- Rotational constants (GHZ): 327.2604363 38.5605086 34.4959168 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.3187187769 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 66 RedAO= T EigKep= 3.22D-04 NBF= 31 5 13 17 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 31 5 13 17 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395620/Gau-45914.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 (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) 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=16747088. 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) = -110.646789655 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0037 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 0.000000000 0.000000000 0.026335944 2 7 0.000000000 0.000000000 -0.015622038 3 1 0.000327253 -0.000000000 -0.005356953 4 1 -0.000327253 -0.000000000 -0.005356953 ------------------------------------------------------------------- Cartesian Forces: Max 0.026335944 RMS 0.009106948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015622038 RMS 0.006677567 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -6.60D-03 DEPred=-5.68D-03 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-01 DXNew= 5.0454D-01 4.8625D-01 Trust test= 1.16D+00 RLast= 1.62D-01 DXMaxT set to 4.86D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.62178 R2 0.00629 0.40198 R3 0.00629 0.02968 0.40198 A1 0.01750 0.00241 0.00241 0.15790 A2 0.01750 0.00241 0.00241 -0.00210 0.15790 A3 -0.03500 -0.00482 -0.00482 0.00419 0.00419 D1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A3 D1 A3 0.15162 D1 -0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.14339 0.16000 0.37230 0.43138 Eigenvalues --- 0.62610 RFO step: Lambda=-5.36295067D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.15278. Iteration 1 RMS(Cart)= 0.01348819 RMS(Int)= 0.00021569 Iteration 2 RMS(Cart)= 0.00021856 RMS(Int)= 0.00000002 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.49D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.31923 -0.01562 -0.01378 -0.01346 -0.02723 2.29200 R2 1.95676 0.00314 -0.00997 0.01838 0.00841 1.96517 R3 1.95676 0.00314 -0.00997 0.01838 0.00841 1.96517 A1 2.13445 0.00284 0.00612 0.01349 0.01961 2.15406 A2 2.13445 0.00284 0.00612 0.01349 0.01961 2.15406 A3 2.01429 -0.00568 -0.01224 -0.02699 -0.03923 1.97506 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.015622 0.000450 NO RMS Force 0.006678 0.000300 NO Maximum Displacement 0.025244 0.001800 NO RMS Displacement 0.013589 0.001200 NO Predicted change in Energy=-4.353459D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 -0.000000 0.034402 2 7 0 0.000000 0.000000 1.247276 3 1 0 0.867991 -0.000000 -0.538339 4 1 0 -0.867991 0.000000 -0.538339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.212874 0.000000 3 H 1.039923 1.985403 0.000000 4 H 1.039923 1.985403 1.735981 0.000000 Stoichiometry H2N2 Framework group C2V[C2(NN),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.000000 -0.459040 2 7 0 0.000000 0.000000 0.753834 3 1 0 -0.000000 0.867991 -1.031780 4 1 0 -0.000000 -0.867991 -1.031780 --------------------------------------------------------------------- Rotational constants (GHZ): 332.7912605 39.1335376 35.0159478 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.5390785556 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 66 RedAO= T EigKep= 3.04D-04 NBF= 31 5 13 17 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 31 5 13 17 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395620/Gau-45914.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 (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) 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=16747088. 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) = -110.647278136 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0034 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 -0.000000000 0.000000000 0.005522401 2 7 -0.000000000 0.000000000 -0.000346918 3 1 0.001582529 -0.000000000 -0.002587741 4 1 -0.001582529 -0.000000000 -0.002587741 ------------------------------------------------------------------- Cartesian Forces: Max 0.005522401 RMS 0.002021115 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002746093 RMS 0.001668004 Search for a local minimum. Step number 3 out of a maximum of 20 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= -4.88D-04 DEPred=-4.35D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 5.65D-02 DXNew= 8.1777D-01 1.6947D-01 Trust test= 1.12D+00 RLast= 5.65D-02 DXMaxT set to 4.86D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.69587 R2 0.08128 0.39751 R3 0.08128 0.02520 0.39751 A1 0.01961 -0.00807 -0.00807 0.15598 A2 0.01961 -0.00807 -0.00807 -0.00402 0.15598 A3 -0.03921 0.01613 0.01613 0.00804 0.00804 D1 -0.00000 -0.00000 -0.00000 0.00000 0.00000 A3 D1 A3 0.14392 D1 -0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.12664 0.16000 0.37230 0.38791 Eigenvalues --- 0.73991 RFO step: Lambda=-4.62669791D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.22354. Iteration 1 RMS(Cart)= 0.00563749 RMS(Int)= 0.00003903 Iteration 2 RMS(Cart)= 0.00004113 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.72D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29200 -0.00035 -0.00609 0.00260 -0.00349 2.28851 R2 1.96517 0.00275 0.00188 0.00607 0.00795 1.97312 R3 1.96517 0.00275 0.00188 0.00607 0.00795 1.97312 A1 2.15406 0.00084 0.00438 0.00291 0.00730 2.16136 A2 2.15406 0.00084 0.00438 0.00291 0.00730 2.16136 A3 1.97506 -0.00169 -0.00877 -0.00582 -0.01459 1.96047 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002746 0.000450 NO RMS Force 0.001668 0.000300 NO Maximum Displacement 0.009056 0.001800 NO RMS Displacement 0.005650 0.001200 NO Predicted change in Energy=-4.228262D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.000000 0.039194 2 7 0 -0.000000 0.000000 1.250220 3 1 0 0.867284 -0.000000 -0.542207 4 1 0 -0.867284 0.000000 -0.542207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.211026 0.000000 3 H 1.044131 1.991225 0.000000 4 H 1.044131 1.991225 1.734569 0.000000 Stoichiometry H2N2 Framework group C2V[C2(NN),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.000000 -0.457149 2 7 0 0.000000 -0.000000 0.753878 3 1 0 -0.000000 0.867284 -1.038550 4 1 0 -0.000000 -0.867284 -1.038550 --------------------------------------------------------------------- Rotational constants (GHZ): 333.3335027 39.1242584 35.0145102 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.5323234373 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 66 RedAO= T EigKep= 3.02D-04 NBF= 31 5 13 17 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 31 5 13 17 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395620/Gau-45914.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 (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=16747088. 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) = -110.647322870 A.U. after 8 cycles NFock= 8 Conv=0.47D-08 -V/T= 2.0034 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 0.000000000 0.000000000 0.000400995 2 7 -0.000000000 0.000000000 0.000188436 3 1 0.000438273 -0.000000000 -0.000294715 4 1 -0.000438273 -0.000000000 -0.000294715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000438273 RMS 0.000250697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000528148 RMS 0.000291153 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.47D-05 DEPred=-4.23D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 8.1777D-01 6.4208D-02 Trust test= 1.06D+00 RLast= 2.14D-02 DXMaxT set to 4.86D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.66368 R2 0.06014 0.36329 R3 0.06014 -0.00901 0.36329 A1 0.01886 -0.00890 -0.00890 0.15734 A2 0.01886 -0.00890 -0.00890 -0.00266 0.15734 A3 -0.03772 0.01779 0.01779 0.00533 0.00533 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14935 D1 -0.00000 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.13297 0.16000 0.34095 0.37230 Eigenvalues --- 0.68807 RFO step: Lambda=-7.89320120D-07 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.10542. Iteration 1 RMS(Cart)= 0.00071301 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.95D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28851 0.00019 -0.00037 0.00034 -0.00003 2.28848 R2 1.97312 0.00053 0.00084 0.00069 0.00153 1.97465 R3 1.97312 0.00053 0.00084 0.00069 0.00153 1.97465 A1 2.16136 0.00000 0.00077 -0.00057 0.00020 2.16156 A2 2.16136 0.00000 0.00077 -0.00057 0.00020 2.16156 A3 1.96047 -0.00000 -0.00154 0.00114 -0.00040 1.96007 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000528 0.000450 NO RMS Force 0.000291 0.000300 YES Maximum Displacement 0.001048 0.001800 YES RMS Displacement 0.000713 0.001200 YES Predicted change in Energy=-8.030353D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.000000 0.039510 2 7 0 -0.000000 0.000000 1.250522 3 1 0 0.867839 -0.000000 -0.542516 4 1 0 -0.867839 0.000000 -0.542516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.211012 0.000000 3 H 1.044940 1.992016 0.000000 4 H 1.044940 1.992016 1.735678 0.000000 Stoichiometry H2N2 Framework group C2V[C2(NN),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.457064 2 7 0 -0.000000 0.000000 0.753947 3 1 0 0.000000 0.867839 -1.039090 4 1 0 -0.000000 -0.867839 -1.039090 --------------------------------------------------------------------- Rotational constants (GHZ): 332.9074856 39.1166682 35.0037263 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.5254212287 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 66 RedAO= T EigKep= 3.02D-04 NBF= 31 5 13 17 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 31 5 13 17 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395620/Gau-45914.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 (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=16747088. 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) = -110.647323692 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0035 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 -0.000000000 0.000000000 0.000027751 2 7 -0.000000000 0.000000000 -0.000024088 3 1 0.000015155 -0.000000000 -0.000001831 4 1 -0.000015155 -0.000000000 -0.000001831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027751 RMS 0.000012303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000024088 RMS 0.000012393 Search for a local minimum. Step number 5 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -8.22D-07 DEPred=-8.03D-07 R= 1.02D+00 Trust test= 1.02D+00 RLast= 2.22D-03 DXMaxT set to 4.86D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.67775 R2 0.06710 0.35810 R3 0.06710 -0.01420 0.35810 A1 0.02182 -0.00750 -0.00750 0.15706 A2 0.02182 -0.00750 -0.00750 -0.00294 0.15706 A3 -0.04363 0.01500 0.01500 0.00589 0.00589 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.14822 D1 -0.00000 0.00230 ITU= 0 1 1 1 0 Eigenvalues --- 0.00230 0.13079 0.16000 0.32673 0.37230 Eigenvalues --- 0.70645 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.42416515D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02284 -0.02284 Iteration 1 RMS(Cart)= 0.00003583 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.99D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28848 -0.00002 -0.00000 -0.00004 -0.00004 2.28844 R2 1.97465 0.00001 0.00003 0.00001 0.00004 1.97469 R3 1.97465 0.00001 0.00003 0.00001 0.00004 1.97469 A1 2.16156 -0.00000 0.00000 -0.00003 -0.00002 2.16154 A2 2.16156 -0.00000 0.00000 -0.00003 -0.00002 2.16154 A3 1.96007 0.00001 -0.00001 0.00005 0.00004 1.96011 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000060 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-1.381842D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.211 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0449 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0449 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.8482 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8482 -DE/DX = 0.0 ! ! A3 A(3,1,4) 112.3036 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 -0.000000 0.039510 2 7 0 -0.000000 0.000000 1.250522 3 1 0 0.867839 -0.000000 -0.542516 4 1 0 -0.867839 0.000000 -0.542516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.211012 0.000000 3 H 1.044940 1.992016 0.000000 4 H 1.044940 1.992016 1.735678 0.000000 Stoichiometry H2N2 Framework group C2V[C2(NN),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.457064 2 7 0 -0.000000 -0.000000 0.753947 3 1 0 -0.000000 0.867839 -1.039090 4 1 0 -0.000000 -0.867839 -1.039090 --------------------------------------------------------------------- Rotational constants (GHZ): 332.9074856 39.1166682 35.0037263 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.43145 -14.32617 -1.05012 -0.72611 -0.57295 Alpha occ. eigenvalues -- -0.42224 -0.40235 -0.20981 Alpha virt. eigenvalues -- -0.05621 -0.00509 0.05383 0.08105 0.08664 Alpha virt. eigenvalues -- 0.12054 0.14753 0.15681 0.17008 0.21192 Alpha virt. eigenvalues -- 0.24691 0.38171 0.49367 0.54152 0.64250 Alpha virt. eigenvalues -- 0.68771 0.70156 0.74826 0.77675 0.82099 Alpha virt. eigenvalues -- 0.82493 0.85596 0.97134 0.99122 1.12144 Alpha virt. eigenvalues -- 1.16860 1.31958 1.39967 1.44041 1.63524 Alpha virt. eigenvalues -- 1.65625 1.79912 1.84815 1.87515 1.90703 Alpha virt. eigenvalues -- 2.18541 2.40022 2.47232 2.73841 2.89389 Alpha virt. eigenvalues -- 3.66078 3.90474 3.98850 4.12653 4.52189 Alpha virt. eigenvalues -- 4.61869 4.63249 4.65439 4.73633 4.81888 Alpha virt. eigenvalues -- 4.86856 4.90600 4.92293 5.03102 5.18863 Alpha virt. eigenvalues -- 5.95334 35.35659 35.63535 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.056077 0.374439 0.310116 0.310116 2 N 0.374439 7.133470 -0.080309 -0.080309 3 H 0.310116 -0.080309 0.741902 -0.170727 4 H 0.310116 -0.080309 -0.170727 0.741902 Mulliken charges: 1 1 N -0.050748 2 N -0.347289 3 H 0.199019 4 H 0.199019 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.347289 2 N -0.347289 Electronic spatial extent (au): = 59.9900 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.5881 Tot= 3.5881 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.2827 YY= -11.9116 ZZ= -12.7509 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0324 YY= 0.4035 ZZ= -0.4358 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -7.2396 XYY= -0.0000 XXY= -0.0000 XXZ= -0.4846 XZZ= -0.0000 YZZ= -0.0000 YYZ= -4.0580 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.6629 YYYY= -18.4537 ZZZZ= -49.6886 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -5.3705 XXZZ= -10.0245 YYZZ= -11.4370 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.252542122869D+01 E-N=-3.239002995321D+02 KE= 1.102667032744D+02 Symmetry A1 KE= 1.007936599619D+02 Symmetry A2 KE= 2.198778176816D-34 Symmetry B1 KE= 3.260423085576D+00 Symmetry B2 KE= 6.212620226903D+00 B after Tr= 0.000000 0.000000 -0.010652 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: N N,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 Variables: B1=1.21101178 B2=1.04493953 B3=1.04493953 A1=123.84820245 A2=123.84820245 D1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\FOpt\RB3LYP\6-311+G(2d,p)\H2N2\ESSELMAN\13-Aug-2 026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\H2N2 diazine\\0,1\N,0.,0.,0.03 95098503\N,0.,0.,1.2505216291\H,0.8678391738,0.,-0.5425157397\H,-0.867 8391738,0.,-0.5425157397\\Version=ES64L-G16RevC.01\State=1-A1\HF=-110. 6473237\RMSD=4.613e-09\RMSF=1.230e-05\Dipole=0.,0.,-1.4116633\Quadrupo le=0.2999718,0.0240683,-0.3240401,0.,0.,0.\PG=C02V [C2(N1N1),SGV(H2)]\ \@ The archive entry for this job was punched. We find comfort among those who agree with us -- growth among those who don't. -- Frank A. Clark Job cpu time: 0 days 0 hours 2 minutes 44.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 05:40:01 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-1704971/395620/Gau-45914.chk" ------------ H2N2 diazine ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.,0.,0.0395098503 N,0,0.,0.,1.2505216291 H,0,0.8678391738,0.,-0.5425157397 H,0,-0.8678391738,0.,-0.5425157397 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.211 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0449 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0449 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 123.8482 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 123.8482 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 112.3036 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 -0.000000 0.039510 2 7 0 0.000000 0.000000 1.250522 3 1 0 0.867839 -0.000000 -0.542516 4 1 0 -0.867839 0.000000 -0.542516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.211012 0.000000 3 H 1.044940 1.992016 0.000000 4 H 1.044940 1.992016 1.735678 0.000000 Stoichiometry H2N2 Framework group C2V[C2(NN),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.000000 0.000000 -0.457064 2 7 0 0.000000 -0.000000 0.753947 3 1 0 -0.000000 0.867839 -1.039090 4 1 0 -0.000000 -0.867839 -1.039090 --------------------------------------------------------------------- Rotational constants (GHZ): 332.9074856 39.1166682 35.0037263 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 35 symmetry adapted cartesian basis functions of A1 symmetry. There are 5 symmetry adapted cartesian basis functions of A2 symmetry. There are 13 symmetry adapted cartesian basis functions of B1 symmetry. There are 17 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 5 symmetry adapted basis functions of A2 symmetry. There are 13 symmetry adapted basis functions of B1 symmetry. There are 17 symmetry adapted basis functions of B2 symmetry. 66 basis functions, 100 primitive gaussians, 70 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.5254212287 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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= 66 RedAO= T EigKep= 3.02D-04 NBF= 31 5 13 17 NBsUse= 66 1.00D-06 EigRej= -1.00D+00 NBFU= 31 5 13 17 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395620/Gau-45914.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 (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=16747088. 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) = -110.647323692 A.U. after 1 cycles NFock= 1 Conv=0.42D-09 -V/T= 2.0035 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 66 NBasis= 66 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 66 NOA= 8 NOB= 8 NVA= 58 NVB= 58 **** Warning!!: The largest alpha MO coefficient is 0.32334986D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=16694789. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.87D-15 8.33D-09 XBig12= 2.51D+01 3.07D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.87D-15 8.33D-09 XBig12= 8.88D+00 1.25D+00. 12 vectors produced by pass 2 Test12= 3.87D-15 8.33D-09 XBig12= 7.52D-02 1.19D-01. 12 vectors produced by pass 3 Test12= 3.87D-15 8.33D-09 XBig12= 3.13D-04 6.84D-03. 12 vectors produced by pass 4 Test12= 3.87D-15 8.33D-09 XBig12= 1.15D-06 3.12D-04. 10 vectors produced by pass 5 Test12= 3.87D-15 8.33D-09 XBig12= 1.71D-09 1.41D-05. 4 vectors produced by pass 6 Test12= 3.87D-15 8.33D-09 XBig12= 3.68D-12 6.12D-07. 1 vectors produced by pass 7 Test12= 3.87D-15 8.33D-09 XBig12= 8.01D-15 2.64D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 75 with 12 vectors. Isotropic polarizability for W= 0.000000 18.72 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 (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (B1) (A1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.43145 -14.32617 -1.05012 -0.72611 -0.57295 Alpha occ. eigenvalues -- -0.42224 -0.40235 -0.20981 Alpha virt. eigenvalues -- -0.05621 -0.00509 0.05383 0.08105 0.08664 Alpha virt. eigenvalues -- 0.12054 0.14753 0.15681 0.17008 0.21192 Alpha virt. eigenvalues -- 0.24691 0.38171 0.49367 0.54152 0.64250 Alpha virt. eigenvalues -- 0.68771 0.70156 0.74826 0.77675 0.82099 Alpha virt. eigenvalues -- 0.82493 0.85596 0.97134 0.99122 1.12144 Alpha virt. eigenvalues -- 1.16860 1.31958 1.39967 1.44041 1.63524 Alpha virt. eigenvalues -- 1.65625 1.79912 1.84815 1.87515 1.90703 Alpha virt. eigenvalues -- 2.18541 2.40022 2.47232 2.73841 2.89389 Alpha virt. eigenvalues -- 3.66078 3.90474 3.98850 4.12653 4.52189 Alpha virt. eigenvalues -- 4.61869 4.63249 4.65439 4.73633 4.81888 Alpha virt. eigenvalues -- 4.86856 4.90600 4.92293 5.03102 5.18863 Alpha virt. eigenvalues -- 5.95334 35.35659 35.63535 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.056077 0.374439 0.310116 0.310116 2 N 0.374439 7.133470 -0.080309 -0.080309 3 H 0.310116 -0.080309 0.741902 -0.170727 4 H 0.310116 -0.080309 -0.170727 0.741902 Mulliken charges: 1 1 N -0.050748 2 N -0.347289 3 H 0.199019 4 H 0.199019 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.347289 2 N -0.347289 APT charges: 1 1 N 0.365004 2 N -0.387944 3 H 0.011470 4 H 0.011470 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.387944 2 N -0.387944 Electronic spatial extent (au): = 59.9900 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.5881 Tot= 3.5881 Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.2827 YY= -11.9116 ZZ= -12.7509 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0324 YY= 0.4035 ZZ= -0.4358 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -7.2396 XYY= -0.0000 XXY= -0.0000 XXZ= -0.4846 XZZ= -0.0000 YZZ= 0.0000 YYZ= -4.0580 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.6629 YYYY= -18.4537 ZZZZ= -49.6886 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -5.3705 XXZZ= -10.0245 YYZZ= -11.4370 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.252542122869D+01 E-N=-3.239002993921D+02 KE= 1.102667032124D+02 Symmetry A1 KE= 1.007936599367D+02 Symmetry A2 KE= 1.577017097534D-34 Symmetry B1 KE= 3.260423068117D+00 Symmetry B2 KE= 6.212620207546D+00 Exact polarizability: 11.086 0.000 18.247 -0.000 0.000 26.833 Approx polarizability: 15.234 0.000 22.317 0.000 -0.000 40.646 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 --- -20.1704 -3.4049 -0.0013 -0.0007 -0.0002 5.3974 Low frequencies --- 1002.9161 1330.3574 1597.2884 Diagonal vibrational polarizability: 2.9102391 0.4612878 0.7041341 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 B1 B2 A1 Frequencies -- 1002.9161 1330.3574 1597.2884 Red. masses -- 1.3261 1.3011 7.6325 Frc consts -- 0.7859 1.3568 11.4732 IR Inten -- 108.7739 9.4730 29.8515 Atom AN X Y Z X Y Z X Y Z 1 7 -0.15 -0.00 0.00 0.00 -0.12 -0.00 -0.00 0.00 -0.47 2 7 0.05 0.00 -0.00 -0.00 0.09 0.00 0.00 -0.00 0.54 3 1 0.70 0.00 0.00 -0.00 0.27 0.65 0.00 -0.19 -0.46 4 1 0.70 0.00 -0.00 -0.00 0.27 -0.65 0.00 0.19 -0.46 4 5 6 A1 B2 A1 Frequencies -- 1736.4074 2997.7744 3034.9320 Red. masses -- 1.1267 1.1117 1.0251 Frc consts -- 2.0015 5.8865 5.5631 IR Inten -- 3.6607 105.9410 122.0488 Atom AN X Y Z X Y Z X Y Z 1 7 -0.00 0.00 -0.10 0.00 -0.09 0.00 -0.00 0.00 0.03 2 7 0.00 -0.00 0.01 -0.00 0.00 -0.00 0.00 -0.00 0.02 3 1 0.00 0.37 0.60 -0.00 0.60 -0.37 0.00 0.62 -0.34 4 1 0.00 -0.37 0.60 -0.00 0.60 0.37 0.00 -0.62 -0.34 ------------------- - 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 Molecular mass: 30.02180 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.421149 46.137396 51.558545 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 -0.000000 Z 1.000000 -0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 15.97704 1.87730 1.67991 Rotational constants (GHZ): 332.90749 39.11667 35.00373 Zero-point vibrational energy 69979.6 (Joules/Mol) 16.72553 (Kcal/Mol) Vibrational temperatures: 1442.97 1914.09 2298.14 2498.30 4313.13 (Kelvin) 4366.59 Zero-point correction= 0.026654 (Hartree/Particle) Thermal correction to Energy= 0.029538 Thermal correction to Enthalpy= 0.030482 Thermal correction to Gibbs Free Energy= 0.005733 Sum of electronic and zero-point Energies= -110.620670 Sum of electronic and thermal Energies= -110.617786 Sum of electronic and thermal Enthalpies= -110.616842 Sum of electronic and thermal Free Energies= -110.641591 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.535 6.555 52.090 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.131 Rotational 0.889 2.981 15.830 Vibrational 16.758 0.593 0.129 Q Log10(Q) Ln(Q) Total Bot 0.230782D-02 -2.636798 -6.071451 Total V=0 0.419855D+10 9.623099 22.158004 Vib (Bot) 0.555335D-12 -12.255445 -28.219204 Vib (V=0) 0.101030D+01 0.004452 0.010250 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.646560D+07 6.810609 15.682007 Rotational 0.642744D+03 2.808038 6.465747 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000027755 2 7 -0.000000000 0.000000000 -0.000024096 3 1 0.000015153 -0.000000000 -0.000001830 4 1 -0.000015153 -0.000000000 -0.000001830 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027755 RMS 0.000012305 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024096 RMS 0.000012394 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 A1 A2 R1 0.73623 R2 0.06775 0.32637 R3 0.06775 0.01660 0.32637 A1 0.02159 -0.00892 -0.00619 0.12049 A2 0.02159 -0.00619 -0.00892 -0.07276 0.12049 A3 -0.04318 0.01511 0.01511 -0.04773 -0.04773 D1 0.00000 -0.00000 0.00000 -0.00000 0.00000 A3 D1 A3 0.09546 D1 -0.00000 0.04747 ITU= 0 Eigenvalues --- 0.04747 0.13245 0.19319 0.30984 0.32823 Eigenvalues --- 0.76172 Angle between quadratic step and forces= 24.29 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003553 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.96D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28848 -0.00002 0.00000 -0.00004 -0.00004 2.28844 R2 1.97465 0.00001 0.00000 0.00004 0.00004 1.97469 R3 1.97465 0.00001 0.00000 0.00004 0.00004 1.97469 A1 2.16156 -0.00000 0.00000 -0.00002 -0.00002 2.16154 A2 2.16156 -0.00000 0.00000 -0.00002 -0.00002 2.16154 A3 1.96007 0.00001 0.00000 0.00004 0.00004 1.96011 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000060 0.001800 YES RMS Displacement 0.000036 0.001200 YES Predicted change in Energy=-1.341632D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.211 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0449 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0449 -DE/DX = 0.0 ! ! A1 A(2,1,3) 123.8482 -DE/DX = 0.0 ! ! A2 A(2,1,4) 123.8482 -DE/DX = 0.0 ! ! A3 A(3,1,4) 112.3036 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -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 0.141166D+01 0.358809D+01 0.119686D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.141166D+01 -0.358809D+01 -0.119686D+02 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.187218D+02 0.277428D+01 0.308680D+01 aniso 0.136560D+02 0.202360D+01 0.225156D+01 xx 0.182472D+02 0.270395D+01 0.300855D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.110855D+02 0.164271D+01 0.182776D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.268326D+02 0.397619D+01 0.442410D+01 ---------------------------------------------------------------------- Dipole orientation: 7 -0.00000000 0.00000000 -0.07466280 7 -0.00000000 0.00000000 -2.36314339 1 1.63997836 0.00000000 1.02520617 1 -1.63997836 -0.00000000 1.02520617 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.141166D+01 0.358809D+01 0.119686D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.141166D+01 0.358809D+01 0.119686D+02 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 0.187218D+02 0.277428D+01 0.308680D+01 aniso 0.136560D+02 0.202360D+01 0.225156D+01 xx 0.182472D+02 0.270395D+01 0.300855D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.110855D+02 0.164271D+01 0.182776D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.268326D+02 0.397619D+01 0.442410D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\Freq\RB3LYP\6-311+G(2d,p)\H2N2\ESSELMAN\13-Aug-2 026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\H2N2 diazine\\0,1\N,0.,0.,0.0395098503\N,0.,0.,1.250521629 1\H,0.8678391738,0.,-0.5425157397\H,-0.8678391738,0.,-0.5425157397\\Ve rsion=ES64L-G16RevC.01\State=1-A1\HF=-110.6473237\RMSD=4.155e-10\RMSF= 1.230e-05\ZeroPoint=0.0266538\Thermal=0.0295378\ETot=-110.6177859\HTot =-110.6168417\GTot=-110.6415911\Dipole=0.,0.,-1.4116633\DipoleDeriv=0. 6224077,0.,0.,0.,-0.1788909,0.,0.,0.,0.6514941,-0.4073246,0.,0.,0.,-0. 3585562,0.,0.,0.,-0.3979505,-0.1075415,0.,0.2082427,0.,0.2687235,0.,0. 218303,0.,-0.1267718,-0.1075415,0.,-0.2082427,0.,0.2687235,0.,-0.21830 3,0.,-0.1267718\Polar=18.247164,0.,11.0855415,0.,0.,26.8326362\Quadrup ole=0.2999718,0.0240683,-0.3240402,0.,0.,0.\PG=C02V [C2(N1N1),SGV(H2)] \NImag=0\\0.63370605,0.,0.12472067,0.,0.,0.79863017,-0.12343337,0.,0., 0.07381131,0.,-0.04049672,0.,0.,0.01315369,0.,0.,-0.60628093,0.,0.,0.7 3623288,-0.25513634,0.,0.06098725,0.02481103,0.,0.03799520,0.26115357, 0.,-0.04211197,0.,0.,0.01367152,0.,0.,0.01421247,0.08499738,0.,-0.0961 7462,0.03485300,0.,-0.06497597,-0.10941642,0.,0.14507637,-0.25513634,0 .,-0.06098725,0.02481103,0.,-0.03799520,-0.03082825,0.,-0.01043396,0.2 6115357,0.,-0.04211197,0.,0.,0.01367152,0.,0.,0.01422799,0.,0.,0.01421 247,-0.08499738,0.,-0.09617462,-0.03485300,0.,-0.06497597,0.01043396,0 .,0.01607422,0.10941642,0.,0.14507637\\0.,0.,-0.00002776,0.,0.,0.00002 410,-0.00001515,0.,0.00000183,0.00001515,0.,0.00000183\\\@ The archive entry for this job was punched. O WAD SOME POWER THE GIFTIE GIE US TO SEE OURSELS AS OTHERS SEE US..... IT WOULD FRAE MONIE A BLUNDER FREE US, AND FOOLISH NOTION... WHAT AIRS IN DRESS AND GAIT WAD LEA'E US, AND EV'N DEVOTION.... (ROBERT BURNS 'TO A LOUSE') Job cpu time: 0 days 0 hours 1 minutes 25.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 6.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 05:40:08 2026.