Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395618/Gau-43803.inp" -scrdir="/scratch/webmo-1704971/395618/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 43804. 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; -- N2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 Variables: B1 1.17 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.17 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 1.170000 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.585000 2 7 0 0.000000 0.000000 -0.585000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 52.7293099 52.7293099 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.1621225086 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 54 RedAO= T EigKep= 2.91D-04 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=15204625. 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) = -109.549087047 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0066 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.44261 -14.44165 -1.09506 -0.58061 -0.45329 Alpha occ. eigenvalues -- -0.45329 -0.43806 Alpha virt. eigenvalues -- -0.06831 -0.06831 0.06126 0.07593 0.09279 Alpha virt. eigenvalues -- 0.09279 0.14033 0.16659 0.16659 0.25702 Alpha virt. eigenvalues -- 0.43353 0.67787 0.70807 0.70807 0.76415 Alpha virt. eigenvalues -- 0.79601 0.79601 0.81359 0.81359 0.86873 Alpha virt. eigenvalues -- 1.03265 1.03265 1.17116 1.20897 1.20897 Alpha virt. eigenvalues -- 1.70872 1.70872 1.78397 1.91027 3.61835 Alpha virt. eigenvalues -- 3.61835 3.87624 3.87624 4.00271 4.25981 Alpha virt. eigenvalues -- 4.49776 4.49776 4.60361 4.60361 4.67731 Alpha virt. eigenvalues -- 4.72149 4.72149 5.05992 5.05992 5.93668 Alpha virt. eigenvalues -- 35.10063 35.64518 Condensed to atoms (all electrons): 1 2 1 N 6.212679 0.787321 2 N 0.787321 6.212679 Mulliken charges: 1 1 N -0.000000 2 N -0.000000 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): = 41.6302 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.5774 YY= -10.5774 ZZ= -11.8263 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4163 YY= 0.4163 ZZ= -0.8326 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.5994 YYYY= -9.5994 ZZZZ= -35.0976 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -3.1998 XXZZ= -7.0328 YYZZ= -7.0328 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.216212250862D+01 E-N=-3.005195685759D+02 KE= 1.088335084883D+02 Symmetry AG KE= 5.310710356165D+01 Symmetry B1G KE= 1.779332138164D-34 Symmetry B2G KE= 4.656695996211D-32 Symmetry B3G KE= 2.785840050176D-31 Symmetry AU KE= 6.162272356011D-34 Symmetry B1U KE= 4.894729421101D+01 Symmetry B2U KE= 3.389555357828D+00 Symmetry B3U KE= 3.389555357828D+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 0.176806783 2 7 -0.000000000 -0.000000000 -0.176806783 ------------------------------------------------------------------- Cartesian Forces: Max 0.176806783 RMS 0.102079443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.176806783 RMS 0.176806783 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 R1 1.21467 ITU= 0 Eigenvalues --- 1.21467 RFO step: Lambda=-2.52126209D-02 EMin= 1.21466793D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.10083332 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.37D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21098 -0.17681 0.00000 -0.14260 -0.14260 2.06838 Item Value Threshold Converged? Maximum Force 0.176807 0.000450 NO RMS Force 0.176807 0.000300 NO Maximum Displacement 0.071300 0.001800 NO RMS Displacement 0.100833 0.001200 NO Predicted change in Energy=-1.286266D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.037730 2 7 0 0.000000 0.000000 1.132270 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.547270 2 7 0 0.000000 0.000000 -0.547270 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 60.2505486 60.2505486 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.6900408848 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 54 RedAO= T EigKep= 1.99D-04 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395618/Gau-43804.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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (SGU) (PIG) (PIG) (DLTG) (DLTG) (SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (SGG) (PIU) (PIU) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) 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=15204625. 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) = -109.563455388 A.U. after 9 cycles NFock= 9 Conv=0.96D-09 -V/T= 2.0032 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 0.008860173 2 7 -0.000000000 0.000000000 -0.008860173 ------------------------------------------------------------------- Cartesian Forces: Max 0.008860173 RMS 0.005115424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008860173 RMS 0.008860173 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= -1.44D-02 DEPred=-1.29D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 5.0454D-01 4.2780D-01 Trust test= 1.12D+00 RLast= 1.43D-01 DXMaxT set to 4.28D-01 The second derivative matrix: R1 R1 1.17775 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.17775 RFO step: Lambda= 0.00000000D+00 EMin= 1.17774744D+00 Quartic linear search produced a step of 0.04028. Iteration 1 RMS(Cart)= 0.00406164 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.76D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06838 -0.00886 -0.00574 0.00000 -0.00574 2.06264 Item Value Threshold Converged? Maximum Force 0.008860 0.000450 NO RMS Force 0.008860 0.000300 NO Maximum Displacement 0.002872 0.001800 NO RMS Displacement 0.004062 0.001200 NO Predicted change in Energy=-3.146386D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.039250 2 7 0 0.000000 0.000000 1.130750 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.545750 2 7 0 0.000000 0.000000 -0.545750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 60.5865870 60.5865870 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.7560128476 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 54 RedAO= T EigKep= 1.96D-04 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395618/Gau-43804.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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=15204625. 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) = -109.563480736 A.U. after 6 cycles NFock= 6 Conv=0.48D-08 -V/T= 2.0030 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 -0.000066768 2 7 -0.000000000 0.000000000 0.000066768 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066768 RMS 0.000038548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000066768 RMS 0.000066768 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.53D-05 DEPred=-3.15D-05 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 5.74D-03 DXNew= 7.1947D-01 1.7232D-02 Trust test= 8.06D-01 RLast= 5.74D-03 DXMaxT set to 4.28D-01 The second derivative matrix: R1 R1 1.55413 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.55413 RFO step: Lambda= 0.00000000D+00 EMin= 1.55412714D+00 Quartic linear search produced a step of -0.00740. Iteration 1 RMS(Cart)= 0.00003005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00007 0.00004 -0.00000 0.00004 2.06268 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-1.434057D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.039250 2 7 0 0.000000 0.000000 1.130750 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.545750 2 7 0 0.000000 0.000000 -0.545750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 60.5865870 60.5865870 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.42178 -14.41995 -1.14037 -0.55967 -0.47676 Alpha occ. eigenvalues -- -0.47676 -0.44175 Alpha virt. eigenvalues -- -0.03512 -0.03512 0.06314 0.07837 0.09117 Alpha virt. eigenvalues -- 0.09117 0.14142 0.17226 0.17226 0.25914 Alpha virt. eigenvalues -- 0.49445 0.66229 0.69683 0.69683 0.80095 Alpha virt. eigenvalues -- 0.80095 0.80741 0.80741 0.84869 0.86907 Alpha virt. eigenvalues -- 1.08217 1.08217 1.18803 1.23673 1.23673 Alpha virt. eigenvalues -- 1.74929 1.74929 1.81636 1.99427 3.64732 Alpha virt. eigenvalues -- 3.64732 3.92730 3.92730 3.99869 4.34149 Alpha virt. eigenvalues -- 4.34149 4.35870 4.58513 4.58513 4.64547 Alpha virt. eigenvalues -- 4.75105 4.75105 5.23281 5.23281 6.21979 Alpha virt. eigenvalues -- 35.08790 36.01047 Condensed to atoms (all electrons): 1 2 1 N 6.143076 0.856924 2 N 0.856924 6.143076 Mulliken charges: 1 1 N -0.000000 2 N -0.000000 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): = 39.0375 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.3336 YY= -10.3336 ZZ= -11.8112 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4925 YY= 0.4925 ZZ= -0.9850 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.1457 YYYY= -9.1457 ZZZZ= -32.1255 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -3.0486 XXZZ= -6.4732 YYZZ= -6.4732 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.375601284759D+01 E-N=-3.040207385338D+02 KE= 1.092334536992D+02 Symmetry AG KE= 5.345039287894D+01 Symmetry B1G KE= 1.885117649981D-34 Symmetry B2G KE= 2.056981145257D-31 Symmetry B3G KE= 1.106181512988D-31 Symmetry AU KE= 7.384913691777D-34 Symmetry B1U KE= 4.885053062342D+01 Symmetry B2U KE= 3.466265098405D+00 Symmetry B3U KE= 3.466265098405D+00 B after Tr= -0.000000 0.000000 0.000000 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 Variables: B1=1.0914998 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\FOpt\RB3LYP\6-311+G(2d,p)\N2\ESSELMAN\13-Aug-202 6\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\N2\\0,1\N,0.,0.,0.0392500987\N,0 .,0.,1.1307499013\\Version=ES64L-G16RevC.01\State=1-SGG\HF=-109.563480 7\RMSD=4.841e-09\RMSF=3.855e-05\Dipole=0.,0.,0.\Quadrupole=0.3661797,0 .3661797,-0.7323594,0.,0.,0.\PG=D*H [C*(N1.N1)]\\@ The archive entry for this job was punched. ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 1 minutes 35.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 05:37:52 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-1704971/395618/Gau-43804.chk" -- N2 -- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). N,0,0.,0.,0.0392500987 N,0,0.,0.,1.1307499013 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 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 0.039250 2 7 0 0.000000 0.000000 1.130750 --------------------------------------------------------------------- Stoichiometry N2 Framework group D*H[C*(N.N)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 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 0.545750 2 7 0 0.000000 0.000000 -0.545750 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 60.5865870 60.5865870 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 15 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 6 symmetry adapted cartesian basis functions of B2G symmetry. There are 6 symmetry adapted cartesian basis functions of B3G symmetry. There are 2 symmetry adapted cartesian basis functions of AU symmetry. There are 15 symmetry adapted cartesian basis functions of B1U symmetry. There are 6 symmetry adapted cartesian basis functions of B2U symmetry. There are 6 symmetry adapted cartesian basis functions of B3U symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 6 symmetry adapted basis functions of B2G symmetry. There are 6 symmetry adapted basis functions of B3G symmetry. There are 2 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 6 symmetry adapted basis functions of B2U symmetry. There are 6 symmetry adapted basis functions of B3U symmetry. 54 basis functions, 84 primitive gaussians, 58 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.7560128476 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 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= 54 RedAO= T EigKep= 1.96D-04 NBF= 13 2 6 6 2 13 6 6 NBsUse= 54 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 6 6 2 13 6 6 Initial guess from the checkpoint file: "/scratch/webmo-1704971/395618/Gau-43804.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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=15204625. 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) = -109.563480736 A.U. after 1 cycles NFock= 1 Conv=0.27D-09 -V/T= 2.0030 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 54 NBasis= 54 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 54 NOA= 7 NOB= 7 NVA= 47 NVB= 47 **** Warning!!: The largest alpha MO coefficient is 0.40440755D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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=11 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=15150640. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 5.48D-15 1.67D-08 XBig12= 1.39D+01 2.42D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 5.48D-15 1.67D-08 XBig12= 1.34D+01 2.07D+00. 6 vectors produced by pass 2 Test12= 5.48D-15 1.67D-08 XBig12= 1.32D-01 1.47D-01. 6 vectors produced by pass 3 Test12= 5.48D-15 1.67D-08 XBig12= 3.20D-04 6.25D-03. 6 vectors produced by pass 4 Test12= 5.48D-15 1.67D-08 XBig12= 1.73D-06 4.91D-04. 6 vectors produced by pass 5 Test12= 5.48D-15 1.67D-08 XBig12= 2.65D-09 1.88D-05. 2 vectors produced by pass 6 Test12= 5.48D-15 1.67D-08 XBig12= 8.87D-12 1.31D-06. 1 vectors produced by pass 7 Test12= 5.48D-15 1.67D-08 XBig12= 1.26D-14 3.70D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 39 with 6 vectors. Isotropic polarizability for W= 0.000000 10.89 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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (SGG) (PIU) (PIU) (PIG) (PIG) (DLTG) (DLTG) (SGU) (SGG) (PIU) (PIU) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) (SGG) (PIU) (PIU) (SGG) (DLTG) (DLTG) (SGU) (DLTU) (DLTU) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.42178 -14.41995 -1.14037 -0.55967 -0.47676 Alpha occ. eigenvalues -- -0.47676 -0.44175 Alpha virt. eigenvalues -- -0.03512 -0.03512 0.06314 0.07837 0.09117 Alpha virt. eigenvalues -- 0.09117 0.14142 0.17226 0.17226 0.25914 Alpha virt. eigenvalues -- 0.49445 0.66229 0.69683 0.69683 0.80095 Alpha virt. eigenvalues -- 0.80095 0.80741 0.80741 0.84869 0.86907 Alpha virt. eigenvalues -- 1.08217 1.08217 1.18803 1.23673 1.23673 Alpha virt. eigenvalues -- 1.74929 1.74929 1.81636 1.99427 3.64732 Alpha virt. eigenvalues -- 3.64732 3.92730 3.92730 3.99869 4.34149 Alpha virt. eigenvalues -- 4.34149 4.35870 4.58513 4.58513 4.64547 Alpha virt. eigenvalues -- 4.75105 4.75105 5.23281 5.23281 6.21979 Alpha virt. eigenvalues -- 35.08790 36.01047 Condensed to atoms (all electrons): 1 2 1 N 6.143076 0.856924 2 N 0.856924 6.143076 Mulliken charges: 1 1 N -0.000000 2 N -0.000000 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 0.000000 2 N 0.000000 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): = 39.0375 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.3336 YY= -10.3336 ZZ= -11.8112 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4925 YY= 0.4925 ZZ= -0.9850 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= -0.0000 XXY= 0.0000 XXZ= -0.0000 XZZ= -0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.1457 YYYY= -9.1457 ZZZZ= -32.1255 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -3.0486 XXZZ= -6.4732 YYZZ= -6.4732 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.375601284759D+01 E-N=-3.040207384365D+02 KE= 1.092334536536D+02 Symmetry AG KE= 5.345039285675D+01 Symmetry B1G KE= 1.885117648820D-34 Symmetry B2G KE= 2.056981179475D-31 Symmetry B3G KE= 1.106181527812D-31 Symmetry AU KE= 7.384913665898D-34 Symmetry B1U KE= 4.885053060913D+01 Symmetry B2U KE= 3.466265093862D+00 Symmetry B3U KE= 3.466265093862D+00 Exact polarizability: 8.838 -0.000 8.838 -0.000 0.000 14.998 Approx polarizability: 11.700 -0.000 11.700 -0.000 -0.000 27.398 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 --- -11.5331 -11.5331 -0.0006 -0.0006 0.0004 2435.0267 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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 SGG Frequencies -- 2435.0267 Red. masses -- 14.0031 Frc consts -- 48.9194 IR Inten -- 0.0000 Atom AN X Y Z 1 7 -0.00 0.00 0.71 2 7 0.00 0.00 -0.71 ------------------- - 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 Molecular mass: 28.00615 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 29.787801 29.787801 X -0.000000 1.000000 -0.000000 Y 0.000000 0.000000 1.000000 Z 1.000000 0.000000 -0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 2.90770 Rotational constant (GHZ): 60.586587 Zero-point vibrational energy 14564.7 (Joules/Mol) 3.48105 (Kcal/Mol) Vibrational temperatures: 3503.46 (Kelvin) Zero-point correction= 0.005547 (Hartree/Particle) Thermal correction to Energy= 0.007908 Thermal correction to Enthalpy= 0.008852 Thermal correction to Gibbs Free Energy= -0.012878 Sum of electronic and zero-point Energies= -109.557933 Sum of electronic and thermal Energies= -109.555573 Sum of electronic and thermal Enthalpies= -109.554629 Sum of electronic and thermal Free Energies= -109.576359 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.962 4.970 45.735 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.924 Rotational 0.592 1.987 9.811 Vibrational 3.481 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.838627D+06 5.923569 13.639521 Total V=0 0.298671D+09 8.475193 19.514853 Vib (Bot) 0.280788D-02 -2.551621 -5.875324 Vib (V=0) 0.100001D+01 0.000003 0.000008 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582551D+07 6.765334 15.577757 Rotational 0.512691D+02 1.709856 3.937088 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 -0.000000000 -0.000066763 2 7 -0.000000000 0.000000000 0.000066763 ------------------------------------------------------------------- Cartesian Forces: Max 0.000066763 RMS 0.000038545 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000066763 RMS 0.000066763 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 R1 1.57106 ITU= 0 Eigenvalues --- 1.57106 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003005 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.06264 0.00007 0.00000 0.00004 0.00004 2.06268 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000030 0.001200 YES Predicted change in Energy=-1.418552D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0915 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.108916D+02 0.161398D+01 0.179579D+01 aniso 0.615962D+01 0.912761D+00 0.101558D+01 xx 0.883844D+01 0.130972D+01 0.145726D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.883844D+01 0.130972D+01 0.145726D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.149981D+02 0.222248D+01 0.247285D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-11\Freq\RB3LYP\6-311+G(2d,p)\N2\ESSELMAN\13-Aug-202 6\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d ,p) Freq\\N2\\0,1\N,0.,0.,0.0392500987\N,0.,0.,1.1307499013\\Version=E S64L-G16RevC.01\State=1-SGG\HF=-109.5634807\RMSD=2.682e-10\RMSF=3.855e -05\ZeroPoint=0.0055474\Thermal=0.0079079\ETot=-109.5555728\HTot=-109. 5546286\GTot=-109.576359\Dipole=0.,0.,0.\DipoleDeriv=0.,0.,0.,0.,0.,0. ,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\Polar=8.8384382,0.,8.8384382,0.,0 .,14.9980576\Quadrupole=0.3661797,0.3661797,-0.7323595,0.,0.,0.\PG=D*H [C*(N1.N1)]\NImag=0\\-0.00003524,0.,-0.00003524,0.,0.,1.57105825,0.00 003524,0.,0.,-0.00003524,0.,0.00003524,0.,0.,-0.00003524,0.,0.,-1.5710 5825,0.,0.,1.57105825\\0.,0.,0.00006676,0.,0.,-0.00006676\\\@ The archive entry for this job was punched. TELEVISION IS CALLED A MEDIUM BECAUSE IT ISN'T RARE, AND IT ISN'T WELL DONE. Job cpu time: 0 days 0 hours 1 minutes 4.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.2 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Aug 13 05:37:58 2026.