Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/110075/Gau-5737.inp" -scrdir="/scratch/webmo-13362/110075/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 5738. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 22-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=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; 1/14=-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; ----------- H4N(+1) opt ----------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.07 B2 1.07 B3 1.07 B4 1.07 A1 109.47122 A2 109.47122 A3 109.47122 D1 120. D2 -120. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,5) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 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 1 0 0.000000 0.000000 1.070000 3 1 0 1.008806 0.000000 -0.356667 4 1 0 -0.504403 -0.873651 -0.356667 5 1 0 -0.504403 0.873651 -0.356667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 0.000000 5 H 1.070000 1.747303 1.747303 1.747303 0.000000 Stoichiometry H4N(1+) Framework group TD[O(N),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.617765 0.617765 0.617765 3 1 0 -0.617765 -0.617765 0.617765 4 1 0 -0.617765 0.617765 -0.617765 5 1 0 0.617765 -0.617765 -0.617765 --------------------------------------------------------------------- Rotational constants (GHZ): 164.2463644 164.2463644 164.2463644 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of A symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 5 symmetry adapted cartesian basis functions of B3 symmetry. There are 8 symmetry adapted basis functions of A symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. There are 5 symmetry adapted basis functions of B3 symmetry. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 15.6647505209 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 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= 23 RedAO= T EigKep= 3.25D-02 NBF= 8 5 5 5 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 5 5 5 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=919898. 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) = -56.8892247212 A.U. after 8 cycles NFock= 8 Conv=0.57D-08 -V/T= 2.0147 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.71961 -1.22408 -0.80730 -0.80730 -0.80730 Alpha virt. eigenvalues -- -0.22243 -0.14309 -0.14309 -0.14309 0.35769 Alpha virt. eigenvalues -- 0.35769 0.35769 0.55017 0.55017 0.55017 Alpha virt. eigenvalues -- 0.55483 0.97599 1.26896 1.26896 1.93494 Alpha virt. eigenvalues -- 1.93494 1.93494 3.35807 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 6.677903 0.294116 0.294116 0.294116 0.294116 2 H 0.294116 0.270350 -0.009352 -0.009352 -0.009352 3 H 0.294116 -0.009352 0.270350 -0.009352 -0.009352 4 H 0.294116 -0.009352 -0.009352 0.270350 -0.009352 5 H 0.294116 -0.009352 -0.009352 -0.009352 0.270350 Mulliken charges: 1 1 N -0.854366 2 H 0.463591 3 H 0.463591 4 H 0.463591 5 H 0.463591 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.000000 Electronic spatial extent (au): = 25.9317 Charge= 1.0000 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= -4.2941 YY= -4.2941 ZZ= -4.2941 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= 2.0865 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8293 YYYY= -7.8293 ZZZZ= -7.8293 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6277 XXZZ= -1.6277 YYZZ= -1.6277 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.566475052089D+01 E-N=-1.597632578897D+02 KE= 5.606628447890D+01 Symmetry A KE= 4.764889404138D+01 Symmetry B1 KE= 2.805796812506D+00 Symmetry B2 KE= 2.805796812506D+00 Symmetry B3 KE= 2.805796812506D+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 0.000000000 2 1 0.000000000 0.000000000 -0.029220802 3 1 -0.027549636 0.000000000 0.009740267 4 1 0.013774818 0.023858685 0.009740267 5 1 0.013774818 -0.023858685 0.009740267 ------------------------------------------------------------------- Cartesian Forces: Max 0.029220802 RMS 0.015089557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029220802 RMS 0.015619176 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 R4 0.00000 0.00000 0.00000 0.37230 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 RFO step: Lambda=-8.95826005D-03 EMin= 5.08230769D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04096733 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.46D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.02922 0.00000 -0.07664 -0.07664 1.94536 R2 2.02201 -0.02922 0.00000 -0.07664 -0.07664 1.94536 R3 2.02201 -0.02922 0.00000 -0.07664 -0.07664 1.94536 R4 2.02201 -0.02922 0.00000 -0.07664 -0.07664 1.94536 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.029221 0.000450 NO RMS Force 0.015619 0.000300 NO Maximum Displacement 0.076643 0.001800 NO RMS Displacement 0.040967 0.001200 NO Predicted change in Energy=-4.584375D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.029442 3 1 0 0.970568 0.000000 -0.343147 4 1 0 -0.485284 -0.840536 -0.343147 5 1 0 -0.485284 0.840536 -0.343147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.029442 0.000000 3 H 1.029442 1.681072 0.000000 4 H 1.029442 1.681072 1.681072 0.000000 5 H 1.029442 1.681072 1.681072 1.681072 0.000000 Stoichiometry H4N(1+) Framework group TD[O(N),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.594349 0.594349 0.594349 3 1 0 -0.594349 -0.594349 0.594349 4 1 0 -0.594349 0.594349 -0.594349 5 1 0 0.594349 -0.594349 -0.594349 --------------------------------------------------------------------- Rotational constants (GHZ): 177.4431595 177.4431595 177.4431595 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of A symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 5 symmetry adapted cartesian basis functions of B3 symmetry. There are 8 symmetry adapted basis functions of A symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. There are 5 symmetry adapted basis functions of B3 symmetry. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 16.2819055441 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 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= 23 RedAO= T EigKep= 2.97D-02 NBF= 8 5 5 5 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 5 5 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/110075/Gau-5738.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) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=919898. 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) = -56.8938947153 A.U. after 9 cycles NFock= 9 Conv=0.14D-09 -V/T= 2.0106 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 0.000000000 2 1 0.000000000 0.000000000 -0.000007821 3 1 -0.000007374 0.000000000 0.000002607 4 1 0.000003687 0.000006386 0.000002607 5 1 0.000003687 -0.000006386 0.000002607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007821 RMS 0.000004039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007821 RMS 0.000004181 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -4.67D-03 DEPred=-4.58D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.53D-01 DXNew= 5.0454D-01 4.5986D-01 Trust test= 1.02D+00 RLast= 1.53D-01 DXMaxT set to 4.60D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.37452 R2 0.00221 0.37452 R3 0.00221 0.00221 0.37452 R4 0.00221 0.00221 0.00221 0.37452 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05082 0.05715 0.08641 0.16000 0.16000 Eigenvalues --- 0.37230 0.37230 0.37230 0.38116 RFO step: Lambda= 0.00000000D+00 EMin= 5.08230769D-02 Quartic linear search produced a step of 0.00024. Iteration 1 RMS(Cart)= 0.00000971 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.16D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94536 -0.00001 -0.00002 0.00000 -0.00002 1.94535 R2 1.94536 -0.00001 -0.00002 0.00000 -0.00002 1.94535 R3 1.94536 -0.00001 -0.00002 0.00000 -0.00002 1.94535 R4 1.94536 -0.00001 -0.00002 0.00000 -0.00002 1.94535 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-3.167351D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0294 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0294 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0294 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0294 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -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 0.000000 2 1 0 0.000000 0.000000 1.029442 3 1 0 0.970568 0.000000 -0.343147 4 1 0 -0.485284 -0.840536 -0.343147 5 1 0 -0.485284 0.840536 -0.343147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.029442 0.000000 3 H 1.029442 1.681072 0.000000 4 H 1.029442 1.681072 1.681072 0.000000 5 H 1.029442 1.681072 1.681072 1.681072 0.000000 Stoichiometry H4N(1+) Framework group TD[O(N),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.594349 0.594349 0.594349 3 1 0 -0.594349 -0.594349 0.594349 4 1 0 -0.594349 0.594349 -0.594349 5 1 0 0.594349 -0.594349 -0.594349 --------------------------------------------------------------------- Rotational constants (GHZ): 177.4431595 177.4431595 177.4431595 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.71464 -1.24845 -0.82654 -0.82654 -0.82654 Alpha virt. eigenvalues -- -0.21083 -0.12974 -0.12974 -0.12974 0.34076 Alpha virt. eigenvalues -- 0.34076 0.34076 0.57141 0.57141 0.57141 Alpha virt. eigenvalues -- 0.60086 0.99424 1.24922 1.24922 1.98400 Alpha virt. eigenvalues -- 1.98400 1.98400 3.37977 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 6.634410 0.302314 0.302314 0.302314 0.302314 2 H 0.302314 0.264260 -0.009163 -0.009163 -0.009163 3 H 0.302314 -0.009163 0.264260 -0.009163 -0.009163 4 H 0.302314 -0.009163 -0.009163 0.264260 -0.009163 5 H 0.302314 -0.009163 -0.009163 -0.009163 0.264260 Mulliken charges: 1 1 N -0.843665 2 H 0.460916 3 H 0.460916 4 H 0.460916 5 H 0.460916 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.000000 Electronic spatial extent (au): = 24.8890 Charge= 1.0000 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= -4.3719 YY= -4.3719 ZZ= -4.3719 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= 1.8306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4048 YYYY= -7.4048 ZZZZ= -7.4048 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6334 XXZZ= -1.6334 YYZZ= -1.6334 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.628190554408D+01 E-N=-1.610497073343D+02 KE= 5.629726850899D+01 Symmetry A KE= 4.766629999454D+01 Symmetry B1 KE= 2.876989504817D+00 Symmetry B2 KE= 2.876989504817D+00 Symmetry B3 KE= 2.876989504817D+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 H,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Variables: B1=1.02944235 B2=1.02944235 B3=1.02944235 B4=1.02944235 A1=109.47122063 A2=109.47122063 A3=109.47122063 D1=120. D2=-120. 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\H4N1(1+)\BESSELMAN\22-Apr-2 017\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\H4N(+1) opt\\1,1\ N,0.,0.,0.\H,0.,0.,1.029442347\H,0.9705675526,0.,-0.343147449\H,-0.485 2837763,-0.8405361566,-0.343147449\H,-0.4852837763,0.8405361566,-0.343 147449\\Version=EM64L-G09RevD.01\State=1-A1\HF=-56.8938947\RMSD=1.446e -10\RMSF=4.039e-06\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0.,0.\PG=TD [O(N1),4C3(H1)]\\@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 0 minutes 32.7 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 11:13:36 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=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=2,18=1,28=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-13362/110075/Gau-5738.chk" ----------- H4N(+1) opt ----------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0. H,0,0.,0.,1.029442347 H,0,0.9705675526,0.,-0.343147449 H,0,-0.4852837763,-0.8405361566,-0.343147449 H,0,-0.4852837763,0.8405361566,-0.343147449 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0294 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0294 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0294 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.0294 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 120.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.000000 2 1 0 0.000000 0.000000 1.029442 3 1 0 0.970568 0.000000 -0.343147 4 1 0 -0.485284 -0.840536 -0.343147 5 1 0 -0.485284 0.840536 -0.343147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 H 1.029442 0.000000 3 H 1.029442 1.681072 0.000000 4 H 1.029442 1.681072 1.681072 0.000000 5 H 1.029442 1.681072 1.681072 1.681072 0.000000 Stoichiometry H4N(1+) Framework group TD[O(N),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.000000 2 1 0 0.594349 0.594349 0.594349 3 1 0 -0.594349 -0.594349 0.594349 4 1 0 -0.594349 0.594349 -0.594349 5 1 0 0.594349 -0.594349 -0.594349 --------------------------------------------------------------------- Rotational constants (GHZ): 177.4431595 177.4431595 177.4431595 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of A symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 5 symmetry adapted cartesian basis functions of B3 symmetry. There are 8 symmetry adapted basis functions of A symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. There are 5 symmetry adapted basis functions of B3 symmetry. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 16.2819055441 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 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= 23 RedAO= T EigKep= 2.97D-02 NBF= 8 5 5 5 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 5 5 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/110075/Gau-5738.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) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=919898. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -56.8938947153 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0106 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 23 NBasis= 23 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 23 NOA= 5 NOB= 5 NVA= 18 NVB= 18 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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=11111 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=899235. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.00D-15 1.11D-08 XBig12= 2.74D+00 8.88D-01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.00D-15 1.11D-08 XBig12= 4.14D-02 8.33D-02. 9 vectors produced by pass 2 Test12= 1.00D-15 1.11D-08 XBig12= 2.37D-04 7.88D-03. 9 vectors produced by pass 3 Test12= 1.00D-15 1.11D-08 XBig12= 5.43D-08 9.51D-05. 9 vectors produced by pass 4 Test12= 1.00D-15 1.11D-08 XBig12= 2.04D-11 2.00D-06. 4 vectors produced by pass 5 Test12= 1.00D-15 1.11D-08 XBig12= 6.16D-15 3.57D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 7.18 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) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (A1) (E) (E) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.71464 -1.24845 -0.82654 -0.82654 -0.82654 Alpha virt. eigenvalues -- -0.21083 -0.12974 -0.12974 -0.12974 0.34076 Alpha virt. eigenvalues -- 0.34076 0.34076 0.57141 0.57141 0.57141 Alpha virt. eigenvalues -- 0.60086 0.99424 1.24922 1.24922 1.98400 Alpha virt. eigenvalues -- 1.98400 1.98400 3.37977 Condensed to atoms (all electrons): 1 2 3 4 5 1 N 6.634410 0.302314 0.302314 0.302314 0.302314 2 H 0.302314 0.264260 -0.009163 -0.009163 -0.009163 3 H 0.302314 -0.009163 0.264260 -0.009163 -0.009163 4 H 0.302314 -0.009163 -0.009163 0.264260 -0.009163 5 H 0.302314 -0.009163 -0.009163 -0.009163 0.264260 Mulliken charges: 1 1 N -0.843665 2 H 0.460916 3 H 0.460916 4 H 0.460916 5 H 0.460916 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 1.000000 APT charges: 1 1 N -0.328373 2 H 0.332093 3 H 0.332093 4 H 0.332093 5 H 0.332093 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 1.000000 Electronic spatial extent (au): = 24.8890 Charge= 1.0000 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= -4.3719 YY= -4.3719 ZZ= -4.3719 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 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= 1.8306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.4048 YYYY= -7.4048 ZZZZ= -7.4048 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -1.6334 XXZZ= -1.6334 YYZZ= -1.6334 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.628190554408D+01 E-N=-1.610497073343D+02 KE= 5.629726850899D+01 Symmetry A KE= 4.766629999454D+01 Symmetry B1 KE= 2.876989504817D+00 Symmetry B2 KE= 2.876989504817D+00 Symmetry B3 KE= 2.876989504817D+00 Exact polarizability: 7.177 0.000 7.177 0.000 0.000 7.177 Approx polarizability: 8.627 0.000 8.627 0.000 0.000 8.627 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 --- -0.0016 -0.0016 -0.0014 68.3500 68.3500 68.3500 Low frequencies --- 1522.1656 1522.1656 1522.1656 Diagonal vibrational polarizability: 2.6273116 2.6273116 2.6273116 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 T2 T2 T2 Frequencies -- 1522.1656 1522.1656 1522.1656 Red. masses -- 1.1564 1.1564 1.1564 Frc consts -- 1.5786 1.5786 1.5786 IR Inten -- 188.2560 188.2560 188.2560 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 0.11 0.00 0.00 0.00 0.11 0.00 2 1 0.23 0.24 -0.37 -0.36 0.22 0.24 0.25 -0.38 0.22 3 1 -0.24 -0.23 -0.37 -0.36 0.22 -0.24 0.24 -0.38 -0.23 4 1 0.24 -0.23 -0.37 -0.38 -0.24 0.23 -0.22 -0.37 -0.24 5 1 -0.23 0.24 -0.37 -0.38 -0.25 -0.23 -0.22 -0.36 0.24 4 5 6 E E A1 Frequencies -- 1753.1599 1753.1599 3363.3454 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 1.8251 1.8251 6.7170 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.22 0.41 -0.18 -0.34 -0.02 0.36 -0.29 -0.29 -0.29 3 1 0.22 -0.41 -0.18 0.34 0.02 0.36 0.29 0.29 -0.29 4 1 0.22 0.41 0.18 0.34 -0.02 -0.36 0.29 -0.29 0.29 5 1 -0.22 -0.41 0.18 -0.34 0.02 -0.36 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 3484.2537 3484.2537 3484.2537 Red. masses -- 1.0943 1.0943 1.0943 Frc consts -- 7.8268 7.8268 7.8268 IR Inten -- 198.8369 198.8369 198.8369 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.08 0.00 0.08 0.00 0.00 0.00 0.00 0.08 2 1 -0.29 -0.28 -0.29 -0.28 -0.29 -0.29 -0.29 -0.29 -0.28 3 1 -0.29 -0.28 0.29 -0.29 -0.29 0.29 0.29 0.29 -0.28 4 1 0.29 -0.29 0.29 -0.28 0.29 -0.29 -0.29 0.29 -0.28 5 1 0.29 -0.29 -0.29 -0.28 0.29 0.29 0.29 -0.29 -0.28 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 18.03437 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 10.17081 10.17081 10.17081 X 0.17631 0.00000 0.98433 Y 0.98433 0.00000 -0.17631 Z 0.00000 1.00000 0.00000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 8.51592 8.51592 8.51592 Rotational constants (GHZ): 177.44316 177.44316 177.44316 Zero-point vibrational energy 130924.8 (Joules/Mol) 31.29179 (Kcal/Mol) Vibrational temperatures: 2190.05 2190.05 2190.05 2522.40 2522.40 (Kelvin) 4839.10 5013.06 5013.06 5013.06 Zero-point correction= 0.049867 (Hartree/Particle) Thermal correction to Energy= 0.052716 Thermal correction to Enthalpy= 0.053660 Thermal correction to Gibbs Free Energy= 0.032549 Sum of electronic and zero-point Energies= -56.844028 Sum of electronic and thermal Energies= -56.841179 Sum of electronic and thermal Enthalpies= -56.840235 Sum of electronic and thermal Free Energies= -56.861345 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 33.080 6.230 44.431 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.612 Rotational 0.889 2.981 9.779 Vibrational 31.302 0.268 0.040 Q Log10(Q) Ln(Q) Total Bot 0.106738D-14 -14.971680 -34.473568 Total V=0 0.923274D+08 7.965331 18.340852 Vib (Bot) 0.115881D-22 -22.935986 -52.812059 Vib (V=0) 0.100236D+01 0.001025 0.002361 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.301028D+07 6.478607 14.917543 Rotational 0.305984D+02 1.485699 3.420948 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 -0.000007821 3 1 -0.000007374 0.000000000 0.000002607 4 1 0.000003687 0.000006386 0.000002607 5 1 0.000003687 -0.000006386 0.000002607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007821 RMS 0.000004039 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007821 RMS 0.000004181 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.42624 R2 0.00173 0.42624 R3 0.00173 0.00173 0.42624 R4 0.00173 0.00173 0.00173 0.42624 A1 0.00140 0.00140 -0.00088 -0.00192 0.02206 A2 0.00219 -0.00057 0.00244 -0.00406 -0.00960 A3 0.00428 -0.00344 -0.00380 0.00296 -0.01455 A4 -0.00057 0.00219 0.00244 -0.00406 -0.00960 A5 -0.00344 0.00428 -0.00380 0.00296 -0.01455 A6 -0.00387 -0.00387 0.00361 0.00413 0.02624 D1 -0.00271 -0.00271 -0.00191 0.00733 -0.01525 D2 0.00223 0.00223 -0.00573 0.00127 0.00920 D3 -0.00294 0.00517 -0.00287 0.00064 0.00460 D4 -0.00517 0.00294 0.00287 -0.00064 -0.00460 A2 A3 A4 A5 A6 A2 0.04177 A3 -0.02528 0.08160 A4 -0.00198 0.02708 0.04177 A5 0.02708 -0.03925 -0.02528 0.08160 A6 -0.03199 -0.02960 -0.03199 -0.02960 0.09694 D1 -0.01261 0.01671 -0.01261 0.01671 0.00704 D2 -0.01066 0.00812 -0.01066 0.00812 -0.00411 D3 -0.01609 -0.00088 0.00544 0.00900 -0.00206 D4 -0.00544 -0.00900 0.01609 0.00088 0.00206 D1 D2 D3 D4 D1 0.03412 D2 0.00179 0.02120 D3 0.00089 0.01060 0.02151 D4 -0.00089 -0.01060 0.01091 0.02151 ITU= 0 Eigenvalues --- 0.04380 0.04943 0.07546 0.14694 0.14722 Eigenvalues --- 0.42488 0.42489 0.42501 0.43144 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000969 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.84D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.94536 -0.00001 0.00000 -0.00002 -0.00002 1.94535 R2 1.94536 -0.00001 0.00000 -0.00002 -0.00002 1.94535 R3 1.94536 -0.00001 0.00000 -0.00002 -0.00002 1.94535 R4 1.94536 -0.00001 0.00000 -0.00002 -0.00002 1.94535 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-2.835535D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0294 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0294 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0294 -DE/DX = 0.0 ! ! R4 R(1,5) 1.0294 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-10\Freq\RB3LYP\6-31G(d)\H4N1(1+)\BESSELMAN\22-Apr-2 017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq\\H4N(+1) opt\\1,1\N,0.,0.,0.\H,0.,0.,1.029442347\H,0.9705675526, 0.,-0.343147449\H,-0.4852837763,-0.8405361566,-0.343147449\H,-0.485283 7763,0.8405361566,-0.343147449\\Version=EM64L-G09RevD.01\State=1-A1\HF =-56.8938947\RMSD=0.000e+00\RMSF=4.039e-06\ZeroPoint=0.0498666\Thermal =0.052716\Dipole=0.,0.,0.\DipoleDeriv=-0.3283734,0.,0.,0.,-0.3283734,0 .,0.,0.,-0.3283734,0.3021913,0.,0.,0.,0.3021913,0.,0.,0.,0.3918975,0.3 819302,0.,-0.028192,0.,0.3021913,0.,-0.028192,0.,0.3121586,0.322126,0. 034528,0.014096,0.034528,0.3619954,0.024415,0.014096,0.024415,0.312158 6,0.322126,-0.034528,0.014096,-0.034528,0.3619954,-0.024415,0.014096,- 0.024415,0.3121586\Polar=7.1772684,0.,7.1772684,0.,0.,7.1772684\PG=TD [O(N1),4C3(H1)]\NImag=0\\0.71748209,0.,0.71748209,0.,0.,0.71748209,-0. 06602162,0.,0.,0.05758825,0.,-0.06602162,0.,0.,0.05758825,0.,0.,-0.406 06832,0.,0.,0.42623946,-0.36828535,0.,0.10686637,0.00673552,0.,-0.0005 3883,0.38527821,0.,-0.06602162,0.,0.,-0.00111326,0.,0.,0.05758825,0.10 686637,0.,-0.10380459,0.03860728,0.,-0.00672371,-0.11585590,0.,0.09854 949,-0.14158756,-0.13088403,-0.05343318,0.00084893,0.00339862,0.000269 42,-0.01186419,-0.03038984,-0.01480887,0.13951074,-0.13088403,-0.29271 942,-0.09254899,0.00339862,0.00477332,0.00046664,0.00157283,0.00477332 ,0.00304870,0.14189392,0.30335572,-0.05343318,-0.09254899,-0.10380459, -0.01930364,-0.03343489,-0.00672371,0.00476418,0.01434921,0.00598941,0 .05792795,0.10033415,0.09854949,-0.14158756,0.13088403,-0.05343318,0.0 0084893,-0.00339862,0.00026942,-0.01186419,0.03038984,-0.01480887,0.01 309208,-0.01598133,0.01004469,0.13951074,0.13088403,-0.29271942,0.0925 4899,-0.00339862,0.00477332,-0.00046664,-0.00157283,0.00477332,-0.0030 4870,0.01598133,-0.02018294,0.01130051,-0.14189392,0.30335572,-0.05343 318,0.09254899,-0.10380459,-0.01930364,0.03343489,-0.00672371,0.004764 18,-0.01434921,0.00598941,0.01004469,-0.01130051,0.00598941,0.05792795 ,-0.10033415,0.09854949\\0.,0.,0.,0.,0.,0.00000782,0.00000737,0.,-0.00 000261,-0.00000369,-0.00000639,-0.00000261,-0.00000369,0.00000639,-0.0 0000261\\\@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 0 minutes 26.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 11:13:38 2017.