Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/378593/Gau-30157.inp" -scrdir="/scratch/webmo-13362/378593/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30158. 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 25-Apr-2019 ****************************************** ---------------------------------------------- #N PBE1PBE/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=-13/1,2,3; 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=-13/1,2,3; 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; -- N2 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 Variables: B1 1.13073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1307 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.130728 --------------------------------------------------------------------- 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 0.565364 2 7 0 0.000000 0.000000 -0.565364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.4556633 56.4556633 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.9318485267 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= 30 RedAO= T EigKep= 7.05D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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 (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (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=992529. 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(RPBE1PBE) = -109.398096102 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0103 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.51352 -14.51209 -1.13503 -0.57746 -0.46723 Alpha occ. eigenvalues -- -0.46723 -0.43739 Alpha virt. eigenvalues -- -0.02413 -0.02413 0.41616 0.61224 0.63361 Alpha virt. eigenvalues -- 0.63361 0.65886 0.77282 0.77282 0.77954 Alpha virt. eigenvalues -- 1.23419 1.46328 1.46328 1.53501 1.53501 Alpha virt. eigenvalues -- 1.93252 1.93252 2.39700 2.58073 2.58073 Alpha virt. eigenvalues -- 2.79891 3.31095 3.60088 Condensed to atoms (all electrons): 1 2 1 N 6.472115 0.527885 2 N 0.527885 6.472115 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): = 39.6897 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= -10.1423 YY= -10.1423 ZZ= -11.6054 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4877 YY= 0.4877 ZZ= -0.9754 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= -8.1395 YYYY= -8.1395 ZZZZ= -31.5233 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.7132 XXZZ= -6.2395 YYZZ= -6.2395 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.293184852671D+01 E-N=-3.013943133506D+02 KE= 1.082871744805D+02 Symmetry AG KE= 5.289665190492D+01 Symmetry B1G KE= 1.281150084480D-34 Symmetry B2G KE= 2.051345964770D-32 Symmetry B3G KE= 1.770827479203D-32 Symmetry AU KE= 4.235670582530D-34 Symmetry B1U KE= 4.868333943231D+01 Symmetry B2U KE= 3.353591571644D+00 Symmetry B3U KE= 3.353591571644D+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 0.079510867 2 7 0.000000000 0.000000000 -0.079510867 ------------------------------------------------------------------- Cartesian Forces: Max 0.079510867 RMS 0.045905621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.079510867 RMS 0.079510867 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 1.49036 ITU= 0 Eigenvalues --- 1.49036 RFO step: Lambda=-4.22990608D-03 EMin= 1.49036074D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03761744 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.63D-18 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.13677 -0.07951 0.00000 -0.05320 -0.05320 2.08357 Item Value Threshold Converged? Maximum Force 0.079511 0.000450 NO RMS Force 0.079511 0.000300 NO Maximum Displacement 0.026600 0.001800 NO RMS Displacement 0.037617 0.001200 NO Predicted change in Energy=-2.120939D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.014076 2 7 0 0.000000 0.000000 1.116652 --------------------------------------------------------------------- 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 0.551288 2 7 0 0.000000 0.000000 -0.551288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.3753987 59.3753987 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.5173605184 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= 30 RedAO= T EigKep= 6.26D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/378593/Gau-30158.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 (SGG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (DLTU) (SGU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) ExpMin= 2.12D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 1009 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=992529. 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(RPBE1PBE) = -109.400280165 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0088 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 -0.000097816 2 7 0.000000000 0.000000000 0.000097816 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097816 RMS 0.000056474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000097816 RMS 0.000097816 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -2.18D-03 DEPred=-2.12D-03 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 5.32D-02 DXNew= 5.0454D-01 1.5960D-01 Trust test= 1.03D+00 RLast= 5.32D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.49643 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.49643 RFO step: Lambda= 0.00000000D+00 EMin= 1.49642933D+00 Quartic linear search produced a step of -0.00111. Iteration 1 RMS(Cart)= 0.00004190 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.81D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08357 0.00010 0.00006 0.00000 0.00006 2.08363 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-3.168988D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1026 -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 0.014076 2 7 0 0.000000 0.000000 1.116652 --------------------------------------------------------------------- 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 0.551288 2 7 0 0.000000 0.000000 -0.551288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.3753987 59.3753987 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) Virtual (PIG) (PIG) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.50653 -14.50473 -1.15177 -0.56960 -0.47605 Alpha occ. eigenvalues -- -0.47605 -0.43839 Alpha virt. eigenvalues -- -0.01091 -0.01091 0.42998 0.60554 0.62833 Alpha virt. eigenvalues -- 0.62833 0.65967 0.77755 0.77755 0.81355 Alpha virt. eigenvalues -- 1.26125 1.45419 1.45419 1.55951 1.55951 Alpha virt. eigenvalues -- 1.94976 1.94976 2.42259 2.60957 2.60957 Alpha virt. eigenvalues -- 2.85072 3.31744 3.62250 Condensed to atoms (all electrons): 1 2 1 N 6.455614 0.544386 2 N 0.544386 6.455614 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): = 38.7603 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= -10.0569 YY= -10.0569 ZZ= -11.5832 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5087 YY= 0.5087 ZZ= -1.0175 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= -8.0067 YYYY= -8.0067 ZZZZ= -30.4389 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6689 XXZZ= -6.0429 YYZZ= -6.0429 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.351736051840D+01 E-N=-3.026826290661D+02 KE= 1.084439877719D+02 Symmetry AG KE= 5.302098391033D+01 Symmetry B1G KE= 1.390184367702D-34 Symmetry B2G KE= 9.289724474385D-33 Symmetry B3G KE= 6.422847495218D-32 Symmetry AU KE= 4.670988446726D-34 Symmetry B1U KE= 4.866036592381D+01 Symmetry B2U KE= 3.381318968886D+00 Symmetry B3U KE= 3.381318968886D+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=1.10257625 1\1\GINC-COMPUTE-0-6\FOpt\RPBE1PBE\6-31G(d)\N2\ZDANOVSKAIA\25-Apr-2019 \0\\#N PBE1PBE/6-31G(d) OPT FREQ Geom=Connectivity\\N2\\0,1\N,0.,0.,0. 0140758739\N,0.,0.,1.1166521261\\Version=EM64L-G09RevD.01\State=1-SGG\ HF=-109.4002802\RMSD=1.954e-09\RMSF=5.647e-05\Dipole=0.,0.,0.\Quadrupo le=0.378237,0.378237,-0.7564741,0.,0.,0.\PG=D*H [C*(N1.N1)]\\@ The arm of the moral universe is long, but it bends toward justice. -- Martin Luther King, Jr. Job cpu time: 0 days 0 hours 0 minutes 2.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 25 19:05:45 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/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=-13,116=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-13362/378593/Gau-30158.chk" -- N2 -- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.0140758739 N,0,0.,0.,1.1166521261 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1026 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 0.014076 2 7 0 0.000000 0.000000 1.116652 --------------------------------------------------------------------- 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 0.551288 2 7 0 0.000000 0.000000 -0.551288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 59.3753987 59.3753987 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of AG symmetry. There are 1 symmetry adapted cartesian basis functions of B1G symmetry. There are 3 symmetry adapted cartesian basis functions of B2G symmetry. There are 3 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 3 symmetry adapted cartesian basis functions of B2U symmetry. There are 3 symmetry adapted cartesian basis functions of B3U symmetry. There are 8 symmetry adapted basis functions of AG symmetry. There are 1 symmetry adapted basis functions of B1G symmetry. There are 3 symmetry adapted basis functions of B2G symmetry. There are 3 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 3 symmetry adapted basis functions of B2U symmetry. There are 3 symmetry adapted basis functions of B3U symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 23.5173605184 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= 30 RedAO= T EigKep= 6.26D-03 NBF= 8 1 3 3 1 8 3 3 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 8 1 3 3 1 8 3 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/378593/Gau-30158.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) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=992529. 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(RPBE1PBE) = -109.400280165 A.U. after 1 cycles NFock= 1 Conv=0.31D-09 -V/T= 2.0088 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 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=970195. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 2.68D-15 1.67D-08 XBig12= 1.23D+01 2.34D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 2.68D-15 1.67D-08 XBig12= 7.18D+00 1.46D+00. 6 vectors produced by pass 2 Test12= 2.68D-15 1.67D-08 XBig12= 3.82D-02 7.81D-02. 6 vectors produced by pass 3 Test12= 2.68D-15 1.67D-08 XBig12= 1.68D-04 5.38D-03. 6 vectors produced by pass 4 Test12= 2.68D-15 1.67D-08 XBig12= 2.66D-07 2.34D-04. 6 vectors produced by pass 5 Test12= 2.68D-15 1.67D-08 XBig12= 1.87D-10 7.77D-06. 1 vectors produced by pass 6 Test12= 2.68D-15 1.67D-08 XBig12= 3.22D-13 2.35D-07. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 37 with 6 vectors. Isotropic polarizability for W= 0.000000 8.56 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) (SGU) (SGG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (DLTU) (DLTU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -14.50653 -14.50473 -1.15177 -0.56960 -0.47605 Alpha occ. eigenvalues -- -0.47605 -0.43839 Alpha virt. eigenvalues -- -0.01091 -0.01091 0.42998 0.60554 0.62833 Alpha virt. eigenvalues -- 0.62833 0.65967 0.77755 0.77755 0.81355 Alpha virt. eigenvalues -- 1.26125 1.45419 1.45419 1.55951 1.55951 Alpha virt. eigenvalues -- 1.94976 1.94976 2.42259 2.60957 2.60957 Alpha virt. eigenvalues -- 2.85072 3.31744 3.62250 Condensed to atoms (all electrons): 1 2 1 N 6.455614 0.544386 2 N 0.544386 6.455614 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): = 38.7603 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= -10.0569 YY= -10.0569 ZZ= -11.5832 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5087 YY= 0.5087 ZZ= -1.0175 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= -8.0067 YYYY= -8.0067 ZZZZ= -30.4389 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6689 XXZZ= -6.0429 YYZZ= -6.0429 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.351736051840D+01 E-N=-3.026826291086D+02 KE= 1.084439877868D+02 Symmetry AG KE= 5.302098390863D+01 Symmetry B1G KE= 1.390184366995D-34 Symmetry B2G KE= 2.251868786398D-32 Symmetry B3G KE= 7.067380702374D-32 Symmetry AU KE= 4.670988532161D-34 Symmetry B1U KE= 4.866036592688D+01 Symmetry B2U KE= 3.381318975640D+00 Symmetry B3U KE= 3.381318975640D+00 Exact polarizability: 6.140 0.000 6.140 0.000 0.000 13.410 Approx polarizability: 8.109 0.000 8.109 0.000 0.000 25.790 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 --- 0.0013 0.0013 0.0017 10.5661 10.5661 2497.2738 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 -- 2497.2738 Red. masses -- 14.0031 Frc consts -- 51.4524 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 30.395437 30.395437 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) 2.84957 Rotational constant (GHZ): 59.375399 Zero-point vibrational energy 14937.0 (Joules/Mol) 3.57003 (Kcal/Mol) Vibrational temperatures: 3593.02 (Kelvin) Zero-point correction= 0.005689 (Hartree/Particle) Thermal correction to Energy= 0.008050 Thermal correction to Enthalpy= 0.008994 Thermal correction to Gibbs Free Energy= -0.012756 Sum of electronic and zero-point Energies= -109.394591 Sum of electronic and thermal Energies= -109.392230 Sum of electronic and thermal Enthalpies= -109.391286 Sum of electronic and thermal Free Energies= -109.413036 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 5.051 4.970 45.776 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.924 Rotational 0.592 1.987 9.851 Vibrational 3.570 0.002 0.000 Q Log10(Q) Ln(Q) Total Bot 0.736402D+06 5.867115 13.509532 Total V=0 0.304764D+09 8.483964 19.535049 Vib (Bot) 0.241632D-02 -2.616846 -6.025511 Vib (V=0) 0.100001D+01 0.000003 0.000006 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582553D+07 6.765335 15.577760 Rotational 0.523150D+02 1.718626 3.957283 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 -0.000097826 2 7 0.000000000 0.000000000 0.000097826 ------------------------------------------------------------------- Cartesian Forces: Max 0.000097826 RMS 0.000056480 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000097826 RMS 0.000097826 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 1.65241 ITU= 0 Eigenvalues --- 1.65241 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00004186 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.81D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08357 0.00010 0.00000 0.00006 0.00006 2.08363 Item Value Threshold Converged? Maximum Force 0.000098 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.000030 0.001800 YES RMS Displacement 0.000042 0.001200 YES Predicted change in Energy=-2.895738D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1026 -DE/DX = 0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RPBE1PBE\6-31G(d)\N2\ZDANOVSKAIA\25-Apr-2019 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31G(d) Freq\\N2\\0,1\N,0.,0.,0.0140758739\N,0.,0.,1.1166521261\\Version=EM64L -G09RevD.01\State=1-SGG\HF=-109.4002802\RMSD=3.135e-10\RMSF=5.648e-05\ ZeroPoint=0.0056892\Thermal=0.0080497\Dipole=0.,0.,0.\DipoleDeriv=0.,0 .,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.\Polar=6.1403449,0.,6 .1403449,0.,0.,13.4101571\PG=D*H [C*(N1.N1)]\NImag=0\\0.00002958,0.,0. 00002958,0.,0.,1.65240753,-0.00002958,0.,0.,0.00002958,0.,-0.00002958, 0.,0.,0.00002958,0.,0.,-1.65240753,0.,0.,1.65240753\\0.,0.,0.00009783, 0.,0.,-0.00009783\\\@ THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 0 minutes 2.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 25 19:05:47 2019.