Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/378590/Gau-30007.inp" -scrdir="/scratch/webmo-13362/378590/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30008. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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; ---- NNH2 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.22222 B2 1.04399 B3 1.04399 A1 124.16343 A2 124.16343 D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2222 estimate D2E/DX2 ! ! R2 R(1,3) 1.044 estimate D2E/DX2 ! ! R3 R(1,4) 1.044 estimate D2E/DX2 ! ! A1 A(2,1,3) 124.1634 estimate D2E/DX2 ! ! A2 A(2,1,4) 124.1634 estimate D2E/DX2 ! ! A3 A(3,1,4) 111.6731 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 1.222220 3 1 0 0.863841 0.000000 -0.586260 4 1 0 -0.863841 0.000000 -0.586260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.222220 0.000000 3 H 1.043993 2.004201 0.000000 4 H 1.043993 2.004201 1.727682 0.000000 Stoichiometry H2N2 Framework group C2V[C2(NN),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.461439 2 7 0 0.000000 0.000000 0.760781 3 1 0 0.000000 0.863841 -1.047699 4 1 0 0.000000 -0.863841 -1.047699 --------------------------------------------------------------------- Rotational constants (GHZ): 335.9962508 38.4176835 34.4757405 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.3142948098 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.40D-02 NBF= 18 2 6 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 8 ExpMin= 1.61D-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 (A1) (A1) (A1) (A1) (B2) (A1) (B1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1062354. 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) = -110.472875213 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0087 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.50825 -14.39795 -1.05581 -0.73263 -0.57351 Alpha occ. eigenvalues -- -0.41603 -0.39766 -0.20059 Alpha virt. eigenvalues -- -0.02430 0.06345 0.14161 0.36691 0.64553 Alpha virt. eigenvalues -- 0.65192 0.73220 0.74641 0.76067 0.79720 Alpha virt. eigenvalues -- 0.81635 0.92172 0.94481 1.21401 1.48725 Alpha virt. eigenvalues -- 1.49825 1.69466 1.90979 1.94807 2.18426 Alpha virt. eigenvalues -- 2.30824 2.50226 2.67531 2.73947 3.46545 Alpha virt. eigenvalues -- 3.71984 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.469379 0.356232 0.275611 0.275611 2 N 0.356232 7.034584 -0.065591 -0.065591 3 H 0.275611 -0.065591 0.569672 -0.097927 4 H 0.275611 -0.065591 -0.097927 0.569672 Mulliken charges: 1 1 N -0.376834 2 N -0.259635 3 H 0.318234 4 H 0.318234 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.259635 2 N -0.259635 Electronic spatial extent (au): = 59.1222 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.4217 Tot= 3.4217 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8640 YY= -11.3290 ZZ= -11.9959 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1344 YY= 0.4006 ZZ= -0.2663 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.3888 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0766 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.2861 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7159 YYYY= -15.2289 ZZZZ= -45.0744 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4366 XXZZ= -9.0026 YYZZ= -9.6598 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.231429480977D+01 E-N=-3.227520496816D+02 KE= 1.095162219147D+02 Symmetry A1 KE= 1.001822439707D+02 Symmetry A2 KE= 6.030341332169D-35 Symmetry B1 KE= 3.202995562210D+00 Symmetry B2 KE= 6.130982381873D+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 0.016009310 2 7 0.000000000 0.000000000 -0.014687040 3 1 0.000696149 0.000000000 -0.000661135 4 1 -0.000696149 0.000000000 -0.000661135 ------------------------------------------------------------------- Cartesian Forces: Max 0.016009310 RMS 0.006283912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014687040 RMS 0.005575035 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.94406 R2 0.00000 0.40720 R3 0.00000 0.00000 0.40720 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00446 ITU= 0 Eigenvalues --- 0.00446 0.16000 0.16000 0.40720 0.40720 Eigenvalues --- 0.94406 RFO step: Lambda=-2.33233107D-04 EMin= 4.46434760D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00468025 RMS(Int)= 0.00000073 Iteration 2 RMS(Cart)= 0.00000073 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.65D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.30966 -0.01469 0.00000 -0.01555 -0.01555 2.29411 R2 1.97286 0.00095 0.00000 0.00232 0.00232 1.97519 R3 1.97286 0.00095 0.00000 0.00232 0.00232 1.97519 A1 2.16706 0.00010 0.00000 0.00064 0.00064 2.16770 A2 2.16706 0.00010 0.00000 0.00064 0.00064 2.16770 A3 1.94906 -0.00021 0.00000 -0.00128 -0.00128 1.94778 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.014687 0.000450 NO RMS Force 0.005575 0.000300 NO Maximum Displacement 0.010489 0.001800 NO RMS Displacement 0.004680 0.001200 NO Predicted change in Energy=-1.166463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.002680 2 7 0 0.000000 0.000000 1.216670 3 1 0 0.864483 0.000000 -0.584825 4 1 0 -0.864483 0.000000 -0.584825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.213989 0.000000 3 H 1.045224 1.998177 0.000000 4 H 1.045224 1.998177 1.728966 0.000000 Stoichiometry H2N2 Framework group C2V[C2(NN),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.457682 2 7 0 0.000000 0.000000 0.756307 3 1 0 0.000000 0.864483 -1.045187 4 1 0 0.000000 -0.864483 -1.045187 --------------------------------------------------------------------- Rotational constants (GHZ): 335.4975760 38.8706588 34.8347178 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.4606909033 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.36D-02 NBF= 18 2 6 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/378590/Gau-30008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1062354. 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) = -110.473018951 A.U. after 9 cycles NFock= 9 Conv=0.95D-09 -V/T= 2.0085 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 0.005248492 2 7 0.000000000 0.000000000 -0.002915541 3 1 0.000675200 0.000000000 -0.001166475 4 1 -0.000675200 0.000000000 -0.001166475 ------------------------------------------------------------------- Cartesian Forces: Max 0.005248492 RMS 0.001818428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002915541 RMS 0.001327690 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-04 DEPred=-1.17D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.60D-02 DXNew= 5.0454D-01 4.7923D-02 Trust test= 1.23D+00 RLast= 1.60D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.78601 R2 0.07699 0.40375 R3 0.07699 -0.00345 0.40375 A1 0.02486 0.00000 0.00000 0.16040 A2 0.02486 0.00000 0.00000 0.00040 0.16040 A3 -0.04973 0.00000 0.00000 -0.00079 -0.00079 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16159 D1 0.00000 0.00446 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.15600 0.16000 0.37278 0.40720 Eigenvalues --- 0.81990 RFO step: Lambda=-1.61160751D-05 EMin= 4.46434760D-03 Quartic linear search produced a step of 0.27970. Iteration 1 RMS(Cart)= 0.00224585 RMS(Int)= 0.00000762 Iteration 2 RMS(Cart)= 0.00000805 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.79D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29411 -0.00292 -0.00435 -0.00057 -0.00492 2.28919 R2 1.97519 0.00121 0.00065 0.00329 0.00394 1.97912 R3 1.97519 0.00121 0.00065 0.00329 0.00394 1.97912 A1 2.16770 0.00039 0.00018 0.00292 0.00310 2.17080 A2 2.16770 0.00039 0.00018 0.00292 0.00310 2.17080 A3 1.94778 -0.00077 -0.00036 -0.00583 -0.00619 1.94159 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002916 0.000450 NO RMS Force 0.001328 0.000300 NO Maximum Displacement 0.004867 0.001800 NO RMS Displacement 0.002248 0.001200 NO Predicted change in Energy=-1.592963D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.005256 2 7 0 0.000000 0.000000 1.216642 3 1 0 0.864378 0.000000 -0.586099 4 1 0 -0.864378 0.000000 -0.586099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.211386 0.000000 3 H 1.047306 1.999256 0.000000 4 H 1.047306 1.999256 1.728757 0.000000 Stoichiometry H2N2 Framework group C2V[C2(NN),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.456062 2 7 0 0.000000 0.000000 0.755324 3 1 0 0.000000 0.864378 -1.047417 4 1 0 0.000000 -0.864378 -1.047417 --------------------------------------------------------------------- Rotational constants (GHZ): 335.5786420 38.9688111 34.9144030 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.4905329610 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.35D-02 NBF= 18 2 6 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/378590/Gau-30008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=1062354. 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) = -110.473036240 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0085 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 0.000451740 2 7 0.000000000 0.000000000 0.000118473 3 1 0.000187297 0.000000000 -0.000285106 4 1 -0.000187297 0.000000000 -0.000285106 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451740 RMS 0.000193829 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000315566 RMS 0.000191620 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 1 2 3 DE= -1.73D-05 DEPred=-1.59D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 5.0454D-01 3.1847D-02 Trust test= 1.09D+00 RLast= 1.06D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.88403 R2 0.09704 0.38863 R3 0.09704 -0.01857 0.38863 A1 0.02966 -0.00433 -0.00433 0.15916 A2 0.02966 -0.00433 -0.00433 -0.00084 0.15916 A3 -0.05933 0.00865 0.00865 0.00167 0.00167 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15665 D1 0.00000 0.00446 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00446 0.14381 0.16000 0.34105 0.40720 Eigenvalues --- 0.92421 RFO step: Lambda=-4.63514466D-07 EMin= 4.46434760D-03 Quartic linear search produced a step of 0.12607. Iteration 1 RMS(Cart)= 0.00056386 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.80D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28919 0.00012 -0.00062 0.00042 -0.00020 2.28899 R2 1.97912 0.00032 0.00050 0.00045 0.00095 1.98007 R3 1.97912 0.00032 0.00050 0.00045 0.00095 1.98007 A1 2.17080 0.00009 0.00039 0.00025 0.00064 2.17144 A2 2.17080 0.00009 0.00039 0.00025 0.00064 2.17144 A3 1.94159 -0.00017 -0.00078 -0.00050 -0.00128 1.94031 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000192 0.000300 YES Maximum Displacement 0.000842 0.001800 YES RMS Displacement 0.000564 0.001200 YES Predicted change in Energy=-4.532165D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2114 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0473 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.0473 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 124.3775 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 124.3775 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 111.2449 -DE/DX = -0.0002 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.005256 2 7 0 0.000000 0.000000 1.216642 3 1 0 0.864378 0.000000 -0.586099 4 1 0 -0.864378 0.000000 -0.586099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.211386 0.000000 3 H 1.047306 1.999256 0.000000 4 H 1.047306 1.999256 1.728757 0.000000 Stoichiometry H2N2 Framework group C2V[C2(NN),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.456062 2 7 0 0.000000 0.000000 0.755324 3 1 0 0.000000 0.864378 -1.047417 4 1 0 0.000000 -0.864378 -1.047417 --------------------------------------------------------------------- Rotational constants (GHZ): 335.5786420 38.9688111 34.9144030 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.50929 -14.39647 -1.06143 -0.73294 -0.57359 Alpha occ. eigenvalues -- -0.41958 -0.39771 -0.20046 Alpha virt. eigenvalues -- -0.02156 0.06255 0.14134 0.37361 0.64268 Alpha virt. eigenvalues -- 0.64978 0.73488 0.74719 0.76487 0.79740 Alpha virt. eigenvalues -- 0.81247 0.92095 0.94635 1.21902 1.49286 Alpha virt. eigenvalues -- 1.49452 1.69029 1.91423 1.94930 2.18569 Alpha virt. eigenvalues -- 2.32028 2.51243 2.68438 2.74755 3.46756 Alpha virt. eigenvalues -- 3.72054 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.453237 0.366019 0.274095 0.274095 2 N 0.366019 7.029114 -0.067584 -0.067584 3 H 0.274095 -0.067584 0.581810 -0.102025 4 H 0.274095 -0.067584 -0.102025 0.581810 Mulliken charges: 1 1 N -0.367446 2 N -0.259964 3 H 0.313705 4 H 0.313705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.259964 2 N -0.259964 Electronic spatial extent (au): = 58.8213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.3955 Tot= 3.3955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8430 YY= -11.3508 ZZ= -12.0312 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1013 YY= 0.3909 ZZ= -0.2896 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.2830 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0739 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.1833 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6808 YYYY= -15.3629 ZZZZ= -44.8006 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4458 XXZZ= -8.9461 YYZZ= -9.6695 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.249053296104D+01 E-N=-3.231123043851D+02 KE= 1.095447966798D+02 Symmetry A1 KE= 1.002101586598D+02 Symmetry A2 KE= 5.926467101864D-35 Symmetry B1 KE= 3.211550254187D+00 Symmetry B2 KE= 6.123087765797D+00 B after Tr= 0.000000 0.000000 0.000228 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: N N,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 Variables: B1=1.21138629 B2=1.04730616 B3=1.04730616 A1=124.37753909 A2=124.37753909 D1=180. 1\1\GINC-COMPUTE-0-6\FOpt\RPBE1PBE\6-31G(d)\H2N2\ZDANOVSKAIA\25-Apr-20 19\0\\#N PBE1PBE/6-31G(d) OPT FREQ Geom=Connectivity\\NNH2\\0,1\N,0.,0 .,0.005255736\N,0.,0.,1.2166420234\H,0.8643783338,0.,-0.5860988793\H,- 0.8643783338,0.,-0.5860988793\\Version=EM64L-G09RevD.01\State=1-A1\HF= -110.4730362\RMSD=7.058e-09\RMSF=1.938e-04\Dipole=0.,0.,-1.3359006\Qua drupole=0.2906172,-0.0753137,-0.2153035,0.,0.,0.\PG=C02V [C2(N1N1),SGV (H2)]\\@ A CHEMICAL PHYSICIST MAKES PRECISE MEASUREMENTS ON IMPURE COMPOUNDS. A THEORETICAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON PURE COMPOUNDS. AN EXPERIMENTAL PHYSICAL CHEMIST MAKES IMPRECISE MEASUREMENTS ON IMPURE COMPOUNDS. Job cpu time: 0 days 0 hours 0 minutes 4.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 25 19:04:07 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-13362/378590/Gau-30008.chk" ---- NNH2 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,0.,0.005255736 N,0,0.,0.,1.2166420234 H,0,0.8643783338,0.,-0.5860988793 H,0,-0.8643783338,0.,-0.5860988793 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2114 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0473 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0473 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 124.3775 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 124.3775 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 111.2449 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 0.005256 2 7 0 0.000000 0.000000 1.216642 3 1 0 0.864378 0.000000 -0.586099 4 1 0 -0.864378 0.000000 -0.586099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 N 1.211386 0.000000 3 H 1.047306 1.999256 0.000000 4 H 1.047306 1.999256 1.728757 0.000000 Stoichiometry H2N2 Framework group C2V[C2(NN),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.456062 2 7 0 0.000000 0.000000 0.755324 3 1 0 0.000000 0.864378 -1.047417 4 1 0 0.000000 -0.864378 -1.047417 --------------------------------------------------------------------- Rotational constants (GHZ): 335.5786420 38.9688111 34.9144030 Standard basis: 6-31G(d) (6D, 7F) There are 18 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 64 primitive gaussians, 34 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.4905329610 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.35D-02 NBF= 18 2 6 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/378590/Gau-30008.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1062354. 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) = -110.473036240 A.U. after 1 cycles NFock= 1 Conv=0.10D-08 -V/T= 2.0085 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 8 NBE= 8 NFC= 0 NFV= 0 NROrb= 34 NOA= 8 NOB= 8 NVA= 26 NVB= 26 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1039629. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.73D-15 8.33D-09 XBig12= 2.02D+01 3.02D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.73D-15 8.33D-09 XBig12= 3.64D+00 9.76D-01. 12 vectors produced by pass 2 Test12= 1.73D-15 8.33D-09 XBig12= 3.88D-02 8.45D-02. 12 vectors produced by pass 3 Test12= 1.73D-15 8.33D-09 XBig12= 6.23D-05 2.29D-03. 12 vectors produced by pass 4 Test12= 1.73D-15 8.33D-09 XBig12= 8.99D-08 1.24D-04. 6 vectors produced by pass 5 Test12= 1.73D-15 8.33D-09 XBig12= 1.04D-10 2.75D-06. 1 vectors produced by pass 6 Test12= 1.73D-15 8.33D-09 XBig12= 5.78D-14 1.06D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 67 with 12 vectors. Isotropic polarizability for W= 0.000000 14.35 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) Virtual (B1) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (A2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.50929 -14.39647 -1.06143 -0.73294 -0.57359 Alpha occ. eigenvalues -- -0.41958 -0.39771 -0.20046 Alpha virt. eigenvalues -- -0.02156 0.06255 0.14134 0.37361 0.64268 Alpha virt. eigenvalues -- 0.64978 0.73488 0.74719 0.76487 0.79740 Alpha virt. eigenvalues -- 0.81247 0.92095 0.94635 1.21902 1.49286 Alpha virt. eigenvalues -- 1.49452 1.69029 1.91423 1.94930 2.18569 Alpha virt. eigenvalues -- 2.32028 2.51243 2.68438 2.74755 3.46756 Alpha virt. eigenvalues -- 3.72054 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.453237 0.366018 0.274095 0.274095 2 N 0.366018 7.029114 -0.067584 -0.067584 3 H 0.274095 -0.067584 0.581810 -0.102025 4 H 0.274095 -0.067584 -0.102025 0.581810 Mulliken charges: 1 1 N -0.367446 2 N -0.259964 3 H 0.313705 4 H 0.313705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.259964 2 N -0.259964 APT charges: 1 1 N 0.380412 2 N -0.366813 3 H -0.006799 4 H -0.006799 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.366813 2 N -0.366813 Electronic spatial extent (au): = 58.8213 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.3955 Tot= 3.3955 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.8430 YY= -11.3508 ZZ= -12.0312 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1013 YY= 0.3909 ZZ= -0.2896 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -6.2830 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0739 XZZ= 0.0000 YZZ= 0.0000 YYZ= -3.1833 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6808 YYYY= -15.3629 ZZZZ= -44.8006 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4458 XXZZ= -8.9461 YYZZ= -9.6695 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.249053296104D+01 E-N=-3.231123043166D+02 KE= 1.095447966533D+02 Symmetry A1 KE= 1.002101586552D+02 Symmetry A2 KE= 5.926466977403D-35 Symmetry B1 KE= 3.211550253798D+00 Symmetry B2 KE= 6.123087744303D+00 Exact polarizability: 6.673 0.000 13.920 0.000 0.000 22.453 Approx polarizability: 9.145 0.000 16.336 0.000 0.000 35.209 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 --- -71.6036 -32.5223 -18.3677 -0.0014 -0.0010 -0.0007 Low frequencies --- 1004.4090 1354.6876 1683.4355 Diagonal vibrational polarizability: 3.2008709 0.6849824 0.6196981 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B1 B2 A1 Frequencies -- 1004.4073 1354.6869 1683.4355 Red. masses -- 1.3299 1.3021 4.8392 Frc consts -- 0.7905 1.4079 8.0801 IR Inten -- 119.9927 8.9360 25.5642 Atom AN X Y Z X Y Z X Y Z 1 7 0.15 0.00 0.00 0.00 0.12 0.00 0.00 0.00 0.34 2 7 -0.05 0.00 0.00 0.00 -0.09 0.00 0.00 0.00 -0.42 3 1 -0.70 0.00 0.00 0.00 -0.27 -0.64 0.00 0.26 0.53 4 1 -0.70 0.00 0.00 0.00 -0.27 0.64 0.00 -0.26 0.53 4 5 6 A1 B2 A1 Frequencies -- 1791.7934 3012.6805 3064.2114 Red. masses -- 1.2307 1.1124 1.0258 Frc consts -- 2.3280 5.9485 5.6747 IR Inten -- 7.3151 186.8268 110.1220 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 0.00 0.09 0.00 0.00 0.00 0.03 2 7 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.02 3 1 0.00 -0.38 -0.59 0.00 -0.60 0.37 0.00 0.61 -0.35 4 1 0.00 0.38 -0.59 0.00 -0.60 -0.37 0.00 -0.61 -0.35 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 7 and mass 14.00307 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 30.02180 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.377998 46.312452 51.690450 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 16.10522 1.87021 1.67563 Rotational constants (GHZ): 335.57864 38.96881 34.91440 Zero-point vibrational energy 71244.9 (Joules/Mol) 17.02794 (Kcal/Mol) Vibrational temperatures: 1445.12 1949.09 2422.09 2577.99 4334.57 (Kelvin) 4408.71 Zero-point correction= 0.027136 (Hartree/Particle) Thermal correction to Energy= 0.030017 Thermal correction to Enthalpy= 0.030961 Thermal correction to Gibbs Free Energy= 0.006216 Sum of electronic and zero-point Energies= -110.445900 Sum of electronic and thermal Energies= -110.443019 Sum of electronic and thermal Enthalpies= -110.442075 Sum of electronic and thermal Free Energies= -110.466821 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.836 6.523 52.082 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.131 Rotational 0.889 2.981 15.828 Vibrational 17.059 0.561 0.122 Q Log10(Q) Ln(Q) Total Bot 0.138357D-02 -2.859000 -6.583090 Total V=0 0.419324D+10 9.622550 22.156739 Vib (Bot) 0.333203D-12 -12.477291 -28.730024 Vib (V=0) 0.100985D+01 0.004259 0.009806 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.646562D+07 6.810610 15.682010 Rotational 0.642215D+03 2.807681 6.464924 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000451744 2 7 0.000000000 0.000000000 0.000118476 3 1 0.000187298 0.000000000 -0.000285110 4 1 -0.000187298 0.000000000 -0.000285110 ------------------------------------------------------------------- Cartesian Forces: Max 0.000451744 RMS 0.000193831 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000315569 RMS 0.000191622 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.81930 R2 0.07024 0.33106 R3 0.07024 0.01834 0.33106 A1 0.02216 -0.01017 -0.00522 0.12612 A2 0.02216 -0.00522 -0.01017 -0.07540 0.12612 A3 -0.04431 0.01538 0.01538 -0.05072 -0.05072 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.10144 D1 0.00000 0.04869 ITU= 0 Eigenvalues --- 0.04869 0.14161 0.20130 0.31294 0.33647 Eigenvalues --- 0.84278 Angle between quadratic step and forces= 29.49 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00061727 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.65D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28919 0.00012 0.00000 -0.00014 -0.00014 2.28905 R2 1.97912 0.00032 0.00000 0.00102 0.00102 1.98014 R3 1.97912 0.00032 0.00000 0.00102 0.00102 1.98014 A1 2.17080 0.00009 0.00000 0.00069 0.00069 2.17148 A2 2.17080 0.00009 0.00000 0.00069 0.00069 2.17148 A3 1.94159 -0.00017 0.00000 -0.00137 -0.00137 1.94022 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000316 0.000450 YES RMS Force 0.000192 0.000300 YES Maximum Displacement 0.000884 0.001800 YES RMS Displacement 0.000617 0.001200 YES Predicted change in Energy=-4.900177D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2114 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0473 -DE/DX = 0.0003 ! ! R3 R(1,4) 1.0473 -DE/DX = 0.0003 ! ! A1 A(2,1,3) 124.3775 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 124.3775 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 111.2449 -DE/DX = -0.0002 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RPBE1PBE\6-31G(d)\H2N2\ZDANOVSKAIA\25-Apr-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RPBE1PBE/6-31G(d ) Freq\\NNH2\\0,1\N,0.,0.,0.005255736\N,0.,0.,1.2166420234\H,0.8643783 338,0.,-0.5860988793\H,-0.8643783338,0.,-0.5860988793\\Version=EM64L-G 09RevD.01\State=1-A1\HF=-110.4730362\RMSD=1.036e-09\RMSF=1.938e-04\Zer oPoint=0.0271357\Thermal=0.0300172\Dipole=0.,0.,-1.3359005\DipoleDeriv =0.7343391,0.,0.,0.,-0.2362636,0.,0.,0.,0.6431596,-0.3901846,0.,0.,0., -0.314625,0.,0.,0.,-0.39563,-0.1720772,0.,0.1951433,0.,0.2754443,0.,0. 2531502,0.,-0.1237648,-0.1720772,0.,-0.1951433,0.,0.2754443,0.,-0.2531 502,0.,-0.1237648\Polar=13.9196171,0.,6.6734013,0.,0.,22.4530269\PG=C0 2V [C2(N1N1),SGV(H2)]\NImag=0\\0.64774067,0.,0.12641893,0.,0.,0.887776 11,-0.13069084,0.,0.,0.07685746,0.,-0.04167213,0.,0.,0.01368584,0.,0., -0.68454114,0.,0.,0.81930393,-0.25852491,0.,0.06116113,0.02691669,0.,0 .03900961,0.26419506,0.,-0.04237340,0.,0.,0.01399315,0.,0.,0.01409235, 0.08548542,0.,-0.10161749,0.03549183,0.,-0.06738139,-0.11057399,0.,0.1 5067874,-0.25852491,0.,-0.06116113,0.02691669,0.,-0.03900961,-0.032586 84,0.,-0.01040325,0.26419506,0.,-0.04237340,0.,0.,0.01399315,0.,0.,0.0 1428790,0.,0.,0.01409235,-0.08548542,0.,-0.10161749,-0.03549183,0.,-0. 06738139,0.01040325,0.,0.01832014,0.11057399,0.,0.15067874\\0.,0.,-0.0 0045174,0.,0.,-0.00011848,-0.00018730,0.,0.00028511,0.00018730,0.,0.00 028511\\\@ WORK FAITHFULLY FOR EIGHT HOURS A DAY AND DON'T WORRY. IN TIME YOU MAY BECOME BOSS AND WORK TWELVE HOURS A DAY AND HAVE ALL THE WORRY. Job cpu time: 0 days 0 hours 0 minutes 3.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 25 19:04:10 2019.