Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/378591/Gau-30057.inp" -scrdir="/scratch/webmo-13362/378591/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 30058. 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; ------------ H2NNH2 (C2h) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N N 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 H 1 B5 2 A4 3 D3 0 Variables: B1 1.48541 B2 1.02234 B3 1.02234 B4 1.02234 B5 1.02234 A1 103.10827 A2 103.10827 A3 103.10827 A4 103.10827 D1 106.50785 D2 180. D3 73.49215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4854 estimate D2E/DX2 ! ! R2 R(1,5) 1.0223 estimate D2E/DX2 ! ! R3 R(1,6) 1.0223 estimate D2E/DX2 ! ! R4 R(2,3) 1.0223 estimate D2E/DX2 ! ! R5 R(2,4) 1.0223 estimate D2E/DX2 ! ! A1 A(2,1,5) 103.1083 estimate D2E/DX2 ! ! A2 A(2,1,6) 103.1083 estimate D2E/DX2 ! ! A3 A(5,1,6) 102.5973 estimate D2E/DX2 ! ! A4 A(1,2,3) 103.1083 estimate D2E/DX2 ! ! A5 A(1,2,4) 103.1083 estimate D2E/DX2 ! ! A6 A(3,2,4) 102.5973 estimate D2E/DX2 ! ! D1 D(5,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(5,1,2,4) -73.4922 estimate D2E/DX2 ! ! D3 D(6,1,2,3) 73.4922 estimate D2E/DX2 ! ! D4 D(6,1,2,4) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 25 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 1.485414 3 1 0 0.995700 0.000000 1.717272 4 1 0 -0.282925 0.954658 1.717272 5 1 0 -0.995700 0.000000 -0.231858 6 1 0 0.282925 -0.954658 -0.231858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.485414 0.000000 3 H 1.985054 1.022339 0.000000 4 H 1.985054 1.022339 1.595698 0.000000 5 H 1.022339 1.985054 2.786535 2.284410 0.000000 6 H 1.022339 1.985054 2.284410 2.786535 1.595698 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2H[SGH(N2),X(H4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.742707 0.000000 2 7 0 0.000000 -0.742707 0.000000 3 1 0 -0.595697 -0.974565 0.797849 4 1 0 -0.595697 -0.974565 -0.797849 5 1 0 0.595697 0.974565 -0.797849 6 1 0 0.595697 0.974565 0.797849 --------------------------------------------------------------------- Rotational constants (GHZ): 136.7772875 24.4050868 22.8209617 Standard basis: 6-31G(d) (6D, 7F) There are 13 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of BG symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of BU symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of BU symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.9200237165 Hartrees. NAtoms= 6 NActive= 6 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= 38 RedAO= T EigKep= 9.82D-03 NBF= 13 6 6 13 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 13 6 6 13 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 (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) Virtual (AG) (BU) (BU) (AU) (BG) (BU) (AU) (AG) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=1161139. 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) = -111.722387718 A.U. after 11 cycles NFock= 11 Conv=0.22D-08 -V/T= 2.0086 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) Virtual (AG) (BU) (AU) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -14.39977 -14.39965 -0.96175 -0.77111 -0.52607 Alpha occ. eigenvalues -- -0.44516 -0.41403 -0.36194 -0.21065 Alpha virt. eigenvalues -- 0.09169 0.12029 0.16350 0.18458 0.20458 Alpha virt. eigenvalues -- 0.67207 0.69791 0.70686 0.77106 0.79677 Alpha virt. eigenvalues -- 0.80298 0.91952 0.95647 0.95949 0.97288 Alpha virt. eigenvalues -- 1.21165 1.32672 1.49330 1.62030 1.71549 Alpha virt. eigenvalues -- 2.09050 2.09666 2.21659 2.26046 2.35163 Alpha virt. eigenvalues -- 2.51287 2.69917 3.63945 3.85809 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.942161 0.177590 -0.040573 -0.040573 0.307359 0.307359 2 N 0.177590 6.942161 0.307359 0.307359 -0.040573 -0.040573 3 H -0.040573 0.307359 0.437368 -0.032496 0.006234 -0.004552 4 H -0.040573 0.307359 -0.032496 0.437368 -0.004552 0.006234 5 H 0.307359 -0.040573 0.006234 -0.004552 0.437368 -0.032496 6 H 0.307359 -0.040573 -0.004552 0.006234 -0.032496 0.437368 Mulliken charges: 1 1 N -0.653321 2 N -0.653321 3 H 0.326661 4 H 0.326661 5 H 0.326661 6 H 0.326661 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): = 83.5780 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= -13.4607 YY= -14.0593 ZZ= -10.5064 XY= 4.3828 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7852 YY= -1.3838 ZZ= 2.1690 XY= 4.3828 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= -17.4989 YYYY= -64.2625 ZZZZ= -17.1047 XXXY= -1.4625 XXXZ= 0.0000 YYYX= 2.0303 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.3719 XXZZ= -4.8632 YYZZ= -11.3112 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.1770 N-N= 4.092002371653D+01 E-N=-3.428606294701D+02 KE= 1.107683186572D+02 Symmetry AG KE= 5.451387673461D+01 Symmetry BG KE= 2.894413409109D+00 Symmetry AU KE= 2.502196434942D+00 Symmetry BU KE= 5.085783207856D+01 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 -0.000202407 -0.000271094 0.006999003 2 7 0.000202407 0.000271094 -0.006999003 3 1 -0.001350689 0.000610873 -0.000322061 4 1 0.000969487 -0.001121437 -0.000322061 5 1 0.001350689 -0.000610873 0.000322061 6 1 -0.000969487 0.001121437 0.000322061 ------------------------------------------------------------------- Cartesian Forces: Max 0.006999003 RMS 0.002442744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007637845 RMS 0.002122563 Search for a local minimum. Step number 1 out of a maximum of 25 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 R5 R1 0.33957 R2 0.00000 0.43967 R3 0.00000 0.00000 0.43967 R4 0.00000 0.00000 0.00000 0.43967 R5 0.00000 0.00000 0.00000 0.00000 0.43967 A1 0.00000 0.00000 0.00000 0.00000 0.00000 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 A1 A2 A3 A4 A5 A1 0.16000 A2 0.00000 0.16000 A3 0.00000 0.00000 0.16000 A4 0.00000 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.00000 0.16000 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 A6 D1 D2 D3 D4 A6 0.16000 D1 0.00000 0.00230 D2 0.00000 0.00000 0.00230 D3 0.00000 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.06952 0.06952 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.33957 0.43967 0.43967 Eigenvalues --- 0.43967 0.43967 RFO step: Lambda=-2.10907512D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00830379 RMS(Int)= 0.00002613 Iteration 2 RMS(Cart)= 0.00002001 RMS(Int)= 0.00000535 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000535 ClnCor: largest displacement from symmetrization is 3.07D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80703 -0.00764 0.00000 -0.02248 -0.02248 2.78455 R2 1.93194 -0.00139 0.00000 -0.00316 -0.00316 1.92878 R3 1.93194 -0.00139 0.00000 -0.00316 -0.00316 1.92878 R4 1.93194 -0.00139 0.00000 -0.00316 -0.00316 1.92878 R5 1.93194 -0.00139 0.00000 -0.00316 -0.00316 1.92878 A1 1.79958 -0.00016 0.00000 -0.00223 -0.00223 1.79735 A2 1.79958 -0.00016 0.00000 -0.00223 -0.00223 1.79735 A3 1.79066 -0.00052 0.00000 -0.00750 -0.00751 1.78315 A4 1.79958 -0.00016 0.00000 -0.00223 -0.00223 1.79735 A5 1.79958 -0.00016 0.00000 -0.00223 -0.00223 1.79735 A6 1.79066 -0.00052 0.00000 -0.00750 -0.00751 1.78315 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.28268 -0.00066 0.00000 -0.00943 -0.00943 -1.29211 D3 1.28268 0.00066 0.00000 0.00943 0.00943 1.29211 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.007638 0.000450 NO RMS Force 0.002123 0.000300 NO Maximum Displacement 0.011258 0.001800 NO RMS Displacement 0.008296 0.001200 NO Predicted change in Energy=-1.055156D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.002270 0.003040 0.005957 2 7 0 -0.002270 -0.003040 1.479457 3 1 0 0.991593 0.000694 1.711796 4 1 0 -0.281092 0.950917 1.711796 5 1 0 -0.991593 -0.000694 -0.226382 6 1 0 0.281092 -0.950917 -0.226382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.473519 0.000000 3 H 1.971966 1.020666 0.000000 4 H 1.971966 1.020666 1.588285 0.000000 5 H 1.020666 1.971966 2.773006 2.273084 0.000000 6 H 1.020666 1.971966 2.273084 2.773006 1.588285 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2H[SGH(N2),X(H4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.736759 0.000000 2 7 0 0.000000 -0.736759 0.000000 3 1 0 -0.598779 -0.966019 0.794143 4 1 0 -0.598779 -0.966019 -0.794143 5 1 0 0.598779 0.966019 -0.794143 6 1 0 0.598779 0.966019 0.794143 --------------------------------------------------------------------- Rotational constants (GHZ): 137.2308635 24.7619681 23.1702229 Standard basis: 6-31G(d) (6D, 7F) There are 13 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of BG symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of BU symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of BU symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1414910491 Hartrees. NAtoms= 6 NActive= 6 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= 38 RedAO= T EigKep= 9.53D-03 NBF= 13 6 6 13 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 13 6 6 13 Initial guess from the checkpoint file: "/scratch/webmo-13362/378591/Gau-30058.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001260 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=1161139. 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) = -111.722486100 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0083 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 -0.000758679 -0.001016139 0.001725198 2 7 0.000758679 0.001016139 -0.001725198 3 1 0.000114836 -0.000048830 0.000816764 4 1 -0.000079448 0.000096228 0.000816764 5 1 -0.000114836 0.000048830 -0.000816764 6 1 0.000079448 -0.000096228 -0.000816764 ------------------------------------------------------------------- Cartesian Forces: Max 0.001725198 RMS 0.000813073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001383529 RMS 0.000761162 Search for a local minimum. Step number 2 out of a maximum of 25 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= -9.84D-05 DEPred=-1.06D-04 R= 9.32D-01 TightC=F SS= 1.41D+00 RLast= 2.92D-02 DXNew= 5.0454D-01 8.7750D-02 Trust test= 9.32D-01 RLast= 2.92D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.31323 R2 0.00555 0.44299 R3 0.00555 0.00332 0.44299 R4 0.00555 0.00332 0.00332 0.44299 R5 0.00555 0.00332 0.00332 0.00332 0.44299 A1 0.03820 0.00907 0.00907 0.00907 0.00907 A2 0.03820 0.00907 0.00907 0.00907 0.00907 A3 -0.03868 -0.00684 -0.00684 -0.00684 -0.00684 A4 0.03820 0.00907 0.00907 0.00907 0.00907 A5 0.03820 0.00907 0.00907 0.00907 0.00907 A6 -0.03868 -0.00684 -0.00684 -0.00684 -0.00684 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.03574 0.00802 0.00802 0.00802 0.00802 D3 -0.03574 -0.00802 -0.00802 -0.00802 -0.00802 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.16985 A2 0.00985 0.16985 A3 -0.00105 -0.00105 0.15325 A4 0.00985 0.00985 -0.00105 0.16985 A5 0.00985 0.00985 -0.00105 0.00985 0.16985 A6 -0.00105 -0.00105 -0.00675 -0.00105 -0.00105 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00743 0.00743 0.00058 0.00743 0.00743 D3 -0.00743 -0.00743 -0.00058 -0.00743 -0.00743 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.15325 D1 0.00000 0.00230 D2 0.00058 0.00000 0.00763 D3 -0.00058 0.00000 -0.00533 0.00763 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06988 0.07581 0.14293 0.16000 Eigenvalues --- 0.16000 0.16000 0.35703 0.43967 0.43967 Eigenvalues --- 0.43967 0.46580 RFO step: Lambda=-4.91253256D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.07126. Iteration 1 RMS(Cart)= 0.00496773 RMS(Int)= 0.00003061 Iteration 2 RMS(Cart)= 0.00002318 RMS(Int)= 0.00002376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002376 ClnCor: largest displacement from symmetrization is 7.92D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78455 -0.00009 0.00160 -0.00711 -0.00551 2.77903 R2 1.92878 0.00030 0.00023 -0.00034 -0.00011 1.92866 R3 1.92878 0.00030 0.00023 -0.00034 -0.00011 1.92866 R4 1.92878 0.00030 0.00023 -0.00034 -0.00011 1.92866 R5 1.92878 0.00030 0.00023 -0.00034 -0.00011 1.92866 A1 1.79735 0.00138 0.00016 0.00810 0.00824 1.80559 A2 1.79735 0.00138 0.00016 0.00810 0.00824 1.80559 A3 1.78315 -0.00038 0.00053 -0.00185 -0.00136 1.78179 A4 1.79735 0.00138 0.00016 0.00810 0.00824 1.80559 A5 1.79735 0.00138 0.00016 0.00810 0.00824 1.80559 A6 1.78315 -0.00038 0.00053 -0.00185 -0.00136 1.78179 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.29211 0.00044 0.00067 0.00296 0.00368 -1.28843 D3 1.29211 -0.00044 -0.00067 -0.00296 -0.00368 1.28843 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.001384 0.000450 NO RMS Force 0.000761 0.000300 NO Maximum Displacement 0.007958 0.001800 NO RMS Displacement 0.004956 0.001200 NO Predicted change in Energy=-2.521594D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000418 0.000560 0.007407 2 7 0 -0.000418 -0.000560 1.478007 3 1 0 0.992046 0.002111 1.716008 4 1 0 -0.279862 0.951754 1.716008 5 1 0 -0.992046 -0.002111 -0.230594 6 1 0 0.279862 -0.951754 -0.230594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.470601 0.000000 3 H 1.975511 1.020605 0.000000 4 H 1.975511 1.020605 1.587316 0.000000 5 H 1.020605 1.975511 2.779549 2.281736 0.000000 6 H 1.020605 1.975511 2.281736 2.779549 1.587316 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2H[SGH(N2),X(H4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.735301 0.000000 2 7 0 0.000000 -0.735301 0.000000 3 1 0 -0.596127 -0.972735 0.793658 4 1 0 -0.596127 -0.972735 -0.793658 5 1 0 0.596127 0.972735 -0.793658 6 1 0 0.596127 0.972735 0.793658 --------------------------------------------------------------------- Rotational constants (GHZ): 137.8780852 24.7867703 23.1801479 Standard basis: 6-31G(d) (6D, 7F) There are 13 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of BG symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of BU symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of BU symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1615202063 Hartrees. NAtoms= 6 NActive= 6 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= 38 RedAO= T EigKep= 9.56D-03 NBF= 13 6 6 13 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 13 6 6 13 Initial guess from the checkpoint file: "/scratch/webmo-13362/378591/Gau-30058.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001031 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=1161139. 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) = -111.722507417 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0083 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 0.000053983 0.000072303 -0.000007698 2 7 -0.000053983 -0.000072303 0.000007698 3 1 0.000233599 -0.000227388 -0.000136340 4 1 -0.000284392 0.000159359 -0.000136340 5 1 -0.000233599 0.000227388 0.000136340 6 1 0.000284392 -0.000159359 0.000136340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284392 RMS 0.000169288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000300757 RMS 0.000220116 Search for a local minimum. Step number 3 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -2.13D-05 DEPred=-2.52D-05 R= 8.45D-01 TightC=F SS= 1.41D+00 RLast= 1.82D-02 DXNew= 5.0454D-01 5.4738D-02 Trust test= 8.45D-01 RLast= 1.82D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.28883 R2 0.00959 0.44415 R3 0.00959 0.00448 0.44415 R4 0.00959 0.00448 0.00448 0.44415 R5 0.00959 0.00448 0.00448 0.00448 0.44415 A1 0.04515 0.00437 0.00437 0.00437 0.00437 A2 0.04515 0.00437 0.00437 0.00437 0.00437 A3 -0.02231 -0.00328 -0.00328 -0.00328 -0.00328 A4 0.04515 0.00437 0.00437 0.00437 0.00437 A5 0.04515 0.00437 0.00437 0.00437 0.00437 A6 -0.02231 -0.00328 -0.00328 -0.00328 -0.00328 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.02914 0.00744 0.00744 0.00744 0.00744 D3 -0.02914 -0.00744 -0.00744 -0.00744 -0.00744 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.17345 A2 0.01345 0.17345 A3 -0.01724 -0.01724 0.16347 A4 0.01345 0.01345 -0.01724 0.17345 A5 0.01345 0.01345 -0.01724 0.01345 0.17345 A6 -0.01724 -0.01724 0.00347 -0.01724 -0.01724 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.01232 0.01232 -0.00062 0.01232 0.01232 D3 -0.01232 -0.01232 0.00062 -0.01232 -0.01232 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.16347 D1 0.00000 0.00230 D2 -0.00062 0.00000 0.00734 D3 0.00062 0.00000 -0.00504 0.00734 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 Eigenvalues --- 0.00230 0.06908 0.07218 0.16000 0.16000 Eigenvalues --- 0.16000 0.16807 0.35957 0.43967 0.43967 Eigenvalues --- 0.43967 0.46641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.50857877D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.87710 0.12290 Iteration 1 RMS(Cart)= 0.00143093 RMS(Int)= 0.00000317 Iteration 2 RMS(Cart)= 0.00000082 RMS(Int)= 0.00000299 ClnCor: largest displacement from symmetrization is 2.40D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77903 -0.00026 0.00068 -0.00123 -0.00055 2.77849 R2 1.92866 0.00019 0.00001 0.00041 0.00042 1.92909 R3 1.92866 0.00019 0.00001 0.00041 0.00042 1.92909 R4 1.92866 0.00019 0.00001 0.00041 0.00042 1.92909 R5 1.92866 0.00019 0.00001 0.00041 0.00042 1.92909 A1 1.80559 -0.00027 -0.00101 0.00026 -0.00075 1.80483 A2 1.80559 -0.00027 -0.00101 0.00026 -0.00075 1.80483 A3 1.78179 0.00030 0.00017 0.00240 0.00257 1.78436 A4 1.80559 -0.00027 -0.00101 0.00026 -0.00075 1.80483 A5 1.80559 -0.00027 -0.00101 0.00026 -0.00075 1.80483 A6 1.78179 0.00030 0.00017 0.00240 0.00257 1.78436 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.28843 0.00015 -0.00045 0.00274 0.00228 -1.28614 D3 1.28843 -0.00015 0.00045 -0.00274 -0.00228 1.28614 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000301 0.000450 YES RMS Force 0.000220 0.000300 YES Maximum Displacement 0.002163 0.001800 NO RMS Displacement 0.001431 0.001200 NO Predicted change in Energy=-1.759788D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000376 0.000504 0.007552 2 7 0 -0.000376 -0.000504 1.477862 3 1 0 0.992501 0.001052 1.715108 4 1 0 -0.281007 0.951890 1.715108 5 1 0 -0.992501 -0.001052 -0.229694 6 1 0 0.281007 -0.951890 -0.229694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.470311 0.000000 3 H 1.974857 1.020830 0.000000 4 H 1.974857 1.020830 1.589313 0.000000 5 H 1.020830 1.974857 2.778938 2.279601 0.000000 6 H 1.020830 1.974857 2.279601 2.778938 1.589313 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2H[SGH(N2),X(H4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.735156 0.000000 2 7 0 0.000000 -0.735156 0.000000 3 1 0 -0.595458 -0.971892 0.794657 4 1 0 -0.595458 -0.971892 -0.794657 5 1 0 0.595458 0.971892 -0.794657 6 1 0 0.595458 0.971892 0.794657 --------------------------------------------------------------------- Rotational constants (GHZ): 137.7195473 24.8059874 23.1878351 Standard basis: 6-31G(d) (6D, 7F) There are 13 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of BG symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of BU symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of BU symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1639728605 Hartrees. NAtoms= 6 NActive= 6 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= 38 RedAO= T EigKep= 9.55D-03 NBF= 13 6 6 13 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 13 6 6 13 Initial guess from the checkpoint file: "/scratch/webmo-13362/378591/Gau-30058.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000023 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=1161139. 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) = -111.722508989 A.U. after 7 cycles NFock= 7 Conv=0.22D-08 -V/T= 2.0083 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 -0.000023965 -0.000032097 -0.000121032 2 7 0.000023965 0.000032097 0.000121032 3 1 -0.000040200 0.000020674 0.000001392 4 1 0.000031245 -0.000032668 0.000001392 5 1 0.000040200 -0.000020674 -0.000001392 6 1 -0.000031245 0.000032668 -0.000001392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121032 RMS 0.000047544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128847 RMS 0.000041666 Search for a local minimum. Step number 4 out of a maximum of 25 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.57D-06 DEPred=-1.76D-06 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 5.19D-03 DXNew= 5.0454D-01 1.5573D-02 Trust test= 8.93D-01 RLast= 5.19D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 R4 R5 R1 0.32028 R2 -0.00082 0.44757 R3 -0.00082 0.00790 0.44757 R4 -0.00082 0.00790 0.00790 0.44757 R5 -0.00082 0.00790 0.00790 0.00790 0.44757 A1 0.05626 -0.00160 -0.00160 -0.00160 -0.00160 A2 0.05626 -0.00160 -0.00160 -0.00160 -0.00160 A3 -0.01473 -0.01210 -0.01210 -0.01210 -0.01210 A4 0.05626 -0.00160 -0.00160 -0.00160 -0.00160 A5 0.05626 -0.00160 -0.00160 -0.00160 -0.00160 A6 -0.01473 -0.01210 -0.01210 -0.01210 -0.01210 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00746 0.01978 0.01978 0.01978 0.01978 D3 -0.00746 -0.01978 -0.01978 -0.01978 -0.01978 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A1 A2 A3 A4 A5 A1 0.17857 A2 0.01857 0.17857 A3 -0.01725 -0.01725 0.12209 A4 0.01857 0.01857 -0.01725 0.17857 A5 0.01857 0.01857 -0.01725 0.01857 0.17857 A6 -0.01725 -0.01725 -0.03791 -0.01725 -0.01725 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00307 0.00307 0.01475 0.00307 0.00307 D3 -0.00307 -0.00307 -0.01475 -0.00307 -0.00307 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A6 D1 D2 D3 D4 A6 0.12209 D1 0.00000 0.00230 D2 0.01475 0.00000 0.01657 D3 -0.01475 0.00000 -0.01427 0.01657 D4 0.00000 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.06911 0.07503 0.16000 0.16000 Eigenvalues --- 0.16000 0.16602 0.40286 0.43967 0.43967 Eigenvalues --- 0.43967 0.47272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-4.29729990D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87525 0.10820 0.01655 Iteration 1 RMS(Cart)= 0.00014254 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 1.25D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77849 0.00013 0.00016 0.00026 0.00042 2.77890 R2 1.92909 -0.00004 -0.00005 -0.00003 -0.00008 1.92901 R3 1.92909 -0.00004 -0.00005 -0.00003 -0.00008 1.92901 R4 1.92909 -0.00004 -0.00005 -0.00003 -0.00008 1.92901 R5 1.92909 -0.00004 -0.00005 -0.00003 -0.00008 1.92901 A1 1.80483 0.00002 -0.00004 0.00001 -0.00003 1.80480 A2 1.80483 0.00002 -0.00004 0.00001 -0.00003 1.80480 A3 1.78436 -0.00002 -0.00030 0.00013 -0.00017 1.78419 A4 1.80483 0.00002 -0.00004 0.00001 -0.00003 1.80480 A5 1.80483 0.00002 -0.00004 0.00001 -0.00003 1.80480 A6 1.78436 -0.00002 -0.00030 0.00013 -0.00017 1.78419 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.28614 -0.00001 -0.00035 0.00015 -0.00020 -1.28634 D3 1.28614 0.00001 0.00035 -0.00015 0.00020 1.28634 D4 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000209 0.001800 YES RMS Displacement 0.000143 0.001200 YES Predicted change in Energy=-3.801189D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4703 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0208 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0208 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0208 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0208 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.4093 -DE/DX = 0.0 ! ! A2 A(2,1,6) 103.4093 -DE/DX = 0.0 ! ! A3 A(5,1,6) 102.2362 -DE/DX = 0.0 ! ! A4 A(1,2,3) 103.4093 -DE/DX = 0.0 ! ! A5 A(1,2,4) 103.4093 -DE/DX = 0.0 ! ! A6 A(3,2,4) 102.2362 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -73.6905 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 73.6905 -DE/DX = 0.0 ! ! D4 D(6,1,2,4) -180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000376 0.000504 0.007552 2 7 0 -0.000376 -0.000504 1.477862 3 1 0 0.992501 0.001052 1.715108 4 1 0 -0.281007 0.951890 1.715108 5 1 0 -0.992501 -0.001052 -0.229694 6 1 0 0.281007 -0.951890 -0.229694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.470311 0.000000 3 H 1.974857 1.020830 0.000000 4 H 1.974857 1.020830 1.589313 0.000000 5 H 1.020830 1.974857 2.778938 2.279601 0.000000 6 H 1.020830 1.974857 2.279601 2.778938 1.589313 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2H[SGH(N2),X(H4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.735156 0.000000 2 7 0 0.000000 -0.735156 0.000000 3 1 0 -0.595458 -0.971892 0.794657 4 1 0 -0.595458 -0.971892 -0.794657 5 1 0 0.595458 0.971892 -0.794657 6 1 0 0.595458 0.971892 0.794657 --------------------------------------------------------------------- Rotational constants (GHZ): 137.7195473 24.8059874 23.1878351 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) Virtual (AG) (BU) (AU) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -14.39850 -14.39837 -0.96655 -0.77055 -0.52756 Alpha occ. eigenvalues -- -0.44925 -0.41219 -0.36368 -0.20854 Alpha virt. eigenvalues -- 0.09260 0.12260 0.16299 0.18564 0.21269 Alpha virt. eigenvalues -- 0.67224 0.69845 0.70241 0.77130 0.80157 Alpha virt. eigenvalues -- 0.80210 0.92072 0.95726 0.96248 0.97319 Alpha virt. eigenvalues -- 1.21497 1.32621 1.49326 1.62462 1.71534 Alpha virt. eigenvalues -- 2.10078 2.10651 2.22914 2.27562 2.34843 Alpha virt. eigenvalues -- 2.51841 2.70031 3.64477 3.85839 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.941141 0.176935 -0.041796 -0.041796 0.308951 0.308951 2 N 0.176935 6.941141 0.308951 0.308951 -0.041796 -0.041796 3 H -0.041796 0.308951 0.438081 -0.033133 0.006517 -0.004813 4 H -0.041796 0.308951 -0.033133 0.438081 -0.004813 0.006517 5 H 0.308951 -0.041796 0.006517 -0.004813 0.438081 -0.033133 6 H 0.308951 -0.041796 -0.004813 0.006517 -0.033133 0.438081 Mulliken charges: 1 1 N -0.652386 2 N -0.652386 3 H 0.326193 4 H 0.326193 5 H 0.326193 6 H 0.326193 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): = 82.8558 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= -13.4372 YY= -14.0460 ZZ= -10.5252 XY= 4.3745 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7677 YY= -1.3765 ZZ= 2.1443 XY= 4.3745 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= -17.4512 YYYY= -63.3614 ZZZZ= -17.0687 XXXY= -1.4443 XXXZ= 0.0000 YYYX= 2.0131 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2164 XXZZ= -4.8569 YYZZ= -11.2068 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.1549 N-N= 4.116397286052D+01 E-N=-3.433652360422D+02 KE= 1.107997906161D+02 Symmetry AG KE= 5.454309232587D+01 Symmetry BG KE= 2.898297432651D+00 Symmetry AU KE= 2.507221945038D+00 Symmetry BU KE= 5.085117891252D+01 B after Tr= -0.000363 -0.000487 0.000000 Rot= 1.000000 0.000173 -0.000129 0.000000 Ang= 0.02 deg. Final structure in terms of initial Z-matrix: N N,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 H,1,B5,2,A4,3,D3,0 Variables: B1=1.47031106 B2=1.02082996 B3=1.02082996 B4=1.02082996 B5=1.02082996 A1=103.40930546 A2=103.40930546 A3=103.40930546 A4=103.40930546 D1=106.30951661 D2=180. D3=73.69048339 1\1\GINC-COMPUTE-0-6\FOpt\RPBE1PBE\6-31G(d)\H4N2\ZDANOVSKAIA\25-Apr-20 19\0\\#N PBE1PBE/6-31G(d) OPT FREQ Geom=Connectivity\\H2NNH2 (C2h)\\0, 1\N,0.0005686925,0.0007616805,0.0075516697\N,-0.0001841707,-0.00024666 97,1.4778621912\H,0.992693314,0.0013094519,1.7151082212\H,-0.280815026 6,0.9521473895,1.7151082212\H,-0.9923087922,-0.0007944411,-0.229694360 3\H,0.2811995484,-0.9516323786,-0.2296943603\\Version=EM64L-G09RevD.01 \State=1-AG\HF=-111.722509\RMSD=2.188e-09\RMSF=4.754e-05\Dipole=0.,0., 0.\Quadrupole=0.8173115,0.2005447,-1.0178562,-1.0405615,1.9460047,2.60 63887\PG=C02H [SGH(N2),X(H4)]\\@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 0 minutes 6.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 25 19:04:38 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-13362/378591/Gau-30058.chk" ------------ H2NNH2 (C2h) ------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.0003764316,0.0005041751,0.0075517392 N,0,-0.0003764317,-0.0005041751,1.4778622608 H,0,0.9925010531,0.0010519465,1.7151082908 H,0,-0.2810072876,0.951889884,1.7151082908 H,0,-0.9925010531,-0.0010519465,-0.2296942908 H,0,0.2810072875,-0.9518898841,-0.2296942908 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4703 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.0208 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.0208 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.0208 calculate D2E/DX2 analytically ! ! R5 R(2,4) 1.0208 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 103.4093 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 103.4093 calculate D2E/DX2 analytically ! ! A3 A(5,1,6) 102.2362 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 103.4093 calculate D2E/DX2 analytically ! ! A5 A(1,2,4) 103.4093 calculate D2E/DX2 analytically ! ! A6 A(3,2,4) 102.2362 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,4) -73.6905 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,3) 73.6905 calculate D2E/DX2 analytically ! ! D4 D(6,1,2,4) 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 0.000376 0.000504 0.007552 2 7 0 -0.000376 -0.000504 1.477862 3 1 0 0.992501 0.001052 1.715108 4 1 0 -0.281007 0.951890 1.715108 5 1 0 -0.992501 -0.001052 -0.229694 6 1 0 0.281007 -0.951890 -0.229694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 N 0.000000 2 N 1.470311 0.000000 3 H 1.974857 1.020830 0.000000 4 H 1.974857 1.020830 1.589313 0.000000 5 H 1.020830 1.974857 2.778938 2.279601 0.000000 6 H 1.020830 1.974857 2.279601 2.778938 1.589313 6 6 H 0.000000 Stoichiometry H4N2 Framework group C2H[SGH(N2),X(H4)] Deg. of freedom 4 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.735156 0.000000 2 7 0 0.000000 -0.735156 0.000000 3 1 0 -0.595458 -0.971892 0.794657 4 1 0 -0.595458 -0.971892 -0.794657 5 1 0 0.595458 0.971892 -0.794657 6 1 0 0.595458 0.971892 0.794657 --------------------------------------------------------------------- Rotational constants (GHZ): 137.7195473 24.8059874 23.1878351 Standard basis: 6-31G(d) (6D, 7F) There are 13 symmetry adapted cartesian basis functions of AG symmetry. There are 6 symmetry adapted cartesian basis functions of BG symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of BU symmetry. There are 13 symmetry adapted basis functions of AG symmetry. There are 6 symmetry adapted basis functions of BG symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of BU symmetry. 38 basis functions, 72 primitive gaussians, 38 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.1639728605 Hartrees. NAtoms= 6 NActive= 6 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= 38 RedAO= T EigKep= 9.55D-03 NBF= 13 6 6 13 NBsUse= 38 1.00D-06 EigRej= -1.00D+00 NBFU= 13 6 6 13 Initial guess from the checkpoint file: "/scratch/webmo-13362/378591/Gau-30058.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 (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) Virtual (AG) (BU) (AU) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=1161139. 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(RPBE1PBE) = -111.722508989 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0083 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 38 NBasis= 38 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 38 NOA= 9 NOB= 9 NVA= 29 NVB= 29 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 7 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=111111 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=1137963. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.90D-15 1.11D-08 XBig12= 8.12D+00 1.54D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.90D-15 1.11D-08 XBig12= 5.56D-01 2.97D-01. 9 vectors produced by pass 2 Test12= 2.90D-15 1.11D-08 XBig12= 7.72D-03 3.94D-02. 9 vectors produced by pass 3 Test12= 2.90D-15 1.11D-08 XBig12= 3.29D-05 2.33D-03. 9 vectors produced by pass 4 Test12= 2.90D-15 1.11D-08 XBig12= 7.32D-08 6.30D-05. 8 vectors produced by pass 5 Test12= 2.90D-15 1.11D-08 XBig12= 1.13D-10 2.62D-06. 4 vectors produced by pass 6 Test12= 2.90D-15 1.11D-08 XBig12= 1.46D-13 1.17D-07. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 57 with 9 vectors. Isotropic polarizability for W= 0.000000 15.37 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 (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) Virtual (AG) (BU) (AU) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BG) (AG) (BG) (AU) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -14.39850 -14.39837 -0.96655 -0.77055 -0.52756 Alpha occ. eigenvalues -- -0.44925 -0.41219 -0.36368 -0.20854 Alpha virt. eigenvalues -- 0.09260 0.12260 0.16299 0.18564 0.21269 Alpha virt. eigenvalues -- 0.67224 0.69845 0.70241 0.77130 0.80157 Alpha virt. eigenvalues -- 0.80210 0.92072 0.95726 0.96248 0.97319 Alpha virt. eigenvalues -- 1.21497 1.32621 1.49326 1.62462 1.71534 Alpha virt. eigenvalues -- 2.10078 2.10651 2.22914 2.27562 2.34843 Alpha virt. eigenvalues -- 2.51841 2.70031 3.64477 3.85839 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 N 6.941141 0.176935 -0.041796 -0.041796 0.308951 0.308951 2 N 0.176935 6.941141 0.308951 0.308951 -0.041796 -0.041796 3 H -0.041796 0.308951 0.438081 -0.033133 0.006517 -0.004813 4 H -0.041796 0.308951 -0.033133 0.438081 -0.004813 0.006517 5 H 0.308951 -0.041796 0.006517 -0.004813 0.438081 -0.033133 6 H 0.308951 -0.041796 -0.004813 0.006517 -0.033133 0.438081 Mulliken charges: 1 1 N -0.652386 2 N -0.652386 3 H 0.326193 4 H 0.326193 5 H 0.326193 6 H 0.326193 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 -0.242483 2 N -0.242483 3 H 0.121242 4 H 0.121242 5 H 0.121242 6 H 0.121242 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): = 82.8558 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= -13.4372 YY= -14.0460 ZZ= -10.5252 XY= 4.3745 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7677 YY= -1.3765 ZZ= 2.1443 XY= 4.3745 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= -17.4512 YYYY= -63.3614 ZZZZ= -17.0687 XXXY= -1.4443 XXXZ= 0.0000 YYYX= 2.0131 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.2164 XXZZ= -4.8569 YYZZ= -11.2068 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.1549 N-N= 4.116397286052D+01 E-N=-3.433652360422D+02 KE= 1.107997906161D+02 Symmetry AG KE= 5.454309232587D+01 Symmetry BG KE= 2.898297432651D+00 Symmetry AU KE= 2.507221945038D+00 Symmetry BU KE= 5.085117891252D+01 Exact polarizability: 12.250 3.752 17.299 0.000 0.000 16.571 Approx polarizability: 14.670 4.147 20.595 0.000 0.000 20.816 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 --- -35.4735 -20.7002 -13.2638 -0.0009 -0.0005 0.0006 Low frequencies --- 171.9257 1004.5073 1097.3991 Diagonal vibrational polarizability: 1.6671740 3.2824922 130.8512128 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 AU AG BU Frequencies -- 171.9257 1004.5073 1097.3991 Red. masses -- 1.0466 10.2126 1.1365 Frc consts -- 0.0182 6.0715 0.8064 IR Inten -- 143.6983 0.0000 198.7642 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 -0.04 0.59 0.00 -0.04 0.06 0.00 2 7 0.00 0.00 -0.04 0.04 -0.59 0.00 -0.04 0.06 0.00 3 1 0.42 -0.02 0.27 -0.26 -0.08 -0.03 0.29 -0.39 0.09 4 1 -0.42 0.02 0.27 -0.26 -0.08 0.03 0.29 -0.39 -0.09 5 1 0.42 -0.02 0.27 0.26 0.08 0.03 0.29 -0.39 0.09 6 1 -0.42 0.02 0.27 0.26 0.08 -0.03 0.29 -0.39 -0.09 4 5 6 AU AG BG Frequencies -- 1140.9048 1297.2656 1527.7523 Red. masses -- 1.0129 1.2604 1.1893 Frc consts -- 0.7768 1.2498 1.6355 IR Inten -- 1.0100 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.01 0.10 0.02 0.00 0.00 0.00 0.08 2 7 0.00 0.00 -0.01 -0.10 -0.02 0.00 0.00 0.00 -0.08 3 1 -0.04 0.49 0.10 0.27 -0.40 0.13 -0.03 0.49 0.03 4 1 0.04 -0.49 0.10 0.27 -0.40 -0.13 0.03 -0.49 0.03 5 1 -0.04 0.49 0.10 -0.27 0.40 -0.13 0.03 -0.49 -0.03 6 1 0.04 -0.49 0.10 -0.27 0.40 0.13 -0.03 0.49 -0.03 7 8 9 BU AG AG Frequencies -- 1687.4708 1747.4978 3447.6594 Red. masses -- 1.0937 1.0318 1.0516 Frc consts -- 1.8349 1.8564 7.3646 IR Inten -- 53.0232 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.04 0.00 0.02 0.03 0.00 0.04 0.02 0.00 2 7 0.04 0.04 0.00 -0.02 -0.03 0.00 -0.04 -0.02 0.00 3 1 -0.29 -0.28 -0.30 0.27 0.31 0.28 0.27 0.12 -0.41 4 1 -0.29 -0.28 0.30 0.27 0.31 -0.28 0.27 0.12 0.41 5 1 -0.29 -0.28 -0.30 -0.27 -0.31 -0.28 -0.27 -0.12 0.41 6 1 -0.29 -0.28 0.30 -0.27 -0.31 0.28 -0.27 -0.12 -0.41 10 11 12 BU BG AU Frequencies -- 3467.7027 3538.5081 3560.8609 Red. masses -- 1.0518 1.0923 1.0892 Frc consts -- 7.4522 8.0579 8.1373 IR Inten -- 3.1002 0.0000 0.7396 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.02 0.00 0.00 0.00 0.06 0.00 0.00 0.06 2 7 0.04 0.02 0.00 0.00 0.00 -0.06 0.00 0.00 0.06 3 1 -0.26 -0.11 0.41 -0.29 -0.11 0.39 0.29 0.11 -0.39 4 1 -0.26 -0.11 -0.41 0.29 0.11 0.39 -0.29 -0.11 -0.39 5 1 -0.26 -0.11 0.41 0.29 0.11 -0.39 0.29 0.11 -0.39 6 1 -0.26 -0.11 -0.41 -0.29 -0.11 -0.39 -0.29 -0.11 -0.39 ------------------- - 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 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Molecular mass: 32.03745 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 13.104467 72.754258 77.831380 X 0.129813 0.000000 0.991539 Y 0.991539 0.000000 -0.129813 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 6.60949 1.19050 1.11284 Rotational constants (GHZ): 137.71955 24.80599 23.18784 Zero-point vibrational energy 141694.4 (Joules/Mol) 33.86578 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 247.36 1445.26 1578.91 1641.51 1866.47 (Kelvin) 2198.09 2427.89 2514.26 4960.41 4989.24 5091.12 5123.28 Zero-point correction= 0.053969 (Hartree/Particle) Thermal correction to Energy= 0.057509 Thermal correction to Enthalpy= 0.058454 Thermal correction to Gibbs Free Energy= 0.031579 Sum of electronic and zero-point Energies= -111.668540 Sum of electronic and thermal Energies= -111.665000 Sum of electronic and thermal Enthalpies= -111.664055 Sum of electronic and thermal Free Energies= -111.690930 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 36.088 9.026 56.563 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.325 Rotational 0.889 2.981 17.568 Vibrational 34.310 3.065 2.669 Vibration 1 0.626 1.877 2.414 Q Log10(Q) Ln(Q) Total Bot 0.298394D-14 -14.525210 -33.445531 Total V=0 0.198859D+11 10.298546 23.713279 Vib (Bot) 0.271529D-24 -24.566184 -56.565730 Vib (Bot) 1 0.117143D+01 0.068716 0.158225 Vib (V=0) 0.180955D+01 0.257572 0.593080 Vib (V=0) 1 0.177367D+01 0.248874 0.573053 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.712758D+07 6.852942 15.779482 Rotational 0.154182D+04 3.188033 7.340716 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000023965 -0.000032097 -0.000121033 2 7 0.000023965 0.000032097 0.000121033 3 1 -0.000040200 0.000020674 0.000001392 4 1 0.000031245 -0.000032668 0.000001392 5 1 0.000040200 -0.000020674 -0.000001392 6 1 -0.000031245 0.000032668 -0.000001392 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121033 RMS 0.000047544 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000128847 RMS 0.000041666 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 R5 R1 0.32972 R2 0.00318 0.43789 R3 0.00318 -0.00408 0.43789 R4 0.00318 -0.00234 0.00039 0.43789 R5 0.00318 0.00039 -0.00234 -0.00408 0.43789 A1 0.05495 0.00718 0.00205 0.00553 0.00048 A2 0.05495 0.00205 0.00718 0.00048 0.00553 A3 -0.02062 0.01208 0.01208 -0.00172 -0.00172 A4 0.05495 0.00553 0.00048 0.00718 0.00205 A5 0.05495 0.00048 0.00553 0.00205 0.00718 A6 -0.02062 -0.00172 -0.00172 0.01208 0.01208 D1 0.00000 0.00810 0.00777 -0.00810 -0.00777 D2 0.01278 0.00817 0.00784 0.00784 0.00817 D3 -0.01278 -0.00784 -0.00817 -0.00817 -0.00784 D4 0.00000 -0.00777 -0.00810 0.00777 0.00810 A1 A2 A3 A4 A5 A1 0.20989 A2 -0.01735 0.20989 A3 -0.04505 -0.04505 0.05625 A4 0.03578 -0.00826 -0.00574 0.20989 A5 -0.00826 0.03578 -0.00574 -0.01735 0.20989 A6 -0.00574 -0.00574 0.00345 -0.04505 -0.04505 D1 0.00412 0.00608 0.01590 -0.00412 -0.00608 D2 0.00669 0.00866 0.01596 0.00866 0.00669 D3 -0.00866 -0.00669 -0.01596 -0.00669 -0.00866 D4 -0.00608 -0.00412 -0.01590 0.00608 0.00412 A6 D1 D2 D3 D4 A6 0.05625 D1 -0.01590 0.02061 D2 0.01596 0.00025 0.02231 D3 -0.01596 0.00025 -0.02181 0.02231 D4 0.01590 -0.02010 0.00025 0.00025 0.02061 ITU= 0 Eigenvalues --- 0.00093 0.06823 0.07197 0.16887 0.18329 Eigenvalues --- 0.18783 0.27066 0.40525 0.43822 0.43937 Eigenvalues --- 0.43986 0.44469 Angle between quadratic step and forces= 34.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013983 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.73D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.77849 0.00013 0.00000 0.00041 0.00041 2.77889 R2 1.92909 -0.00004 0.00000 -0.00009 -0.00009 1.92900 R3 1.92909 -0.00004 0.00000 -0.00009 -0.00009 1.92900 R4 1.92909 -0.00004 0.00000 -0.00009 -0.00009 1.92900 R5 1.92909 -0.00004 0.00000 -0.00009 -0.00009 1.92900 A1 1.80483 0.00002 0.00000 -0.00003 -0.00003 1.80480 A2 1.80483 0.00002 0.00000 -0.00003 -0.00003 1.80480 A3 1.78436 -0.00002 0.00000 -0.00016 -0.00016 1.78420 A4 1.80483 0.00002 0.00000 -0.00003 -0.00003 1.80480 A5 1.80483 0.00002 0.00000 -0.00003 -0.00003 1.80480 A6 1.78436 -0.00002 0.00000 -0.00016 -0.00016 1.78420 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.28614 -0.00001 0.00000 -0.00019 -0.00019 -1.28633 D3 1.28614 0.00001 0.00000 0.00019 0.00019 1.28633 D4 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.000204 0.001800 YES RMS Displacement 0.000140 0.001200 YES Predicted change in Energy=-3.783314D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4703 -DE/DX = 0.0001 ! ! R2 R(1,5) 1.0208 -DE/DX = 0.0 ! ! R3 R(1,6) 1.0208 -DE/DX = 0.0 ! ! R4 R(2,3) 1.0208 -DE/DX = 0.0 ! ! R5 R(2,4) 1.0208 -DE/DX = 0.0 ! ! A1 A(2,1,5) 103.4093 -DE/DX = 0.0 ! ! A2 A(2,1,6) 103.4093 -DE/DX = 0.0 ! ! A3 A(5,1,6) 102.2362 -DE/DX = 0.0 ! ! A4 A(1,2,3) 103.4093 -DE/DX = 0.0 ! ! A5 A(1,2,4) 103.4093 -DE/DX = 0.0 ! ! A6 A(3,2,4) 102.2362 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(5,1,2,4) -73.6905 -DE/DX = 0.0 ! ! D3 D(6,1,2,3) 73.6905 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Apr 25 19:04:43 2019.