Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12412. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 10-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ps817\Desktop\inorganiclab\PS817_NH3_SYM_OPT_DONE.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------- PS817_NH3_OPT_SYM ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N 0. 0. -0.11922 H 0.81213 -0.46888 0.27818 H -0.81213 -0.46888 0.27818 H 0. 0.93777 0.27818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0185 estimate D2E/DX2 ! ! R2 R(1,3) 1.0185 estimate D2E/DX2 ! ! R3 R(1,4) 1.0185 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7613 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7613 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7613 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -111.8963 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 -0.119222 2 1 0 0.812130 -0.468884 0.278184 3 1 0 -0.812130 -0.468884 0.278184 4 1 0 0.000000 0.937767 0.278184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018498 0.000000 3 H 1.018498 1.624261 0.000000 4 H 1.018498 1.624261 1.624261 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119222 2 1 0 0.000000 0.937767 -0.278184 3 1 0 -0.812130 -0.468884 -0.278184 4 1 0 0.812130 -0.468884 -0.278184 --------------------------------------------------------------------- Rotational constants (GHZ): 293.4592798 293.4592798 190.0730380 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8882734870 Hartrees. NAtoms= 4 NActive= 4 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= 30 RedAO= T EigKep= 2.84D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577679929 A.U. after 9 cycles NFock= 9 Conv=0.93D-08 -V/T= 2.0092 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30582 -0.84441 -0.45017 -0.45017 -0.25312 Alpha virt. eigenvalues -- 0.07973 0.16906 0.16906 0.67863 0.67863 Alpha virt. eigenvalues -- 0.71437 0.87527 0.87527 0.88486 1.13348 Alpha virt. eigenvalues -- 1.41886 1.41886 1.83039 2.09327 2.24130 Alpha virt. eigenvalues -- 2.24130 2.34595 2.34595 2.79143 2.94980 Alpha virt. eigenvalues -- 2.94980 3.19720 3.42810 3.42810 3.90432 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703613 0.337810 0.337810 0.337810 2 H 0.337810 0.487842 -0.032333 -0.032333 3 H 0.337810 -0.032333 0.487842 -0.032333 4 H 0.337810 -0.032333 -0.032333 0.487842 Mulliken charges: 1 1 N -0.717043 2 H 0.239014 3 H 0.239014 4 H 0.239014 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2497 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8456 Tot= 1.8456 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1586 YY= -6.1586 ZZ= -8.7246 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8553 YY= 0.8553 ZZ= -1.7106 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7707 ZZZ= -1.6121 XYY= 0.0000 XXY= -0.7707 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7230 YYYY= -9.7230 ZZZZ= -9.7159 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3121 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2410 XXZZ= -3.2756 YYZZ= -3.2756 XXYZ= 0.3121 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.188827348695D+01 E-N=-1.556547393196D+02 KE= 5.604328621621D+01 Symmetry A' KE= 5.342410994911D+01 Symmetry A" KE= 2.619176267103D+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 0.000380600 2 1 -0.000388243 0.000224152 -0.000126867 3 1 0.000388243 0.000224152 -0.000126867 4 1 0.000000000 -0.000448305 -0.000126867 ------------------------------------------------------------------- Cartesian Forces: Max 0.000448305 RMS 0.000257565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000462272 RMS 0.000306212 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44578 R2 0.00000 0.44578 R3 0.00000 0.00000 0.44578 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 0.00784 ITU= 0 Eigenvalues --- 0.06630 0.16000 0.16000 0.44578 0.44578 Eigenvalues --- 0.44578 RFO step: Lambda=-1.61431494D-06 EMin= 6.62960782D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00089991 RMS(Int)= 0.00000041 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 2.06D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92468 -0.00046 0.00000 -0.00104 -0.00103 1.92365 R2 1.92468 -0.00046 0.00000 -0.00104 -0.00103 1.92365 R3 1.92468 -0.00046 0.00000 -0.00104 -0.00103 1.92365 A1 1.84588 -0.00002 0.00000 -0.00056 -0.00059 1.84530 A2 1.84588 -0.00007 0.00000 -0.00060 -0.00059 1.84530 A3 1.84588 -0.00007 0.00000 -0.00060 -0.00059 1.84530 D1 -1.95296 0.00008 0.00000 0.00113 0.00114 -1.95182 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000306 0.000300 NO Maximum Displacement 0.001343 0.001800 YES RMS Displacement 0.000895 0.001200 YES Predicted change in Energy=-8.069851D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.119430 2 1 0 0.811515 -0.468528 0.278253 3 1 0 -0.811515 -0.468528 0.278253 4 1 0 0.000000 0.937057 0.278253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017953 0.000000 3 H 1.017953 1.623030 0.000000 4 H 1.017953 1.623030 1.623030 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119305 2 1 0 0.000000 0.937057 -0.278378 3 1 0 -0.811515 -0.468528 -0.278378 4 1 0 0.811515 -0.468528 -0.278378 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7092424 293.7092424 190.3613603 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8948652035 Hartrees. NAtoms= 4 NActive= 4 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= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ps817\Desktop\inorganiclab\PS817_NH3_SYM_OPT_DONE.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) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=993845. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -56.5577687125 A.U. after 6 cycles NFock= 6 Conv=0.13D-08 -V/T= 2.0091 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 0.000022079 2 1 0.000033603 -0.000019401 -0.000007360 3 1 -0.000033603 -0.000019401 -0.000007360 4 1 0.000000000 0.000038802 -0.000007360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038802 RMS 0.000020750 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032843 RMS 0.000027802 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.20D-07 DEPred=-8.07D-07 R= 8.92D-01 Trust test= 8.92D-01 RLast= 2.35D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.45167 R2 0.00588 0.45167 R3 0.00588 0.00588 0.45167 A1 -0.02087 -0.02087 -0.02087 0.15477 A2 -0.00062 -0.00062 -0.00062 -0.00434 0.15953 A3 -0.00062 -0.00062 -0.00062 -0.00434 -0.00047 D1 -0.02625 -0.02625 -0.02625 -0.00075 -0.00497 A3 D1 A3 0.15953 D1 -0.00497 0.01380 ITU= 0 0 Eigenvalues --- 0.06959 0.16000 0.16246 0.44578 0.44578 Eigenvalues --- 0.46483 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.12259929D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90539 0.09461 Iteration 1 RMS(Cart)= 0.00015356 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.13D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92365 0.00003 0.00010 -0.00004 0.00006 1.92371 R2 1.92365 0.00003 0.00010 -0.00004 0.00006 1.92371 R3 1.92365 0.00003 0.00010 -0.00004 0.00006 1.92371 A1 1.84530 0.00001 0.00006 0.00013 0.00020 1.84549 A2 1.84530 0.00003 0.00006 0.00014 0.00020 1.84549 A3 1.84530 0.00003 0.00006 0.00014 0.00020 1.84549 D1 -1.95182 -0.00003 -0.00011 -0.00027 -0.00038 -1.95220 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.000215 0.001800 YES RMS Displacement 0.000153 0.001200 YES Predicted change in Energy=-1.395785D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7277 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7277 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7277 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8308 -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 -0.119430 2 1 0 0.811515 -0.468528 0.278253 3 1 0 -0.811515 -0.468528 0.278253 4 1 0 0.000000 0.937057 0.278253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017953 0.000000 3 H 1.017953 1.623030 0.000000 4 H 1.017953 1.623030 1.623030 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.119305 2 1 0 0.000000 0.937057 -0.278378 3 1 0 -0.811515 -0.468528 -0.278378 4 1 0 0.811515 -0.468528 -0.278378 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7092424 293.7092424 190.3613603 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30569 -0.84471 -0.45029 -0.45029 -0.25323 Alpha virt. eigenvalues -- 0.07985 0.16922 0.16922 0.67847 0.67847 Alpha virt. eigenvalues -- 0.71436 0.87556 0.87556 0.88567 1.13386 Alpha virt. eigenvalues -- 1.41873 1.41873 1.83027 2.09390 2.24245 Alpha virt. eigenvalues -- 2.24245 2.34618 2.34618 2.79298 2.95059 Alpha virt. eigenvalues -- 2.95059 3.19849 3.42909 3.42909 3.90452 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703114 0.337950 0.337950 0.337950 2 H 0.337950 0.487814 -0.032376 -0.032376 3 H 0.337950 -0.032376 0.487814 -0.032376 4 H 0.337950 -0.032376 -0.032376 0.487814 Mulliken charges: 1 1 N -0.716965 2 H 0.238988 3 H 0.238988 4 H 0.238988 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2369 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8473 Tot= 1.8473 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1599 YY= -6.1599 ZZ= -8.7218 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8540 YY= 0.8540 ZZ= -1.7079 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7683 ZZZ= -1.6148 XYY= 0.0000 XXY= -0.7683 XXZ= -0.8497 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8497 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7165 YYYY= -9.7165 ZZZZ= -9.7142 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3116 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2388 XXZZ= -3.2734 YYZZ= -3.2734 XXYZ= 0.3116 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189486520354D+01 E-N=-1.556692981555D+02 KE= 5.604606621739D+01 Symmetry A' KE= 5.342575479936D+01 Symmetry A" KE= 2.620311418039D+00 1|1| IMPERIAL COLLEGE-SKCH-135-004|FOpt|RB3LYP|6-31G(d,p)|H3N1|PS817|1 0-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine||PS817_NH3_OPT_SYM||0,1|N,0.,0.,-0.1194302942|H,0.8115151481, -0.4685284892,0.2782527598|H,-0.8115151481,-0.4685284892,0.2782527598| H,0.,0.9370569784,0.2782527598||Version=EM64W-G09RevD.01|State=1-A1|HF =-56.5577687|RMSD=1.341e-009|RMSF=2.075e-005|Dipole=0.,0.,0.726771|Qua drupole=0.6349014,0.6349014,-1.2698028,0.,0.,0.|PG=C03V [C3(N1),3SGV(H 1)]||@ "THE TIME HAS COME", THE WALRUS SAID, "TO TALK OF MANY THINGS, OF SHOES AND SHIPS AND SEALING WAX, OF CABBAGES AND KINGS, AND WHY THE SEA IS BOILING HOT, AND WHETHER PIGS HAVE WINGS." Job cpu time: 0 days 0 hours 0 minutes 32.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 10 15:11:20 2019.