Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 864. 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 02-Mar-2015 ****************************************** %chk=H:\Inorganic Computational\MWT_NH3_OPT_631G_DP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=c onver=9 ---------------------------------------------------------------------- 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=2,6=9,38=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=2,6=9,38=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; ------------------------------ NH3 B3LYP 6-31Gdp Optimization ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0.48282 1.09018 0. H -1.18552 -0.12705 0. H 0.7027 -0.96322 0. N 0. 0.00002 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1923 estimate D2E/DX2 ! ! R2 R(2,4) 1.1923 estimate D2E/DX2 ! ! R3 R(3,4) 1.1923 estimate D2E/DX2 ! ! A1 A(1,4,2) 120.0058 estimate D2E/DX2 ! ! A2 A(1,4,3) 120.0007 estimate D2E/DX2 ! ! A3 A(2,4,3) 119.9935 estimate D2E/DX2 ! ! D1 D(1,4,3,2) 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 1 0 0.482821 1.090183 0.000000 2 1 0 -1.185516 -0.127051 0.000000 3 1 0 0.702696 -0.963219 0.000000 4 7 0 0.000000 0.000017 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 2.065189 0.000000 3 H 2.065140 2.065072 0.000000 4 N 1.192299 1.192306 1.192311 0.000000 Stoichiometry H3N Framework group CS[SG(H3N)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.490708 1.086653 0.000000 2 1 0 1.186406 -0.118460 0.000000 3 1 0 -0.695698 -0.968289 0.000000 4 7 0 0.000000 0.000014 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1767159 235.1456617 117.5805939 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 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 10.0890941478 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 4.96D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 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 (A') (A') (A') (A') (A") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -56.4797229732 A.U. after 9 cycles NFock= 9 Conv=0.15D-09 -V/T= 2.0216 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.32647 -0.75238 -0.40999 -0.40997 -0.20288 Alpha virt. eigenvalues -- 0.01561 0.12409 0.12410 0.69133 0.72048 Alpha virt. eigenvalues -- 0.74949 0.74953 0.80936 0.80936 1.02917 Alpha virt. eigenvalues -- 1.51575 1.51578 1.86627 1.86630 1.92996 Alpha virt. eigenvalues -- 1.99655 2.24562 2.45887 2.45892 2.50748 Alpha virt. eigenvalues -- 2.50755 2.96027 3.20874 3.20883 3.84759 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.476353 -0.026029 -0.026032 0.324619 2 H -0.026029 0.476371 -0.026036 0.324617 3 H -0.026032 -0.026036 0.476383 0.324616 4 N 0.324619 0.324617 0.324616 6.779383 Mulliken charges: 1 1 H 0.251089 2 H 0.251077 3 H 0.251069 4 N -0.753235 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N 0.000000 Electronic spatial extent (au): = 30.2445 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2142 YY= -5.2140 ZZ= -9.7670 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5175 YY= 1.5177 ZZ= -3.0353 XY= -0.0003 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9187 YYY= 0.5901 ZZZ= 0.0000 XYY= -1.9187 XXY= -0.5901 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -11.0009 YYYY= -11.0007 ZZZZ= -9.3276 XXXY= -0.0003 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.6669 XXZZ= -4.1459 YYZZ= -4.1459 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.008909414780D+01 E-N=-1.516551637113D+02 KE= 5.528698769819D+01 Symmetry A' KE= 5.209200610921D+01 Symmetry A" KE= 3.194981588984D+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 1 -0.041551578 -0.093811070 0.000000000 2 1 0.102016274 0.010942837 0.000000000 3 1 -0.060464787 0.082891684 0.000000000 4 7 0.000000090 -0.000023451 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.102016274 RMS 0.051300697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.102601491 RMS 0.067168379 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 0.25236 R2 0.00000 0.25236 R3 0.00000 0.00000 0.25235 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 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.16000 0.16000 0.25235 0.25236 Eigenvalues --- 0.25236 RFO step: Lambda=-9.17716816D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.581 Iteration 1 RMS(Cart)= 0.11338934 RMS(Int)= 0.00000097 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.69D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25312 -0.10260 0.00000 -0.17320 -0.17320 2.07992 R2 2.25313 -0.10260 0.00000 -0.17321 -0.17321 2.07993 R3 2.25314 -0.10260 0.00000 -0.17321 -0.17321 2.07993 A1 2.09450 -0.00001 0.00000 -0.00002 -0.00002 2.09448 A2 2.09441 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09428 0.00001 0.00000 0.00002 0.00002 2.09430 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.102601 0.000450 NO RMS Force 0.067168 0.000300 NO Maximum Displacement 0.172216 0.001800 NO RMS Displacement 0.113389 0.001200 NO Predicted change in Energy=-4.195725D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.445699 1.006373 0.000000 2 1 0 -1.094383 -0.117276 0.000000 3 1 0 0.648685 -0.889175 0.000000 4 7 0 0.000000 0.000008 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.906421 0.000000 3 H 1.906386 1.906335 0.000000 4 N 1.100644 1.100650 1.100654 0.000000 Stoichiometry H3N Framework group CS[SG(H3N)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.453470 1.002898 0.000000 2 1 0 1.095258 -0.108806 0.000000 3 1 0 -0.641788 -0.894164 0.000000 4 7 0 0.000000 0.000010 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 275.9722916 275.9434655 137.9789389 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 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 10.9292598178 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 4.22D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_NH3_OPT_631G_DP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000244 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") 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") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -56.5257635157 A.U. after 9 cycles NFock= 9 Conv=0.40D-09 -V/T= 2.0172 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 1 -0.028666497 -0.064719484 0.000000000 2 1 0.070381311 0.007550438 0.000000000 3 1 -0.041714856 0.057188360 0.000000000 4 7 0.000000042 -0.000019314 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.070381311 RMS 0.035392508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.070785858 RMS 0.046339671 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= -4.60D-02 DEPred=-4.20D-02 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.10D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.22948 R2 -0.02289 0.22947 R3 -0.02289 -0.02289 0.22946 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 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.16000 0.16000 0.18369 0.25235 Eigenvalues --- 0.25236 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.15182. Iteration 1 RMS(Cart)= 0.13060450 RMS(Int)= 0.00000222 Iteration 2 RMS(Cart)= 0.00000191 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.91D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07992 -0.07078 -0.19950 0.00001 -0.19949 1.88042 R2 2.07993 -0.07079 -0.19950 0.00000 -0.19950 1.88042 R3 2.07993 -0.07079 -0.19950 -0.00001 -0.19951 1.88042 A1 2.09448 -0.00001 -0.00002 -0.00001 -0.00004 2.09444 A2 2.09440 0.00000 0.00000 0.00000 -0.00001 2.09440 A3 2.09430 0.00001 0.00003 0.00002 0.00004 2.09435 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.070786 0.000450 NO RMS Force 0.046340 0.000300 NO Maximum Displacement 0.198361 0.001800 NO RMS Displacement 0.130604 0.001200 NO Predicted change in Energy=-3.139853D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.402941 0.909839 0.000000 2 1 0 -0.989415 -0.106015 0.000000 3 1 0 0.586475 -0.803888 0.000000 4 7 0 0.000000 -0.000006 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.723547 0.000000 3 H 1.723527 1.723501 0.000000 4 N 0.995078 0.995078 0.995078 0.000000 Stoichiometry H3N Framework group CS[SG(H3N)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.424633 0.899930 0.000000 2 1 0 0.991671 -0.082259 0.000000 3 1 0 -0.567039 -0.817704 0.000000 4 7 0 0.000000 0.000005 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 337.6294553 337.6084881 168.8094857 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 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 12.0887883325 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 3.39D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_NH3_OPT_631G_DP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 0.000000 0.000000 -0.008118 Ang= -0.93 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") 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") ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -56.5483538498 A.U. after 9 cycles NFock= 9 Conv=0.24D-09 -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 1 0.001637843 0.003703516 0.000000000 2 1 -0.004028022 -0.000426385 0.000000000 3 1 0.002390209 -0.003271211 0.000000000 4 7 -0.000000030 -0.000005920 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004028022 RMS 0.002025242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004051408 RMS 0.002651664 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.26D-02 DEPred=-3.14D-02 R= 7.19D-01 TightC=F SS= 1.41D+00 RLast= 3.46D-01 DXNew= 8.4853D-01 1.0366D+00 Trust test= 7.19D-01 RLast= 3.46D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.29328 R2 0.04092 0.29327 R3 0.04092 0.04092 0.29327 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00001 0.00001 0.00001 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.16000 0.16000 0.25235 0.25236 Eigenvalues --- 0.37511 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.03994. Iteration 1 RMS(Cart)= 0.00521597 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.27D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88042 0.00405 0.00797 0.00000 0.00796 1.88839 R2 1.88042 0.00405 0.00797 0.00000 0.00797 1.88839 R3 1.88042 0.00405 0.00797 0.00000 0.00797 1.88840 A1 2.09444 0.00000 0.00000 -0.00003 -0.00003 2.09441 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09435 0.00001 0.00000 0.00003 0.00003 2.09438 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.004051 0.000450 NO RMS Force 0.002652 0.000300 NO Maximum Displacement 0.007926 0.001800 NO RMS Displacement 0.005216 0.001200 NO Predicted change in Energy=-6.109796D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.404640 0.913689 0.000000 2 1 0 -0.993609 -0.106450 0.000000 3 1 0 0.588970 -0.807296 0.000000 4 7 0 0.000000 -0.000013 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.730834 0.000000 3 H 1.730828 1.730821 0.000000 4 N 0.999292 0.999294 0.999296 0.000000 Stoichiometry H3N Framework group CS[SG(H3N)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.452968 0.890734 0.000000 2 1 0 0.997882 -0.053098 0.000000 3 1 0 -0.544914 -0.837650 0.000000 4 7 0 0.000000 0.000002 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 334.7787830 334.7732640 167.3880117 Standard basis: 6-31G(d,p) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A' symmetry. There are 7 symmetry adapted cartesian basis functions of A" symmetry. There are 23 symmetry adapted basis functions of A' symmetry. There are 7 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 12.0377834211 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+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= 3.42D-02 NBF= 23 7 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 Initial guess from the checkpoint file: "H:\Inorganic Computational\MWT_NH3_OPT_631G_DP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.000000 0.000000 -0.014791 Ang= -1.69 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") 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=993763. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -56.5484015416 A.U. after 7 cycles NFock= 7 Conv=0.27D-09 -V/T= 2.0095 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 1 -0.000016811 -0.000036159 0.000000000 2 1 0.000041196 0.000006044 0.000000000 3 1 -0.000024482 0.000035273 0.000000000 4 7 0.000000098 -0.000005157 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041196 RMS 0.000020804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042925 RMS 0.000027172 Search for a local minimum. Step number 4 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 2 3 4 DE= -4.77D-05 DEPred=-6.11D-05 R= 7.81D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 1.4270D+00 4.1400D-02 Trust test= 7.81D-01 RLast= 1.38D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.33930 R2 0.08701 0.33944 R3 0.08707 0.08714 0.33955 A1 0.00007 0.00007 0.00007 0.16000 A2 0.00001 0.00001 0.00001 0.00000 0.16000 A3 -0.00007 -0.00007 -0.00007 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.16000 0.16000 0.25235 0.25236 Eigenvalues --- 0.51358 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.01027. Iteration 1 RMS(Cart)= 0.00005369 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.51D-16 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88839 -0.00004 -0.00008 0.00001 -0.00008 1.88831 R2 1.88839 -0.00004 -0.00008 0.00000 -0.00008 1.88831 R3 1.88840 -0.00004 -0.00008 -0.00001 -0.00009 1.88831 A1 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09439 A3 2.09438 0.00000 0.00000 0.00001 0.00001 2.09439 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000081 0.001800 YES RMS Displacement 0.000054 0.001200 YES Predicted change in Energy=-5.045391D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 0.9993 -DE/DX = 0.0 ! ! R2 R(2,4) 0.9993 -DE/DX = 0.0 ! ! R3 R(3,4) 0.9993 -DE/DX = 0.0 ! ! A1 A(1,4,2) 120.0009 -DE/DX = 0.0 ! ! A2 A(1,4,3) 120.0001 -DE/DX = 0.0 ! ! A3 A(2,4,3) 119.9991 -DE/DX = 0.0 ! ! D1 D(1,4,3,2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.404640 0.913689 0.000000 2 1 0 -0.993609 -0.106450 0.000000 3 1 0 0.588970 -0.807296 0.000000 4 7 0 0.000000 -0.000013 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 H 0.000000 2 H 1.730834 0.000000 3 H 1.730828 1.730821 0.000000 4 N 0.999292 0.999294 0.999296 0.000000 Stoichiometry H3N Framework group CS[SG(H3N)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.452968 0.890734 0.000000 2 1 0 0.997882 -0.053098 0.000000 3 1 0 -0.544914 -0.837650 0.000000 4 7 0 0.000000 0.000002 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 334.7787830 334.7732640 167.3880117 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -14.28638 -0.81973 -0.46582 -0.46582 -0.21555 Alpha virt. eigenvalues -- 0.09037 0.18231 0.18231 0.71197 0.71198 Alpha virt. eigenvalues -- 0.72057 0.77696 0.89647 0.89648 1.09204 Alpha virt. eigenvalues -- 1.48802 1.48803 2.03586 2.08816 2.08817 Alpha virt. eigenvalues -- 2.14188 2.37452 2.69530 2.69532 2.88158 Alpha virt. eigenvalues -- 2.88160 3.33195 3.49978 3.49979 4.02978 Condensed to atoms (all electrons): 1 2 3 4 1 H 0.429675 -0.029438 -0.029438 0.372168 2 H -0.029438 0.429677 -0.029439 0.372168 3 H -0.029438 -0.029439 0.429679 0.372167 4 N 0.372168 0.372168 0.372167 6.654593 Mulliken charges: 1 1 H 0.257033 2 H 0.257032 3 H 0.257031 4 N -0.771096 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 N 0.000000 Electronic spatial extent (au): = 25.6762 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= -5.4938 YY= -5.4938 ZZ= -9.1584 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.2215 YY= 1.2216 ZZ= -2.4431 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1332 YYY= 0.1822 ZZZ= 0.0000 XYY= -1.1332 XXY= -0.1823 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.8052 YYYY= -8.8052 ZZZZ= -8.5247 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9351 XXZZ= -3.2748 YYZZ= -3.2748 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.203778342114D+01 E-N=-1.559962318227D+02 KE= 5.601355221570D+01 Symmetry A' KE= 5.285978051711D+01 Symmetry A" KE= 3.153771698586D+00 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|6-31G(d,p)|H3N1|MWT12|02-Ma r-2015|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultra fine scf=conver=9||NH3 B3LYP 6-31Gdp Optimization||0,1|H,0.4046400277, 0.9136889094,0.|H,-0.9936093706,-0.1064503674,0.|H,0.5889703449,-0.807 2957437,0.|N,-0.000000002,-0.0000127983,0.||Version=EM64W-G09RevD.01|S tate=1-A'|HF=-56.5484015|RMSD=2.685e-010|RMSF=2.080e-005|Dipole=0.0000 003,-0.0000052,0.|Quadrupole=0.9081863,0.9081989,-1.8163852,0.0000237, 0.,0.|PG=CS [SG(H3N1)]||@ A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 02 17:02:37 2015.