Entering Link 1 = C:\G09W\l1.exe PID= 1156. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 22-Feb-2013 ****************************************** %chk=H:\Chem labs\Year 3\Computational\Inorganic\NH3\NH3_631Gdp_OPT.chk ----------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral(grid=ultrafine) ----------------------------------------------------------------- 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=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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- NH3 6-31G(dp) ultrafine ----------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.29508 -0.01639 0. H 0.12157 -1.19491 0. H 0.12159 0.57286 1.02062 H 0.12159 0.57286 -1.02062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.25 estimate D2E/DX2 ! ! R2 R(1,3) 1.25 estimate D2E/DX2 ! ! R3 R(1,4) 1.25 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.295082 -0.016393 0.000000 2 1 0 0.121570 -1.194910 0.000000 3 1 0 0.121592 0.572857 1.020621 4 1 0 0.121592 0.572857 -1.020621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.250000 0.000000 3 H 1.250000 2.041241 0.000000 4 H 1.250000 2.041241 2.041242 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 0.125000 2 1 0 0.000000 1.178511 -0.291667 3 1 0 -1.020621 -0.589256 -0.291667 4 1 0 1.020621 -0.589256 -0.291667 --------------------------------------------------------------------- Rotational constants (GHZ): 199.6492982 199.6492982 120.3492338 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.6679061763 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. 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. Keep R1 ints in memory in canonical form, NReq=1078768. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.4723026339 A.U. after 10 cycles Convg = 0.9742D-09 -V/T = 2.0212 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.36187 -0.76489 -0.39886 -0.39886 -0.24248 Alpha virt. eigenvalues -- 0.00463 0.09087 0.09087 0.68143 0.73021 Alpha virt. eigenvalues -- 0.73021 0.73869 0.79148 0.79148 1.05168 Alpha virt. eigenvalues -- 1.48132 1.48132 1.73684 1.86873 1.86873 Alpha virt. eigenvalues -- 2.00119 2.19720 2.19720 2.41189 2.53922 Alpha virt. eigenvalues -- 2.53922 2.78040 3.18268 3.18268 3.74104 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.838606 0.266239 0.266239 0.266239 2 H 0.266239 0.556989 -0.017834 -0.017834 3 H 0.266239 -0.017834 0.556989 -0.017834 4 H 0.266239 -0.017834 -0.017834 0.556989 Mulliken atomic charges: 1 1 N -0.637322 2 H 0.212441 3 H 0.212441 4 H 0.212441 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 32.1678 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.5493 Tot= 1.5493 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0466 YY= -6.0466 ZZ= -9.4091 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1208 YY= 1.1208 ZZ= -2.2417 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5913 ZZZ= -0.8511 XYY= 0.0000 XXY= -1.5913 XXZ= -0.8472 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8472 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -13.3693 YYYY= -13.3693 ZZZZ= -10.9961 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.5834 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.4564 XXZZ= -4.3398 YYZZ= -4.3398 XXYZ= 0.5834 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.667906176338D+00 E-N=-1.507047111635D+02 KE= 5.529844258264D+01 Symmetry A' KE= 5.303979227091D+01 Symmetry A" KE= 2.258650311733D+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 0.055274296 -0.000000666 0.000000000 2 1 -0.018423597 0.096940901 0.000000012 3 1 -0.018425349 -0.048470107 -0.083953096 4 1 -0.018425349 -0.048470128 0.083953084 ------------------------------------------------------------------- Cartesian Forces: Max 0.096940901 RMS 0.051854082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.097538138 RMS 0.065441995 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 0.21348 R2 0.00000 0.21348 R3 0.00000 0.00000 0.21348 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 --- 0.05082 0.16000 0.16000 0.21348 0.21348 Eigenvalues --- 0.21348 RFO step: Lambda=-9.95682737D-02 EMin= 5.08230637D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.537 Iteration 1 RMS(Cart)= 0.12627016 RMS(Int)= 0.00392235 Iteration 2 RMS(Cart)= 0.00253345 RMS(Int)= 0.00199785 Iteration 3 RMS(Cart)= 0.00002112 RMS(Int)= 0.00199776 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00199776 ClnCor: largest displacement from symmetrization is 1.22D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.36216 -0.09754 0.00000 -0.16744 -0.16412 2.19804 R2 2.36216 -0.09754 0.00000 -0.16744 -0.16412 2.19804 R3 2.36216 -0.09754 0.00000 -0.16744 -0.16412 2.19804 A1 1.91063 -0.00272 0.00000 -0.02739 -0.04369 1.86694 A2 1.91063 -0.01901 0.00000 -0.05023 -0.04369 1.86694 A3 1.91063 -0.01901 0.00000 -0.05023 -0.04369 1.86694 D1 -2.09440 0.02660 0.00000 0.09506 0.09884 -1.99556 Item Value Threshold Converged? Maximum Force 0.097538 0.000450 NO RMS Force 0.065442 0.000300 NO Maximum Displacement 0.187236 0.001800 NO RMS Displacement 0.123007 0.001200 NO Predicted change in Energy=-4.333787D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.307898 -0.016393 0.000000 2 1 0 0.125393 -1.095829 0.000000 3 1 0 0.125412 0.523316 0.934814 4 1 0 0.125412 0.523317 -0.934814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.163152 0.000000 3 H 1.163152 1.869628 0.000000 4 H 1.163152 1.869628 1.869628 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 0.129991 2 1 0 0.000000 1.079430 -0.303313 3 1 0 -0.934814 -0.539715 -0.303313 4 1 0 0.934814 -0.539715 -0.303313 --------------------------------------------------------------------- Rotational constants (GHZ): 226.8010866 226.8010866 143.4570107 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.4030920579 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 Initial guess read from the read-write file. 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 (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1078466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5196723982 A.U. after 10 cycles Convg = 0.3368D-09 -V/T = 2.0181 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 0.060254260 -0.000000726 0.000000000 2 1 -0.020083840 0.075839153 0.000000009 3 1 -0.020085210 -0.037919206 -0.065678428 4 1 -0.020085210 -0.037919222 0.065678419 ------------------------------------------------------------------- Cartesian Forces: Max 0.075839153 RMS 0.042910167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.077862255 RMS 0.051720071 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= -4.74D-02 DEPred=-4.33D-02 R= 1.09D+00 SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.3097D-01 Trust test= 1.09D+00 RLast= 3.10D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17985 R2 -0.03363 0.17985 R3 -0.03363 -0.03363 0.17985 A1 -0.01318 -0.01318 -0.01318 0.15732 A2 -0.00228 -0.00228 -0.00228 -0.00259 0.16101 A3 -0.00228 -0.00228 -0.00228 -0.00259 0.00101 D1 -0.01995 -0.01995 -0.01995 -0.00008 -0.00665 A3 D1 A3 0.16101 D1 -0.00665 0.01457 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06569 0.11542 0.16000 0.16562 0.21348 Eigenvalues --- 0.21348 RFO step: Lambda=-1.32649919D-02 EMin= 6.56875312D-02 Quartic linear search produced a step of 1.67069. Iteration 1 RMS(Cart)= 0.11432409 RMS(Int)= 0.10855006 Iteration 2 RMS(Cart)= 0.10504026 RMS(Int)= 0.00407526 Iteration 3 RMS(Cart)= 0.00033091 RMS(Int)= 0.00403637 Iteration 4 RMS(Cart)= 0.00000207 RMS(Int)= 0.00403637 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00403637 ClnCor: largest displacement from symmetrization is 3.89D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.19804 -0.07786 -0.27419 -0.08604 -0.34995 1.84808 R2 2.19804 -0.07786 -0.27419 -0.08604 -0.34995 1.84808 R3 2.19804 -0.07786 -0.27419 -0.08604 -0.34995 1.84808 A1 1.86694 -0.00255 -0.07299 0.18226 0.05163 1.91857 A2 1.86694 -0.01251 -0.07299 0.09716 0.05163 1.91857 A3 1.86694 -0.01251 -0.07299 0.09716 0.05163 1.91857 D1 -1.99556 0.01476 0.16513 -0.30102 -0.11858 -2.11414 Item Value Threshold Converged? Maximum Force 0.077862 0.000450 NO RMS Force 0.051720 0.000300 NO Maximum Displacement 0.292563 0.001800 NO RMS Displacement 0.204255 0.001200 NO Predicted change in Energy=-5.859623D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.223124 -0.016394 0.000000 2 1 0 0.095463 -0.941011 0.000000 3 1 0 0.095479 0.445908 0.800738 4 1 0 0.095479 0.445908 -0.800738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.977964 0.000000 3 H 0.977964 1.601476 0.000000 4 H 0.977964 1.601476 1.601476 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 0.095579 2 1 0 0.000000 0.924612 -0.223019 3 1 0 -0.800738 -0.462306 -0.223019 4 1 0 0.800738 -0.462306 -0.223019 --------------------------------------------------------------------- Rotational constants (GHZ): 327.1491332 327.1491332 195.5200423 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.3544153909 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 Initial guess read from the read-write file. 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 (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1078466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5537310860 A.U. after 10 cycles Convg = 0.1980D-08 -V/T = 2.0060 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 -0.038278700 0.000000461 0.000000000 2 1 0.012759191 -0.031159615 -0.000000004 3 1 0.012759754 0.015579573 0.026984887 4 1 0.012759754 0.015579580 -0.026984883 ------------------------------------------------------------------- Cartesian Forces: Max 0.038278700 RMS 0.020137888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.033616381 RMS 0.022053380 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= -3.41D-02 DEPred=-5.86D-02 R= 5.81D-01 SS= 1.41D+00 RLast= 6.24D-01 DXNew= 8.4853D-01 1.8722D+00 Trust test= 5.81D-01 RLast= 6.24D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25244 R2 0.03895 0.25244 R3 0.03895 0.03895 0.25244 A1 0.00969 0.00969 0.00969 0.14557 A2 0.01894 0.01894 0.01894 -0.00858 0.15874 A3 0.01894 0.01894 0.01894 -0.00858 -0.00126 D1 -0.01410 -0.01410 -0.01410 -0.01039 -0.01306 A3 D1 A3 0.15874 D1 -0.01306 0.00725 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05687 0.16000 0.16045 0.21348 0.21348 Eigenvalues --- 0.34164 RFO step: Lambda=-9.43757429D-05 EMin= 5.68690257D-02 Quartic linear search produced a step of -0.19952. Iteration 1 RMS(Cart)= 0.04137528 RMS(Int)= 0.00102359 Iteration 2 RMS(Cart)= 0.00082521 RMS(Int)= 0.00001273 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00001271 ClnCor: largest displacement from symmetrization is 8.33D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.84808 0.03362 0.06982 0.00176 0.07391 1.92199 R2 1.84808 0.03362 0.06982 0.00176 0.07391 1.92199 R3 1.84808 0.03362 0.06982 0.00176 0.07391 1.92199 A1 1.91857 -0.00024 -0.01030 0.00052 -0.02003 1.89854 A2 1.91857 -0.00186 -0.01030 -0.01602 -0.02003 1.89854 A3 1.91857 -0.00186 -0.01030 -0.01602 -0.02003 1.89854 D1 -2.11414 0.00270 0.02366 0.01994 0.04869 -2.06545 Item Value Threshold Converged? Maximum Force 0.033616 0.000450 NO RMS Force 0.022053 0.000300 NO Maximum Displacement 0.057024 0.001800 NO RMS Displacement 0.042213 0.001200 NO Predicted change in Energy=-5.191381D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.247245 -0.016394 0.000000 2 1 0 0.103197 -0.971186 0.000000 3 1 0 0.103214 0.460996 0.826871 4 1 0 0.103214 0.460996 -0.826871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017073 0.000000 3 H 1.017073 1.653742 0.000000 4 H 1.017073 1.653742 1.653742 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 0.105136 2 1 0 0.000000 0.954788 -0.245317 3 1 0 -0.826871 -0.477394 -0.245317 4 1 0 0.826871 -0.477394 -0.245317 --------------------------------------------------------------------- Rotational constants (GHZ): 300.1907882 300.1907882 183.3566802 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8861416697 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 Initial guess read from the read-write file. 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 (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1078466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5572796865 A.U. after 9 cycles Convg = 0.9795D-08 -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 7 -0.006529844 0.000000079 0.000000000 2 1 0.002176658 0.003640583 0.000000000 3 1 0.002176593 -0.001820331 -0.003152861 4 1 0.002176593 -0.001820331 0.003152860 ------------------------------------------------------------------- Cartesian Forces: Max 0.006529844 RMS 0.002837457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004682979 RMS 0.003124148 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -3.55D-03 DEPred=-5.19D-03 R= 6.84D-01 SS= 1.41D+00 RLast= 1.41D-01 DXNew= 1.4270D+00 4.2384D-01 Trust test= 6.84D-01 RLast= 1.41D-01 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.31473 R2 0.10125 0.31473 R3 0.10125 0.10125 0.31473 A1 0.01541 0.01541 0.01541 0.14512 A2 0.02390 0.02390 0.02390 -0.00858 0.15898 A3 0.02390 0.02390 0.02390 -0.00858 -0.00102 D1 -0.01391 -0.01391 -0.01391 -0.01096 -0.01342 A3 D1 A3 0.15898 D1 -0.01342 0.00702 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06185 0.16000 0.16216 0.21348 0.21348 Eigenvalues --- 0.52625 RFO step: Lambda=-5.09375142D-04 EMin= 6.18463020D-02 Quartic linear search produced a step of -0.03079. Iteration 1 RMS(Cart)= 0.02021626 RMS(Int)= 0.00092346 Iteration 2 RMS(Cart)= 0.00053426 RMS(Int)= 0.00073064 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00073064 ClnCor: largest displacement from symmetrization is 4.54D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92199 -0.00267 -0.00228 0.00212 -0.00003 1.92196 R2 1.92199 -0.00267 -0.00228 0.00212 -0.00003 1.92196 R3 1.92199 -0.00267 -0.00228 0.00212 -0.00003 1.92196 A1 1.89854 -0.00056 0.00062 -0.02774 -0.02899 1.86955 A2 1.89854 -0.00352 0.00062 -0.02940 -0.02899 1.86955 A3 1.89854 -0.00352 0.00062 -0.02940 -0.02899 1.86955 D1 -2.06545 0.00468 -0.00150 0.06678 0.06442 -2.00103 Item Value Threshold Converged? Maximum Force 0.004683 0.000450 NO RMS Force 0.003124 0.000300 NO Maximum Displacement 0.037092 0.001800 NO RMS Displacement 0.020389 0.001200 NO Predicted change in Energy=-2.573694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.266873 -0.016394 0.000000 2 1 0 0.109723 -0.961157 0.000000 3 1 0 0.109740 0.455981 0.818185 4 1 0 0.109740 0.455981 -0.818185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017055 0.000000 3 H 1.017055 1.636369 0.000000 4 H 1.017055 1.636369 1.636369 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 0.112982 2 1 0 0.000000 0.944758 -0.263625 3 1 0 -0.818185 -0.472379 -0.263625 4 1 0 0.818185 -0.472379 -0.263625 --------------------------------------------------------------------- Rotational constants (GHZ): 296.9308220 296.9308220 187.2705578 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8965243482 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 Initial guess read from the read-write file. 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 (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1078466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5576704360 A.U. after 9 cycles Convg = 0.4406D-09 -V/T = 2.0092 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 -0.003495397 0.000000042 0.000000000 2 1 0.001165148 0.001293295 0.000000000 3 1 0.001165124 -0.000646668 -0.001120038 4 1 0.001165124 -0.000646669 0.001120038 ------------------------------------------------------------------- Cartesian Forces: Max 0.003495397 RMS 0.001332552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002105888 RMS 0.001341060 Search for a local minimum. Step number 5 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 4 5 DE= -3.91D-04 DEPred=-2.57D-04 R= 1.52D+00 SS= 1.41D+00 RLast= 8.17D-02 DXNew= 1.4270D+00 2.4504D-01 Trust test= 1.52D+00 RLast= 8.17D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.31171 R2 0.09823 0.31171 R3 0.09823 0.09823 0.31171 A1 0.00317 0.00317 0.00317 0.10810 A2 0.01324 0.01324 0.01324 -0.05073 0.11909 A3 0.01324 0.01324 0.01324 -0.05073 -0.04091 D1 -0.01585 -0.01585 -0.01585 -0.00026 -0.01477 A3 D1 A3 0.11909 D1 -0.01477 0.02657 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03602 0.14944 0.16000 0.21348 0.21348 Eigenvalues --- 0.51231 RFO step: Lambda=-3.50369468D-06 EMin= 3.60150495D-02 Quartic linear search produced a step of 0.74623. Iteration 1 RMS(Cart)= 0.01572515 RMS(Int)= 0.00103924 Iteration 2 RMS(Cart)= 0.00032973 RMS(Int)= 0.00097789 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00097789 ClnCor: largest displacement from symmetrization is 8.30D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92196 -0.00077 -0.00003 0.00139 0.00159 1.92355 R2 1.92196 -0.00077 -0.00003 0.00139 0.00159 1.92355 R3 1.92196 -0.00077 -0.00003 0.00139 0.00159 1.92355 A1 1.86955 -0.00035 -0.02164 0.00080 -0.02358 1.84597 A2 1.86955 -0.00177 -0.02164 -0.00189 -0.02358 1.84597 A3 1.86955 -0.00177 -0.02164 -0.00189 -0.02358 1.84597 D1 -2.00103 0.00211 0.04807 0.00090 0.04791 -1.95312 Item Value Threshold Converged? Maximum Force 0.002106 0.000450 NO RMS Force 0.001341 0.000300 NO Maximum Displacement 0.029094 0.001800 NO RMS Displacement 0.015720 0.001200 NO Predicted change in Energy=-1.127239D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.282269 -0.016394 0.000000 2 1 0 0.114822 -0.953642 0.000000 3 1 0 0.114839 0.452223 0.811677 4 1 0 0.114839 0.452223 -0.811677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017898 0.000000 3 H 1.017898 1.623353 0.000000 4 H 1.017898 1.623353 1.623353 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 0.119131 2 1 0 0.000000 0.937243 -0.277972 3 1 0 -0.811677 -0.468622 -0.277972 4 1 0 0.811677 -0.468622 -0.277972 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8150169 293.8150169 190.2856161 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8952610696 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 20 10 NBsUse= 30 1.00D-06 NBFU= 20 10 Initial guess read from the read-write file. 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 (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1078466. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577687020 A.U. after 9 cycles Convg = 0.4322D-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 7 -0.000102473 0.000000001 0.000000000 2 1 0.000034157 -0.000024960 0.000000000 3 1 0.000034158 0.000012479 0.000021615 4 1 0.000034158 0.000012479 -0.000021615 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102473 RMS 0.000036366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000036307 RMS 0.000029483 Search for a local minimum. Step number 6 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 5 6 DE= -9.83D-05 DEPred=-1.13D-04 R= 8.72D-01 SS= 1.41D+00 RLast= 6.30D-02 DXNew= 1.4270D+00 1.8905D-01 Trust test= 8.72D-01 RLast= 6.30D-02 DXMaxT set to 8.49D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.31239 R2 0.09891 0.31239 R3 0.09891 0.09891 0.31239 A1 0.00255 0.00255 0.00255 0.10857 A2 0.01449 0.01449 0.01449 -0.04885 0.12438 A3 0.01449 0.01449 0.01449 -0.04885 -0.03562 D1 -0.01826 -0.01826 -0.01826 -0.00218 -0.01816 A3 D1 A3 0.12438 D1 -0.01816 0.02624 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04282 0.14991 0.16000 0.21348 0.21348 Eigenvalues --- 0.51542 RFO step: Lambda=-1.37070616D-08 EMin= 4.28182985D-02 Quartic linear search produced a step of 0.01427. Iteration 1 RMS(Cart)= 0.00022763 RMS(Int)= 0.00000610 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000610 ClnCor: largest displacement from symmetrization is 4.59D-06 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92355 0.00004 0.00002 0.00010 0.00012 1.92367 R2 1.92355 0.00004 0.00002 0.00010 0.00012 1.92367 R3 1.92355 0.00004 0.00002 0.00010 0.00012 1.92367 A1 1.84597 -0.00001 -0.00034 -0.00002 -0.00037 1.84559 A2 1.84597 -0.00003 -0.00034 -0.00004 -0.00037 1.84559 A3 1.84597 -0.00003 -0.00034 -0.00004 -0.00037 1.84559 D1 -1.95312 0.00003 0.00068 0.00005 0.00073 -1.95239 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.000478 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-2.904796D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0179 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0179 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0179 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.766 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.766 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.766 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.9056 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.282269 -0.016394 0.000000 2 1 0 0.114822 -0.953642 0.000000 3 1 0 0.114839 0.452223 0.811677 4 1 0 0.114839 0.452223 -0.811677 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017898 0.000000 3 H 1.017898 1.623353 0.000000 4 H 1.017898 1.623353 1.623353 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 0.119131 2 1 0 0.000000 0.937243 -0.277972 3 1 0 -0.811677 -0.468622 -0.277972 4 1 0 0.811677 -0.468622 -0.277972 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8150169 293.8150169 190.2856161 ********************************************************************** 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 -- -14.30564 -0.84464 -0.45034 -0.45034 -0.25311 Alpha virt. eigenvalues -- 0.07988 0.16926 0.16926 0.67855 0.67855 Alpha virt. eigenvalues -- 0.71438 0.87561 0.87561 0.88547 1.13357 Alpha virt. eigenvalues -- 1.41885 1.41885 1.83087 2.09369 2.24206 Alpha virt. eigenvalues -- 2.24206 2.34680 2.34680 2.79219 2.95102 Alpha virt. eigenvalues -- 2.95102 3.19885 3.42895 3.42895 3.90480 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.702998 0.338043 0.338043 0.338043 2 H 0.338043 0.487647 -0.032365 -0.032365 3 H 0.338043 -0.032365 0.487647 -0.032365 4 H 0.338043 -0.032365 -0.032365 0.487647 Mulliken atomic charges: 1 1 N -0.717125 2 H 0.239042 3 H 0.239042 4 H 0.239042 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 26.2354 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8455 Tot= 1.8455 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1581 YY= -6.1581 ZZ= -8.7231 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8550 YY= 0.8550 ZZ= -1.7100 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7693 ZZZ= -1.6132 XYY= 0.0000 XXY= -0.7693 XXZ= -0.8491 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8491 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7143 YYYY= -9.7143 ZZZZ= -9.7109 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3114 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2381 XXZZ= -3.2733 YYZZ= -3.2733 XXYZ= 0.3114 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189526106963D+01 E-N=-1.556702724098D+02 KE= 5.604603395054D+01 Symmetry A' KE= 5.342571824958D+01 Symmetry A" KE= 2.620315700966D+00 1|1|UNPC-CHWS-270|FOpt|RB3LYP|6-31G(d,p)|H3N1|DF910|22-Feb-2013|0||# o pt b3lyp/6-31g(d,p) geom=connectivity integral(grid=ultrafine)||NH3 6- 31G(dp) ultrafine||0,1|N,-0.28226907,-0.0163936804,0.|H,0.1148218916,- 0.9536419245,-0.000000114|H,0.1148388286,0.4522231668,0.811676703|H,0. 1148388286,0.4522233642,-0.811676589||Version=EM64W-G09RevC.01|State=1 -A1|HF=-56.5577687|RMSD=4.322e-010|RMSF=3.637e-005|Dipole=0.7260621,-0 .0000087,0.|Quadrupole=-1.2713601,0.6356801,0.6356801,0.000023,0.,0.|P G=C03V [C3(N1),3SGV(H1)]||@ KNOWLEDGE IS OF TWO KINDS: WE KNOW A SUBJECT OURSELVES OR WE KNOW WHERE WE CAN FIND INFORMATION UPON IT. -- SAMUEL JOHNSON Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 14:52:07 2013.