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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 19-Nov-2012 ****************************************** %chk=C:\Users\dk2710\Dropbox\Labs\3rdyearlab\Patricia Hunt\Proper\NH3\UltraFine\ NH3_New.chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/7=10,14=-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; 1/7=10,14=-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; 1/7=10,14=-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 optimisation ---------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -1.90148 0.21311 -0.02489 H -1.56815 -0.7297 -0.02489 H -1.56814 0.68451 0.79161 H -1.56814 0.68451 -0.84139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 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 -1.901476 0.213115 -0.024892 2 1 0 -1.568154 -0.729698 -0.024892 3 1 0 -1.568137 0.684515 0.791605 4 1 0 -1.568137 0.684515 -0.841388 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 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 0.100000 2 1 0 0.000000 0.942809 -0.233333 3 1 0 -0.816497 -0.471405 -0.233333 4 1 0 0.816497 -0.471405 -0.233333 --------------------------------------------------------------------- Rotational constants (GHZ): 311.9520284 311.9520284 188.0456771 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 12.0848827103 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) (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. 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) = -56.5566412374 A.U. after 9 cycles Convg = 0.8122D-08 -V/T = 2.0081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** 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) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.29693 -0.84375 -0.45870 -0.45870 -0.24294 Alpha virt. eigenvalues -- 0.08637 0.17688 0.17688 0.68444 0.68444 Alpha virt. eigenvalues -- 0.71649 0.87451 0.88827 0.88827 1.11418 Alpha virt. eigenvalues -- 1.43213 1.43213 1.90050 2.08379 2.22045 Alpha virt. eigenvalues -- 2.22045 2.42718 2.42718 2.72733 3.01137 Alpha virt. eigenvalues -- 3.01137 3.26987 3.44047 3.44047 3.94352 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.677946 0.351508 0.351508 0.351508 2 H 0.351508 0.468368 -0.032016 -0.032016 3 H 0.351508 -0.032016 0.468368 -0.032016 4 H 0.351508 -0.032016 -0.032016 0.468368 Mulliken atomic charges: 1 1 N -0.732469 2 H 0.244156 3 H 0.244156 4 H 0.244156 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): = 25.7940 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6447 Tot= 1.6447 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9781 YY= -5.9781 ZZ= -8.8083 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9434 YY= 0.9434 ZZ= -1.8868 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8292 ZZZ= -1.4591 XYY= 0.0000 XXY= -0.8292 XXZ= -0.7682 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7682 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.3201 YYYY= -9.3201 ZZZZ= -9.3093 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2765 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.1067 XXZZ= -3.2148 YYZZ= -3.2148 XXYZ= 0.2765 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.208488271032D+01 E-N=-1.560985933058D+02 KE= 5.610338289843D+01 Symmetry A' KE= 5.345703429473D+01 Symmetry A" KE= 2.646348603700D+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 -0.019938032 0.000000240 0.000000000 2 1 0.006645888 -0.010145801 -0.000000001 3 1 0.006646072 0.005072779 0.008786453 4 1 0.006646072 0.005072781 -0.008786451 ------------------------------------------------------------------- Cartesian Forces: Max 0.019938032 RMS 0.008360823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011780814 RMS 0.008023490 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 0.47688 R2 0.00000 0.47688 R3 0.00000 0.00000 0.47688 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 0.01028 ITU= 0 Eigenvalues --- 0.05635 0.16000 0.16000 0.47688 0.47688 Eigenvalues --- 0.47688 RFO step: Lambda=-1.35432486D-03 EMin= 5.63503300D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02018883 RMS(Int)= 0.00124233 Iteration 2 RMS(Cart)= 0.00078107 RMS(Int)= 0.00088212 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00088212 ClnCor: largest displacement from symmetrization is 1.14D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.01178 0.00000 0.02463 0.02495 1.91468 R2 1.88973 0.01178 0.00000 0.02463 0.02495 1.91468 R3 1.88973 0.01178 0.00000 0.02463 0.02495 1.91468 A1 1.91063 -0.00042 0.00000 -0.02749 -0.03047 1.88016 A2 1.91063 -0.00293 0.00000 -0.03063 -0.03047 1.88016 A3 1.91063 -0.00293 0.00000 -0.03063 -0.03047 1.88016 D1 -2.09440 0.00411 0.00000 0.07118 0.07054 -2.02386 Item Value Threshold Converged? Maximum Force 0.011781 0.000015 NO RMS Force 0.008023 0.000010 NO Maximum Displacement 0.046112 0.000060 NO RMS Displacement 0.020258 0.000040 NO Predicted change in Energy=-6.694333D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.925878 0.213115 -0.024892 2 1 0 -1.560062 -0.731746 -0.024892 3 1 0 -1.560045 0.685539 0.793378 4 1 0 -1.560045 0.685539 -0.843161 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.013204 0.000000 3 H 1.013204 1.636539 0.000000 4 H 1.013204 1.636539 1.636539 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 0.109748 2 1 0 0.000000 0.944856 -0.256079 3 1 0 -0.818270 -0.472428 -0.256079 4 1 0 0.818270 -0.472428 -0.256079 --------------------------------------------------------------------- Rotational constants (GHZ): 300.3939776 300.3939776 187.2316182 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 11.9379516661 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) = -56.5575578883 A.U. after 9 cycles Convg = 0.2590D-08 -V/T = 2.0090 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 -0.007511304 0.000000091 0.000000000 2 1 0.002503756 -0.000997959 0.000000000 3 1 0.002503774 0.000498934 0.000864232 4 1 0.002503774 0.000498934 -0.000864232 ------------------------------------------------------------------- Cartesian Forces: Max 0.007511304 RMS 0.002553002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002705304 RMS 0.001967862 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= -9.17D-04 DEPred=-6.69D-04 R= 1.37D+00 SS= 1.41D+00 RLast= 9.81D-02 DXNew= 5.0454D-01 2.9438D-01 Trust test= 1.37D+00 RLast= 9.81D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48603 R2 0.00915 0.48603 R3 0.00915 0.00915 0.48603 A1 0.04166 0.04166 0.04166 0.14287 A2 0.03340 0.03340 0.03340 -0.01712 0.14351 A3 0.03340 0.03340 0.03340 -0.01712 -0.01649 D1 0.00946 0.00946 0.00946 0.00253 0.00136 A3 D1 A3 0.14351 D1 0.00136 0.01211 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03863 0.15225 0.16000 0.47688 0.47688 Eigenvalues --- 0.51190 RFO step: Lambda=-2.10501619D-04 EMin= 3.86279144D-02 Quartic linear search produced a step of 0.54208. Iteration 1 RMS(Cart)= 0.02411251 RMS(Int)= 0.00193369 Iteration 2 RMS(Cart)= 0.00095116 RMS(Int)= 0.00164804 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00164804 ClnCor: largest displacement from symmetrization is 7.44D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91468 0.00183 0.01353 -0.00342 0.01009 1.92477 R2 1.91468 0.00183 0.01353 -0.00342 0.01009 1.92477 R3 1.91468 0.00183 0.01353 -0.00342 0.01009 1.92477 A1 1.88016 -0.00041 -0.01652 -0.01946 -0.03894 1.84122 A2 1.88016 -0.00218 -0.01652 -0.02126 -0.03894 1.84122 A3 1.88016 -0.00218 -0.01652 -0.02126 -0.03894 1.84122 D1 -2.02386 0.00271 0.03824 0.04446 0.07994 -1.94392 Item Value Threshold Converged? Maximum Force 0.002705 0.000015 NO RMS Force 0.001968 0.000010 NO Maximum Displacement 0.050281 0.000060 NO RMS Displacement 0.024446 0.000040 NO Predicted change in Energy=-2.142039D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.952485 0.213115 -0.024892 2 1 0 -1.551187 -0.723045 -0.024892 3 1 0 -1.551170 0.681188 0.785842 4 1 0 -1.551170 0.681188 -0.835626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018546 0.000000 3 H 1.018546 1.621468 0.000000 4 H 1.018546 1.621468 1.621468 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 0.120393 2 1 0 0.000000 0.936155 -0.280917 3 1 0 -0.810734 -0.468078 -0.280917 4 1 0 0.810734 -0.468078 -0.280917 --------------------------------------------------------------------- Rotational constants (GHZ): 292.9175336 292.9175336 190.7283292 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 11.8894499892 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) = -56.5577653600 A.U. after 9 cycles Convg = 0.5517D-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 0.000990933 -0.000000012 0.000000000 2 1 -0.000330310 0.000080398 0.000000000 3 1 -0.000330311 -0.000040193 -0.000069623 4 1 -0.000330311 -0.000040193 0.000069623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000990933 RMS 0.000332748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000347809 RMS 0.000256444 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.07D-04 DEPred=-2.14D-04 R= 9.69D-01 SS= 1.41D+00 RLast= 1.06D-01 DXNew= 5.0454D-01 3.1812D-01 Trust test= 9.69D-01 RLast= 1.06D-01 DXMaxT set to 3.18D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48955 R2 0.01267 0.48955 R3 0.01267 0.01267 0.48955 A1 0.05761 0.05761 0.05761 0.13343 A2 0.03711 0.03711 0.03711 -0.02934 0.13672 A3 0.03711 0.03711 0.03711 -0.02934 -0.02328 D1 0.02470 0.02470 0.02470 0.00854 -0.00443 A3 D1 A3 0.13672 D1 -0.00443 0.02868 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04271 0.15085 0.16000 0.47688 0.47688 Eigenvalues --- 0.52281 RFO step: Lambda=-1.12775721D-08 EMin= 4.27071546D-02 Quartic linear search produced a step of -0.10850. Iteration 1 RMS(Cart)= 0.00271880 RMS(Int)= 0.00011250 Iteration 2 RMS(Cart)= 0.00001075 RMS(Int)= 0.00011188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011188 ClnCor: largest displacement from symmetrization is 7.67D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92477 -0.00020 -0.00110 0.00004 -0.00108 1.92370 R2 1.92477 -0.00020 -0.00110 0.00004 -0.00108 1.92370 R3 1.92477 -0.00020 -0.00110 0.00004 -0.00108 1.92370 A1 1.84122 0.00008 0.00422 -0.00015 0.00437 1.84559 A2 1.84122 0.00032 0.00422 0.00012 0.00437 1.84559 A3 1.84122 0.00032 0.00422 0.00012 0.00437 1.84559 D1 -1.94392 -0.00035 -0.00867 0.00007 -0.00847 -1.95239 Item Value Threshold Converged? Maximum Force 0.000348 0.000015 NO RMS Force 0.000256 0.000010 NO Maximum Displacement 0.005481 0.000060 NO RMS Displacement 0.002707 0.000040 NO Predicted change in Energy=-3.691769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.949585 0.213115 -0.024892 2 1 0 -1.552150 -0.724073 -0.024892 3 1 0 -1.552134 0.681702 0.786733 4 1 0 -1.552134 0.681702 -0.836516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017976 0.000000 3 H 1.017976 1.623249 0.000000 4 H 1.017976 1.623249 1.623249 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 0.119234 2 1 0 0.000000 0.937183 -0.278212 3 1 0 -0.811624 -0.468592 -0.278212 4 1 0 0.811624 -0.468592 -0.278212 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7282784 293.7282784 190.3100871 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 11.8944811635 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) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (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=1078466. SCF Done: E(RB3LYP) = -56.5577687304 A.U. after 7 cycles Convg = 0.7074D-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 0.000004867 0.000000000 0.000000000 2 1 -0.000001622 0.000005584 0.000000000 3 1 -0.000001623 -0.000002792 -0.000004836 4 1 -0.000001623 -0.000002792 0.000004836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005584 RMS 0.000003229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000005775 RMS 0.000003820 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.37D-06 DEPred=-3.69D-06 R= 9.13D-01 SS= 1.41D+00 RLast= 1.15D-02 DXNew= 5.3501D-01 3.4534D-02 Trust test= 9.13D-01 RLast= 1.15D-02 DXMaxT set to 3.18D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48894 R2 0.01205 0.48894 R3 0.01205 0.01205 0.48894 A1 0.04743 0.04743 0.04743 0.12692 A2 0.03314 0.03314 0.03314 -0.03255 0.13732 A3 0.03314 0.03314 0.03314 -0.03255 -0.02268 D1 0.01684 0.01684 0.01684 0.00472 -0.00853 A3 D1 A3 0.13732 D1 -0.00853 0.02838 ITU= 1 1 1 0 Eigenvalues --- 0.04613 0.15381 0.16000 0.47688 0.47688 Eigenvalues --- 0.52041 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00047 -0.00047 Iteration 1 RMS(Cart)= 0.00000760 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.71D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92370 -0.00001 0.00000 -0.00001 -0.00001 1.92369 R2 1.92370 -0.00001 0.00000 -0.00001 -0.00001 1.92369 R3 1.92370 -0.00001 0.00000 -0.00001 -0.00001 1.92369 A1 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A2 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A3 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 D1 -1.95239 0.00000 0.00000 0.00001 0.00000 -1.95239 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000012 0.000060 YES RMS Displacement 0.000008 0.000040 YES Predicted change in Energy=-9.843886D-11 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) 105.7446 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7446 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7446 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8637 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.949585 0.213115 -0.024892 2 1 0 -1.552150 -0.724073 -0.024892 3 1 0 -1.552134 0.681702 0.786733 4 1 0 -1.552134 0.681702 -0.836516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017976 0.000000 3 H 1.017976 1.623249 0.000000 4 H 1.017976 1.623249 1.623249 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 0.119234 2 1 0 0.000000 0.937183 -0.278212 3 1 0 -0.811624 -0.468592 -0.278212 4 1 0 0.811624 -0.468592 -0.278212 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7282784 293.7282784 190.3100871 ********************************************************************** 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 -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88553 1.13372 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83050 2.09377 2.24221 Alpha virt. eigenvalues -- 2.24221 2.34639 2.34639 2.79256 2.95068 Alpha virt. eigenvalues -- 2.95068 3.19852 3.42896 3.42896 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703111 0.337973 0.337973 0.337973 2 H 0.337973 0.487754 -0.032369 -0.032369 3 H 0.337973 -0.032369 0.487754 -0.032369 4 H 0.337973 -0.032369 -0.032369 0.487754 Mulliken atomic charges: 1 1 N -0.717030 2 H 0.239010 3 H 0.239010 4 H 0.239010 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): = 26.2374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8465 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -6.1591 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8545 ZZ= -1.7089 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6140 XYY= 0.0000 XXY= -0.7689 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7162 YYYY= -9.7162 ZZZZ= -9.7131 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2736 YYZZ= -3.2736 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189448116345D+01 E-N=-1.556684870219D+02 KE= 5.604583044060D+01 Symmetry A' KE= 5.342560881335D+01 Symmetry A" KE= 2.620221627245D+00 1|1|UNPC-CHWS-273|FOpt|RB3LYP|6-31G(d,p)|H3N1|DK2710|19-Nov-2012|0||# opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultraf ine||NH3 optimisation||0,1|N,-1.9495849443,0.2131152618,-0.02489169|H, -1.5521504676,-0.7240727281,-0.0248918051|H,-1.5521335275,0.681701973, 0.7867328272|H,-1.5521335275,0.6817021723,-0.8365160921||Version=EM64W -G09RevC.01|State=1-A1|HF=-56.5577687|RMSD=7.074e-010|RMSF=3.229e-006| Dipole=0.726455,-0.0000088,0.|Quadrupole=-1.2705404,0.6352702,0.635270 2,0.000023,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ Time has a wonderful way of weeding out the trivial. -- Richard Ben Sapir Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 13:44:35 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: C:\Users\dk2710\Dropbox\Labs\3rdyearlab\Patricia Hunt\Proper\NH3\UltraFine\NH3_New.chk ---------------- NH3 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-1.9495849443,0.2131152618,-0.02489169 H,0,-1.5521504676,-0.7240727281,-0.0248918051 H,0,-1.5521335275,0.681701973,0.7867328272 H,0,-1.5521335275,0.6817021723,-0.8365160921 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.018 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7446 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7446 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7446 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.8637 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.949585 0.213115 -0.024892 2 1 0 -1.552150 -0.724073 -0.024892 3 1 0 -1.552134 0.681702 0.786733 4 1 0 -1.552134 0.681702 -0.836516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017976 0.000000 3 H 1.017976 1.623249 0.000000 4 H 1.017976 1.623249 1.623249 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 0.119234 2 1 0 0.000000 0.937183 -0.278212 3 1 0 -0.811624 -0.468592 -0.278212 4 1 0 0.811624 -0.468592 -0.278212 --------------------------------------------------------------------- Rotational constants (GHZ): 293.7282784 293.7282784 190.3100871 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 11.8944811635 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 checkpoint file: C:\Users\dk2710\Dropbox\Labs\3rdyearlab\Patricia Hunt\Proper\NH3\UltraFine\NH3_New.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 (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) 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. SCF Done: E(RB3LYP) = -56.5577687304 A.U. after 1 cycles Convg = 0.3772D-10 -V/T = 2.0091 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=930151. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.63D-01 3.04D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.29D-03 2.05D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.38D-06 7.56D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 2.02D-09 1.85D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.54D-13 2.11D-07. Inverted reduced A of dimension 49 with in-core refinement. Isotropic polarizability for W= 0.000000 8.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87555 0.88553 1.13372 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83050 2.09377 2.24221 Alpha virt. eigenvalues -- 2.24221 2.34639 2.34639 2.79256 2.95068 Alpha virt. eigenvalues -- 2.95068 3.19852 3.42896 3.42896 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703111 0.337973 0.337973 0.337973 2 H 0.337973 0.487754 -0.032369 -0.032369 3 H 0.337973 -0.032369 0.487754 -0.032369 4 H 0.337973 -0.032369 -0.032369 0.487754 Mulliken atomic charges: 1 1 N -0.717030 2 H 0.239010 3 H 0.239010 4 H 0.239010 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 APT atomic charges: 1 1 N -0.391073 2 H 0.130358 3 H 0.130358 4 H 0.130358 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 26.2374 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8465 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1591 YY= -6.1591 ZZ= -8.7225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8545 YY= 0.8545 ZZ= -1.7089 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7689 ZZZ= -1.6140 XYY= 0.0000 XXY= -0.7689 XXZ= -0.8495 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8495 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7162 YYYY= -9.7162 ZZZZ= -9.7131 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3115 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2387 XXZZ= -3.2736 YYZZ= -3.2736 XXYZ= 0.3115 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189448116345D+01 E-N=-1.556684870371D+02 KE= 5.604583044750D+01 Symmetry A' KE= 5.342560881889D+01 Symmetry A" KE= 2.620221628616D+00 Exact polarizability: 9.826 0.000 9.826 0.000 0.000 6.068 Approx polarizability: 11.922 0.000 11.922 0.000 0.000 7.117 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0129 -0.0023 -0.0017 7.1033 8.1047 8.1050 Low frequencies --- 1089.3834 1693.9368 1693.9368 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 E E Frequencies -- 1089.3834 1693.9368 1693.9368 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8251 1.7996 1.7996 IR Inten -- 145.4275 13.5571 13.5571 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3461.3047 3589.8557 3589.8558 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2510 8.2636 8.2636 IR Inten -- 1.0594 0.2699 0.2699 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.55 -0.18 0.02 0.00 0.00 0.00 -0.75 0.31 3 1 -0.47 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.15 4 1 0.47 -0.27 -0.18 -0.56 0.34 0.27 0.34 -0.17 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.14425 6.14425 9.48316 X 0.98724 0.15922 0.00000 Y -0.15922 0.98724 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09672 14.09672 9.13343 Rotational constants (GHZ): 293.72828 293.72828 190.31009 Zero-point vibrational energy 90427.4 (Joules/Mol) 21.61266 (Kcal/Mol) Vibrational temperatures: 1567.38 2437.19 2437.19 4980.04 5165.00 (Kelvin) 5165.00 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.016403 Sum of electronic and zero-point Energies= -56.523327 Sum of electronic and thermal Energies= -56.520464 Sum of electronic and thermal Enthalpies= -56.519520 Sum of electronic and thermal Free Energies= -56.541366 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 45.979 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.285208D-07 -7.544838 -17.372632 Total V=0 0.198303D+09 8.297330 19.105308 Vib (Bot) 0.144659D-15 -15.839654 -36.472152 Vib (V=0) 0.100581D+01 0.002514 0.005788 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713955D+02 1.853671 4.268235 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000004867 0.000000000 0.000000000 2 1 -0.000001622 0.000005584 0.000000000 3 1 -0.000001622 -0.000002792 -0.000004836 4 1 -0.000001622 -0.000002792 0.000004836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005584 RMS 0.000003229 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005775 RMS 0.000003820 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44951 R2 -0.00256 0.44951 R3 -0.00256 -0.00256 0.44951 A1 0.00870 0.00870 -0.00722 0.05336 A2 0.02140 -0.00142 0.02397 -0.04151 0.14022 A3 -0.00142 0.02140 0.02397 -0.04151 -0.02110 D1 -0.01807 -0.01807 -0.01191 -0.02513 -0.00319 A3 D1 A3 0.14022 D1 -0.00319 0.03079 ITU= 0 Eigenvalues --- 0.04540 0.15059 0.15953 0.44969 0.45385 Eigenvalues --- 0.45404 Angle between quadratic step and forces= 12.94 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000892 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.42D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92370 -0.00001 0.00000 -0.00001 -0.00001 1.92368 R2 1.92370 -0.00001 0.00000 -0.00001 -0.00001 1.92368 R3 1.92370 -0.00001 0.00000 -0.00001 -0.00001 1.92368 A1 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A2 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A3 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 D1 -1.95239 0.00000 0.00000 0.00001 0.00001 -1.95238 Item Value Threshold Converged? Maximum Force 0.000006 0.000015 YES RMS Force 0.000004 0.000010 YES Maximum Displacement 0.000014 0.000060 YES RMS Displacement 0.000009 0.000040 YES Predicted change in Energy=-1.141612D-10 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) 105.7446 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7446 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7446 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8637 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-273|Freq|RB3LYP|6-31G(d,p)|H3N1|DK2710|19-Nov-2012|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq|| NH3 optimisation||0,1|N,-1.9495849443,0.2131152618,-0.02489169|H,-1.55 21504676,-0.7240727281,-0.0248918051|H,-1.5521335275,0.681701973,0.786 7328272|H,-1.5521335275,0.6817021723,-0.8365160921||Version=EM64W-G09R evC.01|State=1-A1|HF=-56.5577687|RMSD=3.772e-011|RMSF=3.229e-006|ZeroP oint=0.034442|Thermal=0.0373049|Dipole=0.726455,-0.0000088,0.|DipoleDe riv=-0.5554715,0.0000043,0.,0.0000039,-0.3088747,0.,0.,0.,-0.3088734,0 .1851605,0.1861316,0.,0.0937726,0.0445853,0.,0.,0.,0.161328,0.1851555, -0.0930676,-0.1611971,-0.046888,0.1321448,-0.0505478,-0.0812119,-0.050 549,0.0737731,0.1851555,-0.0930676,0.1611971,-0.046888,0.1321448,0.050 5479,0.0812119,0.050549,0.0737731|Polar=6.0675773,0.0000505,9.826393,0 .,0.,9.8263979|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.22811585,0.0000048 0,0.63158923,0.,0.,0.63158912,-0.07603505,0.17855721,0.00000002,0.0758 2698,0.11893689,-0.36067640,-0.00000004,-0.14161106,0.39660184,0.00000 001,-0.00000004,-0.06038677,-0.00000002,0.00000004,0.05982743,-0.07604 041,-0.08928100,-0.15463960,0.00010404,0.01133707,0.01478462,0.0758321 0,-0.05947085,-0.13545642,-0.13002577,-0.01847308,-0.01796272,-0.03437 898,0.07080827,0.14401844,-0.10300692,-0.13002634,-0.28560127,-0.00242 583,0.00278192,0.00027967,0.12264389,0.14582462,0.31240571,-0.07604041 ,-0.08928104,0.15463958,0.00010404,0.01133707,-0.01478462,0.00010429,0 .00713569,-0.01721112,0.07583210,-0.05947087,-0.13545648,0.13002580,-0 .01847308,-0.01796273,0.03437898,0.00713568,0.00940075,-0.01858013,0.0 7080830,0.14401851,0.10300691,0.13002637,-0.28560121,0.00242582,-0.002 78192,0.00027968,0.01721112,0.01858014,-0.02708405,-0.12264387,-0.1458 2466,0.31240564||-0.00000487,0.,0.,0.00000162,-0.00000558,0.,0.0000016 2,0.00000279,0.00000484,0.00000162,0.00000279,-0.00000484|||@ Happiness is a conscious choice, not an automatic response. -- Mildred Barthel Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 13:44:43 2012.