Entering Link 1 = C:\G09W\l1.exe PID= 3544. 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-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\leb09\lab year 3\3rdyearcomplab\nh3_freq_lucyb.chk --------------------------------------------------------------- # opt freq hf/6-31g nosymm geom=connectivity int=grid=ultrafine --------------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- nh3 freq -------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: N -0.6621 0.79902 -0.01046 H -0.32878 -0.1438 -0.01046 H -0.32876 1.27042 0.80604 H -0.32876 1.27042 -0.82696 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-07 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 -0.662100 0.799018 -0.010460 2 1 0 -0.328779 -0.143795 -0.010460 3 1 0 -0.328761 1.270418 0.806037 4 1 0 -0.328761 1.270418 -0.826956 --------------------------------------------------------------------- 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 0.999999 1.632992 1.632993 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Rotational constants (GHZ): 311.9523369 311.9520974 188.0457560 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848859180 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Harris functional with IExCor= 205 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= 205 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. Symmetry not 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=827003. SCF Done: E(RHF) = -56.1634474523 A.U. after 10 cycles Convg = 0.9494D-09 -V/T = 1.9990 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.53128 -1.14656 -0.63215 -0.63215 -0.40774 Alpha virt. eigenvalues -- 0.22080 0.32338 0.32338 0.93194 0.93194 Alpha virt. eigenvalues -- 0.97638 1.22913 1.25688 1.25688 1.48628 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.925152 0.333422 0.333422 0.333422 2 H 0.333422 0.422996 -0.032445 -0.032445 3 H 0.333422 -0.032445 0.422996 -0.032445 4 H 0.333422 -0.032445 -0.032445 0.422995 Mulliken atomic charges: 1 1 N -0.925418 2 H 0.308473 3 H 0.308473 4 H 0.308473 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): = 61.8791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.1261 Y= 0.0000 Z= 0.0000 Tot= 2.1261 Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.4693 YY= -5.9923 ZZ= -5.9923 XY= 1.6989 XZ= -0.0222 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6513 YY= 1.8256 ZZ= 1.8257 XY= 1.6989 XZ= -0.0222 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.2011 YYY= -15.2090 ZZZ= 0.1880 XYY= 5.6405 XXY= -9.1642 XXZ= 0.1200 XZZ= 4.2833 YZZ= -3.9429 YYZ= 0.0627 XYZ= -0.0178 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.5694 YYYY= -34.7338 ZZZZ= -9.0830 XXXY= 15.3420 XXXZ= -0.2008 YYYX= 11.5541 YYYZ= 0.1591 ZZZX= -0.1344 ZZZY= 0.1237 XXYY= -13.4542 XXZZ= -6.1331 YYZZ= -5.5023 XXYZ= 0.0959 YYXZ= -0.0590 ZZXY= 3.2196 N-N= 1.208488591804D+01 E-N=-1.560164450806D+02 KE= 5.621953785350D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.018297328 -0.000000224 0.000000655 2 1 -0.006099138 -0.002525139 -0.000000005 3 1 -0.006099225 0.001262496 0.002186477 4 1 -0.006098965 0.001262867 -0.002187127 ------------------------------------------------------------------- Cartesian Forces: Max 0.018297328 RMS 0.006228422 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009388790 RMS 0.005062682 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=-2.48327965D-03 EMin= 5.63503444D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04678443 RMS(Int)= 0.00533587 Iteration 2 RMS(Cart)= 0.00263938 RMS(Int)= 0.00456693 Iteration 3 RMS(Cart)= 0.00000394 RMS(Int)= 0.00456693 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00456693 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.00035 0.00000 0.00073 0.00073 1.89045 R2 1.88973 0.00035 0.00000 0.00072 0.00072 1.89045 R3 1.88972 0.00035 0.00000 0.00073 0.00073 1.89045 A1 1.91063 0.00096 0.00000 0.06131 0.05337 1.96401 A2 1.91063 0.00671 0.00000 0.06899 0.06391 1.97454 A3 1.91063 0.00671 0.00000 0.06899 0.06391 1.97454 D1 -2.09440 -0.00939 0.00000 -0.15958 -0.16519 -2.25959 Item Value Threshold Converged? Maximum Force 0.009389 0.000450 NO RMS Force 0.005063 0.000300 NO Maximum Displacement 0.087847 0.001800 NO RMS Displacement 0.045778 0.001200 NO Predicted change in Energy=-1.438102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.615613 0.799819 -0.011848 2 1 0 -0.344096 -0.163006 -0.008054 3 1 0 -0.344078 1.277940 0.823876 4 1 0 -0.344614 1.281305 -0.845813 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000384 0.000000 3 H 1.000383 1.663861 0.000000 4 H 1.000384 1.669693 1.669693 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 320.2378968 317.6064125 180.2882306 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0603647446 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 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. Harris functional with IExCor= 205 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= 205 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. Symmetry not 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=827003. SCF Done: E(RHF) = -56.1649950298 A.U. after 9 cycles Convg = 0.1550D-08 -V/T = 1.9994 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.010148356 -0.000533874 0.000924429 2 1 -0.003476130 0.003786442 -0.000835537 3 1 -0.003476186 -0.001169544 -0.003696829 4 1 -0.003196040 -0.002083024 0.003607938 ------------------------------------------------------------------- Cartesian Forces: Max 0.010148356 RMS 0.003936333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004876096 RMS 0.003421244 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= -1.55D-03 DEPred=-1.44D-03 R= 1.08D+00 SS= 1.41D+00 RLast= 1.96D-01 DXNew= 5.0454D-01 5.8717D-01 Trust test= 1.08D+00 RLast= 1.96D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49126 R2 0.01438 0.49126 R3 0.01521 0.01521 0.49298 A1 -0.00168 -0.00168 -0.00170 0.12433 A2 0.01457 0.01457 0.01551 -0.04299 0.12726 A3 0.01457 0.01457 0.01551 -0.04299 -0.03274 D1 -0.01688 -0.01688 -0.01787 0.00738 -0.01089 A3 D1 A3 0.12726 D1 -0.01089 0.02928 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03500 0.16000 0.16608 0.47688 0.47688 Eigenvalues --- 0.52690 RFO step: Lambda=-5.33381742D-04 EMin= 3.50018118D-02 Quartic linear search produced a step of 0.73112. Iteration 1 RMS(Cart)= 0.03788921 RMS(Int)= 0.00741599 Iteration 2 RMS(Cart)= 0.00246721 RMS(Int)= 0.00698164 Iteration 3 RMS(Cart)= 0.00000534 RMS(Int)= 0.00698163 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00698163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89045 -0.00459 0.00053 -0.01716 -0.01663 1.87382 R2 1.89045 -0.00459 0.00053 -0.01716 -0.01663 1.87382 R3 1.89045 -0.00488 0.00053 -0.01820 -0.01767 1.87278 A1 1.96401 0.00104 0.03902 0.02844 0.05577 2.01978 A2 1.97454 0.00113 0.04673 0.00233 0.04021 2.01475 A3 1.97454 0.00113 0.04673 0.00233 0.04021 2.01475 D1 -2.25959 -0.00352 -0.12077 -0.04447 -0.17214 -2.43173 Item Value Threshold Converged? Maximum Force 0.004876 0.000450 NO RMS Force 0.003421 0.000300 NO Maximum Displacement 0.083281 0.001800 NO RMS Displacement 0.037261 0.001200 NO Predicted change in Energy=-3.075831D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.571543 0.798707 -0.009923 2 1 0 -0.358964 -0.169820 -0.011680 3 1 0 -0.358946 1.284487 0.827965 4 1 0 -0.358948 1.282685 -0.848202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.991583 0.000000 3 H 0.991583 1.679289 0.000000 4 H 0.991032 1.676168 1.676168 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 331.0953291 329.5763571 178.2613857 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.1556630488 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 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. Harris functional with IExCor= 205 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= 205 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. Symmetry not 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=827003. SCF Done: E(RHF) = -56.1655028706 A.U. after 9 cycles Convg = 0.1237D-08 -V/T = 1.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000710648 -0.000022861 0.000039481 2 1 -0.000240440 -0.000569655 0.000386943 3 1 -0.000240421 -0.000050242 0.000686857 4 1 -0.000229786 0.000642758 -0.001113281 ------------------------------------------------------------------- Cartesian Forces: Max 0.001113281 RMS 0.000522540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001206288 RMS 0.000674663 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= -5.08D-04 DEPred=-3.08D-04 R= 1.65D+00 SS= 1.41D+00 RLast= 1.92D-01 DXNew= 8.4853D-01 5.7582D-01 Trust test= 1.65D+00 RLast= 1.92D-01 DXMaxT set to 5.76D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49941 R2 0.02252 0.49940 R3 0.02631 0.02631 0.50788 A1 -0.00223 -0.00223 -0.00308 0.12321 A2 0.01763 0.01763 0.01786 -0.04603 0.12188 A3 0.01763 0.01763 0.01786 -0.04603 -0.03812 D1 -0.01601 -0.01601 -0.01454 0.01036 -0.00393 A3 D1 A3 0.12188 D1 -0.00393 0.02295 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02040 0.16000 0.16701 0.47688 0.47708 Eigenvalues --- 0.55794 RFO step: Lambda=-1.77440305D-05 EMin= 2.04049750D-02 Quartic linear search produced a step of 0.12331. Iteration 1 RMS(Cart)= 0.00723242 RMS(Int)= 0.00059036 Iteration 2 RMS(Cart)= 0.00007539 RMS(Int)= 0.00058543 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87382 0.00050 -0.00205 0.00139 -0.00066 1.87316 R2 1.87382 0.00050 -0.00205 0.00139 -0.00066 1.87316 R3 1.87278 0.00121 -0.00218 0.00309 0.00091 1.87369 A1 2.01978 -0.00047 0.00688 -0.00060 0.00530 2.02508 A2 2.01475 0.00055 0.00496 0.00433 0.00853 2.02328 A3 2.01475 0.00055 0.00496 0.00433 0.00853 2.02328 D1 -2.43173 -0.00062 -0.02123 -0.01009 -0.03187 -2.46360 Item Value Threshold Converged? Maximum Force 0.001206 0.000450 NO RMS Force 0.000675 0.000300 NO Maximum Displacement 0.015060 0.001800 NO RMS Displacement 0.007209 0.001200 NO Predicted change in Energy=-1.133470D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.563574 0.798840 -0.010154 2 1 0 -0.361604 -0.171597 -0.010797 3 1 0 -0.361585 1.284612 0.829945 4 1 0 -0.361639 1.284204 -0.850833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.991232 0.000000 3 H 0.991232 1.681485 0.000000 4 H 0.991512 1.680778 1.680778 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 331.4853460 331.1387864 177.4554581 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.1543545282 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 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. 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=827003. SCF Done: E(RHF) = -56.1655196528 A.U. after 8 cycles Convg = 0.3373D-08 -V/T = 1.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000177875 0.000225233 -0.000390078 2 1 -0.000028063 -0.000337766 0.000125867 3 1 -0.000028063 0.000059867 0.000355418 4 1 -0.000121749 0.000052666 -0.000091208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390078 RMS 0.000208538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000324880 RMS 0.000214679 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= -1.68D-05 DEPred=-1.13D-05 R= 1.48D+00 SS= 1.41D+00 RLast= 3.45D-02 DXNew= 9.6841D-01 1.0353D-01 Trust test= 1.48D+00 RLast= 3.45D-02 DXMaxT set to 5.76D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49895 R2 0.02207 0.49895 R3 0.02294 0.02295 0.52765 A1 0.00199 0.00199 -0.00305 0.12161 A2 0.01378 0.01378 0.01893 -0.04359 0.11896 A3 0.01378 0.01378 0.01893 -0.04359 -0.04104 D1 -0.00811 -0.00811 -0.01169 0.00675 0.00124 A3 D1 A3 0.11896 D1 0.00124 0.01585 ITU= 1 1 1 0 Eigenvalues --- 0.01329 0.16000 0.16158 0.47688 0.49173 Eigenvalues --- 0.55982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.15031075D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.34869 -0.34869 Iteration 1 RMS(Cart)= 0.00267693 RMS(Int)= 0.00006889 Iteration 2 RMS(Cart)= 0.00001011 RMS(Int)= 0.00006811 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006811 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.87316 0.00032 -0.00023 0.00051 0.00028 1.87343 R2 1.87316 0.00032 -0.00023 0.00051 0.00028 1.87343 R3 1.87369 0.00008 0.00032 -0.00068 -0.00036 1.87332 A1 2.02508 -0.00016 0.00185 -0.00009 0.00164 2.02672 A2 2.02328 0.00016 0.00297 0.00031 0.00320 2.02648 A3 2.02328 0.00016 0.00297 0.00031 0.00320 2.02648 D1 -2.46360 -0.00017 -0.01111 -0.00069 -0.01187 -2.47546 Item Value Threshold Converged? Maximum Force 0.000325 0.000450 YES RMS Force 0.000215 0.000300 YES Maximum Displacement 0.005577 0.001800 NO RMS Displacement 0.002674 0.001200 NO Predicted change in Energy=-1.474451D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.560622 0.799000 -0.010431 2 1 0 -0.362566 -0.172392 -0.010528 3 1 0 -0.362547 1.284776 0.830769 4 1 0 -0.362666 1.284675 -0.851649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.991377 0.000000 3 H 0.991377 1.682594 0.000000 4 H 0.991320 1.682418 1.682418 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 331.6672212 331.5807274 177.1470893 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.1531587869 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 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. 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=827003. SCF Done: E(RHF) = -56.1655212348 A.U. after 8 cycles Convg = 0.1194D-08 -V/T = 1.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000027299 -0.000016144 0.000027950 2 1 -0.000011293 0.000016138 0.000019258 3 1 -0.000011292 -0.000024743 -0.000004339 4 1 -0.000004715 0.000024749 -0.000042869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042869 RMS 0.000021941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000047561 RMS 0.000025421 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.58D-06 DEPred=-1.47D-06 R= 1.07D+00 SS= 1.41D+00 RLast= 1.28D-02 DXNew= 9.6841D-01 3.8448D-02 Trust test= 1.07D+00 RLast= 1.28D-02 DXMaxT set to 5.76D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50382 R2 0.02693 0.50381 R3 0.02043 0.02044 0.53407 A1 0.00529 0.00529 -0.00085 0.11910 A2 0.01450 0.01450 0.01774 -0.04176 0.11760 A3 0.01450 0.01450 0.01774 -0.04176 -0.04240 D1 -0.00867 -0.00867 -0.00853 0.00537 0.00270 A3 D1 A3 0.11760 D1 0.00270 0.01513 ITU= 1 1 1 1 0 Eigenvalues --- 0.01214 0.15717 0.16000 0.47688 0.50353 Eigenvalues --- 0.56365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.94903 0.10527 -0.05429 Iteration 1 RMS(Cart)= 0.00025270 RMS(Int)= 0.00001239 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.87343 -0.00002 -0.00005 -0.00002 -0.00007 1.87336 R2 1.87343 -0.00002 -0.00005 -0.00002 -0.00007 1.87336 R3 1.87332 0.00005 0.00007 -0.00002 0.00004 1.87337 A1 2.02672 -0.00002 0.00020 -0.00009 0.00009 2.02681 A2 2.02648 0.00002 0.00030 0.00004 0.00032 2.02680 A3 2.02648 0.00002 0.00030 0.00004 0.00032 2.02680 D1 -2.47546 -0.00001 -0.00113 0.00006 -0.00108 -2.47655 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000522 0.001800 YES RMS Displacement 0.000253 0.001200 YES Predicted change in Energy=-1.826418D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9914 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9914 -DE/DX = 0.0 ! ! R3 R(1,4) 0.9913 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.1225 -DE/DX = 0.0 ! ! A2 A(2,1,4) 116.1086 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.1086 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -141.8337 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.560622 0.799000 -0.010431 2 1 0 -0.362566 -0.172392 -0.010528 3 1 0 -0.362547 1.284776 0.830769 4 1 0 -0.362666 1.284675 -0.851649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.991377 0.000000 3 H 0.991377 1.682594 0.000000 4 H 0.991320 1.682418 1.682418 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 331.6672212 331.5807274 177.1470893 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.51786 -1.13071 -0.64114 -0.64113 -0.39107 Alpha virt. eigenvalues -- 0.22897 0.32815 0.32816 0.95617 0.95628 Alpha virt. eigenvalues -- 0.97313 1.15789 1.28258 1.28259 1.45392 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.963556 0.339510 0.339510 0.339513 2 H 0.339510 0.385199 -0.026032 -0.026047 3 H 0.339510 -0.026032 0.385199 -0.026047 4 H 0.339513 -0.026047 -0.026047 0.385231 Mulliken atomic charges: 1 1 N -0.982089 2 H 0.327369 3 H 0.327369 4 H 0.327350 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): = 58.5142 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3849 Y= 0.0001 Z= -0.0002 Tot= 1.3849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.6523 YY= -5.6614 ZZ= -5.6620 XY= 1.1064 XZ= -0.0141 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3271 YY= 1.6638 ZZ= 1.6633 XY= 1.1064 XZ= -0.0141 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.1739 YYY= -14.6242 ZZZ= 0.1772 XYY= 4.3444 XXY= -8.5111 XXZ= 0.1109 XZZ= 3.4607 YZZ= -3.4704 YYZ= 0.0595 XYZ= -0.0113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.1979 YYYY= -33.6653 ZZZZ= -8.6159 XXXY= 12.9229 XXXZ= -0.1686 YYYX= 9.3365 YYYZ= 0.1533 ZZZX= -0.1082 ZZZY= 0.1086 XXYY= -12.0562 XXZZ= -5.2570 YYZZ= -4.8024 XXYZ= 0.0885 YYXZ= -0.0452 ZZXY= 2.4295 N-N= 1.215315878693D+01 E-N=-1.562190050329D+02 KE= 5.622547878555D+01 1|1|UNPC-CHWS-LAP86|FOpt|RHF|6-31G|H3N1|LEB09|22-Jan-2013|0||# opt fre q hf/6-31g nosymm geom=connectivity int=grid=ultrafine||nh3 freq||0,1| N,-0.5606223529,0.7989997816,-0.0104305526|H,-0.3625656388,-0.17239237 57,-0.0105282558|H,-0.3625471134,1.2847763989,0.8307688627|H,-0.362665 8948,1.2846751952,-0.8516490543||Version=EM64W-G09RevC.01|HF=-56.16552 12|RMSD=1.194e-009|RMSF=2.194e-005|Dipole=0.5448567,0.0000361,-0.00007 45|Quadrupole=-2.473605,1.2370149,1.2365901,0.822579,-0.0105058,0.0001 628|PG=C01 [X(H3N1)]||@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 15:47:07 2013. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/6-31G Freq -------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4,31=1/2; 11/6=3,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1,30=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\leb09\lab year 3\3rdyearcomplab\nh3_freq_lucyb.chk -------- nh3 freq -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.5606223529,0.7989997816,-0.0104305526 H,0,-0.3625656388,-0.1723923757,-0.0105282558 H,0,-0.3625471134,1.2847763989,0.8307688627 H,0,-0.3626658948,1.2846751952,-0.8516490543 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9914 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9914 calculate D2E/DX2 analytically ! ! R3 R(1,4) 0.9913 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 116.1225 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 116.1086 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 116.1086 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -141.8337 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.560622 0.799000 -0.010431 2 1 0 -0.362566 -0.172392 -0.010528 3 1 0 -0.362547 1.284776 0.830769 4 1 0 -0.362666 1.284675 -0.851649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 0.991377 0.000000 3 H 0.991377 1.682594 0.000000 4 H 0.991320 1.682418 1.682418 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 331.6672212 331.5807274 177.1470893 Standard basis: 6-31G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 15 basis functions, 34 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.1531587869 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 15 RedAO= T NBF= 15 NBsUse= 15 1.00D-06 NBFU= 15 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\leb09\lab year 3\3rdyearcomplab\nh3_freq_lucyb.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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=827003. SCF Done: E(RHF) = -56.1655212348 A.U. after 1 cycles Convg = 0.7950D-10 -V/T = 1.9989 Range of M.O.s used for correlation: 1 15 NBasis= 15 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 15 NOA= 5 NOB= 5 NVA= 10 NVB= 10 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=807638. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 1.67D-15 3.33D-08 XBig12= 1.50D+00 6.91D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 1.67D-15 3.33D-08 XBig12= 1.84D-02 7.86D-02. 3 vectors produced by pass 2 Test12= 1.67D-15 3.33D-08 XBig12= 2.70D-03 2.76D-02. 3 vectors produced by pass 3 Test12= 1.67D-15 3.33D-08 XBig12= 2.09D-05 2.35D-03. 3 vectors produced by pass 4 Test12= 1.67D-15 3.33D-08 XBig12= 2.29D-07 2.69D-04. 3 vectors produced by pass 5 Test12= 1.67D-15 3.33D-08 XBig12= 2.85D-10 1.23D-05. 3 vectors produced by pass 6 Test12= 1.67D-15 3.33D-08 XBig12= 2.95D-12 9.13D-07. 3 vectors produced by pass 7 Test12= 1.67D-15 3.33D-08 XBig12= 9.60D-15 4.45D-08. Inverted reduced A of dimension 24 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. 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=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. 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=807722. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 9 vectors produced by pass 0 Test12= 3.33D-16 6.67D-09 XBig12= 3.58D-02 1.12D-01. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.33D-16 6.67D-09 XBig12= 1.12D-03 1.89D-02. 9 vectors produced by pass 2 Test12= 3.33D-16 6.67D-09 XBig12= 6.68D-06 1.50D-03. 8 vectors produced by pass 3 Test12= 3.33D-16 6.67D-09 XBig12= 2.23D-08 8.50D-05. 8 vectors produced by pass 4 Test12= 3.33D-16 6.67D-09 XBig12= 6.15D-11 5.23D-06. 4 vectors produced by pass 5 Test12= 3.33D-16 6.67D-09 XBig12= 1.78D-13 1.75D-07. 1 vectors produced by pass 6 Test12= 3.33D-16 6.67D-09 XBig12= 1.47D-16 1.01D-08. Inverted reduced A of dimension 48 with in-core refinement. Isotropic polarizability for W= 0.000000 6.40 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. ********************************************************************** Alpha occ. eigenvalues -- -15.51786 -1.13071 -0.64114 -0.64113 -0.39107 Alpha virt. eigenvalues -- 0.22897 0.32815 0.32816 0.95617 0.95628 Alpha virt. eigenvalues -- 0.97313 1.15789 1.28258 1.28259 1.45392 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.963556 0.339510 0.339510 0.339513 2 H 0.339510 0.385199 -0.026032 -0.026047 3 H 0.339510 -0.026032 0.385199 -0.026047 4 H 0.339513 -0.026047 -0.026047 0.385231 Mulliken atomic charges: 1 1 N -0.982089 2 H 0.327369 3 H 0.327369 4 H 0.327350 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 -0.732870 2 H 0.244300 3 H 0.244300 4 H 0.244269 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): = 58.5142 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.3849 Y= 0.0001 Z= -0.0002 Tot= 1.3849 Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.6523 YY= -5.6614 ZZ= -5.6620 XY= 1.1064 XZ= -0.0141 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3271 YY= 1.6638 ZZ= 1.6633 XY= 1.1064 XZ= -0.0141 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 16.1739 YYY= -14.6242 ZZZ= 0.1772 XYY= 4.3444 XXY= -8.5111 XXZ= 0.1109 XZZ= 3.4607 YZZ= -3.4704 YYZ= 0.0595 XYZ= -0.0113 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -26.1979 YYYY= -33.6653 ZZZZ= -8.6159 XXXY= 12.9229 XXXZ= -0.1686 YYYX= 9.3365 YYYZ= 0.1533 ZZZX= -0.1082 ZZZY= 0.1086 XXYY= -12.0562 XXZZ= -5.2570 YYZZ= -4.8024 XXYZ= 0.0885 YYXZ= -0.0452 ZZXY= 2.4295 N-N= 1.215315878693D+01 E-N=-1.562190050331D+02 KE= 5.622547878572D+01 Exact polarizability: 2.967 0.000 8.122 0.000 0.001 8.121 Approx polarizability: 2.203 0.000 6.136 0.000 0.001 6.135 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -21.6461 -9.2607 -0.0014 -0.0007 0.0009 20.4352 Low frequencies --- 599.4246 1814.7492 1814.7973 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 A A A Frequencies -- 599.4245 1814.7492 1814.7972 Red. masses -- 1.2002 1.0852 1.0852 Frc consts -- 0.2541 2.1057 2.1058 IR Inten -- 643.9519 46.8734 46.8494 Raman Activ -- 4.6819 6.2839 6.2848 Depolar (P) -- 0.0139 0.7500 0.7500 Depolar (U) -- 0.0274 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.04 -0.07 0.00 0.07 0.04 2 1 -0.56 -0.10 0.00 0.07 0.04 0.69 0.13 0.07 -0.40 3 1 -0.56 0.05 0.09 0.07 -0.62 0.31 -0.13 -0.31 0.26 4 1 -0.56 0.05 -0.09 -0.15 0.04 -0.07 0.00 -0.69 -0.40 4 5 6 A A A Frequencies -- 3779.6264 3983.4603 3983.8848 Red. masses -- 1.0124 1.0990 1.0990 Frc consts -- 8.5213 10.2745 10.2766 IR Inten -- 0.5559 16.0886 16.0715 Raman Activ -- 109.7018 39.5773 39.5912 Depolar (P) -- 0.1425 0.7500 0.7500 Depolar (U) -- 0.2494 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.02 0.00 0.00 0.00 0.07 0.04 0.00 -0.04 0.07 2 1 -0.09 0.57 0.00 0.14 -0.69 0.01 -0.08 0.40 0.02 3 1 -0.09 -0.29 -0.49 -0.14 -0.34 -0.60 -0.08 -0.22 -0.34 4 1 -0.09 -0.28 0.49 0.00 0.02 0.01 0.16 0.40 -0.69 ------------------- - 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 -- 5.44142 5.44284 10.18781 X 0.00001 0.00006 1.00000 Y 0.86604 -0.49997 0.00002 Z 0.49997 0.86604 -0.00006 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 15.91750 15.91335 8.50171 Rotational constants (GHZ): 331.66722 331.58073 177.14709 Zero-point vibrational energy 95557.4 (Joules/Mol) 22.83876 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 862.44 2611.02 2611.09 5438.03 5731.30 (Kelvin) 5731.91 Zero-point correction= 0.036396 (Hartree/Particle) Thermal correction to Energy= 0.039391 Thermal correction to Enthalpy= 0.040335 Thermal correction to Gibbs Free Energy= 0.017352 Sum of electronic and zero-point Energies= -56.129125 Sum of electronic and thermal Energies= -56.126130 Sum of electronic and thermal Enthalpies= -56.125186 Sum of electronic and thermal Free Energies= -56.148170 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 24.718 7.043 48.374 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.476 Vibrational 22.941 1.081 0.457 Vibration 1 0.957 1.033 0.451 Q Log10(Q) Ln(Q) Total Bot 0.104424D-07 -7.981201 -18.377394 Total V=0 0.575047D+09 8.759704 20.169963 Vib (Bot) 0.192308D-16 -16.716002 -38.490017 Vib (Bot) 1 0.249253D+00 -0.603360 -1.389288 Vib (V=0) 0.105902D+01 0.024903 0.057340 Vib (V=0) 1 0.105868D+01 0.024766 0.057026 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.196633D+03 2.293656 5.281338 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000027299 -0.000016144 0.000027950 2 1 -0.000011293 0.000016138 0.000019258 3 1 -0.000011292 -0.000024743 -0.000004339 4 1 -0.000004715 0.000024749 -0.000042869 ------------------------------------------------------------------- Cartesian Forces: Max 0.000042869 RMS 0.000021941 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047561 RMS 0.000025421 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 0.54769 R2 -0.00346 0.54769 R3 -0.00345 -0.00345 0.54789 A1 0.00742 0.00742 -0.01569 0.08167 A2 0.01309 -0.01215 0.01476 -0.05055 0.10567 A3 -0.01215 0.01309 0.01476 -0.05055 -0.04036 D1 -0.01470 -0.01470 -0.01353 -0.00393 -0.00143 A3 D1 A3 0.10567 D1 -0.00143 0.01113 ITU= 0 Eigenvalues --- 0.01131 0.14374 0.14446 0.54233 0.55271 Eigenvalues --- 0.55284 Angle between quadratic step and forces= 68.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030749 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.87343 -0.00002 0.00000 -0.00007 -0.00007 1.87336 R2 1.87343 -0.00002 0.00000 -0.00007 -0.00007 1.87336 R3 1.87332 0.00005 0.00000 0.00004 0.00004 1.87336 A1 2.02672 -0.00002 0.00000 0.00014 0.00014 2.02686 A2 2.02648 0.00002 0.00000 0.00038 0.00038 2.02686 A3 2.02648 0.00002 0.00000 0.00038 0.00038 2.02686 D1 -2.47546 -0.00001 0.00000 -0.00134 -0.00134 -2.47681 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.000644 0.001800 YES RMS Displacement 0.000307 0.001200 YES Predicted change in Energy=-1.836564D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9914 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9914 -DE/DX = 0.0 ! ! R3 R(1,4) 0.9913 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.1225 -DE/DX = 0.0 ! ! A2 A(2,1,4) 116.1086 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.1086 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -141.8337 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP86|Freq|RHF|6-31G|H3N1|LEB09|22-Jan-2013|0||#N Geom=A llCheck Guess=TCheck SCRF=Check GenChk RHF/6-31G Freq||nh3 freq||0,1|N ,-0.5606223529,0.7989997816,-0.0104305526|H,-0.3625656388,-0.172392375 7,-0.0105282558|H,-0.3625471134,1.2847763989,0.8307688627|H,-0.3626658 948,1.2846751952,-0.8516490543||Version=EM64W-G09RevC.01|HF=-56.165521 2|RMSD=7.950e-011|RMSF=2.194e-005|ZeroPoint=0.0363959|Thermal=0.039391 3|Dipole=0.5448567,0.0000361,-0.0000745|DipoleDeriv=-1.2700888,-0.0000 3,0.0000696,-0.0000219,-0.4642588,0.0000034,0.0000557,0.0000034,-0.464 2628,0.4233624,0.1347901,-0.0000279,0.0645046,0.1122049,0.0000022,-0.0 000197,-0.0000352,0.197334,0.4233586,-0.067376,-0.1167495,-0.0322403,0 .1760394,-0.0368864,-0.0558764,-0.0368497,0.1335033,0.4233677,-0.06738 41,0.1167077,-0.0322424,0.1760146,0.0368808,0.0558405,0.0368816,0.1334 254|Polar=2.9668525,-0.0001057,8.1220494,0.0002966,0.000642,8.1213079| PolarDeriv=-2.2023478,0.0000021,-3.3848986,-0.0000809,-0.0006987,-3.38 41834,0.0000711,-2.3298963,3.6062606,-0.0002484,0.0005442,-3.6068836,- 0.0001773,-0.0002484,0.000125,-2.3297012,-3.607139,0.0012058,0.7342223 ,-2.1888459,1.6185595,-0.0001173,0.0002715,0.6379593,0.364659,0.904698 4,-7.6908297,-0.0000636,-0.0006715,-0.3975475,0.0000352,0.0001208,-0.0 003823,0.6486433,-1.2420996,-0.0004728,0.7342988,1.0945462,0.8833567,1 .8955643,0.4247668,1.3732329,-0.1823443,0.7127266,2.0426433,0.1110099, 2.1170018,2.0022106,-0.3157717,0.1108442,1.3857469,0.8407506,2.4247436 ,5.6185195,0.7338266,1.0942976,0.8829824,-1.8953661,-0.4243396,1.37299 12,-0.1823858,0.7124714,2.0419258,-0.1106979,-2.1168745,2.0022205,0.31 59138,-0.1107167,-1.3854897,0.8403073,2.4244949,-5.6192525|HyperPolar= 2.1720647,-0.0001228,7.8903599,-21.8936305,0.0005126,0.0022064,-0.0007 343,7.8883687,21.8948979,-0.0021564|PG=C01 [X(H3N1)]|NImag=0||0.069876 54,0.00000506,0.88570256,0.00000921,-0.00004155,0.88575057,-0.02330052 ,0.12036558,-0.00000114,0.02413283,0.07879863,-0.50499702,-0.00003162, -0.09490491,0.53075122,0.00000126,-0.00004514,-0.08542989,-0.00000262, 0.00003027,0.07431949,-0.02330432,-0.06018695,-0.10424786,-0.00042082, 0.00805199,0.01005379,0.02413644,-0.03940558,-0.19035289,-0.18170136,- 0.01273351,-0.01286910,-0.03969032,0.04746001,0.18845169,-0.06824861,- 0.18168831,-0.40007025,-0.00194613,0.00777761,0.00555558,0.08219687,0. 19765372,0.41661542,-0.02327170,-0.06018369,0.10423979,-0.00041149,0.0 0805429,-0.01005243,-0.00041131,0.00467907,-0.01200213,0.02409450,-0.0 3939811,-0.19035265,0.18177454,-0.01272716,-0.01288510,0.03970519,0.00 467495,0.01477029,-0.02374302,0.04745033,0.18846745,0.06823813,0.18177 500,-0.40025043,0.00194989,-0.00777626,0.00555482,0.01199721,0.0237379 7,-0.02210075,-0.08218524,-0.19773671,0.41679636||-0.00002730,0.000016 14,-0.00002795,0.00001129,-0.00001614,-0.00001926,0.00001129,0.0000247 4,0.00000434,0.00000471,-0.00002475,0.00004287|||@ THE WISE MAN HAS THE POWER TO REASON AWAY WHAT A FOOL BELIEVES. - DOOBIE BROTHERS Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Jan 22 15:47:23 2013.