Entering Link 1 = C:\G09W\l1.exe PID= 1232. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 22-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\alf10\3rdyearlab\NH3\NH3_ALF_II_freqA.chk ---------------------------------------------------------------------- # opt=tight freq hf/6-31g(d,p) nosymm geom=connectivity integral=grid= ultrafine ---------------------------------------------------------------------- 1/7=10,18=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=6,7=101,11=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; 1/7=10,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=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; 1/7=10,18=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 -0.41616 -0.3443 0.00006 H -0.05255 -1.27656 -0.00007 H -0.05254 0.12194 0.80735 H -0.05252 0.12185 -0.80734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0007 estimate D2E/DX2 ! ! R2 R(1,3) 1.0007 estimate D2E/DX2 ! ! R3 R(1,4) 1.0007 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.5867 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.5675 estimate D2E/DX2 ! ! A3 A(3,1,4) 107.5676 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -115.6369 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 -0.416159 -0.344297 0.000061 2 1 0 -0.052553 -1.276557 -0.000072 3 1 0 -0.052536 0.121941 0.807351 4 1 0 -0.052522 0.121851 -0.807340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000659 0.000000 3 H 1.000658 1.614846 0.000000 4 H 1.000711 1.614691 1.614691 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): 307.6873014 307.6241674 192.3204106 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0883633843 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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=949573. SCF Done: E(RHF) = -56.1955445443 A.U. after 10 cycles Convg = 0.2452D-08 -V/T = 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.53375 -1.13962 -0.62600 -0.62593 -0.41835 Alpha virt. eigenvalues -- 0.22434 0.32588 0.32589 0.89443 0.89450 Alpha virt. eigenvalues -- 0.96319 1.15937 1.16517 1.16520 1.34551 Alpha virt. eigenvalues -- 1.69630 1.69638 2.16847 2.40032 2.55625 Alpha virt. eigenvalues -- 2.55635 2.72640 2.72658 3.10200 3.33759 Alpha virt. eigenvalues -- 3.33766 3.63844 3.83422 3.83423 4.33650 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.717969 0.358078 0.358078 0.358070 2 H 0.358078 0.435674 -0.028904 -0.028922 3 H 0.358078 -0.028904 0.435673 -0.028922 4 H 0.358070 -0.028922 -0.028922 0.435726 Mulliken atomic charges: 1 1 N -0.792196 2 H 0.264074 3 H 0.264074 4 H 0.264048 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): = 34.2637 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8385 Y= 0.0001 Z= -0.0002 Tot= 1.8385 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9506 YY= -6.0274 ZZ= -6.0278 XY= -0.6329 XZ= 0.0000 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6153 YY= 1.3079 ZZ= 1.3075 XY= -0.6329 XZ= 0.0000 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3331 YYY= 5.3471 ZZZ= -0.0008 XYY= 2.9839 XXY= 3.4258 XXZ= -0.0004 XZZ= 2.7661 YZZ= 2.9536 YYZ= -0.0006 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.8221 YYYY= -12.2218 ZZZZ= -9.1450 XXXY= -3.5576 XXXZ= 0.0006 YYYX= -2.9872 YYYZ= 0.0007 ZZZX= 0.0004 ZZZY= 0.0004 XXYY= -5.5010 XXZZ= -4.3215 YYZZ= -4.3674 XXYZ= 0.0001 YYXZ= 0.0002 ZZXY= -0.8971 N-N= 1.208836338429D+01 E-N=-1.559889584213D+02 KE= 5.610845460982D+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 -0.000156646 0.000038395 -0.000067717 2 1 0.000062201 -0.000189592 0.000024872 3 1 0.000062479 0.000073606 0.000177082 4 1 0.000031966 0.000077590 -0.000134237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189592 RMS 0.000106760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000199862 RMS 0.000124220 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47573 R2 0.00000 0.47573 R3 0.00000 0.00000 0.47564 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 0.01019 ITU= 0 Eigenvalues --- 0.06258 0.16000 0.16000 0.47564 0.47573 Eigenvalues --- 0.47573 RFO step: Lambda=-2.46337171D-07 EMin= 6.25787448D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032809 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89097 0.00020 0.00000 0.00042 0.00042 1.89139 R2 1.89097 0.00020 0.00000 0.00042 0.00042 1.89139 R3 1.89107 0.00016 0.00000 0.00033 0.00033 1.89140 A1 1.87774 -0.00002 0.00000 -0.00007 -0.00007 1.87767 A2 1.87741 0.00004 0.00000 0.00029 0.00029 1.87770 A3 1.87741 0.00004 0.00000 0.00029 0.00029 1.87770 D1 -2.01825 -0.00001 0.00000 -0.00021 -0.00021 -2.01846 Item Value Threshold Converged? Maximum Force 0.000200 0.000015 NO RMS Force 0.000124 0.000010 NO Maximum Displacement 0.000478 0.000060 NO RMS Displacement 0.000328 0.000040 NO Predicted change in Energy=-1.231704D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.416104 -0.344262 0.000000 2 1 0 -0.052562 -1.276785 0.000005 3 1 0 -0.052545 0.121988 0.807587 4 1 0 -0.052559 0.121997 -0.807593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000880 0.000000 3 H 1.000880 1.615164 0.000000 4 H 1.000884 1.615180 1.615180 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): 307.5521220 307.5455722 192.2174892 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0858162156 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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=949573. SCF Done: E(RHF) = -56.1955446481 A.U. after 7 cycles Convg = 0.3842D-08 -V/T = 2.0016 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 -0.000003399 0.000000760 -0.000001288 2 1 0.000001331 0.000025016 -0.000001759 3 1 0.000001324 -0.000010993 -0.000022573 4 1 0.000000745 -0.000014783 0.000025619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025619 RMS 0.000013392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027288 RMS 0.000018265 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.04D-07 DEPred=-1.23D-07 R= 8.43D-01 Trust test= 8.43D-01 RLast= 8.21D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48759 R2 0.01186 0.48760 R3 0.01662 0.01664 0.49471 A1 -0.00943 -0.00945 -0.00816 0.16144 A2 0.00471 0.00471 0.00547 -0.00239 0.16157 A3 0.00472 0.00473 0.00548 -0.00239 0.00157 D1 -0.01929 -0.01935 -0.01600 0.00212 -0.00471 A3 D1 A3 0.16157 D1 -0.00469 0.01273 ITU= 0 0 Eigenvalues --- 0.06421 0.16000 0.16487 0.47349 0.47573 Eigenvalues --- 0.52266 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.86425 0.13575 Iteration 1 RMS(Cart)= 0.00007786 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.89139 -0.00002 -0.00006 0.00002 -0.00004 1.89135 R2 1.89139 -0.00002 -0.00006 0.00002 -0.00004 1.89135 R3 1.89140 -0.00003 -0.00004 0.00000 -0.00005 1.89135 A1 1.87767 0.00000 0.00001 -0.00008 -0.00008 1.87760 A2 1.87770 -0.00001 -0.00004 -0.00006 -0.00010 1.87760 A3 1.87770 -0.00001 -0.00004 -0.00006 -0.00010 1.87760 D1 -2.01846 0.00001 0.00003 0.00016 0.00019 -2.01827 Item Value Threshold Converged? Maximum Force 0.000027 0.000015 NO RMS Force 0.000018 0.000010 NO Maximum Displacement 0.000103 0.000060 NO RMS Displacement 0.000078 0.000040 NO Predicted change in Energy=-4.103662D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.416159 -0.344264 0.000002 2 1 0 -0.052544 -1.276738 -0.000002 3 1 0 -0.052527 0.121970 0.807543 4 1 0 -0.052540 0.121969 -0.807543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000861 0.000000 3 H 1.000861 1.615089 0.000000 4 H 1.000860 1.615086 1.615086 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): 307.5515623 307.5505109 192.2384404 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0861017624 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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=949573. SCF Done: E(RHF) = -56.1955446526 A.U. after 6 cycles Convg = 0.9823D-08 -V/T = 2.0016 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 -0.000007579 -0.000000199 0.000000360 2 1 0.000002475 -0.000000380 0.000000268 3 1 0.000002471 -0.000000046 0.000000457 4 1 0.000002634 0.000000626 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007579 RMS 0.000002562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000002936 RMS 0.000001903 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.52D-09 DEPred=-4.10D-09 R= 1.10D+00 Trust test= 1.10D+00 RLast= 2.57D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49923 R2 0.02349 0.49920 R3 0.03346 0.03346 0.51895 A1 -0.03317 -0.03321 -0.03990 0.14283 A2 -0.00471 -0.00472 -0.00643 -0.02756 0.13980 A3 -0.00467 -0.00469 -0.00640 -0.02759 -0.02020 D1 -0.03684 -0.03689 -0.04019 0.00740 -0.01071 A3 D1 A3 0.13979 D1 -0.01072 0.02529 ITU= 0 0 0 Eigenvalues --- 0.05277 0.15971 0.16000 0.47352 0.47573 Eigenvalues --- 0.56985 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.38075 -0.32976 -0.05099 Iteration 1 RMS(Cart)= 0.00001863 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.89135 0.00000 0.00001 0.00000 0.00001 1.89136 R2 1.89135 0.00000 0.00001 0.00000 0.00001 1.89136 R3 1.89135 0.00000 0.00000 0.00001 0.00001 1.89136 A1 1.87760 0.00000 -0.00003 0.00000 -0.00003 1.87757 A2 1.87760 0.00000 -0.00002 0.00000 -0.00003 1.87757 A3 1.87760 0.00000 -0.00002 0.00000 -0.00003 1.87757 D1 -2.01827 0.00000 0.00006 0.00000 0.00006 -2.01820 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000038 0.000060 YES RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-1.523787D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0009 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0009 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0009 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5785 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.5783 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.5783 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -115.6382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.416159 -0.344264 0.000002 2 1 0 -0.052544 -1.276738 -0.000002 3 1 0 -0.052527 0.121970 0.807543 4 1 0 -0.052540 0.121969 -0.807543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000861 0.000000 3 H 1.000861 1.615089 0.000000 4 H 1.000860 1.615086 1.615086 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): 307.5515623 307.5505109 192.2384404 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.53381 -1.13951 -0.62589 -0.62589 -0.41833 Alpha virt. eigenvalues -- 0.22431 0.32584 0.32584 0.89451 0.89451 Alpha virt. eigenvalues -- 0.96321 1.15911 1.16508 1.16508 1.34544 Alpha virt. eigenvalues -- 1.69636 1.69636 2.16839 2.40012 2.55600 Alpha virt. eigenvalues -- 2.55600 2.72628 2.72628 3.10161 3.33726 Alpha virt. eigenvalues -- 3.33726 3.63789 3.83384 3.83385 4.33637 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.718169 0.358023 0.358023 0.358023 2 H 0.358023 0.435713 -0.028907 -0.028907 3 H 0.358023 -0.028907 0.435713 -0.028907 4 H 0.358023 -0.028907 -0.028907 0.435713 Mulliken atomic charges: 1 1 N -0.792237 2 H 0.264079 3 H 0.264079 4 H 0.264079 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): = 34.2673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8383 Y= 0.0000 Z= 0.0000 Tot= 1.8383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9512 YY= -6.0274 ZZ= -6.0275 XY= -0.6328 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6158 YY= 1.3079 ZZ= 1.3079 XY= -0.6328 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3331 YYY= 5.3461 ZZZ= 0.0000 XYY= 2.9839 XXY= 3.4258 XXZ= 0.0000 XZZ= 2.7660 YZZ= 2.9540 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.8229 YYYY= -12.2227 ZZZZ= -9.1470 XXXY= -3.5573 XXXZ= 0.0000 YYYX= -2.9869 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.5017 XXZZ= -4.3223 YYZZ= -4.3686 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8970 N-N= 1.208610176240D+01 E-N=-1.559838483006D+02 KE= 5.610743635881D+01 1|1|UNPC-CHWS-269|FOpt|RHF|6-31G(d,p)|H3N1|ALF10|22-Feb-2013|0||# opt= tight freq hf/6-31g(d,p) nosymm geom=connectivity integral=grid=ultraf ine||NH3 freq||0,1|N,-0.4161585583,-0.3442635225,0.0000023583|H,-0.052 5444472,-1.2767375455,-0.0000015013|H,-0.0525272968,0.1219704086,0.807 5426168|H,-0.0525396977,0.1219686594,-0.8075434738||Version=EM64W-G09R evC.01|HF=-56.1955447|RMSD=9.823e-009|RMSF=2.562e-006|Dipole=0.7232436 ,-0.0000054,-0.0000061|Quadrupole=-1.9448183,0.9724148,0.9724035,-0.47 04975,0.0000208,0.0000077|PG=C01 [X(H3N1)]||@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 12:00:38 2013. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/6-31G(d,p) Freq ------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=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; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\alf10\3rdyearlab\NH3\NH3_ALF_II_freqA.chk -------- NH3 freq -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.4161585583,-0.3442635225,0.0000023583 H,0,-0.0525444472,-1.2767375455,-0.0000015013 H,0,-0.0525272968,0.1219704086,0.8075426168 H,0,-0.0525396977,0.1219686594,-0.8075434738 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0009 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0009 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0009 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 107.5785 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 107.5783 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 107.5783 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -115.6382 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 -0.416159 -0.344264 0.000002 2 1 0 -0.052544 -1.276738 -0.000002 3 1 0 -0.052527 0.121970 0.807543 4 1 0 -0.052540 0.121969 -0.807543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000861 0.000000 3 H 1.000861 1.615089 0.000000 4 H 1.000860 1.615086 1.615086 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): 307.5515623 307.5505109 192.2384404 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0861017624 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\alf10\3rdyearlab\NH3\NH3_ALF_II_freqA.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=949573. SCF Done: E(RHF) = -56.1955446526 A.U. after 1 cycles Convg = 0.2273D-09 -V/T = 2.0016 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 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=928787. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 4.17D-15 3.33D-08 XBig12= 1.75D+00 6.84D-01. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 4.17D-15 3.33D-08 XBig12= 6.41D-02 1.52D-01. 3 vectors produced by pass 2 Test12= 4.17D-15 3.33D-08 XBig12= 6.82D-03 3.94D-02. 3 vectors produced by pass 3 Test12= 4.17D-15 3.33D-08 XBig12= 3.63D-04 7.63D-03. 3 vectors produced by pass 4 Test12= 4.17D-15 3.33D-08 XBig12= 5.50D-06 1.29D-03. 3 vectors produced by pass 5 Test12= 4.17D-15 3.33D-08 XBig12= 4.60D-08 6.58D-05. 3 vectors produced by pass 6 Test12= 4.17D-15 3.33D-08 XBig12= 1.24D-10 3.92D-06. 3 vectors produced by pass 7 Test12= 4.17D-15 3.33D-08 XBig12= 6.83D-13 3.49D-07. 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=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=928871. 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= 8.33D-16 6.67D-09 XBig12= 3.22D-02 8.09D-02. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 8.33D-16 6.67D-09 XBig12= 2.15D-03 2.42D-02. 9 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 8.63D-05 4.87D-03. 9 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.40D-06 4.78D-04. 9 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 4.77D-09 2.64D-05. 9 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 1.85D-11 1.43D-06. 4 vectors produced by pass 6 Test12= 8.33D-16 6.67D-09 XBig12= 5.64D-14 8.89D-08. Inverted reduced A of dimension 58 with in-core refinement. Isotropic polarizability for W= 0.000000 7.96 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 -- -15.53381 -1.13951 -0.62589 -0.62589 -0.41833 Alpha virt. eigenvalues -- 0.22431 0.32584 0.32584 0.89451 0.89451 Alpha virt. eigenvalues -- 0.96321 1.15911 1.16508 1.16508 1.34544 Alpha virt. eigenvalues -- 1.69636 1.69636 2.16839 2.40012 2.55600 Alpha virt. eigenvalues -- 2.55600 2.72628 2.72628 3.10161 3.33726 Alpha virt. eigenvalues -- 3.33726 3.63789 3.83384 3.83385 4.33637 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.718169 0.358023 0.358023 0.358023 2 H 0.358023 0.435713 -0.028907 -0.028907 3 H 0.358023 -0.028907 0.435713 -0.028907 4 H 0.358023 -0.028907 -0.028907 0.435713 Mulliken atomic charges: 1 1 N -0.792237 2 H 0.264079 3 H 0.264079 4 H 0.264079 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 -0.485887 2 H 0.161962 3 H 0.161962 4 H 0.161962 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): = 34.2673 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8383 Y= 0.0000 Z= 0.0000 Tot= 1.8383 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9512 YY= -6.0274 ZZ= -6.0275 XY= -0.6328 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.6158 YY= 1.3079 ZZ= 1.3079 XY= -0.6328 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.3331 YYY= 5.3461 ZZZ= 0.0000 XYY= 2.9839 XXY= 3.4258 XXZ= 0.0000 XZZ= 2.7660 YZZ= 2.9540 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -16.8229 YYYY= -12.2227 ZZZZ= -9.1470 XXXY= -3.5573 XXXZ= 0.0000 YYYX= -2.9869 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.5017 XXZZ= -4.3223 YYZZ= -4.3686 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.8970 N-N= 1.208610176240D+01 E-N=-1.559838482924D+02 KE= 5.610743635191D+01 Exact polarizability: 5.504 0.000 9.193 0.000 0.000 9.193 Approx polarizability: 4.577 0.000 7.392 0.000 0.000 7.392 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 --- -6.0649 -5.1190 -3.1423 -0.0014 0.0012 0.0018 Low frequencies --- 1142.1708 1810.8159 1810.8163 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 -- 1142.1708 1810.8159 1810.8163 Red. masses -- 1.1819 1.0671 1.0671 Frc consts -- 0.9084 2.0616 2.0616 IR Inten -- 217.1617 20.7172 20.7170 Raman Activ -- 8.7640 9.9489 9.9489 Depolar (P) -- 0.1327 0.7500 0.7500 Depolar (U) -- 0.2343 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 0.03 -0.06 0.00 0.06 0.03 2 1 -0.54 -0.20 0.00 0.12 0.07 0.67 0.21 0.12 -0.37 3 1 -0.54 0.10 0.18 0.12 -0.60 0.27 -0.21 -0.28 0.30 4 1 -0.54 0.10 -0.18 -0.24 0.08 -0.11 0.00 -0.66 -0.38 4 5 6 A A A Frequencies -- 3704.4560 3841.8573 3841.8630 Red. masses -- 1.0258 1.0910 1.0910 Frc consts -- 8.2940 9.4878 9.4878 IR Inten -- 0.1488 0.7526 0.7526 Raman Activ -- 118.3112 55.9231 55.9232 Depolar (P) -- 0.0711 0.7500 0.7500 Depolar (U) -- 0.1327 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.00 0.00 0.00 0.07 0.04 0.00 -0.04 0.07 2 1 -0.17 0.55 0.00 0.25 -0.66 0.01 -0.15 0.38 0.02 3 1 -0.17 -0.28 -0.48 -0.25 -0.32 -0.58 -0.14 -0.20 -0.32 4 1 -0.17 -0.28 0.48 0.00 0.02 0.01 0.29 0.38 -0.66 ------------------- - 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 -- 5.86809 5.86811 9.38803 X 0.00001 0.00000 1.00000 Y 0.86615 -0.49979 -0.00001 Z 0.49979 0.86615 -0.00001 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.76013 14.76008 9.22598 Rotational constants (GHZ): 307.55156 307.55051 192.23844 Zero-point vibrational energy 96610.3 (Joules/Mol) 23.09041 (Kcal/Mol) Vibrational temperatures: 1643.33 2605.36 2605.36 5329.88 5527.57 (Kelvin) 5527.58 Zero-point correction= 0.036797 (Hartree/Particle) Thermal correction to Energy= 0.039653 Thermal correction to Enthalpy= 0.040597 Thermal correction to Gibbs Free Energy= 0.017770 Sum of electronic and zero-point Energies= -56.158748 Sum of electronic and thermal Energies= -56.155891 Sum of electronic and thermal Enthalpies= -56.154947 Sum of electronic and thermal Free Energies= -56.177774 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 24.883 6.256 48.044 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.544 Vibrational 23.105 0.295 0.059 Q Log10(Q) Ln(Q) Total Bot 0.670352D-08 -8.173697 -18.820632 Total V=0 0.564513D+09 8.751674 20.151473 Vib (Bot) 0.119269D-16 -16.923473 -38.967738 Vib (V=0) 0.100438D+01 0.001897 0.004368 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.203531D+03 2.308632 5.315820 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000007580 -0.000000199 0.000000360 2 1 0.000002475 -0.000000379 0.000000268 3 1 0.000002471 -0.000000047 0.000000457 4 1 0.000002634 0.000000625 -0.000001085 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007580 RMS 0.000002562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000002936 RMS 0.000001903 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 0.51479 R2 -0.00185 0.51479 R3 -0.00185 -0.00185 0.51480 A1 0.00803 0.00803 -0.00883 0.06234 A2 0.01951 -0.00355 0.02219 -0.04860 0.14802 A3 -0.00355 0.01951 0.02219 -0.04860 -0.02493 D1 -0.01738 -0.01738 -0.01206 -0.02360 -0.00542 A3 D1 A3 0.14802 D1 -0.00542 0.03292 ITU= 0 Eigenvalues --- 0.04748 0.16545 0.17141 0.51480 0.51818 Eigenvalues --- 0.51835 Angle between quadratic step and forces= 30.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001899 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89135 0.00000 0.00000 0.00001 0.00001 1.89136 R2 1.89135 0.00000 0.00000 0.00001 0.00001 1.89136 R3 1.89135 0.00000 0.00000 0.00001 0.00001 1.89136 A1 1.87760 0.00000 0.00000 -0.00003 -0.00003 1.87757 A2 1.87760 0.00000 0.00000 -0.00003 -0.00003 1.87757 A3 1.87760 0.00000 0.00000 -0.00003 -0.00003 1.87757 D1 -2.01827 0.00000 0.00000 0.00007 0.00007 -2.01820 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000039 0.000060 YES RMS Displacement 0.000019 0.000040 YES Predicted change in Energy=-1.838358D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0009 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0009 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0009 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5785 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.5783 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.5783 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -115.6382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-269|Freq|RHF|6-31G(d,p)|H3N1|ALF10|22-Feb-2013|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/6-31G(d,p) Freq||NH3 fre q||0,1|N,-0.4161585583,-0.3442635225,0.0000023583|H,-0.0525444472,-1.2 767375455,-0.0000015013|H,-0.0525272968,0.1219704086,0.8075426168|H,-0 .0525396977,0.1219686594,-0.8075434738||Version=EM64W-G09RevC.01|HF=-5 6.1955447|RMSD=2.273e-010|RMSF=2.562e-006|ZeroPoint=0.0367969|Thermal= 0.0396532|Dipole=0.7232436,-0.0000054,-0.0000061|DipoleDeriv=-0.709905 7,0.0000025,0.0000029,0.0000027,-0.373877,0.0000002,0.0000025,0.000000 2,-0.3738772,0.2366373,0.1764291,-0.0000007,0.0824491,0.0708162,-0.000 0005,-0.0000005,-0.0000017,0.1784335,0.2366325,-0.0882161,-0.1527947,- 0.0412262,0.1515305,-0.0465976,-0.0714055,-0.0465974,0.0977239,0.23663 59,-0.0882155,0.1527925,-0.0412255,0.1515303,0.0465979,0.0714035,0.046 5989,0.0977199|Polar=5.5040267,0.0000293,9.1931924,0.0000278,0.0000101 ,9.1931809|PolarDeriv=-4.8359652,-0.0000311,-4.6924988,-0.0000297,-0.0 000352,-4.6925472,-0.0000265,-4.0752178,3.6366259,-0.0000292,0.0000321 ,-3.6364926,-0.0000245,-0.0000292,0.0000351,-4.0752732,-3.6364985,0.00 01062,1.611948,-2.4551528,2.509542,-0.0000022,0.000012,0.6187855,-0.28 96081,1.7975952,-7.6176137,0.0000015,-0.0000209,-0.081162,0.0000011,0. 0000102,-0.0000242,0.9191862,-1.3438591,-0.0000235,1.6120437,1.2276031 ,1.0914889,2.1262665,0.8187429,2.0368899,0.1448235,1.1388286,1.9905012 ,0.3803895,2.2135698,1.8588227,0.2508389,0.3803904,1.1200491,1.5780671 ,2.4901725,5.5471805,1.6119736,1.2275808,1.0914679,-2.1262346,-0.81871 97,2.0368718,0.1448111,1.138794,1.9904866,-0.3803618,-2.213581,1.85883 2,-0.2508155,-0.3803714,-1.1200601,1.57802,2.4901851,-5.5472631|HyperP olar=4.0139914,0.0002123,15.3249491,-22.1246722,0.000198,0.0001923,-0. 0001055,15.3252697,22.1241893,-0.0003584|PG=C01 [X(H3N1)]|NImag=0||0.2 4706222,0.00000453,0.74673973,0.00000275,-0.00000042,0.74674018,-0.082 35147,0.19412966,0.00000011,0.07791731,0.13242493,-0.42429355,-0.00000 135,-0.15444328,0.46077415,0.00000014,-0.00000189,-0.07353507,-0.00000 018,0.00000143,0.06926468,-0.08235747,-0.09706804,-0.16812662,0.002217 15,0.01100917,0.01655625,0.07792299,-0.06621569,-0.16122318,-0.1518802 1,-0.01984351,-0.01824019,-0.03875728,0.07722527,0.16714055,-0.1146887 5,-0.15188032,-0.33659941,-0.00125603,0.00346590,0.00213510,0.13375783 ,0.16952606,0.36289257,-0.08235328,-0.09706615,0.16812376,0.00221701,0 .01100918,-0.01655622,0.00221733,0.00883392,-0.01781305,0.07791894,-0. 06621378,-0.16122299,0.15188198,-0.01984287,-0.01824040,0.03875774,0.0 0883359,0.01232283,-0.02111163,0.07722305,0.16714057,0.11468585,0.1518 8264,-0.33660570,0.00125610,-0.00346598,0.00213529,0.01781254,0.021111 43,-0.02842826,-0.13375448,-0.16952809,0.36289867||0.00000758,0.000000 20,-0.00000036,-0.00000247,0.00000038,-0.00000027,-0.00000247,0.000000 05,-0.00000046,-0.00000263,-0.00000063,0.00000109|||@ HE THAT RISETH LATE MUST TROT ALL DAY. -- BENJAMIN FRANKLIN Job cpu time: 0 days 0 hours 0 minutes 3.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 22 12:00:41 2013.