Entering Link 1 = C:\G09W\l1.exe PID= 7000. 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 15-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\sl2010\Desktop\3rdyearlab\NH3_freq_2_SL2010.chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity integral=gr id=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=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=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/7=10,14=-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=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/7=10,14=-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 -0.44592 0.05376 -0.00001 H -0.04849 -0.88342 0.00003 H -0.04847 0.52232 0.81163 H -0.04852 0.52237 -0.81166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 estimate D2E/DX2 ! ! R2 R(1,3) 1.018 estimate D2E/DX2 ! ! R3 R(1,4) 1.018 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7414 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7486 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7479 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -111.8632 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.445919 0.053763 -0.000005 2 1 0 -0.048489 -0.883416 0.000033 3 1 0 -0.048471 0.522320 0.811633 4 1 0 -0.048519 0.522374 -0.811660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017966 0.000000 3 H 1.017972 1.623203 0.000000 4 H 1.017992 1.623296 1.623293 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): 293.7477594 293.7136353 190.3065162 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 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 11.8944679601 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= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. 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=1078328. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.5577687216 A.U. after 9 cycles Convg = 0.9054D-08 -V/T = 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45031 -0.45029 -0.25317 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67850 0.67853 Alpha virt. eigenvalues -- 0.71437 0.87555 0.87556 0.88552 1.13371 Alpha virt. eigenvalues -- 1.41877 1.41880 1.83052 2.09376 2.24216 Alpha virt. eigenvalues -- 2.24223 2.34640 2.34643 2.79253 2.95067 Alpha virt. eigenvalues -- 2.95072 3.19853 3.42892 3.42897 3.90462 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703110 0.337976 0.337975 0.337975 2 H 0.337976 0.487750 -0.032373 -0.032365 3 H 0.337975 -0.032373 0.487754 -0.032366 4 H 0.337975 -0.032365 -0.032366 0.487743 Mulliken atomic charges: 1 1 N -0.717036 2 H 0.239012 3 H 0.239010 4 H 0.239014 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): = 31.0488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8464 Y= 0.0000 Z= 0.0000 Tot= 1.8464 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9290 YY= -6.1591 ZZ= -6.1590 XY= 0.0992 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5133 YY= 1.2565 ZZ= 1.2567 XY= 0.0992 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7539 YYY= -1.7623 ZZZ= 0.0000 XYY= 2.8669 XXY= -0.5338 XXZ= 0.0000 XZZ= 2.8616 YZZ= 0.4378 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.6652 YYYY= -9.9883 ZZZZ= -9.7162 XXXY= 0.5782 XXXZ= -0.0001 YYYX= 0.4015 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.5146 XXZZ= -4.4859 YYZZ= -3.1739 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.2142 N-N= 1.189446796006D+01 E-N=-1.556684611586D+02 KE= 5.604581850838D+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 0.000002218 0.000008021 -0.000004081 2 1 0.000001501 -0.000001828 -0.000009136 3 1 -0.000000860 0.000005994 -0.000006309 4 1 -0.000002858 -0.000012187 0.000019527 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019527 RMS 0.000008111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000022298 RMS 0.000010926 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 0.44664 R2 0.00000 0.44663 R3 0.00000 0.00000 0.44660 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 0.00790 ITU= 0 Eigenvalues --- 0.06638 0.16000 0.16000 0.44660 0.44663 Eigenvalues --- 0.44664 RFO step: Lambda= 0.00000000D+00 EMin= 6.63755544D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00005418 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 1.92368 0.00000 0.00000 0.00001 0.00001 1.92368 R2 1.92369 0.00000 0.00000 -0.00001 -0.00001 1.92368 R3 1.92373 -0.00002 0.00000 -0.00005 -0.00005 1.92368 A1 1.84554 0.00001 0.00000 0.00006 0.00006 1.84559 A2 1.84566 -0.00001 0.00000 -0.00007 -0.00007 1.84559 A3 1.84565 -0.00001 0.00000 -0.00006 -0.00006 1.84559 D1 -1.95238 0.00000 0.00000 -0.00001 -0.00001 -1.95239 Item Value Threshold Converged? Maximum Force 0.000022 0.000015 NO RMS Force 0.000011 0.000010 NO Maximum Displacement 0.000082 0.000060 NO RMS Displacement 0.000054 0.000040 NO Predicted change in Energy=-1.592299D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.445933 0.053759 0.000008 2 1 0 -0.048486 -0.883416 -0.000005 3 1 0 -0.048469 0.522351 0.811614 4 1 0 -0.048511 0.522347 -0.811617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017969 0.000000 3 H 1.017969 1.623239 0.000000 4 H 1.017965 1.623232 1.623231 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): 293.7343088 293.7316493 190.3136029 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 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 11.8945820277 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=1078328. SCF Done: E(RB3LYP) = -56.5577687231 A.U. after 5 cycles Convg = 0.2020D-08 -V/T = 2.0091 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 -0.000001682 -0.000000801 0.000001979 2 1 0.000000307 -0.000000594 0.000000488 3 1 0.000000203 -0.000000296 0.000000669 4 1 0.000001172 0.000001691 -0.000003136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000001376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000003732 RMS 0.000001497 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= -1.44D-09 DEPred=-1.59D-09 R= 9.06D-01 Trust test= 9.06D-01 RLast= 1.24D-04 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44575 R2 0.00045 0.44722 R3 0.00397 0.00475 0.48489 A1 -0.00238 -0.00061 -0.00438 0.15764 A2 0.00270 0.00138 0.01072 0.00112 0.16107 A3 0.00212 0.00147 0.01162 0.00003 0.00214 D1 -0.00027 0.00055 0.00466 -0.00164 0.00222 A3 D1 A3 0.16288 D1 0.00194 0.00804 ITU= 0 0 Eigenvalues --- 0.06643 0.15920 0.16183 0.44537 0.44663 Eigenvalues --- 0.48672 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.91375 0.08625 Iteration 1 RMS(Cart)= 0.00000399 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 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 R2 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 R3 1.92368 0.00000 0.00000 0.00000 0.00001 1.92368 A1 1.84559 0.00000 -0.00001 0.00000 0.00000 1.84559 A2 1.84559 0.00000 0.00001 0.00000 0.00000 1.84559 A3 1.84559 0.00000 0.00001 0.00000 0.00000 1.84559 D1 -1.95239 0.00000 0.00000 0.00000 0.00000 -1.95239 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000008 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-1.769971D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7447 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7444 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7443 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8637 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.445933 0.053759 0.000008 2 1 0 -0.048486 -0.883416 -0.000005 3 1 0 -0.048469 0.522351 0.811614 4 1 0 -0.048511 0.522347 -0.811617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017969 0.000000 3 H 1.017969 1.623239 0.000000 4 H 1.017965 1.623232 1.623231 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): 293.7343088 293.7316493 190.3136029 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13372 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24223 2.34640 2.34640 2.79258 2.95070 Alpha virt. eigenvalues -- 2.95070 3.19854 3.42897 3.42897 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703103 0.337976 0.337976 0.337976 2 H 0.337976 0.487752 -0.032369 -0.032369 3 H 0.337976 -0.032369 0.487752 -0.032369 4 H 0.337976 -0.032369 -0.032369 0.487752 Mulliken atomic charges: 1 1 N -0.717031 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 31.0489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8465 Y= 0.0000 Z= 0.0000 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9290 YY= -6.1591 ZZ= -6.1591 XY= 0.0993 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5132 YY= 1.2566 ZZ= 1.2566 XY= 0.0993 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7542 YYY= -1.7622 ZZZ= -0.0002 XYY= 2.8670 XXY= -0.5338 XXZ= -0.0001 XZZ= 2.8617 YZZ= 0.4377 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.6656 YYYY= -9.9882 ZZZZ= -9.7161 XXXY= 0.5781 XXXZ= 0.0001 YYYX= 0.4015 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -4.5147 XXZZ= -4.4860 YYZZ= -3.1738 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.2142 N-N= 1.189458202770D+01 E-N=-1.556687108731D+02 KE= 5.604587113846D+01 1|1|UNPC-CHWS-LAP65|FOpt|RB3LYP|6-31G(d,p)|H3N1|SL2010|15-Nov-2012|0|| # opt=tight freq b3lyp/6-31g(d,p) nosymm geom=connectivity integral=gr id=ultrafine||NH3 freq||0,1|N,-0.4459326872,0.0537591084,0.0000078461| H,-0.0484855387,-0.8834155491,-0.0000045797|H,-0.0484690332,0.52235055 7,0.8116144126|H,-0.0485107409,0.5223468837,-0.8116166791||Version=EM6 4W-G09RevC.01|HF=-56.5577687|RMSD=2.020e-009|RMSF=1.376e-006|Dipole=0. 726458,0.000003,-0.0000194|Quadrupole=-1.8685196,0.9342662,0.9342535,0 .0737948,0.0000662,0.0000057|PG=C01 [X(H3N1)]||@ WE'RE IN THE POSITION OF A VISITOR FROM ANOTHER DIMENSION WHO COMES TO EARTH AND SEES A CHESS MATCH. ASSUMING HE KNOWS IT'S A GAME, HE'S GOT TWO PROBLEMS: FIRST, FIGURE OUT THE RULES, AND SECOND, FIGURE OUT HOW TO WIN. NINETY PERCENT OF SCIENCE (INCLUDING VIRTUALLY ALL OF CHEMISRY) IS IN THAT SECOND CATEGORY. THEY'RE TRYING TO APPLY THE LAWS THAT ARE ALREADY KNOWN. -- SHELDON GLASHOW, 1979 Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 15 17:32:57 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,15=1,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=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\sl2010\Desktop\3rdyearlab\NH3_freq_2_SL2010.chk -------- NH3 freq -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.4459326872,0.0537591084,0.0000078461 H,0,-0.0484855387,-0.8834155491,-0.0000045797 H,0,-0.0484690332,0.522350557,0.8116144126 H,0,-0.0485107409,0.5223468837,-0.8116166791 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.018 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7447 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7444 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7443 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.8637 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.445933 0.053759 0.000008 2 1 0 -0.048486 -0.883416 -0.000005 3 1 0 -0.048469 0.522351 0.811614 4 1 0 -0.048511 0.522347 -0.811617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017969 0.000000 3 H 1.017969 1.623239 0.000000 4 H 1.017965 1.623232 1.623231 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): 293.7343088 293.7316493 190.3136029 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 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 11.8945820277 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\sl2010\Desktop\3rdyearlab\NH3_freq_2_SL2010.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=1078328. SCF Done: E(RB3LYP) = -56.5577687231 A.U. after 1 cycles Convg = 0.3557D-09 -V/T = 2.0091 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=930036. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=5. 12 vectors produced by pass 0 Test12= 8.33D-16 6.67D-09 XBig12= 4.73D+00 1.27D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.33D-16 6.67D-09 XBig12= 3.33D-01 2.77D-01. 12 vectors produced by pass 2 Test12= 8.33D-16 6.67D-09 XBig12= 2.61D-03 1.93D-02. 12 vectors produced by pass 3 Test12= 8.33D-16 6.67D-09 XBig12= 1.35D-06 4.92D-04. 11 vectors produced by pass 4 Test12= 8.33D-16 6.67D-09 XBig12= 3.58D-10 1.05D-05. 4 vectors produced by pass 5 Test12= 8.33D-16 6.67D-09 XBig12= 9.35D-14 1.21D-07. Inverted reduced A of dimension 63 with in-core refinement. Isotropic polarizability for W= 0.000000 8.57 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30568 -0.84466 -0.45030 -0.45030 -0.25318 Alpha virt. eigenvalues -- 0.07985 0.16923 0.16923 0.67851 0.67851 Alpha virt. eigenvalues -- 0.71437 0.87556 0.87556 0.88554 1.13372 Alpha virt. eigenvalues -- 1.41878 1.41878 1.83051 2.09378 2.24222 Alpha virt. eigenvalues -- 2.24223 2.34640 2.34640 2.79258 2.95070 Alpha virt. eigenvalues -- 2.95070 3.19854 3.42897 3.42897 3.90461 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703103 0.337976 0.337976 0.337976 2 H 0.337976 0.487752 -0.032369 -0.032369 3 H 0.337976 -0.032369 0.487752 -0.032369 4 H 0.337976 -0.032369 -0.032369 0.487752 Mulliken atomic charges: 1 1 N -0.717031 2 H 0.239010 3 H 0.239010 4 H 0.239010 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 N -0.391083 2 H 0.130361 3 H 0.130361 4 H 0.130361 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): = 31.0489 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8465 Y= 0.0000 Z= 0.0000 Tot= 1.8465 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9290 YY= -6.1591 ZZ= -6.1591 XY= 0.0993 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5132 YY= 1.2566 ZZ= 1.2566 XY= 0.0993 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.7542 YYY= -1.7622 ZZZ= -0.0002 XYY= 2.8670 XXY= -0.5338 XXZ= -0.0001 XZZ= 2.8617 YZZ= 0.4377 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.6656 YYYY= -9.9882 ZZZZ= -9.7161 XXXY= 0.5781 XXXZ= 0.0001 YYYX= 0.4015 YYYZ= 0.0000 ZZZX= 0.0001 ZZZY= 0.0000 XXYY= -4.5147 XXZZ= -4.4860 YYZZ= -3.1738 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.2142 N-N= 1.189458202770D+01 E-N=-1.556687108627D+02 KE= 5.604587113443D+01 Exact polarizability: 6.068 0.000 9.826 0.000 0.000 9.826 Approx polarizability: 7.117 0.000 11.922 0.000 0.000 11.922 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 --- -9.3372 -8.1982 -6.2791 -0.0008 -0.0008 -0.0003 Low frequencies --- 1089.3347 1693.9209 1693.9246 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 -- 1089.3347 1693.9209 1693.9246 Red. masses -- 1.1800 1.0644 1.0644 Frc consts -- 0.8250 1.7995 1.7995 IR Inten -- 145.4316 13.5574 13.5576 Atom AN X Y Z X Y Z X Y Z 1 7 0.12 0.00 0.00 0.00 0.07 0.01 0.00 0.01 -0.07 2 1 -0.53 -0.21 0.00 0.26 0.15 -0.10 0.03 0.02 0.75 3 1 -0.53 0.11 0.18 -0.16 -0.48 0.38 0.21 -0.46 0.13 4 1 -0.53 0.11 -0.18 -0.10 -0.58 -0.40 -0.24 0.32 0.03 4 5 6 A A A Frequencies -- 3461.3906 3589.9247 3589.9635 Red. masses -- 1.0272 1.0883 1.0883 Frc consts -- 7.2514 8.2640 8.2641 IR Inten -- 1.0592 0.2697 0.2698 Atom AN X Y Z X Y Z X Y Z 1 7 0.04 0.00 0.00 0.00 0.07 0.02 0.00 -0.02 0.07 2 1 -0.18 0.55 0.00 0.29 -0.71 0.01 -0.10 0.24 0.02 3 1 -0.18 -0.27 -0.47 -0.23 -0.27 -0.49 -0.21 -0.27 -0.43 4 1 -0.18 -0.27 0.47 -0.06 -0.06 0.14 0.30 0.37 -0.64 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.14413 6.14418 9.48299 X 0.00001 0.00002 1.00000 Y 0.89305 -0.44995 0.00000 Z 0.44995 0.89305 -0.00003 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.09701 14.09688 9.13360 Rotational constants (GHZ): 293.73431 293.73165 190.31360 Zero-point vibrational energy 90428.5 (Joules/Mol) 21.61292 (Kcal/Mol) Vibrational temperatures: 1567.31 2437.17 2437.18 4980.16 5165.09 (Kelvin) 5165.15 Zero-point correction= 0.034442 (Hartree/Particle) Thermal correction to Energy= 0.037305 Thermal correction to Enthalpy= 0.038249 Thermal correction to Gibbs Free Energy= 0.015366 Sum of electronic and zero-point Energies= -56.523326 Sum of electronic and thermal Energies= -56.520463 Sum of electronic and thermal Enthalpies= -56.519519 Sum of electronic and thermal Free Energies= -56.542403 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.409 6.326 48.162 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 13.646 Vibrational 21.632 0.364 0.075 Q Log10(Q) Ln(Q) Total Bot 0.855220D-07 -7.067922 -16.274492 Total V=0 0.594896D+09 8.774441 20.203896 Vib (Bot) 0.144594D-15 -15.839849 -36.472599 Vib (V=0) 0.100581D+01 0.002514 0.005790 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.214181D+03 2.330781 5.366822 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000001683 -0.000000802 0.000001981 2 1 0.000000307 -0.000000593 0.000000488 3 1 0.000000203 -0.000000297 0.000000667 4 1 0.000001173 0.000001692 -0.000003136 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003136 RMS 0.000001376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003734 RMS 0.000001498 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 0.44952 R2 -0.00256 0.44953 R3 -0.00256 -0.00256 0.44954 A1 0.00870 0.00871 -0.00722 0.05336 A2 0.02140 -0.00142 0.02398 -0.04151 0.14022 A3 -0.00143 0.02140 0.02397 -0.04151 -0.02110 D1 -0.01807 -0.01808 -0.01191 -0.02513 -0.00319 A3 D1 A3 0.14022 D1 -0.00319 0.03079 ITU= 0 Eigenvalues --- 0.04540 0.15059 0.15953 0.44971 0.45387 Eigenvalues --- 0.45407 Angle between quadratic step and forces= 32.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000396 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 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 R2 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 R3 1.92368 0.00000 0.00000 0.00001 0.00001 1.92368 A1 1.84559 0.00000 0.00000 -0.00001 -0.00001 1.84559 A2 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 A3 1.84559 0.00000 0.00000 0.00000 0.00000 1.84559 D1 -1.95239 0.00000 0.00000 0.00000 0.00000 -1.95238 Item Value Threshold Converged? Maximum Force 0.000004 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000007 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-1.900110D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0 ! ! A1 A(2,1,3) 105.7447 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7444 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7443 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8637 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-LAP65|Freq|RB3LYP|6-31G(d,p)|H3N1|SL2010|15-Nov-2012|0|| #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ||NH3 freq||0,1|N,-0.4459326872,0.0537591084,0.0000078461|H,-0.0484855 387,-0.8834155491,-0.0000045797|H,-0.0484690332,0.522350557,0.81161441 26|H,-0.0485107409,0.5223468837,-0.8116166791||Version=EM64W-G09RevC.0 1|HF=-56.5577687|RMSD=3.557e-010|RMSF=1.376e-006|ZeroPoint=0.0344424|T hermal=0.0373053|Dipole=0.726458,0.000003,-0.0000193|DipoleDeriv=-0.55 54796,0.0000002,0.0000076,0.0000002,-0.3088841,0.0000012,0.0000058,0.0 000012,-0.3088843,0.1851592,0.1861341,-0.0000011,0.0937749,0.044594,-0 .0000022,-0.0000005,-0.0000059,0.1613307,0.1851539,-0.0930683,-0.16120 02,-0.0468888,0.1321452,-0.0505495,-0.0812142,-0.0505469,0.0737831,0.1 851666,-0.0930659,0.1611937,-0.0468863,0.132145,0.0505504,0.0812088,0. 0505515,0.0737704|Polar=6.067546,-0.0000076,9.826215,0.0001015,0.00003 29,9.8261749|PG=C01 [X(H3N1)]|NImag=0||0.22811913,0.00000031,0.6316104 0,0.00000603,-0.00000328,0.63160857,-0.07603934,0.17857249,0.00000052, 0.07583071,0.11895123,-0.36067904,-0.00000359,-0.14162628,0.39660528,0 .00000059,-0.00000528,-0.06038355,-0.00000063,0.00000401,0.05982470,-0 .07604608,-0.08928856,-0.15465038,0.00010455,0.01133752,0.01478549,0.0 7583724,-0.05947801,-0.13546537,-0.13003697,-0.01847400,-0.01796287,-0 .03437913,0.07081599,0.14402714,-0.10301689,-0.13003592,-0.28560272,-0 .00242594,0.00278184,0.00027913,0.12265460,0.14583534,0.31240850,-0.07 603370,-0.08928424,0.15464383,0.00010408,0.01133754,-0.01478545,0.0001 0429,0.00713601,-0.01721178,0.07582533,-0.05947353,-0.13546599,0.13004 384,-0.01847221,-0.01796337,0.03438040,0.00713505,0.00940109,-0.018581 27,0.07081069,0.14402827,0.10301026,0.13004447,-0.28562230,0.00242605, -0.00278226,0.00027972,0.01721029,0.01858076,-0.02708490,-0.12264660,- 0.14584297,0.31242748||0.00000168,0.00000080,-0.00000198,-0.00000031,0 .00000059,-0.00000049,-0.00000020,0.00000030,-0.00000067,-0.00000117,- 0.00000169,0.00000314|||@ GARBAGE IN, GARBAGE OUT Job cpu time: 0 days 0 hours 0 minutes 28.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 15 17:33:25 2012.