Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 14476. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 21-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_nh3_321g_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt freq b3lyp/3-21g geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- NH3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -1.20743 0.01548 0. H -0.87411 -0.92733 0. H -0.87409 0.48688 0.8165 H -0.87409 0.48688 -0.8165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0 estimate D2E/DX2 ! ! R2 R(1,3) 1.0 estimate D2E/DX2 ! ! R3 R(1,4) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4713 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.207430 0.015480 0.000000 2 1 0 -0.874108 -0.927333 0.000000 3 1 0 -0.874091 0.486880 0.816497 4 1 0 -0.874091 0.486880 -0.816497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000000 0.000000 3 H 1.000000 1.632993 0.000000 4 H 1.000000 1.632993 1.632993 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.100000 2 1 0 0.000000 0.942809 -0.233333 3 1 0 -0.816497 -0.471405 -0.233333 4 1 0 0.816497 -0.471405 -0.233333 --------------------------------------------------------------------- Rotational constants (GHZ): 311.9520302 311.9520302 188.0456775 Standard basis: 3-21G (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 11 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0848827368 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 8.72D-02 NBF= 11 4 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 11 4 ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=889428. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.2277535809 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0065 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.19520 -0.84039 -0.45265 -0.45265 -0.21127 Alpha virt. eigenvalues -- 0.11887 0.21115 0.21115 0.92240 0.92240 Alpha virt. eigenvalues -- 1.03748 1.11487 1.26081 1.26081 2.27991 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.782559 0.330718 0.330718 0.330718 2 H 0.330718 0.489982 -0.039469 -0.039469 3 H 0.330718 -0.039469 0.489982 -0.039469 4 H 0.330718 -0.039469 -0.039469 0.489982 Mulliken charges: 1 1 N -0.774712 2 H 0.258237 3 H 0.258237 4 H 0.258237 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 25.4407 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9223 Tot= 1.9223 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8852 YY= -5.8852 ZZ= -8.5188 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8779 YY= 0.8779 ZZ= -1.7557 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7262 ZZZ= -1.4067 XYY= 0.0000 XXY= -0.7262 XXZ= -0.7249 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7249 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.7457 YYYY= -8.7457 ZZZZ= -7.8813 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2425 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9152 XXZZ= -2.8520 YYZZ= -2.8520 XXYZ= 0.2425 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.208488273676D+01 E-N=-1.555070357962D+02 KE= 5.586724208279D+01 Symmetry A' KE= 5.327243776660D+01 Symmetry A" KE= 2.594804316193D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.012274868 0.000000148 0.000000000 2 1 0.004091378 -0.020303355 -0.000000003 3 1 0.004091745 0.010151601 0.017583180 4 1 0.004091745 0.010151606 -0.017583177 ------------------------------------------------------------------- Cartesian Forces: Max 0.020303355 RMS 0.010945201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020506015 RMS 0.013608747 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=-3.10732299D-03 EMin= 5.63503295D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04027650 RMS(Int)= 0.00112604 Iteration 2 RMS(Cart)= 0.00051606 RMS(Int)= 0.00087085 Iteration 3 RMS(Cart)= 0.00000112 RMS(Int)= 0.00087085 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087085 ClnCor: largest displacement from symmetrization is 2.06D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.88973 0.02051 0.00000 0.04272 0.04212 1.93185 R2 1.88973 0.02051 0.00000 0.04272 0.04212 1.93185 R3 1.88973 0.02051 0.00000 0.04272 0.04212 1.93185 A1 1.91063 0.00042 0.00000 0.02671 0.02778 1.93842 A2 1.91063 0.00296 0.00000 0.03021 0.02778 1.93842 A3 1.91063 0.00296 0.00000 0.03021 0.02778 1.93842 D1 -2.09440 -0.00414 0.00000 -0.06971 -0.07203 -2.16642 Item Value Threshold Converged? Maximum Force 0.020506 0.000450 NO RMS Force 0.013609 0.000300 NO Maximum Displacement 0.057431 0.001800 NO RMS Displacement 0.039648 0.001200 NO Predicted change in Energy=-1.584991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.192114 0.015480 0.000000 2 1 0 -0.879137 -0.957724 0.000000 3 1 0 -0.879120 0.502076 0.842816 4 1 0 -0.879120 0.502076 -0.842816 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.022291 0.000000 3 H 1.022291 1.685632 0.000000 4 H 1.022291 1.685632 1.685632 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.093896 2 1 0 0.000000 0.973200 -0.219092 3 1 0 -0.842816 -0.486600 -0.219092 4 1 0 0.842816 -0.486600 -0.219092 --------------------------------------------------------------------- Rotational constants (GHZ): 301.6496617 301.6496617 176.4845093 Standard basis: 3-21G (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 11 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8122062313 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 9.26D-02 NBF= 11 4 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 11 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_nh3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.83D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=889428. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -56.2291108028 A.U. after 8 cycles NFock= 8 Conv=0.84D-08 -V/T= 2.0086 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000128176 0.000000002 0.000000000 2 1 0.000042744 0.001533226 0.000000000 3 1 0.000042716 -0.000766613 -0.001327813 4 1 0.000042716 -0.000766614 0.001327813 ------------------------------------------------------------------- Cartesian Forces: Max 0.001533226 RMS 0.000767803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001446518 RMS 0.001025262 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= -1.36D-03 DEPred=-1.58D-03 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3977D-01 Trust test= 8.56D-01 RLast= 1.13D-01 DXMaxT set to 3.40D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.48524 R2 0.00835 0.48524 R3 0.00835 0.00835 0.48524 A1 -0.02703 -0.02703 -0.02703 0.15340 A2 -0.00742 -0.00742 -0.00742 -0.00618 0.15690 A3 -0.00742 -0.00742 -0.00742 -0.00618 -0.00310 D1 -0.02737 -0.02737 -0.02737 0.00041 -0.00398 A3 D1 A3 0.15690 D1 -0.00398 0.01736 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05378 0.16000 0.16156 0.47688 0.47688 Eigenvalues --- 0.50315 RFO step: Lambda=-6.64169752D-06 EMin= 5.37832099D-02 Quartic linear search produced a step of -0.08607. Iteration 1 RMS(Cart)= 0.00503971 RMS(Int)= 0.00004436 Iteration 2 RMS(Cart)= 0.00002128 RMS(Int)= 0.00003817 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003817 ClnCor: largest displacement from symmetrization is 6.92D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93185 -0.00145 -0.00363 0.00096 -0.00269 1.92916 R2 1.93185 -0.00145 -0.00363 0.00096 -0.00269 1.92916 R3 1.93185 -0.00145 -0.00363 0.00096 -0.00269 1.92916 A1 1.93842 -0.00005 -0.00239 -0.00321 -0.00545 1.93297 A2 1.93842 -0.00049 -0.00239 -0.00304 -0.00545 1.93297 A3 1.93842 -0.00049 -0.00239 -0.00304 -0.00545 1.93297 D1 -2.16642 0.00077 0.00620 0.00857 0.01478 -2.15164 Item Value Threshold Converged? Maximum Force 0.001447 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.007322 0.001800 NO RMS Displacement 0.005064 0.001200 NO Predicted change in Energy=-1.287184D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.195989 0.015480 0.000000 2 1 0 -0.877843 -0.954550 0.000000 3 1 0 -0.877826 0.500489 0.840067 4 1 0 -0.877826 0.500489 -0.840067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.020869 0.000000 3 H 1.020869 1.680134 0.000000 4 H 1.020869 1.680134 1.680134 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.095447 2 1 0 0.000000 0.970026 -0.222710 3 1 0 -0.840067 -0.485013 -0.222710 4 1 0 0.840067 -0.485013 -0.222710 --------------------------------------------------------------------- Rotational constants (GHZ): 301.8682736 301.8682736 177.6415004 Standard basis: 3-21G (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 11 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8304349155 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 9.21D-02 NBF= 11 4 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 11 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_nh3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=889428. 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. SCF Done: E(RB3LYP) = -56.2291268708 A.U. after 7 cycles NFock= 7 Conv=0.17D-09 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000614022 0.000000007 0.000000000 2 1 0.000204672 -0.000149547 0.000000000 3 1 0.000204675 0.000074770 0.000129509 4 1 0.000204675 0.000074770 -0.000129509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000614022 RMS 0.000217904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000222456 RMS 0.000176655 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= -1.61D-05 DEPred=-1.29D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 5.7142D-01 5.4436D-02 Trust test= 1.25D+00 RLast= 1.81D-02 DXMaxT set to 3.40D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.51660 R2 0.03972 0.51660 R3 0.03972 0.03972 0.51660 A1 -0.04919 -0.04919 -0.04919 0.14279 A2 -0.02219 -0.02219 -0.02219 -0.02057 0.14039 A3 -0.02219 -0.02219 -0.02219 -0.02057 -0.01961 D1 -0.03786 -0.03786 -0.03786 0.00835 0.00147 A3 D1 A3 0.14039 D1 0.00147 0.02084 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03704 0.15738 0.16000 0.47688 0.47688 Eigenvalues --- 0.59625 RFO step: Lambda=-1.88144611D-06 EMin= 3.70442757D-02 Quartic linear search produced a step of 0.12680. Iteration 1 RMS(Cart)= 0.00165809 RMS(Int)= 0.00001146 Iteration 2 RMS(Cart)= 0.00000439 RMS(Int)= 0.00001049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001049 ClnCor: largest displacement from symmetrization is 7.98D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92916 0.00021 -0.00034 0.00072 0.00040 1.92957 R2 1.92916 0.00021 -0.00034 0.00072 0.00040 1.92957 R3 1.92916 0.00021 -0.00034 0.00072 0.00040 1.92957 A1 1.93297 -0.00002 -0.00069 -0.00149 -0.00230 1.93067 A2 1.93297 -0.00014 -0.00069 -0.00166 -0.00230 1.93067 A3 1.93297 -0.00014 -0.00069 -0.00166 -0.00230 1.93067 D1 -2.15164 0.00022 0.00187 0.00425 0.00615 -2.14548 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000177 0.000300 YES Maximum Displacement 0.003423 0.001800 NO RMS Displacement 0.001650 0.001200 NO Predicted change in Energy=-1.157448D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.197800 0.015480 0.000000 2 1 0 -0.877242 -0.953980 0.000000 3 1 0 -0.877225 0.500203 0.839573 4 1 0 -0.877225 0.500204 -0.839573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.021082 0.000000 3 H 1.021082 1.679146 0.000000 4 H 1.021082 1.679146 1.679146 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.096171 2 1 0 0.000000 0.969455 -0.224399 3 1 0 -0.839573 -0.484728 -0.224399 4 1 0 0.839573 -0.484728 -0.224399 --------------------------------------------------------------------- Rotational constants (GHZ): 301.4793589 301.4793589 177.8505045 Standard basis: 3-21G (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 11 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8287193230 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 9.21D-02 NBF= 11 4 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 11 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_nh3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=889428. 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. SCF Done: E(RB3LYP) = -56.2291285979 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000399477 0.000000005 0.000000000 2 1 0.000133156 -0.000212531 0.000000000 3 1 0.000133160 0.000106263 0.000184056 4 1 0.000133160 0.000106263 -0.000184056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000399477 RMS 0.000170363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243589 RMS 0.000166021 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.73D-06 DEPred=-1.16D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-03 DXNew= 5.7142D-01 2.2101D-02 Trust test= 1.49D+00 RLast= 7.37D-03 DXMaxT set to 3.40D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49749 R2 0.02061 0.49749 R3 0.02061 0.02061 0.49749 A1 -0.02597 -0.02597 -0.02597 0.11770 A2 0.00473 0.00473 0.00473 -0.04588 0.11993 A3 0.00473 0.00473 0.00473 -0.04588 -0.04007 D1 -0.04756 -0.04756 -0.04756 0.01333 -0.00210 A3 D1 A3 0.11993 D1 -0.00210 0.03436 ITU= 1 1 1 0 Eigenvalues --- 0.02117 0.15477 0.16000 0.47688 0.47688 Eigenvalues --- 0.54773 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.06076692D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.95125 -0.95125 Iteration 1 RMS(Cart)= 0.00159497 RMS(Int)= 0.00001277 Iteration 2 RMS(Cart)= 0.00000466 RMS(Int)= 0.00001175 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001175 ClnCor: largest displacement from symmetrization is 1.24D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92957 0.00024 0.00038 0.00054 0.00093 1.93049 R2 1.92957 0.00024 0.00038 0.00054 0.00093 1.93049 R3 1.92957 0.00024 0.00038 0.00054 0.00093 1.93049 A1 1.93067 -0.00001 -0.00219 -0.00009 -0.00232 1.92835 A2 1.93067 -0.00006 -0.00219 -0.00013 -0.00232 1.92835 A3 1.93067 -0.00006 -0.00219 -0.00013 -0.00232 1.92835 D1 -2.14548 0.00009 0.00585 0.00029 0.00614 -2.13935 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000166 0.000300 YES Maximum Displacement 0.003548 0.001800 NO RMS Displacement 0.001596 0.001200 NO Predicted change in Energy=-7.551871D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.199677 0.015480 0.000000 2 1 0 -0.876617 -0.953667 0.000000 3 1 0 -0.876600 0.500047 0.839302 4 1 0 -0.876600 0.500047 -0.839302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.021574 0.000000 3 H 1.021574 1.678604 0.000000 4 H 1.021574 1.678604 1.678604 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.096922 2 1 0 0.000000 0.969142 -0.226150 3 1 0 -0.839302 -0.484571 -0.226150 4 1 0 0.839302 -0.484571 -0.226150 --------------------------------------------------------------------- Rotational constants (GHZ): 300.9249823 300.9249823 177.9653958 Standard basis: 3-21G (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 11 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8237879004 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 9.21D-02 NBF= 11 4 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 11 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_nh3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=889428. 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. SCF Done: E(RB3LYP) = -56.2291293884 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000034307 0.000000000 0.000000000 2 1 0.000011435 -0.000056317 0.000000000 3 1 0.000011436 0.000028158 0.000048772 4 1 0.000011436 0.000028158 -0.000048772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056317 RMS 0.000030392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057043 RMS 0.000037732 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -7.91D-07 DEPred=-7.55D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.51D-03 DXMaxT set to 3.40D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.46194 R2 -0.01494 0.46194 R3 -0.01494 -0.01494 0.46194 A1 -0.00058 -0.00058 -0.00058 0.11384 A2 0.01402 0.01402 0.01402 -0.04584 0.12085 A3 0.01402 0.01402 0.01402 -0.04584 -0.03915 D1 -0.02462 -0.02462 -0.02462 0.00744 -0.00348 A3 D1 A3 0.12085 D1 -0.00348 0.02765 ITU= 0 1 1 1 0 Eigenvalues --- 0.02168 0.15485 0.16000 0.43990 0.47688 Eigenvalues --- 0.47688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.50366092D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25130 -0.52085 0.26955 Iteration 1 RMS(Cart)= 0.00009603 RMS(Int)= 0.00000334 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000334 ClnCor: largest displacement from symmetrization is 5.23D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93049 0.00006 0.00012 0.00000 0.00013 1.93062 R2 1.93049 0.00006 0.00012 0.00000 0.00013 1.93062 R3 1.93049 0.00006 0.00012 0.00000 0.00013 1.93062 A1 1.92835 0.00000 0.00004 0.00000 0.00004 1.92839 A2 1.92835 0.00001 0.00004 0.00000 0.00004 1.92839 A3 1.92835 0.00001 0.00004 0.00000 0.00004 1.92839 D1 -2.13935 -0.00001 -0.00012 0.00000 -0.00011 -2.13946 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000145 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-1.132411D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0216 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0216 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0216 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.4861 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.4861 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.4861 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -122.5757 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.199677 0.015480 0.000000 2 1 0 -0.876617 -0.953667 0.000000 3 1 0 -0.876600 0.500047 0.839302 4 1 0 -0.876600 0.500047 -0.839302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.021574 0.000000 3 H 1.021574 1.678604 0.000000 4 H 1.021574 1.678604 1.678604 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.096922 2 1 0 0.000000 0.969142 -0.226150 3 1 0 -0.839302 -0.484571 -0.226150 4 1 0 0.839302 -0.484571 -0.226150 --------------------------------------------------------------------- Rotational constants (GHZ): 300.9249823 300.9249823 177.9653958 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.19998 -0.82850 -0.44684 -0.44684 -0.20848 Alpha virt. eigenvalues -- 0.11181 0.20437 0.20437 0.92893 0.92893 Alpha virt. eigenvalues -- 0.99970 1.11372 1.25392 1.25392 2.26509 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.790420 0.326949 0.326949 0.326949 2 H 0.326949 0.490292 -0.037165 -0.037165 3 H 0.326949 -0.037165 0.490292 -0.037165 4 H 0.326949 -0.037165 -0.037165 0.490292 Mulliken charges: 1 1 N -0.771267 2 H 0.257089 3 H 0.257089 4 H 0.257089 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 25.9303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8501 Tot= 1.8501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8422 YY= -5.8422 ZZ= -8.6059 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9212 YY= 0.9212 ZZ= -1.8424 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8172 ZZZ= -1.3143 XYY= 0.0000 XXY= -0.8172 XXZ= -0.7163 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7163 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.9877 YYYY= -8.9877 ZZZZ= -7.9257 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2581 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9959 XXZZ= -2.9327 YYZZ= -2.9327 XXYZ= 0.2581 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.182378790041D+01 E-N=-1.549346835773D+02 KE= 5.575593731980D+01 Symmetry A' KE= 5.320802793837D+01 Symmetry A" KE= 2.547909381431D+00 1|1| IMPERIAL COLLEGE-SKCH-135-023|FOpt|RB3LYP|3-21G|H3N1|SG2317|21-Ma y-2019|0||# opt freq b3lyp/3-21g geom=connectivity integral=grid=ultra fine||NH3 optimisation||0,1|N,-1.1996774656,0.0154797162,0.|H,-0.87661 70789,-0.9536666251,-0.0000001261|H,-0.8765995672,0.50004694,0.8393020 443|H,-0.8765995672,0.5000471584,-0.8393019182||Version=EM64W-G09RevD. 01|State=1-A1|HF=-56.2291294|RMSD=7.090e-009|RMSF=3.039e-005|Dipole=0. 7278891,-0.0000088,0.|Quadrupole=-1.3698001,0.6849001,0.6849001,0.0000 248,0.,0.|PG=C03V [C3(N1),3SGV(H1)]||@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 16:19:45 2019. Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=5,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_nh3_321g_opt.chk" ---------------- NH3 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-1.1996774656,0.0154797162,0. H,0,-0.8766170789,-0.9536666251,-0.0000001261 H,0,-0.8765995672,0.50004694,0.8393020443 H,0,-0.8765995672,0.5000471584,-0.8393019182 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0216 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0216 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0216 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 110.4861 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.4861 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 110.4861 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -122.5757 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -1.199677 0.015480 0.000000 2 1 0 -0.876617 -0.953667 0.000000 3 1 0 -0.876600 0.500047 0.839302 4 1 0 -0.876600 0.500047 -0.839302 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.021574 0.000000 3 H 1.021574 1.678604 0.000000 4 H 1.021574 1.678604 1.678604 0.000000 Stoichiometry H3N Framework group C3V[C3(N),3SGV(H)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 0.096922 2 1 0 0.000000 0.969142 -0.226150 3 1 0 -0.839302 -0.484571 -0.226150 4 1 0 0.839302 -0.484571 -0.226150 --------------------------------------------------------------------- Rotational constants (GHZ): 300.9249823 300.9249823 177.9653958 Standard basis: 3-21G (6D, 7F) There are 11 symmetry adapted cartesian basis functions of A' symmetry. There are 4 symmetry adapted cartesian basis functions of A" symmetry. There are 11 symmetry adapted basis functions of A' symmetry. There are 4 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8237879004 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 9.21D-02 NBF= 11 4 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 11 4 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\sg2317\2ndyearlab\sg2317_nh3_321g_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=889428. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -56.2291293884 A.U. after 1 cycles NFock= 1 Conv=0.13D-17 -V/T= 2.0085 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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 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. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 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 symmetry-blocked form, NReq=867437. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 5.56D-16 1.11D-08 XBig12= 3.94D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 5.56D-16 1.11D-08 XBig12= 1.29D-01 1.45D-01. 9 vectors produced by pass 2 Test12= 5.56D-16 1.11D-08 XBig12= 5.26D-04 1.05D-02. 9 vectors produced by pass 3 Test12= 5.56D-16 1.11D-08 XBig12= 8.12D-08 2.38D-04. 6 vectors produced by pass 4 Test12= 5.56D-16 1.11D-08 XBig12= 1.33D-11 1.74D-06. 1 vectors produced by pass 5 Test12= 5.56D-16 1.11D-08 XBig12= 1.24D-15 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 43 with 9 vectors. Isotropic polarizability for W= 0.000000 6.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.19998 -0.82850 -0.44684 -0.44684 -0.20848 Alpha virt. eigenvalues -- 0.11181 0.20437 0.20437 0.92893 0.92893 Alpha virt. eigenvalues -- 0.99970 1.11372 1.25392 1.25392 2.26509 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.790420 0.326949 0.326949 0.326949 2 H 0.326949 0.490292 -0.037165 -0.037165 3 H 0.326949 -0.037165 0.490292 -0.037165 4 H 0.326949 -0.037165 -0.037165 0.490292 Mulliken charges: 1 1 N -0.771267 2 H 0.257089 3 H 0.257089 4 H 0.257089 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.436113 2 H 0.145371 3 H 0.145371 4 H 0.145371 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 25.9303 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8501 Tot= 1.8501 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8422 YY= -5.8422 ZZ= -8.6059 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9212 YY= 0.9212 ZZ= -1.8424 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8172 ZZZ= -1.3143 XYY= 0.0000 XXY= -0.8172 XXZ= -0.7163 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7163 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.9877 YYYY= -8.9877 ZZZZ= -7.9257 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2581 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9959 XXZZ= -2.9327 YYZZ= -2.9327 XXYZ= 0.2581 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.182378790041D+01 E-N=-1.549346835773D+02 KE= 5.575593731980D+01 Symmetry A' KE= 5.320802793837D+01 Symmetry A" KE= 2.547909381431D+00 Exact polarizability: 8.467 0.000 8.467 0.000 0.000 2.816 Approx polarizability: 9.754 0.000 9.754 0.000 0.000 3.183 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -29.2015 -27.0377 -27.0366 0.0003 0.0021 0.0077 Low frequencies --- 763.1902 1745.2284 1745.2284 Diagonal vibrational polarizability: 0.1263117 0.1263112 11.9966460 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A1 E E Frequencies -- 763.1902 1745.2284 1745.2284 Red. masses -- 1.1940 1.0760 1.0760 Frc consts -- 0.4097 1.9309 1.9309 IR Inten -- 259.5994 14.0129 14.0129 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.12 -0.07 0.00 0.00 0.00 0.07 0.00 2 1 0.00 -0.15 -0.55 0.78 0.00 0.00 0.00 0.11 0.22 3 1 0.13 0.07 -0.55 0.12 -0.38 0.19 0.38 -0.56 -0.11 4 1 -0.13 0.07 -0.55 0.12 0.38 -0.19 -0.38 -0.56 -0.11 4 5 6 A1 E E Frequencies -- 3390.4633 3543.4048 3543.4048 Red. masses -- 1.0168 1.0907 1.0907 Frc consts -- 6.8869 8.0687 8.0687 IR Inten -- 1.0459 1.1669 1.1670 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.03 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 0.56 -0.12 0.00 -0.77 0.25 0.04 0.00 0.00 3 1 -0.49 -0.28 -0.12 -0.35 -0.17 -0.12 -0.57 -0.35 -0.21 4 1 0.49 -0.28 -0.12 0.35 -0.17 -0.12 -0.57 0.35 0.21 ------------------- - 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 -- 5.99731 5.99731 10.14097 X -0.06232 0.99806 0.00000 Y 0.99806 0.06232 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.44210 14.44210 8.54098 Rotational constants (GHZ): 300.92498 300.92498 177.96540 Zero-point vibrational energy 88110.5 (Joules/Mol) 21.05891 (Kcal/Mol) Vibrational temperatures: 1098.06 2510.99 2510.99 4878.11 5098.16 (Kelvin) 5098.16 Zero-point correction= 0.033560 (Hartree/Particle) Thermal correction to Energy= 0.036485 Thermal correction to Enthalpy= 0.037429 Thermal correction to Gibbs Free Energy= 0.015493 Sum of electronic and zero-point Energies= -56.195570 Sum of electronic and thermal Energies= -56.192644 Sum of electronic and thermal Enthalpies= -56.191700 Sum of electronic and thermal Free Energies= -56.213637 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 22.895 6.737 46.170 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.481 Vibrational 21.117 0.775 0.248 Q Log10(Q) Ln(Q) Total Bot 0.747915D-07 -7.126148 -16.408562 Total V=0 0.204230D+09 8.310120 19.134758 Vib (Bot) 0.375825D-15 -15.425015 -35.517409 Vib (V=0) 0.102625D+01 0.011253 0.025912 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.720645D+02 1.857722 4.277562 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 -0.000034308 0.000000000 0.000000000 2 1 0.000011435 -0.000056317 0.000000000 3 1 0.000011436 0.000028158 0.000048772 4 1 0.000011436 0.000028158 -0.000048772 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056317 RMS 0.000030392 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057043 RMS 0.000037731 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 0.43566 R2 -0.00323 0.43566 R3 -0.00323 -0.00323 0.43566 A1 0.00932 0.00932 -0.01339 0.06678 A2 0.02355 -0.00517 0.02679 -0.05080 0.12779 A3 -0.00517 0.02355 0.02679 -0.05080 -0.03227 D1 -0.02434 -0.02434 -0.01959 -0.01530 -0.00080 A3 D1 A3 0.12779 D1 -0.00080 0.02047 ITU= 0 Eigenvalues --- 0.02192 0.15043 0.15714 0.43620 0.44182 Eigenvalues --- 0.44231 Angle between quadratic step and forces= 11.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008930 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.00D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93049 0.00006 0.00000 0.00013 0.00013 1.93062 R2 1.93049 0.00006 0.00000 0.00013 0.00013 1.93062 R3 1.93049 0.00006 0.00000 0.00013 0.00013 1.93062 A1 1.92835 0.00000 0.00000 0.00002 0.00002 1.92837 A2 1.92835 0.00001 0.00000 0.00002 0.00002 1.92837 A3 1.92835 0.00001 0.00000 0.00002 0.00002 1.92837 D1 -2.13935 -0.00001 0.00000 -0.00006 -0.00006 -2.13941 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000136 0.001800 YES RMS Displacement 0.000089 0.001200 YES Predicted change in Energy=-1.143634D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0216 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.0216 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.0216 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 110.4861 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.4861 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.4861 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -122.5757 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-023|Freq|RB3LYP|3-21G|H3N1|SG2317|21-Ma y-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/3-21G Freq||NH3 optimisation||0,1|N,-1.1996774656,0.0154797162,0.|H,-0.8766 170789,-0.9536666251,-0.0000001261|H,-0.8765995672,0.50004694,0.839302 0443|H,-0.8765995672,0.5000471584,-0.8393019182||Version=EM64W-G09RevD .01|State=1-A1|HF=-56.2291294|RMSD=1.349e-018|RMSF=3.039e-005|ZeroPoin t=0.0335595|Thermal=0.0364853|Dipole=0.7278891,-0.0000088,0.|DipoleDer iv=-0.779533,0.000006,0.,0.0000063,-0.2644028,0.,0.,0.,-0.2644028,0.25 98479,0.2062013,0.,0.0878625,0.0232898,0.,0.,0.,0.1529755,0.2598426,-0 .1031037,-0.1785785,-0.0439344,0.1205566,-0.0561519,-0.0760945,-0.0561 53,0.0557138,0.2598426,-0.1031037,0.1785785,-0.0439344,0.1205566,0.056 1519,0.0760945,0.056153,0.0557138|Polar=2.8159751,0.0000675,8.4669493, 0.,0.,8.4669449|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.11009697,0.000006 58,0.65498627,0.,0.,0.65498624,-0.03669621,0.14557885,0.00000002,0.044 56684,0.08518614,-0.36892704,-0.00000004,-0.11039005,0.40552642,0.0000 0001,-0.00000004,-0.06773325,-0.00000001,0.00000004,0.06604684,-0.0367 0038,-0.07279269,-0.12608005,-0.00393531,0.01260196,0.01303976,0.04457 083,-0.04259635,-0.14302958,-0.13041799,-0.01759439,-0.01829969,-0.037 66426,0.05519847,0.15091470,-0.07377843,-0.13041860,-0.29362653,-0.004 39361,0.00450755,0.00084321,0.09560613,0.14699665,0.32065457,-0.036700 38,-0.07279273,0.12608003,-0.00393531,0.01260197,-0.01303976,-0.003935 13,0.00499226,-0.01743413,0.04457083,-0.04259636,-0.14302965,0.1304180 3,-0.01759440,-0.01829970,0.03766426,0.00499226,0.01041458,-0.02108559 ,0.05519849,0.15091478,0.07377842,0.13041864,-0.29362647,0.00439361,-0 .00450756,0.00084322,0.01743413,0.02108560,-0.02787125,-0.09560612,-0. 14699669,0.32065449||0.00003431,0.,0.,-0.00001144,0.00005632,0.,-0.000 01144,-0.00002816,-0.00004877,-0.00001144,-0.00002816,0.00004877|||@ IT CANNOT BE MY BEAUTY, FOR I HAVE NONE; AND IT CANNOT BE MY WIT, FOR HE HAS NOT ENOUGH TO KNOW THAT I HAVE ANY. -- CATHARINE SEDLEY, PUZZLED ABOUT WHY SHE WAS MISTRESS TO JAMES II Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 16:20:04 2019.