Entering Gaussian System, Link 0=g09 Input=/Users/tricia/Files/work/jobs/nh3_optimisation.com Output=/Users/tricia/Files/work/jobs/nh3_optimisation.log Initial command: /Applications/g09/l1.exe "/Users/tricia/Files/work/jobs/tmp/Gau-1957.inp" -scrdir="/Users/tricia/Files/work/jobs/tmp/" Entering Link 1 = /Applications/g09/l1.exe PID= 1958. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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: EM64M-G09RevD.01 24-Apr-2013 6-Sep-2014 ****************************************** %chk=nh3_optimisation.chk ----------------------------------- # opt b3lyp/3-21g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-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=3/3(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=-5/1,2,3; 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=3/3(-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 0.17312 0.58045 0. H 0.50644 -0.36237 0. H 0.50646 1.05185 0.8165 H 0.50646 1.05185 -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 0.173116 0.580448 0.000000 2 1 0 0.506438 -0.362365 0.000000 3 1 0 0.506455 1.051848 0.816497 4 1 0 0.506455 1.051848 -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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=886914. 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) = -56.2277522689 A.U. after 9 cycles NFock= 9 Conv=0.64D-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=-1.555070331519D+02 KE= 5.586724016122D+01 Symmetry A' KE= 5.327243612476D+01 Symmetry A" KE= 2.594804036459D+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 -0.012268426 0.000000148 0.000000000 2 1 0.004089231 -0.020302977 -0.000000003 3 1 0.004089598 0.010151412 0.017582853 4 1 0.004089598 0.010151417 -0.017582850 ------------------------------------------------------------------- Cartesian Forces: Max 0.020302977 RMS 0.010944224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020504943 RMS 0.013608294 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=-3.10766914D-03 EMin= 5.63503295D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04028598 RMS(Int)= 0.00112728 Iteration 2 RMS(Cart)= 0.00051663 RMS(Int)= 0.00087198 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00087198 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087198 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 0.02050 0.00000 0.04272 0.04212 1.93185 R2 1.88973 0.02050 0.00000 0.04272 0.04212 1.93185 R3 1.88973 0.02050 0.00000 0.04272 0.04212 1.93185 A1 1.91063 0.00042 0.00000 0.02672 0.02780 1.93843 A2 1.91063 0.00296 0.00000 0.03023 0.02780 1.93843 A3 1.91063 0.00296 0.00000 0.03023 0.02780 1.93843 D1 -2.09440 -0.00415 0.00000 -0.06976 -0.07207 -2.16647 Item Value Threshold Converged? Maximum Force 0.020505 0.000450 NO RMS Force 0.013608 0.000300 NO Maximum Displacement 0.057439 0.001800 NO RMS Displacement 0.039656 0.001200 NO Predicted change in Energy=-1.585203D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.188446 0.580448 0.000000 2 1 0 0.501404 -0.392760 0.000000 3 1 0 0.501422 1.067046 0.842820 4 1 0 0.501422 1.067046 -0.842820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.022290 0.000000 3 H 1.022290 1.685639 0.000000 4 H 1.022290 1.685639 1.685639 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 0.093891 2 1 0 0.000000 0.973204 -0.219079 3 1 0 -0.842820 -0.486602 -0.219079 4 1 0 0.842820 -0.486602 -0.219079 --------------------------------------------------------------------- Rotational constants (GHZ): 301.6524760 301.6524760 176.4829176 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 11.8122172595 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: "nh3_optimisation.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=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=886914. 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) = -56.2291099579 A.U. after 10 cycles NFock= 10 Conv=0.18D-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 -0.000121624 0.000000001 0.000000000 2 1 0.000040560 0.001531786 0.000000000 3 1 0.000040532 -0.000765894 -0.001326566 4 1 0.000040532 -0.000765894 0.001326566 ------------------------------------------------------------------- Cartesian Forces: Max 0.001531786 RMS 0.000766966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001445826 RMS 0.001024091 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=-1.59D-03 R= 8.56D-01 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 5.0454D-01 3.3989D-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 0.48525 R2 0.00836 0.48525 R3 0.00836 0.00836 0.48525 A1 -0.02705 -0.02705 -0.02705 0.15339 A2 -0.00744 -0.00744 -0.00744 -0.00619 0.15689 A3 -0.00744 -0.00744 -0.00744 -0.00619 -0.00311 D1 -0.02736 -0.02736 -0.02736 0.00042 -0.00398 A3 D1 A3 0.15689 D1 -0.00398 0.01735 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05377 0.16000 0.16156 0.47688 0.47688 Eigenvalues --- 0.50318 RFO step: Lambda=-6.54256469D-06 EMin= 5.37711482D-02 Quartic linear search produced a step of -0.08592. Iteration 1 RMS(Cart)= 0.00502105 RMS(Int)= 0.00004449 Iteration 2 RMS(Cart)= 0.00002107 RMS(Int)= 0.00003846 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003846 ClnCor: largest displacement from symmetrization is 6.95D-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 -0.00362 0.00095 -0.00269 1.92916 R2 1.93185 -0.00145 -0.00362 0.00095 -0.00269 1.92916 R3 1.93185 -0.00145 -0.00362 0.00095 -0.00269 1.92916 A1 1.93843 -0.00005 -0.00239 -0.00319 -0.00542 1.93301 A2 1.93843 -0.00049 -0.00239 -0.00302 -0.00542 1.93301 A3 1.93843 -0.00049 -0.00239 -0.00302 -0.00542 1.93301 D1 -2.16647 0.00077 0.00619 0.00851 0.01471 -2.15175 Item Value Threshold Converged? Maximum Force 0.001446 0.000450 NO RMS Force 0.001024 0.000300 NO Maximum Displacement 0.007284 0.001800 NO RMS Displacement 0.005045 0.001200 NO Predicted change in Energy=-1.279825D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.184592 0.580448 0.000000 2 1 0 0.502692 -0.389595 0.000000 3 1 0 0.502709 1.065463 0.840078 4 1 0 0.502709 1.065463 -0.840078 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.020867 0.000000 3 H 1.020867 1.680156 0.000000 4 H 1.020867 1.680156 1.680156 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 0.095434 2 1 0 0.000000 0.970039 -0.222678 3 1 0 -0.840078 -0.485019 -0.222678 4 1 0 0.840078 -0.485019 -0.222678 --------------------------------------------------------------------- Rotational constants (GHZ): 301.8742981 301.8742981 177.6367484 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 11.8304409129 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: "nh3_optimisation.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=886914. 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) = -56.2291259110 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 -0.000608756 0.000000007 0.000000000 2 1 0.000202917 -0.000148628 0.000000000 3 1 0.000202920 0.000074310 0.000128713 4 1 0.000202920 0.000074310 -0.000128713 ------------------------------------------------------------------- Cartesian Forces: Max 0.000608756 RMS 0.000216098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000220406 RMS 0.000175255 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= -1.60D-05 DEPred=-1.28D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 5.7163D-01 5.4194D-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 0.51648 R2 0.03960 0.51648 R3 0.03960 0.03960 0.51648 A1 -0.04917 -0.04917 -0.04917 0.14288 A2 -0.02222 -0.02222 -0.02222 -0.02047 0.14048 A3 -0.02222 -0.02222 -0.02222 -0.02047 -0.01952 D1 -0.03779 -0.03779 -0.03779 0.00832 0.00145 A3 D1 A3 0.14048 D1 0.00145 0.02081 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03713 0.15740 0.16000 0.47688 0.47688 Eigenvalues --- 0.59588 RFO step: Lambda=-1.84769761D-06 EMin= 3.71265545D-02 Quartic linear search produced a step of 0.12513. Iteration 1 RMS(Cart)= 0.00163856 RMS(Int)= 0.00001120 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00001025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001025 ClnCor: largest displacement from symmetrization is 7.91D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92916 0.00020 -0.00034 0.00071 0.00040 1.92956 R2 1.92916 0.00020 -0.00034 0.00071 0.00040 1.92956 R3 1.92916 0.00020 -0.00034 0.00071 0.00040 1.92956 A1 1.93301 -0.00002 -0.00068 -0.00148 -0.00228 1.93074 A2 1.93301 -0.00014 -0.00068 -0.00165 -0.00228 1.93074 A3 1.93301 -0.00014 -0.00068 -0.00165 -0.00228 1.93074 D1 -2.15175 0.00022 0.00184 0.00421 0.00608 -2.14567 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000175 0.000300 YES Maximum Displacement 0.003383 0.001800 NO RMS Displacement 0.001631 0.001200 NO Predicted change in Energy=-1.133777D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.182801 0.580448 0.000000 2 1 0 0.503286 -0.389032 0.000000 3 1 0 0.503303 1.065182 0.839591 4 1 0 0.503303 1.065182 -0.839591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.021078 0.000000 3 H 1.021078 1.679181 0.000000 4 H 1.021078 1.679181 1.679181 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 0.096149 2 1 0 0.000000 0.969476 -0.224347 3 1 0 -0.839591 -0.484738 -0.224347 4 1 0 0.839591 -0.484738 -0.224347 --------------------------------------------------------------------- Rotational constants (GHZ): 301.4896178 301.4896178 177.8430582 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 11.8287387392 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: "nh3_optimisation.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=886914. 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) = -56.2291276056 A.U. after 6 cycles NFock= 6 Conv=0.67D-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 -0.000396768 0.000000005 0.000000000 2 1 0.000132253 -0.000210472 0.000000000 3 1 0.000132257 0.000105233 0.000182272 4 1 0.000132257 0.000105233 -0.000182272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000396768 RMS 0.000169015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241346 RMS 0.000164568 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= -1.69D-06 DEPred=-1.13D-06 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 7.28D-03 DXNew= 5.7163D-01 2.1845D-02 Trust test= 1.49D+00 RLast= 7.28D-03 DXMaxT set to 3.40D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49744 R2 0.02056 0.49744 R3 0.02056 0.02056 0.49744 A1 -0.02593 -0.02593 -0.02593 0.11769 A2 0.00475 0.00475 0.00475 -0.04589 0.11992 A3 0.00475 0.00475 0.00475 -0.04589 -0.04008 D1 -0.04755 -0.04755 -0.04755 0.01333 -0.00209 A3 D1 A3 0.11992 D1 -0.00209 0.03435 ITU= 1 1 1 0 Eigenvalues --- 0.02114 0.15477 0.16000 0.47688 0.47688 Eigenvalues --- 0.54758 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.00280906D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.95997 -0.95997 Iteration 1 RMS(Cart)= 0.00158965 RMS(Int)= 0.00001265 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00001162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001162 ClnCor: largest displacement from symmetrization is 1.22D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92956 0.00024 0.00038 0.00054 0.00092 1.93048 R2 1.92956 0.00024 0.00038 0.00054 0.00092 1.93048 R3 1.92956 0.00024 0.00038 0.00054 0.00092 1.93048 A1 1.93074 -0.00001 -0.00219 -0.00009 -0.00231 1.92842 A2 1.93074 -0.00006 -0.00219 -0.00012 -0.00231 1.92842 A3 1.93074 -0.00006 -0.00219 -0.00012 -0.00231 1.92842 D1 -2.14567 0.00009 0.00584 0.00029 0.00612 -2.13956 Item Value Threshold Converged? Maximum Force 0.000241 0.000450 YES RMS Force 0.000165 0.000300 YES Maximum Displacement 0.003535 0.001800 NO RMS Displacement 0.001590 0.001200 NO Predicted change in Energy=-7.474396D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.180930 0.580448 0.000000 2 1 0 0.503909 -0.388719 0.000000 3 1 0 0.503926 1.065025 0.839320 4 1 0 0.503926 1.065026 -0.839320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.021567 0.000000 3 H 1.021567 1.678639 0.000000 4 H 1.021567 1.678639 1.678639 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 0.096897 2 1 0 0.000000 0.969163 -0.226093 3 1 0 -0.839320 -0.484581 -0.226093 4 1 0 0.839320 -0.484581 -0.226093 --------------------------------------------------------------------- Rotational constants (GHZ): 300.9378109 300.9378109 177.9578819 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 11.8238369578 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: "nh3_optimisation.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=886914. 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) = -56.2291283877 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 -0.000033934 0.000000000 0.000000000 2 1 0.000011311 -0.000055722 0.000000000 3 1 0.000011312 0.000027861 0.000048256 4 1 0.000011312 0.000027861 -0.000048256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000055722 RMS 0.000030069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056440 RMS 0.000037332 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= -7.82D-07 DEPred=-7.47D-07 R= 1.05D+00 Trust test= 1.05D+00 RLast= 7.48D-03 DXMaxT set to 3.40D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.46192 R2 -0.01496 0.46192 R3 -0.01496 -0.01496 0.46192 A1 -0.00058 -0.00058 -0.00058 0.11384 A2 0.01402 0.01402 0.01402 -0.04584 0.12084 A3 0.01402 0.01402 0.01402 -0.04584 -0.03916 D1 -0.02462 -0.02462 -0.02462 0.00744 -0.00347 A3 D1 A3 0.12084 D1 -0.00347 0.02763 ITU= 0 1 1 1 0 Eigenvalues --- 0.02164 0.15484 0.16000 0.43984 0.47688 Eigenvalues --- 0.47688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.47208485D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.25108 -0.52248 0.27139 Iteration 1 RMS(Cart)= 0.00009496 RMS(Int)= 0.00000330 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000330 ClnCor: largest displacement from symmetrization is 5.17D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93048 0.00006 0.00012 0.00000 0.00012 1.93061 R2 1.93048 0.00006 0.00012 0.00000 0.00012 1.93061 R3 1.93048 0.00006 0.00012 0.00000 0.00012 1.93061 A1 1.92842 0.00000 0.00004 0.00000 0.00004 1.92847 A2 1.92842 0.00001 0.00004 0.00000 0.00004 1.92847 A3 1.92842 0.00001 0.00004 0.00000 0.00004 1.92847 D1 -2.13956 -0.00001 -0.00011 0.00000 -0.00011 -2.13967 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.000144 0.001800 YES RMS Displacement 0.000095 0.001200 YES Predicted change in Energy=-1.108753D-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) 110.4906 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.4906 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.4906 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -122.5876 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.180930 0.580448 0.000000 2 1 0 0.503909 -0.388719 0.000000 3 1 0 0.503926 1.065025 0.839320 4 1 0 0.503926 1.065026 -0.839320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.021567 0.000000 3 H 1.021567 1.678639 0.000000 4 H 1.021567 1.678639 1.678639 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 0.096897 2 1 0 0.000000 0.969163 -0.226093 3 1 0 -0.839320 -0.484581 -0.226093 4 1 0 0.839320 -0.484581 -0.226093 --------------------------------------------------------------------- Rotational constants (GHZ): 300.9378109 300.9378109 177.9578819 ********************************************************************** 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 -- -14.19997 -0.82849 -0.44684 -0.44684 -0.20847 Alpha virt. eigenvalues -- 0.11181 0.20437 0.20437 0.92896 0.92896 Alpha virt. eigenvalues -- 0.99967 1.11371 1.25393 1.25393 2.26507 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.790409 0.326960 0.326960 0.326960 2 H 0.326960 0.490267 -0.037162 -0.037162 3 H 0.326960 -0.037162 0.490267 -0.037162 4 H 0.326960 -0.037162 -0.037162 0.490267 Mulliken charges: 1 1 N -0.771290 2 H 0.257097 3 H 0.257097 4 H 0.257097 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 25.9301 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8498 Tot= 1.8498 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.8420 YY= -5.8420 ZZ= -8.6060 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9213 YY= 0.9213 ZZ= -1.8426 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8174 ZZZ= -1.3140 XYY= 0.0000 XXY= -0.8174 XXZ= -0.7162 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7162 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -8.9875 YYYY= -8.9875 ZZZZ= -7.9253 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.2581 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.9958 XXZZ= -2.9327 YYZZ= -2.9327 XXYZ= 0.2581 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.182383695779D+01 E-N=-1.549348129521D+02 KE= 5.575592256655D+01 Symmetry A' KE= 5.320801077173D+01 Symmetry A" KE= 2.547911794817D+00 1\1\GINC-DYN1243-167\FOpt\RB3LYP\3-21G\H3N1\TRICIA\06-Sep-2014\0\\# op t b3lyp/3-21g geom=connectivity\\NH3 optimisation\\0,1\N,0.1809304302, 0.5804478955,0.\H,0.5039089342,-0.3887189048,-0.0000001261\H,0.5039264 462,1.0650253502,0.8393197631\H,0.5039264462,1.0650255686,-0.839319637 \\Version=EM64M-G09RevD.01\State=1-A1\HF=-56.2291284\RMSD=7.063e-09\RM SF=3.007e-05\Dipole=0.7277591,-0.0000088,0.\Quadrupole=-1.3699633,0.68 49816,0.6849816,0.0000248,0.,0.\PG=C03V [C3(N1),3SGV(H1)]\\@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 0 minutes 3.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Sep 6 09:03:28 2014.