Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3560. 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 25-Feb-2019 ****************************************** %chk=H:\Computational Labs 2\1styearlab\heg18_NH3_optf_pop.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) 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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=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 0. 0. -0.1062 H 0. -1.22577 0.18903 H -1.06154 0.61288 0.18903 H 1.06154 0.61288 0.18903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2608 estimate D2E/DX2 ! ! R2 R(1,3) 1.2608 estimate D2E/DX2 ! ! R3 R(1,4) 1.2608 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.6931 estimate D2E/DX2 ! ! A2 A(2,1,4) 114.6931 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.6931 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -135.8483 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 0.000000 0.000000 -0.106200 2 1 0 0.000000 -1.225766 0.189025 3 1 0 -1.061545 0.612883 0.189025 4 1 0 1.061545 0.612883 0.189025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.260818 0.000000 3 H 1.260818 2.123089 0.000000 4 H 1.260818 2.123089 2.123089 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 0.088568 2 1 0 0.000000 1.225766 -0.206658 3 1 0 -1.061545 -0.612883 -0.206658 4 1 0 1.061545 -0.612883 -0.206658 --------------------------------------------------------------------- Rotational constants (GHZ): 203.1171540 203.1171540 111.2488589 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 9.5616475561 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= 30 RedAO= T EigKep= 4.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=993845. 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) = -56.4541784413 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0223 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.35310 -0.75081 -0.39686 -0.39686 -0.22189 Alpha virt. eigenvalues -- -0.00616 0.09371 0.09371 0.68074 0.72537 Alpha virt. eigenvalues -- 0.74168 0.74168 0.79614 0.79614 1.02368 Alpha virt. eigenvalues -- 1.50585 1.50585 1.78535 1.82776 1.82776 Alpha virt. eigenvalues -- 1.99638 2.25058 2.25058 2.31103 2.50678 Alpha virt. eigenvalues -- 2.50678 2.81707 3.15014 3.15014 3.74952 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.833671 0.279818 0.279818 0.279818 2 H 0.279818 0.535205 -0.019700 -0.019700 3 H 0.279818 -0.019700 0.535205 -0.019700 4 H 0.279818 -0.019700 -0.019700 0.535205 Mulliken charges: 1 1 N -0.673126 2 H 0.224375 3 H 0.224375 4 H 0.224375 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 32.3223 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2147 Tot= 1.2147 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.6276 YY= -5.6276 ZZ= -9.6898 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3541 YY= 1.3541 ZZ= -2.7081 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.9446 ZZZ= -0.6599 XYY= 0.0000 XXY= -1.9446 XXZ= -0.6654 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.6654 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -12.9439 YYYY= -12.9439 ZZZZ= -10.3287 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.4790 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.3146 XXZZ= -4.4494 YYZZ= -4.4494 XXYZ= 0.4790 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.561647556120D+00 E-N=-1.504798926494D+02 KE= 5.522212571630D+01 Symmetry A' KE= 5.300888311064D+01 Symmetry A" KE= 2.213242605656D+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 0.000000000 0.000000000 0.025479903 2 1 0.000000000 0.105724072 -0.008493301 3 1 0.091559732 -0.052862036 -0.008493301 4 1 -0.091559732 -0.052862036 -0.008493301 ------------------------------------------------------------------- Cartesian Forces: Max 0.105724072 RMS 0.053539994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104773629 RMS 0.070167582 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 0.20710 R2 0.00000 0.20710 R3 0.00000 0.00000 0.20710 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 0.00230 ITU= 0 Eigenvalues --- 0.02829 0.16000 0.16000 0.20710 0.20710 Eigenvalues --- 0.20710 RFO step: Lambda=-1.12993024D-01 EMin= 2.82911931D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.518 Iteration 1 RMS(Cart)= 0.12605075 RMS(Int)= 0.00418725 Iteration 2 RMS(Cart)= 0.00239918 RMS(Int)= 0.00237890 Iteration 3 RMS(Cart)= 0.00002087 RMS(Int)= 0.00237881 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00237881 ClnCor: largest displacement from symmetrization is 1.16D-02 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.38260 -0.10477 0.00000 -0.16947 -0.16602 2.21658 R2 2.38260 -0.10477 0.00000 -0.16947 -0.16602 2.21658 R3 2.38260 -0.10477 0.00000 -0.16947 -0.16602 2.21658 A1 2.00177 0.00010 0.00000 -0.01808 -0.03582 1.96595 A2 2.00177 -0.01470 0.00000 -0.04100 -0.03582 1.96595 A3 2.00177 -0.01470 0.00000 -0.04100 -0.03582 1.96595 D1 -2.37100 0.03316 0.00000 0.12153 0.12395 -2.24705 Item Value Threshold Converged? Maximum Force 0.104774 0.000450 NO RMS Force 0.070168 0.000300 NO Maximum Displacement 0.186482 0.001800 NO RMS Displacement 0.123450 0.001200 NO Predicted change in Energy=-4.845468D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.128651 2 1 0 0.000000 -1.127084 0.196201 3 1 0 -0.976083 0.563542 0.196201 4 1 0 0.976083 0.563542 0.196201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.172965 0.000000 3 H 1.172965 1.952167 0.000000 4 H 1.172965 1.952167 1.952167 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 0.097456 2 1 0 0.000000 1.127084 -0.227397 3 1 0 -0.976083 -0.563542 -0.227397 4 1 0 0.976083 -0.563542 -0.227397 --------------------------------------------------------------------- Rotational constants (GHZ): 231.5283329 231.5283329 131.5825268 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.2872558881 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= 30 RedAO= T EigKep= 4.12D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\Computational Labs 2\1styearlab\heg18_NH3_optf_pop.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) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=993845. 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) = -56.5071180284 A.U. after 9 cycles NFock= 9 Conv=0.19D-08 -V/T= 2.0193 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 0.000000000 0.000000000 0.033664198 2 1 0.000000000 0.087186051 -0.011221399 3 1 0.075505335 -0.043593025 -0.011221399 4 1 -0.075505335 -0.043593025 -0.011221399 ------------------------------------------------------------------- Cartesian Forces: Max 0.087186051 RMS 0.045014127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.086883476 RMS 0.058040422 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= -5.29D-02 DEPred=-4.85D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.19D-01 DXNew= 5.0454D-01 9.5764D-01 Trust test= 1.09D+00 RLast= 3.19D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.17227 R2 -0.03482 0.17227 R3 -0.03482 -0.03482 0.17227 A1 -0.01259 -0.01259 -0.01259 0.15822 A2 -0.00857 -0.00857 -0.00857 -0.00197 0.15835 A3 -0.00857 -0.00857 -0.00857 -0.00197 -0.00165 D1 -0.01547 -0.01547 -0.01547 0.00085 -0.00118 A3 D1 A3 0.15835 D1 -0.00118 0.01040 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.559 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.89714. Iteration 1 RMS(Cart)= 0.15939996 RMS(Int)= 0.08101372 Iteration 2 RMS(Cart)= 0.07696676 RMS(Int)= 0.01137969 Iteration 3 RMS(Cart)= 0.00025860 RMS(Int)= 0.01137361 Iteration 4 RMS(Cart)= 0.00000185 RMS(Int)= 0.01137361 Iteration 5 RMS(Cart)= 0.00000005 RMS(Int)= 0.01137361 ClnCor: largest displacement from symmetrization is 5.80D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21658 -0.08688 -0.31496 0.00000 -0.31657 1.90002 R2 2.21658 -0.08688 -0.31496 0.00000 -0.31657 1.90002 R3 2.21658 -0.08688 -0.31496 0.00000 -0.31657 1.90002 A1 1.96595 -0.00074 -0.06796 0.00000 -0.08163 1.88432 A2 1.96595 -0.01328 -0.06796 0.00000 -0.08163 1.88432 A3 1.96595 -0.01328 -0.06796 0.00000 -0.08163 1.88432 D1 -2.24705 0.02412 0.23514 0.00000 0.21403 -2.03302 Item Value Threshold Converged? Maximum Force 0.086883 0.000450 NO RMS Force 0.058040 0.000300 NO Maximum Displacement 0.355349 0.001800 NO RMS Displacement 0.233606 0.001200 NO Predicted change in Energy=-7.182583D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.154337 2 1 0 0.000000 -0.939041 0.204999 3 1 0 -0.813234 0.469521 0.204999 4 1 0 0.813234 0.469521 0.204999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.005446 0.000000 3 H 1.005446 1.626468 0.000000 4 H 1.005446 1.626468 1.626468 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 0.107801 2 1 0 0.000000 0.939041 -0.251536 3 1 0 -0.813234 -0.469521 -0.251536 4 1 0 0.813234 -0.469521 -0.251536 --------------------------------------------------------------------- Rotational constants (GHZ): 305.5268575 305.5268575 189.5576289 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 12.0285906942 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= 30 RedAO= T EigKep= 2.81D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\Computational Labs 2\1styearlab\heg18_NH3_optf_pop.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) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=993845. 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) = -56.5572913644 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0084 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 0.000000000 0.000000000 -0.013874823 2 1 0.000000000 -0.007282606 0.004624941 3 1 -0.006306922 0.003641303 0.004624941 4 1 0.006306922 0.003641303 0.004624941 ------------------------------------------------------------------- Cartesian Forces: Max 0.013874823 RMS 0.005886354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008454536 RMS 0.005695265 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.23508 R2 0.02798 0.23508 R3 0.02798 0.02798 0.23508 A1 -0.01261 -0.01261 -0.01261 0.15822 A2 -0.00175 -0.00175 -0.00175 -0.00198 0.15907 A3 -0.00175 -0.00175 -0.00175 -0.00198 -0.00093 D1 -0.02111 -0.02111 -0.02111 0.00098 -0.00150 A3 D1 A3 0.15907 D1 -0.00150 0.00724 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05691 0.16000 0.16020 0.20710 0.20710 Eigenvalues --- 0.29285 RFO step: Lambda=-6.95801166D-04 EMin= 5.69095410D-02 Quartic linear search produced a step of -0.04740. Iteration 1 RMS(Cart)= 0.02060034 RMS(Int)= 0.00102055 Iteration 2 RMS(Cart)= 0.00081554 RMS(Int)= 0.00048038 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00048038 ClnCor: largest displacement from symmetrization is 3.63D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90002 0.00845 0.01501 0.00967 0.02369 1.92371 R2 1.90002 0.00845 0.01501 0.00967 0.02369 1.92371 R3 1.90002 0.00845 0.01501 0.00967 0.02369 1.92371 A1 1.88432 -0.00034 0.00387 -0.04031 -0.03315 1.85117 A2 1.88432 -0.00187 0.00387 -0.03398 -0.03315 1.85117 A3 1.88432 -0.00187 0.00387 -0.03398 -0.03315 1.85117 D1 -2.03302 0.00235 -0.01015 0.08294 0.06964 -1.96338 Item Value Threshold Converged? Maximum Force 0.008455 0.000450 NO RMS Force 0.005695 0.000300 NO Maximum Displacement 0.047163 0.001800 NO RMS Displacement 0.020675 0.001200 NO Predicted change in Energy=-4.425097D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.179295 2 1 0 0.000000 -0.939163 0.213464 3 1 0 -0.813339 0.469582 0.213464 4 1 0 0.813339 0.469582 0.213464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017982 0.000000 3 H 1.017982 1.626678 0.000000 4 H 1.017982 1.626678 1.626678 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 0.117828 2 1 0 0.000000 0.939163 -0.274931 3 1 0 -0.813339 -0.469582 -0.274931 4 1 0 0.813339 -0.469582 -0.274931 --------------------------------------------------------------------- Rotational constants (GHZ): 294.3431134 294.3431134 189.5085131 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8923608694 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= 30 RedAO= T EigKep= 2.84D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\Computational Labs 2\1styearlab\heg18_NH3_optf_pop.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) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=993845. 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) = -56.5577630143 A.U. after 9 cycles NFock= 9 Conv=0.25D-08 -V/T= 2.0092 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 0.000000000 0.000000000 -0.000662984 2 1 0.000000000 0.000490835 0.000220995 3 1 0.000425076 -0.000245418 0.000220995 4 1 -0.000425076 -0.000245418 0.000220995 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662984 RMS 0.000330255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000512695 RMS 0.000396736 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 Update second derivatives using D2CorX and points 3 4 DE= -4.72D-04 DEPred=-4.43D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 9.91D-02 DXNew= 8.4853D-01 2.9743D-01 Trust test= 1.07D+00 RLast= 9.91D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.28716 R2 0.08006 0.28716 R3 0.08006 0.08006 0.28716 A1 0.02371 0.02371 0.02371 0.11966 A2 0.01898 0.01898 0.01898 -0.03673 0.12942 A3 0.01898 0.01898 0.01898 -0.03673 -0.03058 D1 0.00389 0.00389 0.00389 -0.00556 -0.01002 A3 D1 A3 0.12942 D1 -0.01002 0.01025 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03980 0.14832 0.16000 0.20710 0.20710 Eigenvalues --- 0.45092 RFO step: Lambda=-1.12123428D-05 EMin= 3.97995841D-02 Quartic linear search produced a step of 0.05076. Iteration 1 RMS(Cart)= 0.00446286 RMS(Int)= 0.00008004 Iteration 2 RMS(Cart)= 0.00002412 RMS(Int)= 0.00007580 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007580 ClnCor: largest displacement from symmetrization is 1.11D-04 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92371 -0.00037 0.00120 -0.00125 -0.00001 1.92369 R2 1.92371 -0.00037 0.00120 -0.00125 -0.00001 1.92369 R3 1.92371 -0.00037 0.00120 -0.00125 -0.00001 1.92369 A1 1.85117 -0.00010 -0.00168 -0.00460 -0.00655 1.84462 A2 1.85117 -0.00046 -0.00168 -0.00490 -0.00655 1.84462 A3 1.85117 -0.00046 -0.00168 -0.00490 -0.00655 1.84462 D1 -1.96338 0.00051 0.00353 0.00940 0.01289 -1.95050 Item Value Threshold Converged? Maximum Force 0.000513 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.007800 0.001800 NO RMS Displacement 0.004455 0.001200 NO Predicted change in Energy=-6.641541D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.183423 2 1 0 0.000000 -0.936837 0.214835 3 1 0 -0.811325 0.468418 0.214835 4 1 0 0.811325 0.468418 0.214835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017975 0.000000 3 H 1.017975 1.622649 0.000000 4 H 1.017975 1.622649 1.622649 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 0.119477 2 1 0 0.000000 0.936837 -0.278780 3 1 0 -0.811325 -0.468418 -0.278780 4 1 0 0.811325 -0.468418 -0.278780 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6216924 293.6216924 190.4508010 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8948596917 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= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\Computational Labs 2\1styearlab\heg18_NH3_optf_pop.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) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Keep R1 ints in memory in symmetry-blocked form, NReq=993845. 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) = -56.5577685604 A.U. after 7 cycles NFock= 7 Conv=0.12D-08 -V/T= 2.0091 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 0.000000000 0.000000000 0.000121714 2 1 0.000000000 -0.000079976 -0.000040571 3 1 -0.000069261 0.000039988 -0.000040571 4 1 0.000069261 0.000039988 -0.000040571 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121714 RMS 0.000056966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088325 RMS 0.000066865 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 3 4 5 DE= -5.55D-06 DEPred=-6.64D-06 R= 8.35D-01 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 8.4853D-01 5.1502D-02 Trust test= 8.35D-01 RLast= 1.72D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.28779 R2 0.08069 0.28779 R3 0.08069 0.08069 0.28779 A1 0.02007 0.02007 0.02007 0.11078 A2 0.02009 0.02009 0.02009 -0.04736 0.12663 A3 0.02009 0.02009 0.02009 -0.04736 -0.03337 D1 -0.00192 -0.00192 -0.00192 -0.00126 -0.01858 A3 D1 A3 0.12663 D1 -0.01858 0.02711 ITU= 1 1 0 1 0 Eigenvalues --- 0.04490 0.15135 0.16000 0.20710 0.20710 Eigenvalues --- 0.45469 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-9.29384634D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85134 0.14866 Iteration 1 RMS(Cart)= 0.00066484 RMS(Int)= 0.00000397 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000393 ClnCor: largest displacement from symmetrization is 4.44D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92369 0.00006 0.00000 -0.00001 -0.00001 1.92368 R2 1.92369 0.00006 0.00000 -0.00001 -0.00001 1.92368 R3 1.92369 0.00006 0.00000 -0.00001 -0.00001 1.92368 A1 1.84462 0.00002 0.00097 0.00000 0.00098 1.84560 A2 1.84462 0.00008 0.00097 0.00001 0.00098 1.84560 A3 1.84462 0.00008 0.00097 0.00001 0.00098 1.84560 D1 -1.95050 -0.00009 -0.00192 -0.00001 -0.00192 -1.95242 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.001170 0.001800 YES RMS Displacement 0.000665 0.001200 YES Predicted change in Energy=-1.730002D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 105.6889 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.6889 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 105.6889 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) -111.7552 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.183423 2 1 0 0.000000 -0.936837 0.214835 3 1 0 -0.811325 0.468418 0.214835 4 1 0 0.811325 0.468418 0.214835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017975 0.000000 3 H 1.017975 1.622649 0.000000 4 H 1.017975 1.622649 1.622649 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 0.119477 2 1 0 0.000000 0.936837 -0.278780 3 1 0 -0.811325 -0.468418 -0.278780 4 1 0 0.811325 -0.468418 -0.278780 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6216924 293.6216924 190.4508010 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (E) (E) (A1) Virtual (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30573 -0.84478 -0.45025 -0.45025 -0.25334 Alpha virt. eigenvalues -- 0.07982 0.16920 0.16920 0.67839 0.67839 Alpha virt. eigenvalues -- 0.71434 0.87552 0.87552 0.88591 1.13417 Alpha virt. eigenvalues -- 1.41860 1.41860 1.82969 2.09414 2.24289 Alpha virt. eigenvalues -- 2.24289 2.34561 2.34561 2.79383 2.95022 Alpha virt. eigenvalues -- 2.95022 3.19821 3.42927 3.42927 3.90427 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703198 0.337869 0.337869 0.337869 2 H 0.337869 0.487974 -0.032389 -0.032389 3 H 0.337869 -0.032389 0.487974 -0.032389 4 H 0.337869 -0.032389 -0.032389 0.487974 Mulliken charges: 1 1 N -0.716805 2 H 0.238935 3 H 0.238935 4 H 0.238935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8491 Tot= 1.8491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1617 YY= -6.1617 ZZ= -8.7204 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8529 YY= 0.8529 ZZ= -1.7058 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7673 ZZZ= -1.6165 XYY= 0.0000 XXY= -0.7673 XXZ= -0.8503 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8503 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7183 YYYY= -9.7183 ZZZZ= -9.7172 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3117 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2394 XXZZ= -3.2734 YYZZ= -3.2734 XXYZ= 0.3117 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189485969169D+01 E-N=-1.556691893942D+02 KE= 5.604625540936D+01 Symmetry A' KE= 5.342588343131D+01 Symmetry A" KE= 2.620371978054D+00 1|1| IMPERIAL COLLEGE-SKCH-135-036|FOpt|RB3LYP|6-31G(d,p)|H3N1|HEG18|2 5-Feb-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=g rid=ultrafine||NH3 optimisation||0,1|N,0.,-0.000000001,-0.1834225779|H ,0.0000000011,-0.9368369203,0.2148346812|H,-0.8113245718,0.4684184577, 0.2148346812|H,0.8113245707,0.4684184596,0.2148346812||Version=EM64W-G 09RevD.01|State=1-A1|HF=-56.5577686|RMSD=1.162e-009|RMSF=5.697e-005|Di pole=0.,0.,0.7274896|Quadrupole=0.6340948,0.6340948,-1.2681895,0.,0.,0 .|PG=C03V [C3(N1),3SGV(H1)]||@ YOU KNOW YOU'RE A TEACHER WHEN YOU SAY 2, WRITE 3, AND MEAN 4. -- RONALD ANSTROM, HIGH SCHOOL TEACHER, UNDERWOOD, N.D. 1974 Job cpu time: 0 days 0 hours 1 minutes 40.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 09:39:45 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=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: "H:\Computational Labs 2\1styearlab\heg18_NH3_optf_pop.chk" ---------------- NH3 optimisation ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,0.,-0.000000001,-0.1834225779 H,0,0.0000000011,-0.9368369203,0.2148346812 H,0,-0.8113245718,0.4684184577,0.2148346812 H,0,0.8113245707,0.4684184596,0.2148346812 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.018 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.018 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.6889 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.6889 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.6889 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.7552 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 0.000000 0.000000 -0.183423 2 1 0 0.000000 -0.936837 0.214835 3 1 0 -0.811325 0.468418 0.214835 4 1 0 0.811325 0.468418 0.214835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017975 0.000000 3 H 1.017975 1.622649 0.000000 4 H 1.017975 1.622649 1.622649 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 0.119477 2 1 0 0.000000 0.936837 -0.278780 3 1 0 -0.811325 -0.468418 -0.278780 4 1 0 0.811325 -0.468418 -0.278780 --------------------------------------------------------------------- Rotational constants (GHZ): 293.6216924 293.6216924 190.4508010 Standard basis: 6-31G(d,p) (6D, 7F) There are 20 symmetry adapted cartesian basis functions of A' symmetry. There are 10 symmetry adapted cartesian basis functions of A" symmetry. There are 20 symmetry adapted basis functions of A' symmetry. There are 10 symmetry adapted basis functions of A" symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8948596917 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= 30 RedAO= T EigKep= 2.83D-02 NBF= 20 10 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 20 10 Initial guess from the checkpoint file: "H:\Computational Labs 2\1styearlab\heg18_NH3_optf_pop.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) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=993845. 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) = -56.5577685604 A.U. after 1 cycles NFock= 1 Conv=0.12D-09 -V/T= 2.0091 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 30 NOA= 5 NOB= 5 NVA= 25 NVB= 25 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. 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=970448. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 1.39D-15 1.11D-08 XBig12= 4.73D+00 1.32D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 1.39D-15 1.11D-08 XBig12= 3.60D-01 3.01D-01. 9 vectors produced by pass 2 Test12= 1.39D-15 1.11D-08 XBig12= 3.23D-03 2.00D-02. 9 vectors produced by pass 3 Test12= 1.39D-15 1.11D-08 XBig12= 2.39D-06 7.56D-04. 9 vectors produced by pass 4 Test12= 1.39D-15 1.11D-08 XBig12= 1.19D-09 1.26D-05. 4 vectors produced by pass 5 Test12= 1.39D-15 1.11D-08 XBig12= 3.59D-13 2.13D-07. InvSVY: IOpt=1 It= 1 EMax= 2.98D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 8.58 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) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30573 -0.84478 -0.45025 -0.45025 -0.25334 Alpha virt. eigenvalues -- 0.07982 0.16920 0.16920 0.67839 0.67839 Alpha virt. eigenvalues -- 0.71434 0.87552 0.87552 0.88591 1.13417 Alpha virt. eigenvalues -- 1.41860 1.41860 1.82969 2.09414 2.24289 Alpha virt. eigenvalues -- 2.24289 2.34561 2.34561 2.79383 2.95022 Alpha virt. eigenvalues -- 2.95022 3.19821 3.42927 3.42927 3.90427 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703198 0.337869 0.337869 0.337869 2 H 0.337869 0.487974 -0.032389 -0.032389 3 H 0.337869 -0.032389 0.487974 -0.032389 4 H 0.337869 -0.032389 -0.032389 0.487974 Mulliken charges: 1 1 N -0.716805 2 H 0.238935 3 H 0.238935 4 H 0.238935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.390326 2 H 0.130109 3 H 0.130109 4 H 0.130109 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.2376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.8491 Tot= 1.8491 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1617 YY= -6.1617 ZZ= -8.7204 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8529 YY= 0.8529 ZZ= -1.7058 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7673 ZZZ= -1.6165 XYY= 0.0000 XXY= -0.7673 XXZ= -0.8503 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8503 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.7183 YYYY= -9.7183 ZZZZ= -9.7172 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3117 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2394 XXZZ= -3.2734 YYZZ= -3.2734 XXYZ= 0.3117 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189485969169D+01 E-N=-1.556691893383D+02 KE= 5.604625538417D+01 Symmetry A' KE= 5.342588341139D+01 Symmetry A" KE= 2.620371972782D+00 Exact polarizability: 9.826 0.000 9.826 0.000 0.000 6.076 Approx polarizability: 11.923 0.000 11.923 0.000 0.000 7.129 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 --- -34.8730 -23.1257 -23.1256 -0.0019 0.0006 0.0025 Low frequencies --- 1091.6869 1694.0510 1694.0510 Diagonal vibrational polarizability: 0.1271801 0.1271805 3.2699506 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 -- 1091.6869 1694.0510 1694.0510 Red. masses -- 1.1799 1.0644 1.0644 Frc consts -- 0.8285 1.7997 1.7997 IR Inten -- 144.7045 13.4981 13.4982 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 -0.21 -0.53 0.76 0.00 0.00 0.00 0.15 0.26 3 1 0.18 0.11 -0.53 0.08 -0.39 0.22 0.39 -0.53 -0.13 4 1 -0.18 0.11 -0.53 0.08 0.39 -0.22 -0.39 -0.53 -0.13 4 5 6 A1 E E Frequencies -- 3461.6041 3589.7180 3589.7180 Red. masses -- 1.0273 1.0883 1.0883 Frc consts -- 7.2528 8.2625 8.2625 IR Inten -- 1.0806 0.2890 0.2890 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.04 0.08 0.00 0.00 0.00 0.08 0.00 2 1 0.00 0.55 -0.18 0.02 0.00 0.00 0.00 -0.75 0.31 3 1 -0.47 -0.27 -0.18 -0.56 -0.34 -0.27 -0.34 -0.17 -0.15 4 1 0.47 -0.27 -0.18 -0.56 0.34 0.27 0.34 -0.17 -0.15 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 7 and mass 14.00307 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Molecular mass: 17.02655 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 6.14648 6.14648 9.47615 X -0.31623 0.94868 0.00000 Y 0.94868 0.31623 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.09160 14.09160 9.14019 Rotational constants (GHZ): 293.62169 293.62169 190.45080 Zero-point vibrational energy 90442.6 (Joules/Mol) 21.61631 (Kcal/Mol) Vibrational temperatures: 1570.69 2437.36 2437.36 4980.47 5164.80 (Kelvin) 5164.80 Zero-point correction= 0.034448 (Hartree/Particle) Thermal correction to Energy= 0.037310 Thermal correction to Enthalpy= 0.038255 Thermal correction to Gibbs Free Energy= 0.016409 Sum of electronic and zero-point Energies= -56.523321 Sum of electronic and thermal Energies= -56.520458 Sum of electronic and thermal Enthalpies= -56.519514 Sum of electronic and thermal Free Energies= -56.541360 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.413 6.324 45.978 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.463 Vibrational 21.635 0.362 0.075 Q Log10(Q) Ln(Q) Total Bot 0.283436D-07 -7.547545 -17.378864 Total V=0 0.198290D+09 8.297302 19.105243 Vib (Bot) 0.143761D-15 -15.842358 -36.478377 Vib (V=0) 0.100575D+01 0.002489 0.005730 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.713950D+02 1.853668 4.268228 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000000000 0.000000000 0.000121715 2 1 0.000000000 -0.000079976 -0.000040572 3 1 -0.000069261 0.000039988 -0.000040572 4 1 0.000069261 0.000039988 -0.000040572 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121715 RMS 0.000056966 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000088325 RMS 0.000066865 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 0.44951 R2 -0.00255 0.44951 R3 -0.00255 -0.00255 0.44951 A1 0.00873 0.00873 -0.00719 0.05330 A2 0.02145 -0.00141 0.02402 -0.04145 0.14050 A3 -0.00141 0.02145 0.02402 -0.04145 -0.02096 D1 -0.01807 -0.01807 -0.01187 -0.02525 -0.00320 A3 D1 A3 0.14050 D1 -0.00320 0.03089 ITU= 0 Eigenvalues --- 0.04563 0.15079 0.15968 0.44973 0.45385 Eigenvalues --- 0.45404 Angle between quadratic step and forces= 40.36 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065253 RMS(Int)= 0.00000086 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000067 ClnCor: largest displacement from symmetrization is 6.85D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92369 0.00006 0.00000 -0.00001 -0.00001 1.92368 R2 1.92369 0.00006 0.00000 -0.00001 -0.00001 1.92368 R3 1.92369 0.00006 0.00000 -0.00001 -0.00001 1.92368 A1 1.84462 0.00002 0.00000 0.00097 0.00097 1.84559 A2 1.84462 0.00008 0.00000 0.00097 0.00097 1.84559 A3 1.84462 0.00008 0.00000 0.00097 0.00097 1.84559 D1 -1.95050 -0.00009 0.00000 -0.00188 -0.00188 -1.95238 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.001147 0.001800 YES RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-1.698063D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.018 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.018 -DE/DX = 0.0001 ! ! A1 A(2,1,3) 105.6889 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.6889 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 105.6889 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) -111.7552 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-036|Freq|RB3LYP|6-31G(d,p)|H3N1|HEG18|2 5-Feb-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6 -31G(d,p) Freq||NH3 optimisation||0,1|N,0.,-0.000000001,-0.1834225779| H,0.0000000011,-0.9368369203,0.2148346812|H,-0.8113245718,0.4684184577 ,0.2148346812|H,0.8113245707,0.4684184596,0.2148346812||Version=EM64W- G09RevD.01|State=1-A1|HF=-56.5577686|RMSD=1.223e-010|RMSF=5.697e-005|Z eroPoint=0.0344478|Thermal=0.0373105|Dipole=0.,0.,0.7274896|DipoleDeri v=-0.3086473,0.,0.,0.,-0.3086485,0.0000009,0.,0.0000013,-0.5536814,0.1 613618,0.,0.,0.,0.0444041,0.0939148,0.,0.1864774,0.1845604,0.0736431,0 .0506445,0.081333,0.0506444,0.1321223,-0.0469576,0.1614946,-0.0932391, 0.1845604,0.0736431,-0.0506445,-0.081333,-0.0506444,0.1321223,-0.04695 76,-0.1614946,-0.0932391,0.1845604|Polar=9.8263399,0.,9.8263351,0.,0.0 000052,6.0764229|PG=C03V [C3(N1),3SGV(H1)]|NImag=0||0.63106654,0.,0.63 106665,0.,-0.00000006,0.22903611,-0.06032420,0.,0.,0.05980441,0.,-0.36 038699,0.11912058,0.,0.39640857,0.,0.17879933,-0.07634539,0.,-0.141825 37,0.07608982,-0.28537123,0.12993093,0.10316145,0.00025990,-0.00275905 ,0.00243514,0.31225753,0.12993098,-0.13533986,-0.05956027,0.03440482,- 0.01801079,-0.01848699,-0.14575387,0.14395545,0.15484474,-0.08939965,- 0.07634537,-0.01479263,0.01135238,0.00012779,-0.12282438,0.07091269,0. 07608982,-0.28537123,-0.12993093,-0.10316145,0.00025990,0.00275905,-0. 00243514,-0.02714614,-0.01858193,-0.01722777,0.31225753,-0.12993098,-0 .13533986,-0.05956027,-0.03440482,-0.01801079,-0.01848699,0.01858193,0 .00939525,0.00713460,0.14575388,0.14395545,-0.15484474,-0.08939965,-0. 07634537,0.01479263,0.01135238,0.00012779,0.01722777,0.00713460,0.0001 2779,0.12282438,0.07091269,0.07608982||0.,0.,-0.00012171,0.,0.00007998 ,0.00004057,0.00006926,-0.00003999,0.00004057,-0.00006926,-0.00003999, 0.00004057|||@ THE MOST INCOMPREHENSIBLE THING ABOUT THE WORLD IS THAT IT IS COMPREHENSIBLE. -- A. EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 09:40:20 2019.