Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/110076/Gau-6342.inp" -scrdir="/scratch/webmo-13362/110076/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6343. 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. 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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: EM64L-G09RevD.01 24-Apr-2013 22-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ 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=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------- H3N opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.07 B2 1.07 B3 1.07 A1 109.47122 A2 109.47122 D1 120. 2 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 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) 109.4712 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 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.070000 3 1 0 1.008806 0.000000 -0.356667 4 1 0 -0.504403 -0.873651 -0.356667 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 H 1.070000 1.747303 1.747303 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 0.107000 2 1 0 0.000000 1.008806 -0.249667 3 1 0 -0.873651 -0.504403 -0.249667 4 1 0 0.873651 -0.504403 -0.249667 --------------------------------------------------------------------- Rotational constants (GHZ): 272.4709427 272.4709427 164.2463644 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.2942822325 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= 21 RedAO= T EigKep= 3.35D-02 NBF= 15 6 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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) (A1) (E) (E) (A1) (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=907256. 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) = -56.5405803985 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0134 ********************************************************************** 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) (E) (E) (A1) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.31677 -0.81801 -0.44159 -0.44159 -0.24051 Alpha virt. eigenvalues -- 0.06522 0.15343 0.15343 0.70473 0.70473 Alpha virt. eigenvalues -- 0.72102 0.83522 0.88332 0.88332 1.11047 Alpha virt. eigenvalues -- 1.69281 1.69281 1.96680 2.32383 2.32383 Alpha virt. eigenvalues -- 3.64241 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.965581 0.306289 0.306289 0.306289 2 H 0.306289 0.451851 -0.026479 -0.026479 3 H 0.306289 -0.026479 0.451851 -0.026479 4 H 0.306289 -0.026479 -0.026479 0.451851 Mulliken charges: 1 1 N -0.884450 2 H 0.294817 3 H 0.294817 4 H 0.294817 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 27.5007 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.7016 Tot= 1.7016 Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.9879 YY= -5.9879 ZZ= -9.0660 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0261 YY= 1.0261 ZZ= -2.0521 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.0350 ZZZ= -1.4236 XYY= 0.0000 XXY= -1.0350 XXZ= -0.8287 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8287 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.1777 YYYY= -10.1777 ZZZZ= -9.8836 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3393 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.3926 XXZZ= -3.4838 YYZZ= -3.4838 XXYZ= 0.3393 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.129428223253D+01 E-N=-1.543112607755D+02 KE= 5.579386396248D+01 Symmetry A' KE= 5.327119150796D+01 Symmetry A" KE= 2.522672454520D+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 0.009172566 -0.015887351 0.006485984 2 1 0.003569043 -0.006181764 -0.039647508 3 1 -0.036190348 -0.006181764 0.016580762 4 1 0.023448739 0.028250879 0.016580762 ------------------------------------------------------------------- Cartesian Forces: Max 0.039647508 RMS 0.020911009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039647508 RMS 0.026608653 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 0.37230 R2 0.00000 0.37230 R3 0.00000 0.00000 0.37230 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 --- 0.05082 0.16000 0.16000 0.37230 0.37230 Eigenvalues --- 0.37230 RFO step: Lambda=-1.51580301D-02 EMin= 5.08230769D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.09887063 RMS(Int)= 0.00676242 Iteration 2 RMS(Cart)= 0.00349008 RMS(Int)= 0.00472333 Iteration 3 RMS(Cart)= 0.00005100 RMS(Int)= 0.00472304 Iteration 4 RMS(Cart)= 0.00000054 RMS(Int)= 0.00472304 ClnCor: largest displacement from symmetrization is 2.32D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 -0.03965 0.00000 -0.10233 -0.10168 1.92033 R2 2.02201 -0.03965 0.00000 -0.10233 -0.10168 1.92033 R3 2.02201 -0.03965 0.00000 -0.10233 -0.10168 1.92033 A1 1.91063 -0.00111 0.00000 -0.06228 -0.07370 1.83694 A2 1.91063 -0.00777 0.00000 -0.07234 -0.07370 1.83694 A3 1.91063 -0.00777 0.00000 -0.07234 -0.07370 1.83694 D1 -2.09440 0.01088 0.00000 0.16487 0.15868 -1.93571 Item Value Threshold Converged? Maximum Force 0.039648 0.000450 NO RMS Force 0.026609 0.000300 NO Maximum Displacement 0.128593 0.001800 NO RMS Displacement 0.098856 0.001200 NO Predicted change in Energy=-7.941405D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.016730 0.028976 -0.011830 2 1 0 0.018269 -0.031642 1.001951 3 1 0 0.950738 -0.031642 -0.316760 4 1 0 -0.447966 -0.839185 -0.316760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.016195 0.000000 3 H 1.016195 1.615085 0.000000 4 H 1.016195 1.615085 1.615085 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 0.121176 2 1 0 0.000000 0.932470 -0.282744 3 1 0 -0.807543 -0.466235 -0.282744 4 1 0 0.807543 -0.466235 -0.282744 --------------------------------------------------------------------- Rotational constants (GHZ): 293.8000839 293.8000839 192.2388777 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.9185627676 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= 21 RedAO= T EigKep= 2.88D-02 NBF= 15 6 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/110076/Gau-6343.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) ExpMin= 1.61D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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=907256. 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) = -56.5478972318 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0088 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 -0.000647354 0.001121250 -0.000457748 2 1 -0.000343070 0.000594215 0.003313944 3 1 0.003010060 0.000594215 -0.001428098 4 1 -0.002019635 -0.002309680 -0.001428098 ------------------------------------------------------------------- Cartesian Forces: Max 0.003313944 RMS 0.001737931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003258811 RMS 0.002256153 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= -7.32D-03 DEPred=-7.94D-03 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 5.0454D-01 8.0771D-01 Trust test= 9.21D-01 RLast= 2.69D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.38369 R2 0.01139 0.38369 R3 0.01139 0.01139 0.38369 A1 -0.02781 -0.02781 -0.02781 0.15033 A2 -0.00823 -0.00823 -0.00823 -0.00904 0.15500 A3 -0.00823 -0.00823 -0.00823 -0.00904 -0.00500 D1 -0.03050 -0.03050 -0.03050 -0.00071 -0.00620 A3 D1 A3 0.15500 D1 -0.00620 0.01112 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06601 0.16000 0.16031 0.37230 0.37230 Eigenvalues --- 0.40675 RFO step: Lambda=-7.76231641D-07 EMin= 6.60076521D-02 Quartic linear search produced a step of -0.07106. Iteration 1 RMS(Cart)= 0.00731870 RMS(Int)= 0.00028510 Iteration 2 RMS(Cart)= 0.00002119 RMS(Int)= 0.00028371 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028371 ClnCor: largest displacement from symmetrization is 1.09D-03 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92033 0.00326 0.00723 -0.00016 0.00678 1.92711 R2 1.92033 0.00326 0.00723 -0.00016 0.00678 1.92711 R3 1.92033 0.00326 0.00723 -0.00016 0.00678 1.92711 A1 1.83694 0.00026 0.00524 -0.00100 0.00598 1.84292 A2 1.83694 0.00109 0.00524 0.00136 0.00598 1.84292 A3 1.83694 0.00109 0.00524 0.00136 0.00598 1.84292 D1 -1.93571 -0.00115 -0.01128 0.00004 -0.01148 -1.94719 Item Value Threshold Converged? Maximum Force 0.003259 0.000450 NO RMS Force 0.002256 0.000300 NO Maximum Displacement 0.009134 0.001800 NO RMS Displacement 0.007060 0.001200 NO Predicted change in Energy=-5.533752D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.015463 0.026783 -0.010934 2 1 0 0.016965 -0.029384 1.006785 3 1 0 0.954861 -0.029384 -0.319601 4 1 0 -0.451983 -0.841626 -0.319601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.019784 0.000000 3 H 1.019784 1.624484 0.000000 4 H 1.019784 1.624484 1.624484 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 0.120116 2 1 0 0.000000 0.937896 -0.280271 3 1 0 -0.812242 -0.468948 -0.280271 4 1 0 0.812242 -0.468948 -0.280271 --------------------------------------------------------------------- Rotational constants (GHZ): 292.3933884 292.3933884 190.0208398 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8743896009 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= 21 RedAO= T EigKep= 2.91D-02 NBF= 15 6 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/110076/Gau-6343.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) Keep R1 ints in memory in symmetry-blocked form, NReq=907256. 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) = -56.5479460695 A.U. after 7 cycles NFock= 7 Conv=0.26D-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 0.000318247 -0.000551219 0.000225034 2 1 -0.000102384 0.000177335 -0.000095930 3 1 -0.000124572 0.000177335 -0.000064552 4 1 -0.000091290 0.000196550 -0.000064552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000551219 RMS 0.000225308 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000254752 RMS 0.000174870 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= -4.88D-05 DEPred=-5.53D-05 R= 8.83D-01 TightC=F SS= 1.41D+00 RLast= 1.94D-02 DXNew= 8.4853D-01 5.8249D-02 Trust test= 8.83D-01 RLast= 1.94D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40523 R2 0.03292 0.40523 R3 0.03292 0.03292 0.40523 A1 -0.02854 -0.02854 -0.02854 0.15010 A2 -0.00374 -0.00374 -0.00374 -0.00932 0.15588 A3 -0.00374 -0.00374 -0.00374 -0.00932 -0.00412 D1 -0.03382 -0.03382 -0.03382 -0.00030 -0.00674 A3 D1 A3 0.15588 D1 -0.00674 0.01129 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06488 0.16000 0.16152 0.37230 0.37230 Eigenvalues --- 0.47240 RFO step: Lambda=-2.05613168D-06 EMin= 6.48815088D-02 Quartic linear search produced a step of 0.04318. Iteration 1 RMS(Cart)= 0.00130650 RMS(Int)= 0.00000482 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000412 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000412 ClnCor: largest displacement from symmetrization is 1.43D-05 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92711 -0.00011 0.00029 -0.00065 -0.00036 1.92675 R2 1.92711 -0.00011 0.00029 -0.00065 -0.00036 1.92675 R3 1.92711 -0.00011 0.00029 -0.00065 -0.00036 1.92675 A1 1.84292 0.00006 0.00026 0.00179 0.00206 1.84497 A2 1.84292 0.00024 0.00026 0.00181 0.00206 1.84497 A3 1.84292 0.00024 0.00026 0.00181 0.00206 1.84497 D1 -1.94719 -0.00025 -0.00050 -0.00348 -0.00399 -1.95118 Item Value Threshold Converged? Maximum Force 0.000255 0.000450 YES RMS Force 0.000175 0.000300 YES Maximum Displacement 0.002075 0.001800 NO RMS Displacement 0.001304 0.001200 NO Predicted change in Energy=-1.107047D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.014829 0.025685 -0.010486 2 1 0 0.016661 -0.028858 1.007159 3 1 0 0.955112 -0.028858 -0.320011 4 1 0 -0.452565 -0.841581 -0.320011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.019592 0.000000 3 H 1.019592 1.625445 0.000000 4 H 1.019592 1.625445 1.625445 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 0.119578 2 1 0 0.000000 0.938451 -0.279016 3 1 0 -0.812723 -0.469226 -0.279016 4 1 0 0.812723 -0.469226 -0.279016 --------------------------------------------------------------------- Rotational constants (GHZ): 292.7297175 292.7297175 189.7961142 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8758570065 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= 21 RedAO= T EigKep= 2.91D-02 NBF= 15 6 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/110076/Gau-6343.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) Keep R1 ints in memory in symmetry-blocked form, NReq=907256. 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) = -56.5479475023 A.U. after 7 cycles NFock= 7 Conv=0.37D-09 -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 0.000112887 -0.000195526 0.000079823 2 1 -0.000029202 0.000050579 -0.000074280 3 1 -0.000079766 0.000050579 -0.000002771 4 1 -0.000003919 0.000094369 -0.000002771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195526 RMS 0.000083731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000077746 RMS 0.000066778 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= -1.43D-06 DEPred=-1.11D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 5.39D-03 DXNew= 8.4853D-01 1.6161D-02 Trust test= 1.29D+00 RLast= 5.39D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.40405 R2 0.03175 0.40405 R3 0.03175 0.03175 0.40405 A1 -0.02091 -0.02091 -0.02091 0.11131 A2 0.00671 0.00671 0.00671 -0.04922 0.12714 A3 0.00671 0.00671 0.00671 -0.04922 -0.03286 D1 -0.03843 -0.03843 -0.03843 0.00215 -0.02161 A3 D1 A3 0.12714 D1 -0.02161 0.03574 ITU= 1 1 1 0 Eigenvalues --- 0.04916 0.15319 0.16000 0.37230 0.37230 Eigenvalues --- 0.47379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.65362842D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.41737 -0.41737 Iteration 1 RMS(Cart)= 0.00051044 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000177 ClnCor: largest displacement from symmetrization is 9.94D-07 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92675 -0.00008 -0.00015 -0.00014 -0.00029 1.92646 R2 1.92675 -0.00008 -0.00015 -0.00014 -0.00029 1.92646 R3 1.92675 -0.00008 -0.00015 -0.00014 -0.00029 1.92646 A1 1.84497 0.00001 0.00086 -0.00002 0.00084 1.84581 A2 1.84497 0.00006 0.00086 -0.00002 0.00084 1.84581 A3 1.84497 0.00006 0.00086 -0.00002 0.00084 1.84581 D1 -1.95118 -0.00007 -0.00167 0.00003 -0.00164 -1.95282 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000882 0.001800 YES RMS Displacement 0.000510 0.001200 YES Predicted change in Energy=-1.497261D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0196 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0196 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0196 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 105.7092 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7092 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 105.7092 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) -111.7946 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.014829 0.025685 -0.010486 2 1 0 0.016661 -0.028858 1.007159 3 1 0 0.955112 -0.028858 -0.320011 4 1 0 -0.452565 -0.841581 -0.320011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.019592 0.000000 3 H 1.019592 1.625445 0.000000 4 H 1.019592 1.625445 1.625445 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 0.119578 2 1 0 0.000000 0.938451 -0.279016 3 1 0 -0.812723 -0.469226 -0.279016 4 1 0 0.812723 -0.469226 -0.279016 --------------------------------------------------------------------- Rotational constants (GHZ): 292.7297175 292.7297175 189.7961142 ********************************************************************** 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) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30613 -0.84537 -0.45215 -0.45215 -0.25254 Alpha virt. eigenvalues -- 0.07853 0.16770 0.16770 0.68310 0.68310 Alpha virt. eigenvalues -- 0.72190 0.91495 0.91495 0.92244 1.15665 Alpha virt. eigenvalues -- 1.67542 1.67542 1.93972 2.40283 2.40283 Alpha virt. eigenvalues -- 3.66813 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.940895 0.315508 0.315508 0.315508 2 H 0.315508 0.450218 -0.030766 -0.030766 3 H 0.315508 -0.030766 0.450218 -0.030766 4 H 0.315508 -0.030766 -0.030766 0.450218 Mulliken charges: 1 1 N -0.887419 2 H 0.295806 3 H 0.295806 4 H 0.295806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 26.3183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9144 Tot= 1.9144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1606 YY= -6.1606 ZZ= -8.7848 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8747 YY= 0.8747 ZZ= -1.7495 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7765 ZZZ= -1.7181 XYY= 0.0000 XXY= -0.7765 XXZ= -0.8832 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8832 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6426 YYYY= -9.6426 ZZZZ= -9.8215 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3015 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2142 XXZZ= -3.2755 YYZZ= -3.2755 XXYZ= 0.3015 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.187585700646D+01 E-N=-1.555948751273D+02 KE= 5.603349431954D+01 Symmetry A' KE= 5.340707502226D+01 Symmetry A" KE= 2.626419297284D+00 B after Tr= 0.016819 -0.029131 0.011893 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: N H,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 Variables: B1=1.01959223 B2=1.01959223 B3=1.01959223 A1=105.709178 A2=105.709178 D1=111.7946171 1\1\GINC-COMPUTE-0-10\FOpt\RB3LYP\6-31G(d)\H3N1\BESSELMAN\22-Apr-2017\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\H3N opt\\0,1\N,-0.014 8294945,0.025685438,-0.0104860361\H,0.0166611396,-0.0288579403,1.00715 9123\H,0.9551124406,-0.0288579403,-0.3200114346\H,-0.4525645109,-0.841 5806072,-0.3200114346\\Version=EM64L-G09RevD.01\State=1-A1\HF=-56.5479 475\RMSD=3.652e-10\RMSF=8.373e-05\Dipole=0.3550622,-0.6149857,0.251066 9\Quadrupole=0.2167807,-0.6503422,0.4335615,0.7509505,-0.3065743,0.531 0022\PG=C03V [C3(N1),3SGV(H1)]\\@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 51.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 11:14:59 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) 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=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-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: "/scratch/webmo-13362/110076/Gau-6343.chk" ------- H3N opt ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. N,0,-0.0148294945,0.025685438,-0.0104860361 H,0,0.0166611396,-0.0288579403,1.0071591229 H,0,0.9551124406,-0.0288579403,-0.3200114346 H,0,-0.4525645109,-0.8415806072,-0.3200114346 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0196 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.0196 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.0196 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7092 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 105.7092 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 105.7092 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -111.7946 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 -0.014829 0.025685 -0.010486 2 1 0 0.016661 -0.028858 1.007159 3 1 0 0.955112 -0.028858 -0.320011 4 1 0 -0.452565 -0.841581 -0.320011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.019592 0.000000 3 H 1.019592 1.625445 0.000000 4 H 1.019592 1.625445 1.625445 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 0.119578 2 1 0 0.000000 0.938451 -0.279016 3 1 0 -0.812723 -0.469226 -0.279016 4 1 0 0.812723 -0.469226 -0.279016 --------------------------------------------------------------------- Rotational constants (GHZ): 292.7297175 292.7297175 189.7961142 Standard basis: 6-31G(d) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A' symmetry. There are 6 symmetry adapted cartesian basis functions of A" symmetry. There are 15 symmetry adapted basis functions of A' symmetry. There are 6 symmetry adapted basis functions of A" symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8758570065 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= 21 RedAO= T EigKep= 2.91D-02 NBF= 15 6 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 15 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/110076/Gau-6343.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) (E) (E) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=907256. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RB3LYP) = -56.5479475023 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 21 NBasis= 21 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 21 NOA= 5 NOB= 5 NVA= 16 NVB= 16 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=886555. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 8.89D-16 1.11D-08 XBig12= 4.64D+00 1.31D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 8.89D-16 1.11D-08 XBig12= 3.03D-01 2.67D-01. 9 vectors produced by pass 2 Test12= 8.89D-16 1.11D-08 XBig12= 1.90D-03 2.35D-02. 9 vectors produced by pass 3 Test12= 8.89D-16 1.11D-08 XBig12= 9.22D-07 5.20D-04. 9 vectors produced by pass 4 Test12= 8.89D-16 1.11D-08 XBig12= 4.11D-10 9.56D-06. 3 vectors produced by pass 5 Test12= 8.89D-16 1.11D-08 XBig12= 2.55D-13 2.91D-07. InvSVY: IOpt=1 It= 1 EMax= 4.44D-16 Solved reduced A of dimension 48 with 9 vectors. Isotropic polarizability for W= 0.000000 8.31 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) (E) (E) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.30613 -0.84537 -0.45215 -0.45215 -0.25254 Alpha virt. eigenvalues -- 0.07853 0.16770 0.16770 0.68310 0.68310 Alpha virt. eigenvalues -- 0.72190 0.91495 0.91495 0.92244 1.15665 Alpha virt. eigenvalues -- 1.67542 1.67542 1.93972 2.40283 2.40283 Alpha virt. eigenvalues -- 3.66813 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.940895 0.315508 0.315508 0.315508 2 H 0.315508 0.450218 -0.030766 -0.030766 3 H 0.315508 -0.030766 0.450218 -0.030766 4 H 0.315508 -0.030766 -0.030766 0.450218 Mulliken charges: 1 1 N -0.887419 2 H 0.295806 3 H 0.295806 4 H 0.295806 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 APT charges: 1 1 N -0.403670 2 H 0.134556 3 H 0.134556 4 H 0.134556 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 N -0.000002 Electronic spatial extent (au): = 26.3183 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.9144 Tot= 1.9144 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1606 YY= -6.1606 ZZ= -8.7848 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8747 YY= 0.8747 ZZ= -1.7495 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.7765 ZZZ= -1.7181 XYY= 0.0000 XXY= -0.7765 XXZ= -0.8832 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.8832 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6426 YYYY= -9.6426 ZZZZ= -9.8215 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.3015 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.2142 XXZZ= -3.2755 YYZZ= -3.2755 XXYZ= 0.3015 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.187585700646D+01 E-N=-1.555948751273D+02 KE= 5.603349431954D+01 Symmetry A' KE= 5.340707502226D+01 Symmetry A" KE= 2.626419297284D+00 Exact polarizability: 9.586 0.000 9.586 0.000 0.000 5.763 Approx polarizability: 11.483 0.000 11.483 0.000 0.000 6.647 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 --- -0.0464 -0.0168 -0.0047 33.0893 33.1029 37.2528 Low frequencies --- 1134.8539 1727.3517 1727.3520 Diagonal vibrational polarizability: 0.1388428 0.1388437 3.2498651 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 -- 1134.8539 1727.3517 1727.3520 Red. masses -- 1.1797 1.0642 1.0642 Frc consts -- 0.8951 1.8707 1.8707 IR Inten -- 155.4416 15.2811 15.2812 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 0.11 -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 -- 3434.5709 3565.8462 3565.8463 Red. masses -- 1.0275 1.0885 1.0885 Frc consts -- 7.1411 8.1550 8.1550 IR Inten -- 0.8031 0.4811 0.4812 Atom AN X Y Z X Y Z X Y Z 1 7 0.00 0.00 -0.04 0.00 0.08 0.00 0.08 0.00 0.00 2 1 0.00 -0.55 0.18 0.00 -0.75 0.31 0.02 0.00 0.00 3 1 0.47 0.27 0.18 -0.34 -0.17 -0.16 -0.56 -0.34 -0.27 4 1 -0.47 0.27 0.18 0.34 -0.17 -0.16 -0.56 0.34 0.27 ------------------- - 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 -- 6.16521 6.16521 9.50884 X -0.65113 0.75897 0.00000 Y 0.75897 0.65113 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 14.04879 14.04879 9.10877 Rotational constants (GHZ): 292.72972 292.72972 189.79611 Zero-point vibrational energy 90651.9 (Joules/Mol) 21.66633 (Kcal/Mol) Vibrational temperatures: 1632.80 2485.27 2485.27 4941.58 5130.45 (Kelvin) 5130.45 Zero-point correction= 0.034528 (Hartree/Particle) Thermal correction to Energy= 0.037386 Thermal correction to Enthalpy= 0.038330 Thermal correction to Gibbs Free Energy= 0.016485 Sum of electronic and zero-point Energies= -56.513420 Sum of electronic and thermal Energies= -56.510562 Sum of electronic and thermal Enthalpies= -56.509618 Sum of electronic and thermal Free Energies= -56.531462 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 23.460 6.279 45.976 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.441 Rotational 0.889 2.981 11.472 Vibrational 21.682 0.318 0.063 Q Log10(Q) Ln(Q) Total Bot 0.261455D-07 -7.582602 -17.459587 Total V=0 0.199027D+09 8.298912 19.108950 Vib (Bot) 0.131982D-15 -15.879485 -36.563865 Vib (V=0) 0.100468D+01 0.002029 0.004673 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.276150D+07 6.441145 14.831285 Rotational 0.717360D+02 1.855737 4.272993 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000112887 -0.000195526 0.000079823 2 1 -0.000029202 0.000050579 -0.000074280 3 1 -0.000079766 0.000050579 -0.000002771 4 1 -0.000003919 0.000094369 -0.000002771 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195526 RMS 0.000083731 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000077746 RMS 0.000066778 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 0.44319 R2 -0.00282 0.44319 R3 -0.00282 -0.00282 0.44319 A1 0.00845 0.00845 -0.00699 0.05559 A2 0.02075 -0.00141 0.02324 -0.04306 0.14690 A3 -0.00141 0.02075 0.02324 -0.04306 -0.02127 D1 -0.01748 -0.01748 -0.01148 -0.02642 -0.00401 A3 D1 A3 0.14690 D1 -0.00401 0.03289 ITU= 0 Eigenvalues --- 0.04917 0.15783 0.16641 0.44279 0.44776 Eigenvalues --- 0.44787 Angle between quadratic step and forces= 40.66 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00051144 RMS(Int)= 0.00000068 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000051 ClnCor: largest displacement from symmetrization is 8.81D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92675 -0.00008 0.00000 -0.00030 -0.00030 1.92645 R2 1.92675 -0.00008 0.00000 -0.00030 -0.00030 1.92645 R3 1.92675 -0.00008 0.00000 -0.00030 -0.00030 1.92645 A1 1.84497 0.00001 0.00000 0.00084 0.00084 1.84582 A2 1.84497 0.00006 0.00000 0.00084 0.00084 1.84582 A3 1.84497 0.00006 0.00000 0.00084 0.00084 1.84582 D1 -1.95118 -0.00007 0.00000 -0.00164 -0.00164 -1.95283 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.000887 0.001800 YES RMS Displacement 0.000511 0.001200 YES Predicted change in Energy=-1.512652D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0196 -DE/DX = -0.0001 ! ! R2 R(1,3) 1.0196 -DE/DX = -0.0001 ! ! R3 R(1,4) 1.0196 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 105.7092 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7092 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 105.7092 -DE/DX = 0.0001 ! ! D1 D(2,1,4,3) -111.7946 -DE/DX = -0.0001 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-10\Freq\RB3LYP\6-31G(d)\H3N1\BESSELMAN\22-Apr-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\H3N opt\\0,1\N,-0.0148294945,0.025685438,-0.0104860361\H,0.01666113 96,-0.0288579403,1.0071591229\H,0.9551124406,-0.0288579403,-0.32001143 46\H,-0.4525645109,-0.8415806072,-0.3200114346\\Version=EM64L-G09RevD. 01\State=1-A1\HF=-56.5479475\RMSD=0.000e+00\RMSF=8.373e-05\ZeroPoint=0 .0345275\Thermal=0.0373856\Dipole=0.3550622,-0.6149857,0.2510669\Dipol eDeriv=-0.3748472,0.0998427,-0.0407601,0.0998427,-0.4901356,0.0705986, -0.0407578,0.0705946,-0.3460272,0.193596,-0.0417749,-0.0570697,-0.0417 749,0.2418335,0.0988476,-0.0076468,0.0132446,-0.031763,-0.0270612,-0.0 0144,0.0703671,0.0792682,0.2418355,-0.0723364,0.0209437,-0.043801,0.18 88948,0.2083119,-0.0566245,0.0274616,-0.1373327,0.0064624,-0.0971079,0 .0274609,-0.0400383,0.1888948\Polar=8.7361459,1.4714194,7.0370971,-0.6 007088,1.0404582,9.1608601\PG=C03V [C3(N1),3SGV(H1)]\NImag=0\\0.541376 65,0.15116246,0.36682927,-0.06171093,0.10688646,0.58501428,-0.05209366 ,-0.02033686,-0.02915739,0.05262478,-0.02033686,-0.02861068,0.05050208 ,0.01656105,0.03350172,0.00162001,-0.00280594,-0.41703582,0.00481630,- 0.00834207,0.44360722,-0.38514048,-0.00942507,0.11937003,0.00058434,0. 00335993,-0.00635449,0.40319196,0.04083440,-0.02861069,-0.03600757,-0. 00056539,-0.00329510,0.00376364,-0.00234463,0.03350172,0.08859277,-0.0 1823815,-0.08398893,0.04558579,-0.00178760,-0.01328602,-0.11912792,0.0 1839460,0.09304004,-0.10414249,-0.12139986,-0.02850154,-0.00111517,0.0 0041582,-0.00008216,-0.01863612,-0.03792472,-0.01505020,0.12389377,-0. 17165933,-0.30960867,-0.12138127,0.00434114,-0.00159559,0.00738497,0.0 0840966,-0.00159559,0.00163121,0.15890825,0.31279991,-0.02850168,-0.08 584266,-0.08398893,-0.02124478,-0.04037225,-0.01328602,0.00611243,0.01 384946,0.00423493,0.04363377,0.11236510,0.09304004\\-0.00011289,0.0001 9553,-0.00007982,0.00002920,-0.00005058,0.00007428,0.00007977,-0.00005 058,0.00000277,0.00000392,-0.00009437,0.00000277\\\@ THERE ONCE WAS A GIRL NAMED IRENE, WHO LIVED ON DISTILLED KEROSENE, BUT SHE STARTED ABSORBIN' A NEW HYDROCARBON, AND SINCE THEN HAS NEVER BENZENE. Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 11:15:01 2017.