Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Gau-5011.inp" -scrdir="/Users/yf1411/Documents/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 5035. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64M-G09RevD.01 24-Apr-2013 31-Jan-2014 ****************************************** %chk=NH3_OPT_DTF_YFnew.chk ----------------------------------------------- # opt b3lyp/6-31g(d,p) nosymm geom=connectivity ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- NH3 OPTIMIZATION ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 N -0.14789 -0.29041 0.00004 H 0.24954 -1.22766 -0.00005 H 0.24956 0.17829 0.81168 H 0.24952 0.17824 -0.81167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.018 estimate D2E/DX2 ! ! R2 R(1,3) 1.018 estimate D2E/DX2 ! ! R3 R(1,4) 1.0181 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7548 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7439 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7431 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -111.8742 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 -0.147893 -0.290410 0.000044 2 1 0 0.249542 -1.227656 -0.000047 3 1 0 0.249560 0.178293 0.811675 4 1 0 0.249517 0.178237 -0.811673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018030 0.000000 3 H 1.018035 1.623449 0.000000 4 H 1.018061 1.623352 1.623348 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7136443 293.6769403 190.2786814 Standard basis: 6-31G(d,p) (6D, 7F) 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.8936918346 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.19D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=989911. 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) = -56.5577685436 A.U. after 10 cycles NFock= 10 Conv=0.37D-09 -V/T= 2.0091 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.30570 -0.84463 -0.45030 -0.45026 -0.25317 Alpha virt. eigenvalues -- 0.07984 0.16920 0.16921 0.67851 0.67855 Alpha virt. eigenvalues -- 0.71437 0.87551 0.87553 0.88544 1.13369 Alpha virt. eigenvalues -- 1.41877 1.41882 1.83050 2.09371 2.24206 Alpha virt. eigenvalues -- 2.24212 2.34630 2.34639 2.79241 2.95056 Alpha virt. eigenvalues -- 2.95059 3.19836 3.42884 3.42885 3.90457 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.703174 0.337956 0.337955 0.337948 2 H 0.337956 0.487751 -0.032357 -0.032367 3 H 0.337955 -0.032357 0.487754 -0.032368 4 H 0.337948 -0.032367 -0.032368 0.487786 Mulliken charges: 1 1 N -0.717034 2 H 0.239018 3 H 0.239016 4 H 0.239001 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 29.3586 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8463 Y= 0.0001 Z= -0.0001 Tot= 1.8463 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.8286 YY= -6.1589 ZZ= -6.1592 XY= -0.5362 XZ= 0.0001 YZ= 0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.7797 YY= 0.8900 ZZ= 0.8897 XY= -0.5362 XZ= 0.0001 YZ= 0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.3684 YYY= 4.5965 ZZZ= -0.0006 XYY= 1.1817 XXY= 2.5638 XXZ= -0.0003 XZZ= 1.0260 YZZ= 2.5578 YYZ= -0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.9416 YYYY= -11.9400 ZZZZ= -9.7172 XXXY= -0.6878 XXXZ= 0.0002 YYYX= -1.2287 YYYZ= 0.0004 ZZZX= 0.0001 ZZZY= 0.0002 XXYY= -4.0721 XXZZ= -3.3276 YYZZ= -4.2051 XXYZ= 0.0001 YYXZ= 0.0000 ZZXY= -0.0084 N-N= 1.189369183463D+01 E-N=-1.556667458555D+02 KE= 5.604550755757D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 7 0.000055927 0.000016479 -0.000030468 2 1 -0.000008873 0.000061181 0.000012776 3 1 -0.000016072 -0.000041098 -0.000046468 4 1 -0.000030983 -0.000036563 0.000064160 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064160 RMS 0.000039616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000079395 RMS 0.000045294 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.44654 R2 0.00000 0.44653 R3 0.00000 0.00000 0.44649 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 0.00789 ITU= 0 Eigenvalues --- 0.06637 0.16000 0.16000 0.44649 0.44653 Eigenvalues --- 0.44654 RFO step: Lambda=-3.79767968D-08 EMin= 6.63735890D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013925 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92380 -0.00006 0.00000 -0.00014 -0.00014 1.92366 R2 1.92381 -0.00006 0.00000 -0.00014 -0.00014 1.92367 R3 1.92386 -0.00008 0.00000 -0.00018 -0.00018 1.92368 A1 1.84577 -0.00002 0.00000 -0.00020 -0.00020 1.84557 A2 1.84558 0.00000 0.00000 -0.00002 -0.00002 1.84556 A3 1.84556 0.00000 0.00000 -0.00002 -0.00002 1.84554 D1 -1.95257 0.00002 0.00000 0.00024 0.00024 -1.95233 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000216 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-1.898827D-08 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) 1.0181 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 105.7548 -DE/DX = 0.0 ! ! A2 A(2,1,4) 105.7439 -DE/DX = 0.0 ! ! A3 A(3,1,4) 105.7431 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -111.8742 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.147893 -0.290410 0.000044 2 1 0 0.249542 -1.227656 -0.000047 3 1 0 0.249560 0.178293 0.811675 4 1 0 0.249517 0.178237 -0.811673 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.018030 0.000000 3 H 1.018035 1.623449 0.000000 4 H 1.018061 1.623352 1.623348 0.000000 Symmetry turned off by external request. Stoichiometry H3N Framework group C1[X(H3N)] Deg. of freedom 6 Full point group C1 NOp 1 Rotational constants (GHZ): 293.7136443 293.6769403 190.2786814 1\1\GINC-CH-MACTEACH02\FOpt\RB3LYP\6-31G(d,p)\H3N1\YF1411\31-Jan-2014\ 0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\NH3 OPTIMIZATION\\ 0,1\N,-0.147893,-0.29041,0.000044\H,0.249542,-1.227656,-0.000047\H,0.2 4956,0.178293,0.811675\H,0.249517,0.178237,-0.811673\\Version=EM64M-G0 9RevD.01\HF=-56.5577685\RMSD=3.654e-10\RMSF=3.962e-05\Dipole=0.7264,0. 0000281,-0.0000582\Quadrupole=-1.3231733,0.6616836,0.6614897,-0.398621 7,0.0000643,0.0002032\PG=C01 [X(H3N1)]\\@ LIFE IS SO UNCERTAIN - EAT DESSERT FIRST. Job cpu time: 0 days 0 hours 0 minutes 8.6 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 31 11:18:26 2014.