Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Gau-3135.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= 3159. 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 24-Jan-2014 ****************************************** %chk=NH3_OPT_DTF_YF.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 -0.12255 -0.29039 0.00002 H 0.2411 -1.22286 -0.00004 H 0.24111 0.17588 0.80753 H 0.24107 0.17583 -0.80751 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0009 estimate D2E/DX2 ! ! R2 R(1,3) 1.0009 estimate D2E/DX2 ! ! R3 R(1,4) 1.0008 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.5812 estimate D2E/DX2 ! ! A2 A(2,1,4) 107.5746 estimate D2E/DX2 ! ! A3 A(3,1,4) 107.5745 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -115.6375 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 -0.122553 -0.290392 0.000018 2 1 0 0.241097 -1.222860 -0.000035 3 1 0 0.241114 0.175883 0.807529 4 1 0 0.241068 0.175832 -0.807512 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000869 0.000000 3 H 1.000870 1.615129 0.000000 4 H 1.000845 1.615041 1.615041 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): 307.5655854 307.5299147 192.2423749 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 12.0861113384 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= 2.14D-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) = -56.5570602587 A.U. after 10 cycles NFock= 10 Conv=0.41D-09 -V/T= 2.0079 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.29892 -0.84767 -0.45679 -0.45678 -0.24823 Alpha virt. eigenvalues -- 0.08517 0.17567 0.17567 0.68012 0.68015 Alpha virt. eigenvalues -- 0.71555 0.88646 0.88647 0.88991 1.12431 Alpha virt. eigenvalues -- 1.42483 1.42486 1.87031 2.09489 2.24239 Alpha virt. eigenvalues -- 2.24245 2.39605 2.39608 2.77384 2.99916 Alpha virt. eigenvalues -- 2.99922 3.25645 3.44621 3.44627 3.92996 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.682224 0.347697 0.347697 0.347699 2 H 0.347697 0.475778 -0.032621 -0.032628 3 H 0.347697 -0.032621 0.475778 -0.032628 4 H 0.347699 -0.032628 -0.032628 0.475786 Mulliken charges: 1 1 N -0.725317 2 H 0.241774 3 H 0.241773 4 H 0.241771 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 28.8781 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.7556 Y= 0.0000 Z= -0.0001 Tot= 1.7556 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7896 YY= -6.0652 ZZ= -6.0654 XY= -0.5098 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8162 YY= 0.9082 ZZ= 0.9080 XY= -0.5098 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.9158 YYY= 4.5064 ZZZ= -0.0003 XYY= 1.0398 XXY= 2.5524 XXZ= -0.0001 XZZ= 0.8917 YZZ= 2.5387 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.5447 YYYY= -11.5729 ZZZZ= -9.4072 XXXY= -0.5563 XXXZ= 0.0000 YYYX= -1.0967 YYYZ= 0.0001 ZZZX= 0.0000 ZZZY= 0.0001 XXYY= -3.9759 XXZZ= -3.2347 YYZZ= -4.0987 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0178 N-N= 1.208611133837D+01 E-N=-1.560979494256D+02 KE= 5.611389316859D+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 -0.017057795 -0.000011662 0.000011784 2 1 0.005686949 -0.011865250 0.000007701 3 1 0.005683316 0.005928391 0.010281320 4 1 0.005687530 0.005948522 -0.010300805 ------------------------------------------------------------------- Cartesian Forces: Max 0.017057795 RMS 0.008221340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013149044 RMS 0.008629836 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 0.47536 R2 0.00000 0.47536 R3 0.00000 0.00000 0.47540 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 0.01017 ITU= 0 Eigenvalues --- 0.06255 0.16000 0.16000 0.47536 0.47536 Eigenvalues --- 0.47540 RFO step: Lambda=-1.13653644D-03 EMin= 6.25535096D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01530550 RMS(Int)= 0.00019229 Iteration 2 RMS(Cart)= 0.00013587 RMS(Int)= 0.00008126 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00008126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89137 0.01312 0.00000 0.02753 0.02753 1.91890 R2 1.89137 0.01312 0.00000 0.02754 0.02754 1.91891 R3 1.89132 0.01315 0.00000 0.02759 0.02759 1.91891 A1 1.87765 -0.00021 0.00000 -0.00920 -0.00935 1.86830 A2 1.87753 -0.00107 0.00000 -0.01005 -0.01011 1.86742 A3 1.87753 -0.00107 0.00000 -0.01006 -0.01012 1.86741 D1 -2.01826 0.00133 0.00000 0.02082 0.02069 -1.99756 Item Value Threshold Converged? Maximum Force 0.013149 0.000450 NO RMS Force 0.008630 0.000300 NO Maximum Displacement 0.019792 0.001800 NO RMS Displacement 0.015252 0.001200 NO Predicted change in Energy=-5.695729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.133026 -0.290461 0.000132 2 1 0 0.244570 -1.233083 -0.000219 3 1 0 0.244589 0.181155 0.816288 4 1 0 0.244593 0.180851 -0.816201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.015439 0.000000 3 H 1.015443 1.633019 0.000000 4 H 1.015446 1.632494 1.632488 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): 297.7701663 297.5669300 188.1207672 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 11.9160768944 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= 2.20D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "NH3_OPT_DTF_YF.chk" B after Tr= -0.011890 -0.000077 0.000128 Rot= 1.000000 0.000000 -0.000023 -0.000014 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -56.5576846863 A.U. after 8 cycles NFock= 8 Conv=0.55D-09 -V/T= 2.0091 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 -0.004511475 0.000034747 -0.000063089 2 1 0.001517609 -0.000155741 0.000059498 3 1 0.001512013 0.000027185 0.000165357 4 1 0.001481852 0.000093810 -0.000161767 ------------------------------------------------------------------- Cartesian Forces: Max 0.004511475 RMS 0.001506504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001812672 RMS 0.001146619 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= -6.24D-04 DEPred=-5.70D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-02 DXNew= 5.0454D-01 1.6426D-01 Trust test= 1.10D+00 RLast= 5.48D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47726 R2 0.00190 0.47725 R3 0.00171 0.00171 0.47692 A1 0.01923 0.01924 0.01927 0.15805 A2 0.02345 0.02345 0.02349 -0.00207 0.15784 A3 0.02344 0.02345 0.02349 -0.00207 -0.00216 D1 -0.00843 -0.00843 -0.00844 0.00020 0.00011 A3 D1 A3 0.15784 D1 0.00011 0.01037 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05697 0.15591 0.16000 0.47536 0.47538 Eigenvalues --- 0.48896 RFO step: Lambda=-1.13514675D-04 EMin= 5.69660125D-02 Quartic linear search produced a step of 0.13642. Iteration 1 RMS(Cart)= 0.01051335 RMS(Int)= 0.00030046 Iteration 2 RMS(Cart)= 0.00018016 RMS(Int)= 0.00023190 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023190 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91890 0.00071 0.00376 0.00077 0.00453 1.92343 R2 1.91891 0.00071 0.00376 0.00077 0.00453 1.92344 R3 1.91891 0.00073 0.00376 0.00081 0.00457 1.92349 A1 1.86830 -0.00037 -0.00128 -0.01518 -0.01688 1.85142 A2 1.86742 -0.00146 -0.00138 -0.01539 -0.01694 1.85049 A3 1.86741 -0.00146 -0.00138 -0.01539 -0.01694 1.85047 D1 -1.99756 0.00181 0.00282 0.03204 0.03449 -1.96308 Item Value Threshold Converged? Maximum Force 0.001813 0.000450 NO RMS Force 0.001147 0.000300 NO Maximum Displacement 0.021843 0.001800 NO RMS Displacement 0.010583 0.001200 NO Predicted change in Energy=-6.036498D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.144585 -0.290471 0.000149 2 1 0 0.248422 -1.229370 -0.000233 3 1 0 0.248440 0.179311 0.813065 4 1 0 0.248449 0.178993 -0.812981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017834 0.000000 3 H 1.017840 1.626603 0.000000 4 H 1.017867 1.626053 1.626047 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): 294.4832253 294.2760738 189.6120261 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 11.8940728883 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 Initial guess from the checkpoint file: "NH3_OPT_DTF_YF.chk" B after Tr= -0.013107 -0.000011 0.000019 Rot= 1.000000 0.000000 -0.000002 -0.000002 Ang= 0.00 deg. 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) = -56.5577637653 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0092 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 -0.000719252 0.000046991 -0.000083466 2 1 0.000257917 0.000358916 0.000064152 3 1 0.000250932 -0.000234411 -0.000278183 4 1 0.000210403 -0.000171495 0.000297498 ------------------------------------------------------------------- Cartesian Forces: Max 0.000719252 RMS 0.000300478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000491984 RMS 0.000313620 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= -7.91D-05 DEPred=-6.04D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-02 DXNew= 5.0454D-01 1.3780D-01 Trust test= 1.31D+00 RLast= 4.59D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.49105 R2 0.01569 0.49104 R3 0.01564 0.01564 0.49099 A1 0.04522 0.04524 0.04554 0.12532 A2 0.03247 0.03248 0.03261 -0.03430 0.13426 A3 0.03246 0.03247 0.03260 -0.03431 -0.02575 D1 0.01270 0.01271 0.01291 0.00364 -0.00824 A3 D1 A3 0.13425 D1 -0.00825 0.02693 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04283 0.15218 0.16000 0.47536 0.47539 Eigenvalues --- 0.52987 RFO step: Lambda=-1.52774848D-06 EMin= 4.28261120D-02 Quartic linear search produced a step of 0.27226. Iteration 1 RMS(Cart)= 0.00340669 RMS(Int)= 0.00007981 Iteration 2 RMS(Cart)= 0.00001529 RMS(Int)= 0.00007813 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92343 -0.00023 0.00123 -0.00086 0.00037 1.92380 R2 1.92344 -0.00023 0.00123 -0.00086 0.00037 1.92381 R3 1.92349 -0.00023 0.00125 -0.00088 0.00037 1.92386 A1 1.85142 -0.00016 -0.00459 -0.00092 -0.00565 1.84577 A2 1.85049 -0.00036 -0.00461 -0.00025 -0.00491 1.84558 A3 1.85047 -0.00036 -0.00461 -0.00024 -0.00491 1.84557 D1 -1.96308 0.00049 0.00939 0.00124 0.01050 -1.95257 Item Value Threshold Converged? Maximum Force 0.000492 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.006251 0.001800 NO RMS Displacement 0.003413 0.001200 NO Predicted change in Energy=-4.897520D-06 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 1.623448 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): 293.7137153 293.6770236 190.2787604 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 11.8936937483 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 Initial guess from the checkpoint file: "NH3_OPT_DTF_YF.chk" B after Tr= -0.003736 0.000068 -0.000116 Rot= 1.000000 0.000000 0.000023 0.000013 Ang= 0.00 deg. 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. SCF Done: E(RB3LYP) = -56.5577685437 A.U. after 7 cycles NFock= 7 Conv=0.19D-08 -V/T= 2.0091 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 0.000055818 0.000016116 -0.000030205 2 1 -0.000008939 0.000061257 0.000012742 3 1 -0.000016048 -0.000041000 -0.000046380 4 1 -0.000030830 -0.000036373 0.000063843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000063843 RMS 0.000039498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078995 RMS 0.000045184 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= -4.78D-06 DEPred=-4.90D-06 R= 9.76D-01 TightC=F SS= 1.41D+00 RLast= 1.38D-02 DXNew= 5.0454D-01 4.1447D-02 Trust test= 9.76D-01 RLast= 1.38D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.47583 R2 0.00047 0.47582 R3 0.00029 0.00028 0.47554 A1 0.01808 0.01809 0.01814 0.11216 A2 0.02012 0.02012 0.01955 -0.04447 0.12964 A3 0.02012 0.02012 0.01955 -0.04447 -0.03035 D1 -0.00457 -0.00456 -0.00344 0.00281 -0.01392 A3 D1 A3 0.12965 D1 -0.01392 0.03426 ITU= 1 1 1 0 Eigenvalues --- 0.04492 0.15323 0.16000 0.47536 0.47539 Eigenvalues --- 0.48194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.13145643D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.01756 -0.01756 Iteration 1 RMS(Cart)= 0.00011440 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92380 -0.00006 0.00001 -0.00013 -0.00012 1.92368 R2 1.92381 -0.00006 0.00001 -0.00013 -0.00012 1.92369 R3 1.92386 -0.00008 0.00001 -0.00017 -0.00016 1.92370 A1 1.84577 -0.00002 -0.00010 -0.00006 -0.00016 1.84561 A2 1.84558 0.00000 -0.00009 0.00010 0.00002 1.84559 A3 1.84557 0.00000 -0.00009 0.00010 0.00002 1.84558 D1 -1.95257 0.00002 0.00018 -0.00001 0.00017 -1.95240 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.000177 0.001800 YES RMS Displacement 0.000114 0.001200 YES Predicted change in Energy=-1.651630D-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 1.623448 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): 293.7137153 293.6770236 190.2787604 ********************************************************************** 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 0.337956 0.337948 2 H 0.337956 0.487751 -0.032358 -0.032367 3 H 0.337956 -0.032358 0.487754 -0.032368 4 H 0.337948 -0.032367 -0.032368 0.487785 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= 1.189369374826D+01 E-N=-1.556667500972D+02 KE= 5.604550836039D+01 1\1\GINC-CH-MACTEACH02\FOpt\RB3LYP\6-31G(d,p)\H3N1\YF1411\24-Jan-2014\ 0\\# opt b3lyp/6-31g(d,p) nosymm geom=connectivity\\NH3 OPTIMIZATION\\ 0,1\N,-0.1478930377,-0.2904099391,0.0000439932\H,0.249541706,-1.227656 1839,-0.0000465761\H,0.2495599563,0.1782925849,0.8116751014\H,0.249517 3754,0.1782365381,-0.8116725185\\Version=EM64M-G09RevD.01\HF=-56.55776 85\RMSD=1.939e-09\RMSF=3.950e-05\Dipole=0.7264002,0.0000277,-0.0000578 \Quadrupole=-1.323173,0.6616834,0.6614896,-0.3986212,0.000064,0.000202 6\PG=C01 [X(H3N1)]\\@ ERWIN WITH HIS PSI CAN DO CALCULATIONS QUITE A FEW. BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 28.2 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 18:38:04 2014.