Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/yf1411/Documents/Gau-3099.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= 3123. 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_YF.chk -------------------------------------------- # opt hf/6-31g(d,p) nosymm geom=connectivity -------------------------------------------- 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 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; 1/18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/18=20,19=15/3(-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 -0.29038 -0.00001 H 0.24954 -1.22756 0.00003 H 0.24956 0.17818 0.81163 H 0.24951 0.17823 -0.81166 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) 1.018 estimate D2E/DX2 ! ! A1 A(2,1,3) 105.7413 estimate D2E/DX2 ! ! A2 A(2,1,4) 105.7486 estimate D2E/DX2 ! ! A3 A(3,1,4) 105.7479 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -111.8631 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 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 -0.147888 -0.290381 -0.000005 2 1 0 0.249542 -1.227561 0.000033 3 1 0 0.249560 0.178175 0.811633 4 1 0 0.249512 0.178230 -0.811660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.017967 0.000000 3 H 1.017972 1.623203 0.000000 4 H 1.017992 1.623297 1.623293 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): 293.7476419 293.7133170 190.3064523 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 11.8944644829 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.18D-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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=960784. 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(RHF) = -56.1947452626 A.U. after 10 cycles NFock= 10 Conv=0.22D-08 -V/T= 2.0029 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.54158 -1.13462 -0.61678 -0.61676 -0.42351 Alpha virt. eigenvalues -- 0.21979 0.32090 0.32090 0.89283 0.89286 Alpha virt. eigenvalues -- 0.96233 1.15340 1.15348 1.15348 1.35801 Alpha virt. eigenvalues -- 1.68972 1.68975 2.12572 2.39812 2.55581 Alpha virt. eigenvalues -- 2.55588 2.67430 2.67433 3.12012 3.28734 Alpha virt. eigenvalues -- 3.28739 3.57621 3.81171 3.81176 4.31093 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.731197 0.351033 0.351032 0.351030 2 H 0.351033 0.446048 -0.029259 -0.029252 3 H 0.351032 -0.029259 0.446051 -0.029252 4 H 0.351030 -0.029252 -0.029252 0.446040 Mulliken charges: 1 1 N -0.784292 2 H 0.261430 3 H 0.261428 4 H 0.261433 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 29.3648 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9418 Y= 0.0000 Z= 0.0000 Tot= 1.9418 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.9117 YY= -6.1230 ZZ= -6.1229 XY= -0.5639 XZ= 0.0001 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8591 YY= 0.9295 ZZ= 0.9297 XY= -0.5639 XZ= 0.0001 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5213 YYY= 4.4606 ZZZ= 0.0000 XYY= 1.3091 XXY= 2.5878 XXZ= 0.0001 XZZ= 1.1454 YZZ= 2.6515 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.0497 YYYY= -11.5394 ZZZZ= -9.4561 XXXY= -0.7322 XXXZ= 0.0000 YYYX= -1.3752 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -4.0605 XXZZ= -3.3091 YYZZ= -4.1756 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0027 N-N= 1.189446448293D+01 E-N=-1.555424046084D+02 KE= 5.603049661966D+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 0.020158667 0.000006877 -0.000002862 2 1 -0.006717601 0.012044056 -0.000010682 3 1 -0.006720050 -0.006015389 -0.010438406 4 1 -0.006721016 -0.006035544 0.010451950 ------------------------------------------------------------------- Cartesian Forces: Max 0.020158667 RMS 0.009026373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013735509 RMS 0.009060297 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 0.44664 R2 0.00000 0.44663 R3 0.00000 0.00000 0.44660 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 0.00790 ITU= 0 Eigenvalues --- 0.06638 0.16000 0.16000 0.44660 0.44663 Eigenvalues --- 0.44664 RFO step: Lambda=-1.37268547D-03 EMin= 6.63755660D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01659548 RMS(Int)= 0.00032969 Iteration 2 RMS(Cart)= 0.00025921 RMS(Int)= 0.00015974 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015974 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92368 -0.01371 0.00000 -0.03060 -0.03060 1.89307 R2 1.92369 -0.01372 0.00000 -0.03061 -0.03061 1.89307 R3 1.92373 -0.01374 0.00000 -0.03066 -0.03066 1.89306 A1 1.84553 0.00042 0.00000 0.01403 0.01374 1.85927 A2 1.84566 0.00174 0.00000 0.01502 0.01491 1.86057 A3 1.84565 0.00174 0.00000 0.01504 0.01492 1.86057 D1 -1.95238 -0.00191 0.00000 -0.02824 -0.02850 -1.98088 Item Value Threshold Converged? Maximum Force 0.013736 0.000450 NO RMS Force 0.009060 0.000300 NO Maximum Displacement 0.026140 0.001800 NO RMS Displacement 0.016720 0.001200 NO Predicted change in Energy=-6.903818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.134056 -0.290281 -0.000173 2 1 0 0.244959 -1.217586 0.000315 3 1 0 0.244976 0.172942 0.803137 4 1 0 0.244847 0.173388 -0.803279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.001772 0.000000 3 H 1.001772 1.605644 0.000000 4 H 1.001767 1.606416 1.606416 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): 305.1298036 304.8228907 194.3815745 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 12.0814884275 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 1 integral format. Two-electron integral symmetry is turned off. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 2.13D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "NH3_OPT_YF.chk" B after Tr= 0.015708 0.000111 -0.000186 Rot= 1.000000 0.000000 0.000037 0.000022 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= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 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=960784. 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(RHF) = -56.1954839816 A.U. after 9 cycles NFock= 9 Conv=0.17D-08 -V/T= 2.0015 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 0.003537309 -0.000063744 0.000110179 2 1 -0.001196095 -0.000713115 -0.000101451 3 1 -0.001196045 0.000444483 0.000566944 4 1 -0.001145169 0.000332376 -0.000575672 ------------------------------------------------------------------- Cartesian Forces: Max 0.003537309 RMS 0.001230888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001807551 RMS 0.001051215 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= -7.39D-04 DEPred=-6.90D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 6.53D-02 DXNew= 5.0454D-01 1.9579D-01 Trust test= 1.07D+00 RLast= 6.53D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.45984 R2 0.01320 0.45984 R3 0.01294 0.01295 0.45929 A1 0.02224 0.02225 0.02228 0.15646 A2 0.02072 0.02073 0.02077 -0.00385 0.15590 A3 0.02072 0.02073 0.02076 -0.00385 -0.00410 D1 -0.00112 -0.00112 -0.00112 0.00036 0.00037 A3 D1 A3 0.15589 D1 0.00037 0.00788 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05653 0.15600 0.16000 0.44661 0.44664 Eigenvalues --- 0.49079 RFO step: Lambda=-9.96772397D-05 EMin= 5.65334935D-02 Quartic linear search produced a step of 0.06032. Iteration 1 RMS(Cart)= 0.00985722 RMS(Int)= 0.00023406 Iteration 2 RMS(Cart)= 0.00012667 RMS(Int)= 0.00018950 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00018950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89307 0.00021 -0.00185 0.00027 -0.00158 1.89150 R2 1.89307 0.00021 -0.00185 0.00027 -0.00158 1.89149 R3 1.89306 0.00018 -0.00185 0.00021 -0.00164 1.89142 A1 1.85927 0.00044 0.00083 0.01464 0.01512 1.87439 A2 1.86057 0.00144 0.00090 0.01426 0.01501 1.87558 A3 1.86057 0.00144 0.00090 0.01426 0.01501 1.87558 D1 -1.98088 -0.00181 -0.00172 -0.02963 -0.03165 -2.01253 Item Value Threshold Converged? Maximum Force 0.001808 0.000450 NO RMS Force 0.001051 0.000300 NO Maximum Displacement 0.018754 0.001800 NO RMS Displacement 0.009822 0.001200 NO Predicted change in Energy=-5.527777D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 7 0 -0.124131 -0.290286 -0.000164 2 1 0 0.241651 -1.221992 0.000278 3 1 0 0.241667 0.175177 0.806934 4 1 0 0.241540 0.175564 -0.807049 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 N 0.000000 2 H 1.000936 0.000000 3 H 1.000936 1.613312 0.000000 4 H 1.000897 1.613983 1.613983 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): 307.3687754 307.0970699 192.5548377 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 12.0862217713 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 1 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 Initial guess from the checkpoint file: "NH3_OPT_YF.chk" B after Tr= 0.011252 -0.000006 0.000010 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=960784. 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(RHF) = -56.1955434221 A.U. after 8 cycles NFock= 8 Conv=0.73D-08 -V/T= 2.0016 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 0.000415619 -0.000073674 0.000126944 2 1 -0.000157774 -0.000155117 -0.000091104 3 1 -0.000157622 0.000156649 0.000088987 4 1 -0.000100223 0.000072143 -0.000124827 ------------------------------------------------------------------- Cartesian Forces: Max 0.000415619 RMS 0.000168243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000279057 RMS 0.000146442 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= -5.94D-05 DEPred=-5.53D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-02 DXNew= 5.0454D-01 1.2329D-01 Trust test= 1.08D+00 RLast= 4.11D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.46192 R2 0.01529 0.46193 R3 0.01516 0.01516 0.46164 A1 0.03326 0.03327 0.03372 0.11772 A2 0.02339 0.02339 0.02344 -0.04119 0.13238 A3 0.02339 0.02339 0.02344 -0.04120 -0.02762 D1 0.00966 0.00967 0.01019 0.00270 -0.01533 A3 D1 A3 0.13238 D1 -0.01534 0.03354 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04959 0.15903 0.16000 0.44662 0.44664 Eigenvalues --- 0.49579 RFO step: Lambda=-2.19680167D-07 EMin= 4.95922629D-02 Quartic linear search produced a step of 0.16091. Iteration 1 RMS(Cart)= 0.00165491 RMS(Int)= 0.00003348 Iteration 2 RMS(Cart)= 0.00000336 RMS(Int)= 0.00003328 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003328 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89150 0.00009 -0.00025 0.00013 -0.00013 1.89137 R2 1.89149 0.00009 -0.00025 0.00013 -0.00013 1.89137 R3 1.89142 0.00010 -0.00026 0.00017 -0.00010 1.89132 A1 1.87439 0.00014 0.00243 0.00088 0.00325 1.87765 A2 1.87558 0.00012 0.00242 -0.00044 0.00195 1.87753 A3 1.87558 0.00012 0.00242 -0.00044 0.00195 1.87753 D1 -2.01253 -0.00028 -0.00509 -0.00058 -0.00573 -2.01826 Item Value Threshold Converged? Maximum Force 0.000279 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.002983 0.001800 NO RMS Displacement 0.001654 0.001200 NO Predicted change in Energy=-1.181597D-06 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 1.000869 1.615129 0.000000 4 H 1.000844 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): 307.5655905 307.5298405 192.2423466 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 12.0861105770 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 1 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 Initial guess from the checkpoint file: "NH3_OPT_YF.chk" B after Tr= 0.001766 -0.000118 0.000204 Rot= 1.000000 0.000000 -0.000038 -0.000022 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=960784. 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(RHF) = -56.1955446515 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0016 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 -0.000003214 -0.000005514 0.000009584 2 1 -0.000000362 0.000006101 0.000009375 3 1 -0.000000370 -0.000011179 -0.000000619 4 1 0.000003946 0.000010592 -0.000018340 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018340 RMS 0.000008403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021165 RMS 0.000010562 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= -1.23D-06 DEPred=-1.18D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.14D-03 DXNew= 5.0454D-01 2.1433D-02 Trust test= 1.04D+00 RLast= 7.14D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.45929 R2 0.01265 0.45929 R3 0.01170 0.01171 0.45747 A1 0.00890 0.00890 0.00782 0.10696 A2 0.01438 0.01438 0.01303 -0.04851 0.12716 A3 0.01438 0.01438 0.01303 -0.04851 -0.03284 D1 -0.01192 -0.01192 -0.00847 0.00122 -0.01560 A3 D1 A3 0.12716 D1 -0.01559 0.04000 ITU= 1 1 1 0 Eigenvalues --- 0.04776 0.15806 0.16000 0.44664 0.44665 Eigenvalues --- 0.48663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99293 0.00707 Iteration 1 RMS(Cart)= 0.00004918 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.89137 -0.00001 0.00000 -0.00001 -0.00001 1.89136 R2 1.89137 -0.00001 0.00000 -0.00001 -0.00001 1.89136 R3 1.89132 0.00002 0.00000 0.00005 0.00005 1.89137 A1 1.87765 -0.00001 -0.00002 -0.00006 -0.00008 1.87756 A2 1.87753 0.00001 -0.00001 0.00006 0.00004 1.87757 A3 1.87753 0.00001 -0.00001 0.00006 0.00004 1.87757 D1 -2.01826 0.00000 0.00004 0.00002 0.00006 -2.01820 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000074 0.001800 YES RMS Displacement 0.000049 0.001200 YES Predicted change in Energy=-1.462164D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0009 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0009 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0008 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.5812 -DE/DX = 0.0 ! ! A2 A(2,1,4) 107.5746 -DE/DX = 0.0 ! ! A3 A(3,1,4) 107.5746 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -115.6375 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.000869 1.615129 0.000000 4 H 1.000844 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): 307.5655905 307.5298405 192.2423466 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -15.53381 -1.13952 -0.62590 -0.62589 -0.41833 Alpha virt. eigenvalues -- 0.22431 0.32584 0.32585 0.89449 0.89452 Alpha virt. eigenvalues -- 0.96320 1.15913 1.16507 1.16508 1.34545 Alpha virt. eigenvalues -- 1.69634 1.69636 2.16837 2.40014 2.55599 Alpha virt. eigenvalues -- 2.55606 2.72624 2.72627 3.10165 3.33722 Alpha virt. eigenvalues -- 3.33728 3.63789 3.83382 3.83388 4.33635 Condensed to atoms (all electrons): 1 2 3 4 1 N 6.718166 0.358020 0.358020 0.358023 2 H 0.358020 0.435716 -0.028904 -0.028911 3 H 0.358020 -0.028904 0.435716 -0.028911 4 H 0.358023 -0.028911 -0.028911 0.435724 Mulliken charges: 1 1 N -0.792229 2 H 0.264078 3 H 0.264078 4 H 0.264074 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 N 0.000000 Electronic spatial extent (au): = 28.8829 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.8384 Y= 0.0000 Z= -0.0001 Tot= 1.8384 Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.8717 YY= -6.0274 ZZ= -6.0276 XY= -0.5338 XZ= 0.0001 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8961 YY= 0.9481 ZZ= 0.9480 XY= -0.5338 XZ= 0.0001 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.0432 YYY= 4.3720 ZZZ= -0.0003 XYY= 1.1514 XXY= 2.5762 XXZ= -0.0001 XZZ= 0.9963 YZZ= 2.6293 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -9.6484 YYYY= -11.1758 ZZZZ= -9.1471 XXXY= -0.5933 XXXZ= 0.0000 YYYX= -1.2263 YYYZ= 0.0002 ZZZX= 0.0001 ZZZY= 0.0001 XXYY= -3.9657 XXZZ= -3.2176 YYZZ= -4.0678 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0240 N-N= 1.208611057701D+01 E-N=-1.559838629229D+02 KE= 5.610744648746D+01 1\1\GINC-CH-MACTEACH02\FOpt\RHF\6-31G(d,p)\H3N1\YF1411\24-Jan-2014\0\\ # opt hf/6-31g(d,p) nosymm geom=connectivity\\NH3 OPTIMIZATION\\0,1\N, -0.1225529713,-0.2903915236,0.000018133\H,0.2410970523,-1.2228602732,- 0.0000353866\H,0.2411138585,0.1758826504,0.8075292439\H,0.2410681606,0 .1758318264,-0.8075119803\\Version=EM64M-G09RevD.01\HF=-56.1955447\RMS D=1.294e-09\RMSF=8.403e-06\Dipole=0.723281,0.000014,-0.0000392\Quadrup ole=-1.4096891,0.7049112,0.7047779,-0.396902,0.0000548,0.0001504\PG=C0 1 [X(H3N1)]\\@ ... A MOLECULAR SYSTEM ... (PASSES) ... FROM ONE STATE OF EQUILIBRIUM TO ANOTHER ... BY MEANS OF ALL POSSIBLE INTERMEDIATE PATHS, BUT THE PATH MOST ECONOMICAL OF ENERGY WILL BE THE MORE OFTEN TRAVELED. -- HENRY EYRING, 1945 Job cpu time: 0 days 0 hours 0 minutes 21.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 18:35:09 2014.