Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/200572/Gau-31103.inp" -scrdir="/scratch/webmo-13362/200572/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 31104. 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. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 18-Jan-2018 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=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=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=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; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------- BH4(-1) ------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 B H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 1 B4 2 A3 3 D2 0 Variables: B1 1.12 B2 1.12 B3 1.12 B4 1.12 A1 109.47119 A2 109.4712 A3 109.47123 D1 120.00001 D2 -119.99997 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.12 estimate D2E/DX2 ! ! R2 R(1,3) 1.12 estimate D2E/DX2 ! ! R3 R(1,4) 1.12 estimate D2E/DX2 ! ! R4 R(1,5) 1.12 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(2,1,5) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.120000 3 1 0 1.055946 0.000000 -0.373333 4 1 0 -0.527973 -0.914476 -0.373333 5 1 0 -0.527973 0.914476 -0.373333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.120000 0.000000 3 H 1.120000 1.828952 0.000000 4 H 1.120000 1.828953 1.828952 0.000000 5 H 1.120000 1.828953 1.828952 1.828953 0.000000 Stoichiometry BH4(1-) Framework group TD[O(B),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.646632 0.646632 0.646632 3 1 0 -0.646632 -0.646632 0.646632 4 1 0 -0.646632 0.646632 -0.646632 5 1 0 0.646632 -0.646632 -0.646632 --------------------------------------------------------------------- Rotational constants (GHZ): 149.9087910 149.9087910 149.9087910 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of A symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 5 symmetry adapted cartesian basis functions of B3 symmetry. There are 8 symmetry adapted basis functions of A symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. There are 5 symmetry adapted basis functions of B3 symmetry. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.1855918614 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 23 RedAO= T EigKep= 9.03D-03 NBF= 8 5 5 5 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 5 5 5 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=889539. 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) = -26.9372083166 A.U. after 9 cycles NFock= 9 Conv=0.61D-09 -V/T= 1.9777 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 23 NBasis= 23 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 22 NOA= 4 NOB= 4 NVA= 18 NVB= 18 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3488817033D-02 E2= -0.8904142752D-02 alpha-beta T2 = 0.3266492418D-01 E2= -0.8675351478D-01 beta-beta T2 = 0.3488817033D-02 E2= -0.8904142752D-02 ANorm= 0.1019628637D+01 E2 = -0.1045618003D+00 EUMP2 = -0.27041770116901D+02 IDoAtm=11111 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=874399. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=7.88D-03 Max=3.24D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.20D-03 Max=9.42D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.48D-04 Max=9.55D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.15D-06 Max=5.24D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.40D-07 Max=2.28D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.03D-08 Max=1.61D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=7.31D-10 Max=4.08D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=3.75D-11 Max=2.39D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 7 iterations. 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) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -7.20440 -0.45177 -0.17381 -0.17381 -0.17381 Alpha virt. eigenvalues -- 0.57758 0.57758 0.57758 0.62924 0.85713 Alpha virt. eigenvalues -- 0.85713 0.85713 1.13487 1.49674 1.49674 Alpha virt. eigenvalues -- 1.49674 1.72200 1.81301 1.81301 2.57529 Alpha virt. eigenvalues -- 2.57529 2.57529 4.22136 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.501909 0.404079 0.404079 0.404079 0.404079 2 H 0.404079 0.920841 -0.034825 -0.034825 -0.034825 3 H 0.404079 -0.034825 0.920841 -0.034825 -0.034825 4 H 0.404079 -0.034825 -0.034825 0.920841 -0.034825 5 H 0.404079 -0.034825 -0.034825 -0.034825 0.920841 Mulliken charges: 1 1 B -0.118225 2 H -0.220444 3 H -0.220444 4 H -0.220444 5 H -0.220444 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 47.6793 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.3432 YY= -13.3432 ZZ= -13.3432 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -1.4389 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -28.1405 YYYY= -28.1405 ZZZZ= -28.1405 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -9.7934 XXZZ= -9.7934 YYZZ= -9.7934 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.118559186136D+01 E-N=-8.744293571273D+01 KE= 2.755253232305D+01 Symmetry A KE= 2.342983224323D+01 Symmetry B1 KE= 1.374233359940D+00 Symmetry B2 KE= 1.374233359940D+00 Symmetry B3 KE= 1.374233359940D+00 Calling FoFJK, ICntrl= 10002127 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 5 0.000000000 0.000000000 0.000000000 2 1 -0.000000019 -0.000000015 0.062012801 3 1 0.058466236 -0.000000027 -0.020670915 4 1 -0.029233136 -0.050633219 -0.020670955 5 1 -0.029233080 0.050633261 -0.020670930 ------------------------------------------------------------------- Cartesian Forces: Max 0.062012801 RMS 0.032023273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.062012801 RMS 0.033147236 Search for a local minimum. Step number 1 out of a maximum of 24 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 R4 A1 R1 0.31564 R2 0.00000 0.31564 R3 0.00000 0.00000 0.31564 R4 0.00000 0.00000 0.00000 0.31564 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00367 D2 0.00000 0.00367 D3 0.00000 0.00000 0.00367 D4 0.00000 0.00000 0.00000 0.00367 ITU= 0 Eigenvalues --- 0.05177 0.05805 0.08705 0.16000 0.16000 Eigenvalues --- 0.31564 0.31564 0.31564 0.31564 RFO step: Lambda=-4.29027029D-02 EMin= 5.17735128D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.867 Iteration 1 RMS(Cart)= 0.08017837 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11649 0.06201 0.00000 0.15000 0.15000 2.26649 R2 2.11649 0.06201 0.00000 0.15000 0.15000 2.26649 R3 2.11649 0.06201 0.00000 0.15000 0.15000 2.26649 R4 2.11649 0.06201 0.00000 0.15000 0.15000 2.26649 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.062013 0.000450 NO RMS Force 0.033147 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.080178 0.001200 NO Predicted change in Energy=-2.300399D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.199377 3 1 0 1.130783 -0.000001 -0.399792 4 1 0 -0.565392 -0.979287 -0.399793 5 1 0 -0.565391 0.979287 -0.399792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.199377 0.000000 3 H 1.199377 1.958574 0.000000 4 H 1.199377 1.958574 1.958574 0.000000 5 H 1.199377 1.958574 1.958574 1.958574 0.000000 Stoichiometry BH4(1-) Framework group TD[O(B),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.692461 0.692461 0.692461 3 1 0 -0.692461 -0.692461 0.692461 4 1 0 -0.692461 0.692461 -0.692461 5 1 0 0.692461 -0.692461 -0.692461 --------------------------------------------------------------------- Rotational constants (GHZ): 130.7230070 130.7230070 130.7230070 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of A symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 5 symmetry adapted cartesian basis functions of B3 symmetry. There are 8 symmetry adapted basis functions of A symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. There are 5 symmetry adapted basis functions of B3 symmetry. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.4453123780 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 23 RedAO= T EigKep= 1.30D-02 NBF= 8 5 5 5 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 5 5 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/200572/Gau-31104.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) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=889539. 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) = -26.9620032362 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 1.9905 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 23 NBasis= 23 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 22 NOA= 4 NOB= 4 NVA= 18 NVB= 18 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3328986807D-02 E2= -0.8247985060D-02 alpha-beta T2 = 0.3374736383D-01 E2= -0.8599289237D-01 beta-beta T2 = 0.3328986807D-02 E2= -0.8247985060D-02 ANorm= 0.1020002616D+01 E2 = -0.1024888625D+00 EUMP2 = -0.27064492098731D+02 IDoAtm=11111 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=874171. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.40D-03 Max=3.33D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.26D-03 Max=9.15D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.38D-04 Max=8.53D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.03D-06 Max=4.82D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=3.97D-07 Max=2.72D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.24D-08 Max=1.53D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=8.91D-10 Max=5.35D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=4.61D-11 Max=2.60D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 7 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 5 0.000000000 0.000000000 0.000000000 2 1 -0.000000005 -0.000000004 0.016454423 3 1 0.015513380 -0.000000007 -0.005484803 4 1 -0.007756695 -0.013434974 -0.005484813 5 1 -0.007756680 0.013434985 -0.005484807 ------------------------------------------------------------------- Cartesian Forces: Max 0.016454423 RMS 0.008497027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016454423 RMS 0.008795259 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.27D-02 DEPred=-2.30D-02 R= 9.88D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.88D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.31266 R2 -0.00298 0.31266 R3 -0.00298 -0.00298 0.31266 R4 -0.00298 -0.00298 -0.00298 0.31266 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00367 D2 0.00000 0.00367 D3 0.00000 0.00000 0.00367 D4 0.00000 0.00000 0.00000 0.00367 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05177 0.05805 0.08705 0.16000 0.16000 Eigenvalues --- 0.30372 0.31564 0.31564 0.31564 RFO step: Lambda= 0.00000000D+00 EMin= 5.17735128D-02 Quartic linear search produced a step of 0.48185. Iteration 1 RMS(Cart)= 0.03863367 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.92D-14 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.26649 0.01645 0.07228 0.00000 0.07228 2.33877 R2 2.26649 0.01645 0.07228 0.00000 0.07228 2.33877 R3 2.26649 0.01645 0.07228 0.00000 0.07228 2.33877 R4 2.26649 0.01645 0.07228 0.00000 0.07228 2.33877 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.016454 0.000450 NO RMS Force 0.008795 0.000300 NO Maximum Displacement 0.072277 0.001800 NO RMS Displacement 0.038634 0.001200 NO Predicted change in Energy=-1.583834D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.237624 3 1 0 1.166843 -0.000001 -0.412541 4 1 0 -0.583422 -1.010515 -0.412542 5 1 0 -0.583421 1.010516 -0.412541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.237624 0.000000 3 H 1.237624 2.021032 0.000000 4 H 1.237624 2.021032 2.021032 0.000000 5 H 1.237624 2.021032 2.021032 2.021032 0.000000 Stoichiometry BH4(1-) Framework group TD[O(B),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.714543 0.714543 0.714543 3 1 0 -0.714543 -0.714543 0.714543 4 1 0 -0.714543 0.714543 -0.714543 5 1 0 0.714543 -0.714543 -0.714543 --------------------------------------------------------------------- Rotational constants (GHZ): 122.7681695 122.7681695 122.7681695 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of A symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 5 symmetry adapted cartesian basis functions of B3 symmetry. There are 8 symmetry adapted basis functions of A symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. There are 5 symmetry adapted basis functions of B3 symmetry. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.1225121858 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 23 RedAO= T EigKep= 1.53D-02 NBF= 8 5 5 5 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 5 5 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/200572/Gau-31104.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) (T2) (T2) (T2) Virtual (A1) (E) (E) (A1) (A1) (A1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=889539. 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) = -26.9650592139 A.U. after 8 cycles NFock= 8 Conv=0.44D-09 -V/T= 1.9958 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 23 NBasis= 23 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 22 NOA= 4 NOB= 4 NVA= 18 NVB= 18 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3261908349D-02 E2= -0.7967751973D-02 alpha-beta T2 = 0.3439448076D-01 E2= -0.8576759965D-01 beta-beta T2 = 0.3261908349D-02 E2= -0.7967751973D-02 ANorm= 0.1020254036D+01 E2 = -0.1017031036D+00 EUMP2 = -0.27066762317494D+02 IDoAtm=11111 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=874171. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.72D-03 Max=3.40D-02 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.23D-03 Max=8.64D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.32D-04 Max=7.80D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.16D-06 Max=4.60D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.27D-07 Max=2.89D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.39D-08 Max=1.40D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.53D-10 Max=5.73D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=5.15D-11 Max=2.87D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 7 iterations. 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. Calling FoFJK, ICntrl= 10002127 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 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 -0.000257879 3 1 -0.000243130 0.000000000 0.000085959 4 1 0.000121565 0.000210557 0.000085960 5 1 0.000121565 -0.000210557 0.000085959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257879 RMS 0.000133168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000257879 RMS 0.000137842 Search for a local minimum. Step number 3 out of a maximum of 24 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= -2.27D-03 DEPred=-1.58D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 8.4853D-01 4.3366D-01 Trust test= 1.43D+00 RLast= 1.45D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.29453 R2 -0.02110 0.29453 R3 -0.02110 -0.02110 0.29453 R4 -0.02110 -0.02110 -0.02110 0.29453 A1 0.00000 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.16000 A3 0.00000 0.16000 A4 0.00000 0.00000 0.16000 A5 0.00000 0.00000 0.00000 0.16000 A6 0.00000 0.00000 0.00000 0.00000 0.16000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00367 D2 0.00000 0.00367 D3 0.00000 0.00000 0.00367 D4 0.00000 0.00000 0.00000 0.00367 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05177 0.05805 0.08705 0.16000 0.16000 Eigenvalues --- 0.23123 0.31564 0.31564 0.31564 RFO step: Lambda= 0.00000000D+00 EMin= 5.17735128D-02 Quartic linear search produced a step of -0.01687. Iteration 1 RMS(Cart)= 0.00065188 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.45D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33877 -0.00026 -0.00122 0.00000 -0.00122 2.33755 R2 2.33877 -0.00026 -0.00122 0.00000 -0.00122 2.33755 R3 2.33877 -0.00026 -0.00122 0.00000 -0.00122 2.33755 R4 2.33877 -0.00026 -0.00122 0.00000 -0.00122 2.33755 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.001220 0.001800 YES RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-5.701770D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2376 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.2376 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2376 -DE/DX = -0.0003 ! ! R4 R(1,5) 1.2376 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.237624 3 1 0 1.166843 -0.000001 -0.412541 4 1 0 -0.583422 -1.010515 -0.412542 5 1 0 -0.583421 1.010516 -0.412541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.237624 0.000000 3 H 1.237624 2.021032 0.000000 4 H 1.237624 2.021032 2.021032 0.000000 5 H 1.237624 2.021032 2.021032 2.021032 0.000000 Stoichiometry BH4(1-) Framework group TD[O(B),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.714543 0.714543 0.714543 3 1 0 -0.714543 -0.714543 0.714543 4 1 0 -0.714543 0.714543 -0.714543 5 1 0 0.714543 -0.714543 -0.714543 --------------------------------------------------------------------- Rotational constants (GHZ): 122.7681695 122.7681695 122.7681695 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -7.26965 -0.43122 -0.17229 -0.17229 -0.17229 Alpha virt. eigenvalues -- 0.55058 0.55058 0.55058 0.58357 0.86898 Alpha virt. eigenvalues -- 0.86898 0.86898 1.14665 1.41214 1.41214 Alpha virt. eigenvalues -- 1.41214 1.52051 1.81162 1.81162 2.37962 Alpha virt. eigenvalues -- 2.37962 2.37962 4.15364 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.474363 0.389953 0.389953 0.389953 0.389953 2 H 0.389953 0.945921 -0.031473 -0.031473 -0.031473 3 H 0.389953 -0.031473 0.945921 -0.031473 -0.031473 4 H 0.389953 -0.031473 -0.031473 0.945921 -0.031473 5 H 0.389953 -0.031473 -0.031473 -0.031473 0.945921 Mulliken charges: 1 1 B -0.034176 2 H -0.241456 3 H -0.241456 4 H -0.241456 5 H -0.241456 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 53.7669 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.2966 YY= -14.2966 ZZ= -14.2966 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -1.8261 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.4705 YYYY= -33.4705 ZZZZ= -33.4705 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.7578 XXZZ= -11.7578 YYZZ= -11.7578 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.012251218585D+01 E-N=-8.481963878326D+01 KE= 2.707997345201D+01 Symmetry A KE= 2.330507130676D+01 Symmetry B1 KE= 1.258300715081D+00 Symmetry B2 KE= 1.258300715081D+00 Symmetry B3 KE= 1.258300715081D+00 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: B H,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,1,B4,2,A3,3,D2,0 Variables: B1=1.23762414 B2=1.23762414 B3=1.23762414 B4=1.23762414 A1=109.47122063 A2=109.47122063 A3=109.47122063 D1=120. D2=-120. 1\1\GINC-COMPUTE-0-3\FOpt\RMP2-FC\6-31G(d)\B1H4(1-)\ZDANOVSKAIA\18-Jan -2018\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\BH4(-1)\\-1,1\B,- 0.0000000149,0.0000000148,0.0000000321\H,-0.0000004018,-0.0000002893,1 .2376241672\H,1.1668433387,-0.0000005285,-0.4125409815\H,-0.5834220566 ,-1.0105154363,-0.4125417768\H,-0.58342094,1.0105163132,-0.4125412803\ \Version=EM64L-G09RevD.01\State=1-A1\HF=-26.9650592\MP2=-27.0667623\RM SD=4.358e-10\RMSF=1.332e-04\Dipole=0.,0.,0.\PG=TD [O(B1),4C3(H1)]\\@ WE TEND TO MEET ANY NEW SITUATION BY REORGANIZING. IT CAN BE A WONDERFUL METHOD FOR CREATING THE ILLUSION OF PROGRESS WHILE PRODUCING CONFUSION, INEFFICIENCY, AND DEMORALIZATION. -- PETRONIUS ARBITER, 210 B.C. Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 18 09:34:06 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/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=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/200572/Gau-31104.chk" ------- BH4(-1) ------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. B,0,-0.0000000149,0.0000000148,0.0000000321 H,0,-0.0000004018,-0.0000002893,1.2376241672 H,0,1.1668433387,-0.0000005285,-0.4125409815 H,0,-0.5834220566,-1.0105154363,-0.4125417768 H,0,-0.58342094,1.0105163132,-0.4125412803 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2376 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2376 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.2376 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.2376 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 109.4712 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A3 A(2,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 109.4712 calculate D2E/DX2 analytically ! ! A5 A(3,1,5) 109.4712 calculate D2E/DX2 analytically ! ! A6 A(4,1,5) 109.4712 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) -120.0 calculate D2E/DX2 analytically ! ! D2 D(2,1,5,3) 120.0 calculate D2E/DX2 analytically ! ! D3 D(2,1,5,4) -120.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,5,4) 120.0 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 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.237624 3 1 0 1.166843 -0.000001 -0.412541 4 1 0 -0.583422 -1.010515 -0.412542 5 1 0 -0.583421 1.010516 -0.412541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.237624 0.000000 3 H 1.237624 2.021032 0.000000 4 H 1.237624 2.021032 2.021032 0.000000 5 H 1.237624 2.021032 2.021032 2.021032 0.000000 Stoichiometry BH4(1-) Framework group TD[O(B),4C3(H)] Deg. of freedom 1 Full point group TD NOp 24 Largest Abelian subgroup D2 NOp 4 Largest concise Abelian subgroup D2 NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.714543 0.714543 0.714543 3 1 0 -0.714543 -0.714543 0.714543 4 1 0 -0.714543 0.714543 -0.714543 5 1 0 0.714543 -0.714543 -0.714543 --------------------------------------------------------------------- Rotational constants (GHZ): 122.7681695 122.7681695 122.7681695 Standard basis: 6-31G(d) (6D, 7F) There are 8 symmetry adapted cartesian basis functions of A symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 5 symmetry adapted cartesian basis functions of B3 symmetry. There are 8 symmetry adapted basis functions of A symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. There are 5 symmetry adapted basis functions of B3 symmetry. 23 basis functions, 44 primitive gaussians, 23 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.1225121858 Hartrees. NAtoms= 5 NActive= 5 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 23 RedAO= T EigKep= 1.53D-02 NBF= 8 5 5 5 NBsUse= 23 1.00D-06 EigRej= -1.00D+00 NBFU= 8 5 5 5 Initial guess from the checkpoint file: "/scratch/webmo-13362/200572/Gau-31104.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) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=889539. 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(RHF) = -26.9650592139 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 1.9958 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 2 23 NBasis= 23 NAE= 5 NBE= 5 NFC= 1 NFV= 0 NROrb= 22 NOA= 4 NOB= 4 NVA= 18 NVB= 18 Disk-based method using ON**2 memory for 4 occupieds at a time. Permanent disk used for amplitudes= 9630 words. Estimated scratch disk usage= 816349 words. Actual scratch disk usage= 816349 words. JobTyp=1 Pass 1: I= 2 to 5 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3261908348D-02 E2= -0.7967751972D-02 alpha-beta T2 = 0.3439448075D-01 E2= -0.8576759964D-01 beta-beta T2 = 0.3261908348D-02 E2= -0.7967751972D-02 ANorm= 0.1020254036D+01 E2 = -0.1017031036D+00 EUMP2 = -0.27066762317481D+02 G2DrvN: will do 6 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=11111 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=874171. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 18. 15 vectors produced by pass 0 Test12= 5.00D-16 5.56D-09 XBig12= 4.81D+00 1.35D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 5.00D-16 5.56D-09 XBig12= 1.89D-02 7.44D-02. 15 vectors produced by pass 2 Test12= 5.00D-16 5.56D-09 XBig12= 2.58D-05 3.05D-03. 15 vectors produced by pass 3 Test12= 5.00D-16 5.56D-09 XBig12= 2.65D-08 8.37D-05. 15 vectors produced by pass 4 Test12= 5.00D-16 5.56D-09 XBig12= 2.71D-11 3.59D-06. 4 vectors produced by pass 5 Test12= 5.00D-16 5.56D-09 XBig12= 1.73D-14 8.82D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 79 with 15 vectors. 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. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 16200 In DefCFB: NBatch= 1 ICI= 5 ICA= 18 LFMax= 18 Large arrays: LIAPS= 190440 LIARS= 217350 words. Semi-Direct transformation. ModeAB= 4 MOrb= 5 LenV= 33383291 LASXX= 24355 LTotXX= 24355 LenRXX= 51985 LTotAB= 27630 MaxLAS= 21735 LenRXY= 0 NonZer= 76340 LenScr= 785920 LnRSAI= 21735 LnScr1= 785920 LExtra= 0 Total= 1645560 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 5. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3261908348D-02 E2= -0.7967751972D-02 alpha-beta T2 = 0.3439448075D-01 E2= -0.8576759964D-01 beta-beta T2 = 0.3261908348D-02 E2= -0.7967751972D-02 ANorm= 0.1442857094D+01 E2 = -0.1017031036D+00 EUMP2 = -0.27066762317481D+02 IDoAtm=11111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=8.72D-03 Max=3.40D-02 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=2.23D-03 Max=8.64D-03 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=2.32D-04 Max=7.80D-04 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.16D-06 Max=4.60D-05 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=4.27D-07 Max=2.89D-06 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.39D-08 Max=1.40D-07 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=9.53D-10 Max=5.73D-09 NDo= 1 LinEq1: Iter= 7 NonCon= 0 RMS=5.15D-11 Max=2.87D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 7 iterations. 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. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 6 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. R2 and R3 integrals will be kept in memory, NReq= 896452. DD1Dir will call FoFMem 1 times, MxPair= 30 NAB= 15 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -7.26965 -0.43122 -0.17229 -0.17229 -0.17229 Alpha virt. eigenvalues -- 0.55058 0.55058 0.55058 0.58357 0.86898 Alpha virt. eigenvalues -- 0.86898 0.86898 1.14665 1.41214 1.41214 Alpha virt. eigenvalues -- 1.41214 1.52051 1.81162 1.81162 2.37962 Alpha virt. eigenvalues -- 2.37962 2.37962 4.15364 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.474363 0.389953 0.389953 0.389953 0.389953 2 H 0.389953 0.945921 -0.031473 -0.031473 -0.031473 3 H 0.389953 -0.031473 0.945921 -0.031473 -0.031473 4 H 0.389953 -0.031473 -0.031473 0.945921 -0.031473 5 H 0.389953 -0.031473 -0.031473 -0.031473 0.945921 Mulliken charges: 1 1 B -0.034176 2 H -0.241456 3 H -0.241456 4 H -0.241456 5 H -0.241456 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 APT charges: 1 1 B 0.316822 2 H -0.329205 3 H -0.329205 4 H -0.329205 5 H -0.329205 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 53.7669 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -14.2966 YY= -14.2966 ZZ= -14.2966 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0000 YY= 0.0000 ZZ= 0.0000 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= -1.8261 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.4705 YYYY= -33.4705 ZZZZ= -33.4705 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.7578 XXZZ= -11.7578 YYZZ= -11.7578 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.012251218585D+01 E-N=-8.481963878326D+01 KE= 2.707997345200D+01 Symmetry A KE= 2.330507130676D+01 Symmetry B1 KE= 1.258300715081D+00 Symmetry B2 KE= 1.258300715081D+00 Symmetry B3 KE= 1.258300715081D+00 Exact polarizability: 19.273 0.000 19.273 0.000 0.000 19.273 Approx polarizability: 14.839 0.000 14.839 0.000 0.000 14.839 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0002 -0.0001 0.0009 53.7682 53.7682 53.7682 Low frequencies --- 1168.8137 1168.8137 1168.8137 Diagonal vibrational polarizability: 3.3183963 3.3183963 3.3183963 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 T2 T2 T2 Frequencies -- 1168.8137 1168.8137 1168.8137 Red. masses -- 1.1904 1.1904 1.1904 Frc consts -- 0.9582 0.9582 0.9582 IR Inten -- 52.7072 52.7072 52.7072 Atom AN X Y Z X Y Z X Y Z 1 5 0.05 0.09 -0.08 -0.08 0.09 0.06 0.10 0.02 0.09 2 1 -0.12 -0.31 0.48 0.47 -0.28 -0.14 -0.08 0.26 -0.03 3 1 0.17 -0.03 -0.03 0.26 -0.49 -0.20 -0.39 -0.04 -0.45 4 1 -0.44 -0.21 0.15 0.15 -0.23 -0.46 -0.16 -0.39 -0.11 5 1 -0.16 -0.49 0.30 -0.06 -0.02 0.12 -0.46 -0.08 -0.38 4 5 6 E E A1 Frequencies -- 1270.2493 1270.2493 2354.0831 Red. masses -- 1.0078 1.0078 1.0078 Frc consts -- 0.9581 0.9581 3.2906 IR Inten -- 0.0000 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 -0.09 0.39 -0.30 0.40 -0.12 -0.28 -0.29 -0.29 -0.29 3 1 0.09 -0.39 -0.30 -0.40 0.12 -0.28 0.29 0.29 -0.29 4 1 0.09 0.39 0.30 -0.40 -0.12 0.28 0.29 -0.29 0.29 5 1 -0.09 -0.39 0.30 0.40 0.12 0.28 -0.29 0.29 0.29 7 8 9 T2 T2 T2 Frequencies -- 2375.5980 2375.5980 2375.5980 Red. masses -- 1.1076 1.1076 1.1076 Frc consts -- 3.6828 3.6828 3.6828 IR Inten -- 478.1572 478.1572 478.1572 Atom AN X Y Z X Y Z X Y Z 1 5 0.06 -0.06 -0.06 -0.07 -0.07 0.00 0.04 -0.04 0.08 2 1 0.19 0.16 0.16 0.41 0.41 0.42 -0.22 -0.24 -0.21 3 1 -0.17 -0.19 0.17 0.40 0.40 -0.41 0.25 0.23 -0.22 4 1 -0.14 0.14 -0.16 -0.01 -0.02 0.01 -0.48 0.48 -0.47 5 1 -0.50 0.50 0.50 -0.02 -0.01 0.00 -0.01 0.01 0.04 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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 Atom 5 has atomic number 1 and mass 1.00783 Molecular mass: 15.04061 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 14.700400 14.700400 14.700400 X -0.098538 0.995133 0.000000 Y 0.995133 0.098538 0.000000 Z 0.000000 0.000000 1.000000 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 5.89194 5.89194 5.89194 Rotational constants (GHZ): 122.76817 122.76817 122.76817 Zero-point vibrational energy 92877.0 (Joules/Mol) 22.19813 (Kcal/Mol) Vibrational temperatures: 1681.66 1681.66 1681.66 1827.60 1827.60 (Kelvin) 3387.00 3417.95 3417.95 3417.95 Zero-point correction= 0.035375 (Hartree/Particle) Thermal correction to Energy= 0.038290 Thermal correction to Enthalpy= 0.039234 Thermal correction to Gibbs Free Energy= 0.017781 Sum of electronic and zero-point Energies= -27.031387 Sum of electronic and thermal Energies= -27.028472 Sum of electronic and thermal Enthalpies= -27.027528 Sum of electronic and thermal Free Energies= -27.048981 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 24.027 6.978 45.152 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.071 Rotational 0.889 2.981 10.877 Vibrational 22.250 1.016 0.204 Q Log10(Q) Ln(Q) Total Bot 0.662579D-08 -8.178762 -18.832296 Total V=0 0.123754D+09 8.092560 18.633807 Vib (Bot) 0.543533D-16 -16.264774 -37.451027 Vib (V=0) 0.101519D+01 0.006547 0.015076 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229273D+07 6.360353 14.645254 Rotational 0.531690D+02 1.725659 3.973476 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 -0.000257879 3 1 -0.000243130 0.000000000 0.000085959 4 1 0.000121565 0.000210557 0.000085960 5 1 0.000121565 -0.000210557 0.000085959 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257879 RMS 0.000133168 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000257879 RMS 0.000137842 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 R4 A1 R1 0.19851 R2 0.00428 0.19851 R3 0.00428 0.00428 0.19851 R4 0.00428 0.00428 0.00428 0.19851 A1 0.00151 0.00151 -0.00095 -0.00208 0.01695 A2 0.00237 -0.00061 0.00264 -0.00440 -0.00704 A3 0.00464 -0.00372 -0.00412 0.00320 -0.01105 A4 -0.00061 0.00237 0.00264 -0.00440 -0.00704 A5 -0.00372 0.00464 -0.00412 0.00320 -0.01105 A6 -0.00419 -0.00419 0.00391 0.00447 0.01924 D1 -0.00293 -0.00293 -0.00207 0.00794 -0.01214 D2 0.00242 0.00242 -0.00621 0.00138 0.00722 D3 -0.00318 0.00560 -0.00311 0.00069 0.00361 D4 -0.00560 0.00318 0.00311 -0.00069 -0.00361 A2 A3 A4 A5 A6 A2 0.03245 A3 -0.01944 0.06337 A4 -0.00092 0.01960 0.03245 A5 0.01960 -0.02991 -0.01944 0.06337 A6 -0.02465 -0.02256 -0.02465 -0.02256 0.07518 D1 -0.01068 0.01344 -0.01068 0.01344 0.00663 D2 -0.00853 0.00695 -0.00853 0.00695 -0.00407 D3 -0.01274 -0.00118 0.00422 0.00813 -0.00204 D4 -0.00422 -0.00813 0.01274 0.00118 0.00204 D1 D2 D3 D4 D1 0.02795 D2 0.00159 0.01736 D3 0.00080 0.00868 0.01758 D4 -0.00080 -0.00868 0.00890 0.01758 ITU= 0 Eigenvalues --- 0.03522 0.03983 0.06100 0.11207 0.11209 Eigenvalues --- 0.19545 0.19545 0.19579 0.21136 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00065217 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.11D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33877 -0.00026 0.00000 -0.00122 -0.00122 2.33755 R2 2.33877 -0.00026 0.00000 -0.00122 -0.00122 2.33755 R3 2.33877 -0.00026 0.00000 -0.00122 -0.00122 2.33755 R4 2.33877 -0.00026 0.00000 -0.00122 -0.00122 2.33755 A1 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A2 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A3 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A4 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A5 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 A6 1.91063 0.00000 0.00000 0.00000 0.00000 1.91063 D1 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D3 -2.09440 0.00000 0.00000 0.00000 0.00000 -2.09440 D4 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 Item Value Threshold Converged? Maximum Force 0.000258 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.001220 0.001800 YES RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-6.292745D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2376 -DE/DX = -0.0003 ! ! R2 R(1,3) 1.2376 -DE/DX = -0.0003 ! ! R3 R(1,4) 1.2376 -DE/DX = -0.0003 ! ! R4 R(1,5) 1.2376 -DE/DX = -0.0003 ! ! A1 A(2,1,3) 109.4712 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4712 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4712 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4712 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4712 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4712 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -120.0 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 120.0 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0 -DE/DX = 0.0 ! ! 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File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Jan 18 09:34:10 2018.