Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/401917/Gau-4608.inp" -scrdir="/scratch/webmo-13362/401917/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 4609. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 31-Jul-2019 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- H4B(-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 1.09 B2 1.09 B3 1.09 B4 1.09 A1 109.47122 A2 109.47122 A3 109.47122 D1 120. D2 -120. 3 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.09 estimate D2E/DX2 ! ! R2 R(1,3) 1.09 estimate D2E/DX2 ! ! R3 R(1,4) 1.09 estimate D2E/DX2 ! ! R4 R(1,5) 1.09 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-06 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 1.090000 3 1 0 1.027662 0.000000 -0.363333 4 1 0 -0.513831 -0.889981 -0.363333 5 1 0 -0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.090000 0.000000 3 H 1.090000 1.779963 0.000000 4 H 1.090000 1.779963 1.779963 0.000000 5 H 1.090000 1.779963 1.779963 1.779963 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 0.629312 0.629312 0.629312 3 1 0 -0.629312 -0.629312 0.629312 4 1 0 -0.629312 0.629312 -0.629312 5 1 0 0.629312 -0.629312 -0.629312 --------------------------------------------------------------------- Rotational constants (GHZ): 158.2742720 158.2742720 158.2742720 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted cartesian basis functions of B3 symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of B3 symmetry. 51 basis functions, 74 primitive gaussians, 53 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 11.4934544850 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 4.18D-03 NBF= 15 12 12 12 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 15 12 12 12 ExpMin= 3.15D-02 ExpMax= 2.86D+03 ExpMxC= 4.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1785201. 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) = -27.2380677167 A.U. after 9 cycles NFock= 9 Conv=0.11D-08 -V/T= 1.9853 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.36380 -0.27378 -0.06267 -0.06267 -0.06267 Alpha virt. eigenvalues -- 0.16986 0.18625 0.18625 0.18625 0.35586 Alpha virt. eigenvalues -- 0.35586 0.35586 0.41000 0.53191 0.53191 Alpha virt. eigenvalues -- 0.53191 0.62466 0.62466 0.73182 0.73182 Alpha virt. eigenvalues -- 0.73182 0.73289 1.00069 1.04651 1.04651 Alpha virt. eigenvalues -- 1.04651 1.73487 1.73487 1.73487 1.83787 Alpha virt. eigenvalues -- 1.83787 1.83787 1.98000 1.98000 2.24443 Alpha virt. eigenvalues -- 2.24443 2.24443 2.46757 2.46757 2.46757 Alpha virt. eigenvalues -- 2.54109 2.90669 2.90669 3.02322 3.02322 Alpha virt. eigenvalues -- 3.02322 3.26700 3.66595 3.66595 3.66595 Alpha virt. eigenvalues -- 15.13823 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.546178 0.411507 0.411507 0.411507 0.411507 2 H 0.411507 0.941043 -0.050201 -0.050201 -0.050201 3 H 0.411507 -0.050201 0.941043 -0.050201 -0.050201 4 H 0.411507 -0.050201 -0.050201 0.941043 -0.050201 5 H 0.411507 -0.050201 -0.050201 -0.050201 0.941043 Mulliken charges: 1 1 B -0.192208 2 H -0.201948 3 H -0.201948 4 H -0.201948 5 H -0.201948 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 49.9481 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= -14.7851 YY= -14.7851 ZZ= -14.7851 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= -1.4771 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -39.7292 YYYY= -39.7292 ZZZZ= -39.7292 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -13.6818 XXZZ= -13.6818 YYZZ= -13.6818 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.149345448499D+01 E-N=-8.801807362835D+01 KE= 2.764360953321D+01 Symmetry A KE= 2.339251502078D+01 Symmetry B1 KE= 1.417031504142D+00 Symmetry B2 KE= 1.417031504142D+00 Symmetry B3 KE= 1.417031504142D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 0.078307171 3 1 0.073828709 0.000000000 -0.026102390 4 1 -0.036914354 -0.063937537 -0.026102390 5 1 -0.036914354 0.063937537 -0.026102390 ------------------------------------------------------------------- Cartesian Forces: Max 0.078307171 RMS 0.040437649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.078307171 RMS 0.041856944 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 0.34813 R2 0.00000 0.34813 R3 0.00000 0.00000 0.34813 R4 0.00000 0.00000 0.00000 0.34813 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 0.00764 D2 0.00000 0.00764 D3 0.00000 0.00000 0.00764 D4 0.00000 0.00000 0.00000 0.00764 ITU= 0 Eigenvalues --- 0.05452 0.06064 0.08890 0.16000 0.16000 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 RFO step: Lambda=-6.00864362D-02 EMin= 5.45209043D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.782 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 6.50D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05980 0.07831 0.00000 0.15000 0.15000 2.20980 R2 2.05980 0.07831 0.00000 0.15000 0.15000 2.20980 R3 2.05980 0.07831 0.00000 0.15000 0.15000 2.20980 R4 2.05980 0.07831 0.00000 0.15000 0.15000 2.20980 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 0.078307 0.000450 NO RMS Force 0.041857 0.000300 NO Maximum Displacement 0.150000 0.001800 NO RMS Displacement 0.080178 0.001200 NO Predicted change in Energy=-3.131862D-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 1.169377 3 1 0 1.102499 0.000000 -0.389792 4 1 0 -0.551249 -0.954792 -0.389792 5 1 0 -0.551249 0.954792 -0.389792 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.169377 0.000000 3 H 1.169377 1.909584 0.000000 4 H 1.169377 1.909584 1.909584 0.000000 5 H 1.169377 1.909584 1.909584 1.909584 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 0.675140 0.675140 0.675140 3 1 0 -0.675140 -0.675140 0.675140 4 1 0 -0.675140 0.675140 -0.675140 5 1 0 0.675140 -0.675140 -0.675140 --------------------------------------------------------------------- Rotational constants (GHZ): 137.5164132 137.5164132 137.5164132 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted cartesian basis functions of B3 symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of B3 symmetry. 51 basis functions, 74 primitive gaussians, 53 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.7132856849 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 5.68D-03 NBF= 15 12 12 12 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 15 12 12 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/401917/Gau-4609.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) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) ExpMin= 3.15D-02 ExpMax= 2.86D+03 ExpMxC= 4.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=1785201. 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) = -27.2694880915 A.U. after 7 cycles NFock= 7 Conv=0.52D-08 -V/T= 1.9989 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 0.029399759 3 1 0.027718358 0.000000000 -0.009799920 4 1 -0.013859179 -0.024004802 -0.009799920 5 1 -0.013859179 0.024004802 -0.009799920 ------------------------------------------------------------------- Cartesian Forces: Max 0.029399759 RMS 0.015181970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.029399759 RMS 0.015714832 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= -3.14D-02 DEPred=-3.13D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 1.00D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.34261 R2 -0.00552 0.34261 R3 -0.00552 -0.00552 0.34261 R4 -0.00552 -0.00552 -0.00552 0.34261 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 0.00764 D2 0.00000 0.00764 D3 0.00000 0.00000 0.00764 D4 0.00000 0.00000 0.00000 0.00764 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05452 0.06064 0.08890 0.16000 0.16000 Eigenvalues --- 0.32605 0.34813 0.34813 0.34813 RFO step: Lambda= 0.00000000D+00 EMin= 5.45209043D-02 Quartic linear search produced a step of 0.87534. Iteration 1 RMS(Cart)= 0.07018355 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.26D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20980 0.02940 0.13130 0.00000 0.13130 2.34110 R2 2.20980 0.02940 0.13130 0.00000 0.13130 2.34110 R3 2.20980 0.02940 0.13130 0.00000 0.13130 2.34110 R4 2.20980 0.02940 0.13130 0.00000 0.13130 2.34110 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 0.029400 0.000450 NO RMS Force 0.015715 0.000300 NO Maximum Displacement 0.131301 0.001800 NO RMS Displacement 0.070184 0.001200 NO Predicted change in Energy=-4.198697D-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 1.238858 3 1 0 1.168007 0.000000 -0.412953 4 1 0 -0.584003 -1.011524 -0.412953 5 1 0 -0.584003 1.011524 -0.412953 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.238858 0.000000 3 H 1.238858 2.023047 0.000000 4 H 1.238858 2.023047 2.023047 0.000000 5 H 1.238858 2.023047 2.023047 2.023047 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 0.715255 0.715255 0.715255 3 1 0 -0.715255 -0.715255 0.715255 4 1 0 -0.715255 0.715255 -0.715255 5 1 0 0.715255 -0.715255 -0.715255 --------------------------------------------------------------------- Rotational constants (GHZ): 122.5236880 122.5236880 122.5236880 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted cartesian basis functions of B3 symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of B3 symmetry. 51 basis functions, 74 primitive gaussians, 53 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.1124281350 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 7.12D-03 NBF= 15 12 12 12 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 15 12 12 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/401917/Gau-4609.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) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) ExpMin= 3.15D-02 ExpMax= 2.86D+03 ExpMxC= 4.28D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=1785201. 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) = -27.2765458295 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0085 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 -0.000895050 3 1 -0.000843861 0.000000000 0.000298350 4 1 0.000421931 0.000730805 0.000298350 5 1 0.000421931 -0.000730805 0.000298350 ------------------------------------------------------------------- Cartesian Forces: Max 0.000895050 RMS 0.000462202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000895050 RMS 0.000478424 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= -7.06D-03 DEPred=-4.20D-03 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-01 DXNew= 8.4853D-01 7.8781D-01 Trust test= 1.68D+00 RLast= 2.63D-01 DXMaxT set to 7.88D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.31878 R2 -0.02935 0.31878 R3 -0.02935 -0.02935 0.31878 R4 -0.02935 -0.02935 -0.02935 0.31878 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 0.00764 D2 0.00000 0.00764 D3 0.00000 0.00000 0.00764 D4 0.00000 0.00000 0.00000 0.00764 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05452 0.06064 0.08890 0.16000 0.16000 Eigenvalues --- 0.23073 0.34813 0.34813 0.34813 RFO step: Lambda= 0.00000000D+00 EMin= 5.45209043D-02 Quartic linear search produced a step of -0.03483. Iteration 1 RMS(Cart)= 0.00244453 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 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.34110 -0.00090 -0.00457 0.00000 -0.00457 2.33653 R2 2.34110 -0.00090 -0.00457 0.00000 -0.00457 2.33653 R3 2.34110 -0.00090 -0.00457 0.00000 -0.00457 2.33653 R4 2.34110 -0.00090 -0.00457 0.00000 -0.00457 2.33653 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 0.000895 0.000450 NO RMS Force 0.000478 0.000300 NO Maximum Displacement 0.004573 0.001800 NO RMS Displacement 0.002445 0.001200 NO Predicted change in Energy=-6.721984D-06 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 1.236438 3 1 0 1.165725 0.000000 -0.412146 4 1 0 -0.582863 -1.009548 -0.412146 5 1 0 -0.582863 1.009548 -0.412146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.236438 0.000000 3 H 1.236438 2.019095 0.000000 4 H 1.236438 2.019095 2.019095 0.000000 5 H 1.236438 2.019095 2.019095 2.019095 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 0.713858 0.713858 0.713858 3 1 0 -0.713858 -0.713858 0.713858 4 1 0 -0.713858 0.713858 -0.713858 5 1 0 0.713858 -0.713858 -0.713858 --------------------------------------------------------------------- Rotational constants (GHZ): 123.0037886 123.0037886 123.0037886 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted cartesian basis functions of B3 symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of B3 symmetry. 51 basis functions, 74 primitive gaussians, 53 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.1322211910 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 7.07D-03 NBF= 15 12 12 12 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 15 12 12 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/401917/Gau-4609.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) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (A1) (E) (E) (A1) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T2) (T1) (T2) (T2) (T2) (T2) (T2) Keep R1 ints in memory in symmetry-blocked form, NReq=1785201. 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) = -27.2765539991 A.U. after 6 cycles NFock= 6 Conv=0.21D-08 -V/T= 2.0082 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 1 0.000000000 0.000000000 0.000003556 3 1 0.000003353 0.000000000 -0.000001185 4 1 -0.000001676 -0.000002904 -0.000001185 5 1 -0.000001676 0.000002904 -0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003556 RMS 0.000001836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003556 RMS 0.000001901 Search for a local minimum. Step number 4 out of a maximum of 24 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= -8.17D-06 DEPred=-6.72D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 9.15D-03 DXNew= 1.3249D+00 2.7440D-02 Trust test= 1.22D+00 RLast= 9.15D-03 DXMaxT set to 7.88D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.31022 R2 -0.03791 0.31022 R3 -0.03791 -0.03791 0.31022 R4 -0.03791 -0.03791 -0.03791 0.31022 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 0.00764 D2 0.00000 0.00764 D3 0.00000 0.00000 0.00764 D4 0.00000 0.00000 0.00000 0.00764 ITU= 1 1 1 0 Eigenvalues --- 0.05452 0.06064 0.08890 0.16000 0.16000 Eigenvalues --- 0.19649 0.34813 0.34813 0.34813 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99604 0.00396 Iteration 1 RMS(Cart)= 0.00000967 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.26D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33653 0.00000 0.00002 0.00000 0.00002 2.33655 R2 2.33653 0.00000 0.00002 0.00000 0.00002 2.33655 R3 2.33653 0.00000 0.00002 0.00000 0.00002 2.33655 R4 2.33653 0.00000 0.00002 0.00000 0.00002 2.33655 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 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.287234D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2364 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2364 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2364 -DE/DX = 0.0 ! ! R4 R(1,5) 1.2364 -DE/DX = 0.0 ! ! 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 1.236438 3 1 0 1.165725 0.000000 -0.412146 4 1 0 -0.582863 -1.009548 -0.412146 5 1 0 -0.582863 1.009548 -0.412146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.236438 0.000000 3 H 1.236438 2.019095 0.000000 4 H 1.236438 2.019095 2.019095 0.000000 5 H 1.236438 2.019095 2.019095 2.019095 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 0.713858 0.713858 0.713858 3 1 0 -0.713858 -0.713858 0.713858 4 1 0 -0.713858 0.713858 -0.713858 5 1 0 0.713858 -0.713858 -0.713858 --------------------------------------------------------------------- Rotational constants (GHZ): 123.0037886 123.0037886 123.0037886 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.43848 -0.25898 -0.06584 -0.06584 -0.06584 Alpha virt. eigenvalues -- 0.16816 0.18454 0.18454 0.18454 0.33169 Alpha virt. eigenvalues -- 0.33169 0.33169 0.38750 0.53367 0.53367 Alpha virt. eigenvalues -- 0.53367 0.61294 0.61294 0.68668 0.68668 Alpha virt. eigenvalues -- 0.68668 0.70807 0.86313 0.99111 0.99111 Alpha virt. eigenvalues -- 0.99111 1.63785 1.63785 1.63785 1.80202 Alpha virt. eigenvalues -- 1.80202 1.80202 2.06108 2.06108 2.08717 Alpha virt. eigenvalues -- 2.08717 2.08717 2.35180 2.35180 2.35180 Alpha virt. eigenvalues -- 2.37141 2.60971 2.60971 2.89027 2.89027 Alpha virt. eigenvalues -- 2.89027 3.10568 3.43421 3.43421 3.43421 Alpha virt. eigenvalues -- 14.87378 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.614286 0.398334 0.398334 0.398334 0.398334 2 H 0.398334 0.931224 -0.043821 -0.043821 -0.043821 3 H 0.398334 -0.043821 0.931224 -0.043821 -0.043821 4 H 0.398334 -0.043821 -0.043821 0.931224 -0.043821 5 H 0.398334 -0.043821 -0.043821 -0.043821 0.931224 Mulliken charges: 1 1 B -0.207620 2 H -0.198095 3 H -0.198095 4 H -0.198095 5 H -0.198095 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 57.5292 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= -16.0022 YY= -16.0022 ZZ= -16.0022 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= -1.8873 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.0798 YYYY= -48.0798 ZZZZ= -48.0798 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.6623 XXZZ= -16.6623 YYZZ= -16.6623 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.013222119102D+01 E-N=-8.473712525349D+01 KE= 2.705357455397D+01 Symmetry A KE= 2.325582009832D+01 Symmetry B1 KE= 1.265918151885D+00 Symmetry B2 KE= 1.265918151885D+00 Symmetry B3 KE= 1.265918151885D+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=1.23643821 B2=1.23643821 B3=1.23643821 B4=1.23643821 A1=109.47122063 A2=109.47122063 A3=109.47122063 D1=120. D2=-120. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\B1H4(1-)\CESCHWARZ\31-J ul-2019\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\H4B(-1)\ \-1,1\B,0.,0.,0.\H,0.,0.,1.2364382056\H,1.1657251196,0.,-0.4121460685\ H,-0.5828625598,-1.0095475674,-0.4121460685\H,-0.5828625598,1.00954756 74,-0.4121460685\\Version=EM64L-G09RevD.01\State=1-A1\HF=-27.276554\RM SD=2.051e-09\RMSF=1.836e-06\Dipole=0.,0.,0.\Quadrupole=0.,0.,0.,0.,0., 0.\PG=TD [O(B1),4C3(H1)]\\@ EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 17:39:29 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/401917/Gau-4609.chk" ------- H4B(-1) ------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. B,0,0.,0.,0. H,0,0.,0.,1.2364382056 H,0,1.1657251196,0.,-0.4121460685 H,0,-0.5828625598,-1.0095475674,-0.4121460685 H,0,-0.5828625598,1.0095475674,-0.4121460685 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2364 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2364 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.2364 calculate D2E/DX2 analytically ! ! R4 R(1,5) 1.2364 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 1.236438 3 1 0 1.165725 0.000000 -0.412146 4 1 0 -0.582863 -1.009548 -0.412146 5 1 0 -0.582863 1.009548 -0.412146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.236438 0.000000 3 H 1.236438 2.019095 0.000000 4 H 1.236438 2.019095 2.019095 0.000000 5 H 1.236438 2.019095 2.019095 2.019095 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 0.713858 0.713858 0.713858 3 1 0 -0.713858 -0.713858 0.713858 4 1 0 -0.713858 0.713858 -0.713858 5 1 0 0.713858 -0.713858 -0.713858 --------------------------------------------------------------------- Rotational constants (GHZ): 123.0037886 123.0037886 123.0037886 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 17 symmetry adapted cartesian basis functions of A symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted cartesian basis functions of B3 symmetry. There are 15 symmetry adapted basis functions of A symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of B3 symmetry. 51 basis functions, 74 primitive gaussians, 53 cartesian basis functions 5 alpha electrons 5 beta electrons nuclear repulsion energy 10.1322211910 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 51 RedAO= T EigKep= 7.07D-03 NBF= 15 12 12 12 NBsUse= 51 1.00D-06 EigRej= -1.00D+00 NBFU= 15 12 12 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/401917/Gau-4609.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) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1785201. 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) = -27.2765539991 A.U. after 1 cycles NFock= 1 Conv=0.16D-09 -V/T= 2.0082 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 51 NBasis= 51 NAE= 5 NBE= 5 NFC= 0 NFV= 0 NROrb= 51 NOA= 5 NOB= 5 NVA= 46 NVB= 46 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. 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=1757711. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 2.56D-15 1.11D-08 XBig12= 2.52D+01 2.68D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 2.56D-15 1.11D-08 XBig12= 1.03D+00 5.71D-01. 9 vectors produced by pass 2 Test12= 2.56D-15 1.11D-08 XBig12= 3.11D-03 2.62D-02. 9 vectors produced by pass 3 Test12= 2.56D-15 1.11D-08 XBig12= 4.66D-05 2.85D-03. 9 vectors produced by pass 4 Test12= 2.56D-15 1.11D-08 XBig12= 3.81D-08 8.36D-05. 7 vectors produced by pass 5 Test12= 2.56D-15 1.11D-08 XBig12= 4.42D-11 3.22D-06. 3 vectors produced by pass 6 Test12= 2.56D-15 1.11D-08 XBig12= 4.04D-14 8.60D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 33.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (T2) (T2) (T2) Virtual (A1) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (A1) (A1) (T2) (T2) (T2) (T1) (T1) (T1) (T2) (T2) (T2) (E) (E) (T2) (T2) (T2) (T2) (T2) (T2) (A1) (E) (E) (T2) (T2) (T2) (A1) (T2) (T2) (T2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.43848 -0.25898 -0.06584 -0.06584 -0.06584 Alpha virt. eigenvalues -- 0.16816 0.18454 0.18454 0.18454 0.33169 Alpha virt. eigenvalues -- 0.33169 0.33169 0.38750 0.53367 0.53367 Alpha virt. eigenvalues -- 0.53367 0.61294 0.61294 0.68668 0.68668 Alpha virt. eigenvalues -- 0.68668 0.70807 0.86313 0.99111 0.99111 Alpha virt. eigenvalues -- 0.99111 1.63785 1.63785 1.63785 1.80202 Alpha virt. eigenvalues -- 1.80202 1.80202 2.06108 2.06108 2.08717 Alpha virt. eigenvalues -- 2.08717 2.08717 2.35180 2.35180 2.35180 Alpha virt. eigenvalues -- 2.37141 2.60971 2.60971 2.89027 2.89027 Alpha virt. eigenvalues -- 2.89027 3.10568 3.43421 3.43421 3.43421 Alpha virt. eigenvalues -- 14.87378 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 3.614286 0.398334 0.398334 0.398334 0.398334 2 H 0.398334 0.931224 -0.043821 -0.043821 -0.043821 3 H 0.398334 -0.043821 0.931224 -0.043821 -0.043821 4 H 0.398334 -0.043821 -0.043821 0.931224 -0.043821 5 H 0.398334 -0.043821 -0.043821 -0.043821 0.931224 Mulliken charges: 1 1 B -0.207620 2 H -0.198095 3 H -0.198095 4 H -0.198095 5 H -0.198095 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 APT charges: 1 1 B 0.331081 2 H -0.332770 3 H -0.332770 4 H -0.332770 5 H -0.332770 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -1.000000 Electronic spatial extent (au): = 57.5292 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= -16.0022 YY= -16.0022 ZZ= -16.0022 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= -1.8873 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -48.0798 YYYY= -48.0798 ZZZZ= -48.0798 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.6623 XXZZ= -16.6623 YYZZ= -16.6623 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.013222119102D+01 E-N=-8.473712519872D+01 KE= 2.705357453606D+01 Symmetry A KE= 2.325582009146D+01 Symmetry B1 KE= 1.265918148200D+00 Symmetry B2 KE= 1.265918148200D+00 Symmetry B3 KE= 1.265918148200D+00 Exact polarizability: 33.223 0.000 33.223 0.000 0.000 33.223 Approx polarizability: 39.291 0.000 39.291 0.000 0.000 39.291 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0008 0.0008 0.0008 37.1611 37.1611 37.1611 Low frequencies --- 1079.7018 1079.7018 1079.7018 Diagonal vibrational polarizability: 4.0055527 4.0055526 4.0055526 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 -- 1079.7018 1079.7018 1079.7018 Red. masses -- 1.1968 1.1968 1.1968 Frc consts -- 0.8220 0.8220 0.8220 IR Inten -- 40.6574 40.6574 40.6574 Atom AN X Y Z X Y Z X Y Z 1 5 0.13 -0.05 -0.02 0.02 0.10 -0.09 0.05 0.08 0.10 2 1 -0.46 0.30 0.20 -0.03 -0.40 0.45 0.17 0.03 -0.07 3 1 -0.38 0.37 -0.07 0.26 -0.10 0.04 -0.17 -0.31 -0.49 4 1 -0.31 -0.05 0.35 -0.37 -0.17 0.10 -0.09 -0.46 -0.33 5 1 -0.23 -0.13 -0.22 -0.08 -0.46 0.38 -0.43 -0.12 -0.23 4 5 6 E E T2 Frequencies -- 1193.1694 1193.1694 2241.4446 Red. masses -- 1.0078 1.0078 1.1022 Frc consts -- 0.8454 0.8454 3.2625 IR Inten -- 0.0000 0.0000 572.5779 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 0.10 0.00 0.00 2 1 0.05 -0.38 0.32 0.40 -0.16 -0.25 -0.26 -0.30 -0.30 3 1 -0.05 0.38 0.32 -0.40 0.16 -0.25 -0.27 -0.30 0.30 4 1 -0.05 -0.38 -0.32 -0.40 -0.16 0.25 -0.26 0.30 -0.30 5 1 0.05 0.38 -0.32 0.40 0.16 0.25 -0.27 0.30 0.30 7 8 9 T2 T2 A1 Frequencies -- 2241.4446 2241.4446 2276.2172 Red. masses -- 1.1022 1.1022 1.0078 Frc consts -- 3.2625 3.2625 3.0765 IR Inten -- 572.5779 572.5779 0.0000 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 -0.10 0.00 0.00 0.00 0.10 0.00 0.00 0.00 2 1 0.29 0.26 0.29 -0.31 -0.31 -0.27 -0.29 -0.29 -0.29 3 1 0.30 0.27 -0.30 0.29 0.29 -0.26 0.29 0.29 -0.29 4 1 -0.30 0.27 -0.30 -0.29 0.29 -0.26 0.29 -0.29 0.29 5 1 -0.29 0.26 0.29 0.30 -0.30 -0.27 -0.29 0.29 0.29 ------------------- - 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 -- 14.672241 14.672241 14.672241 X -0.036955 0.130838 0.990715 Y 0.929398 0.368813 -0.014039 Z -0.367225 0.920249 -0.135230 This molecule is a spherical top. Rotational symmetry number 12. Rotational temperatures (Kelvin) 5.90324 5.90324 5.90324 Rotational constants (GHZ): 123.00379 123.00379 123.00379 Zero-point vibrational energy 87482.9 (Joules/Mol) 20.90891 (Kcal/Mol) Vibrational temperatures: 1553.45 1553.45 1553.45 1716.70 1716.70 (Kelvin) 3224.93 3224.93 3224.93 3274.96 Zero-point correction= 0.033320 (Hartree/Particle) Thermal correction to Energy= 0.036269 Thermal correction to Enthalpy= 0.037213 Thermal correction to Gibbs Free Energy= 0.015722 Sum of electronic and zero-point Energies= -27.243234 Sum of electronic and thermal Energies= -27.240285 Sum of electronic and thermal Enthalpies= -27.239341 Sum of electronic and thermal Free Energies= -27.260832 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 22.759 7.292 45.232 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 34.071 Rotational 0.889 2.981 10.871 Vibrational 20.982 1.330 0.290 Q Log10(Q) Ln(Q) Total Bot 0.586622D-07 -7.231642 -16.651471 Total V=0 0.124359D+09 8.094677 18.638683 Vib (Bot) 0.482609D-15 -15.316405 -35.267325 Vib (V=0) 0.102309D+01 0.009914 0.022828 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.229273D+07 6.360353 14.645254 Rotational 0.530164D+02 1.724410 3.970600 ***** 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 0.000003556 3 1 0.000003353 0.000000000 -0.000001185 4 1 -0.000001676 -0.000002903 -0.000001185 5 1 -0.000001676 0.000002903 -0.000001185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003556 RMS 0.000001836 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000003556 RMS 0.000001901 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 0.17945 R2 0.00605 0.17945 R3 0.00605 0.00605 0.17945 R4 0.00605 0.00605 0.00605 0.17945 A1 0.00164 0.00164 -0.00103 -0.00225 0.01488 A2 0.00257 -0.00066 0.00286 -0.00476 -0.00628 A3 0.00501 -0.00402 -0.00446 0.00347 -0.00974 A4 -0.00066 0.00257 0.00286 -0.00476 -0.00628 A5 -0.00402 0.00501 -0.00446 0.00347 -0.00974 A6 -0.00453 -0.00453 0.00423 0.00484 0.01716 D1 -0.00317 -0.00317 -0.00224 0.00858 -0.01054 D2 0.00261 0.00261 -0.00672 0.00149 0.00630 D3 -0.00344 0.00605 -0.00336 0.00075 0.00315 D4 -0.00605 0.00344 0.00336 -0.00075 -0.00315 A2 A3 A4 A5 A6 A2 0.02839 A3 -0.01706 0.05546 A4 -0.00098 0.01755 0.02839 A5 0.01755 -0.02634 -0.01706 0.05546 A6 -0.02163 -0.01986 -0.02163 -0.01986 0.06582 D1 -0.00910 0.01163 -0.00910 0.01163 0.00547 D2 -0.00739 0.00590 -0.00739 0.00590 -0.00332 D3 -0.01108 -0.00090 0.00369 0.00680 -0.00166 D4 -0.00369 -0.00680 0.01108 0.00090 0.00166 D1 D2 D3 D4 D1 0.02405 D2 0.00134 0.01494 D3 0.00067 0.00747 0.01514 D4 -0.00067 -0.00747 0.00767 0.01514 ITU= 0 Eigenvalues --- 0.03009 0.03397 0.05179 0.09826 0.09842 Eigenvalues --- 0.17497 0.17497 0.17540 0.19761 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000962 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.37D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.33653 0.00000 0.00000 0.00002 0.00002 2.33655 R2 2.33653 0.00000 0.00000 0.00002 0.00002 2.33655 R3 2.33653 0.00000 0.00000 0.00002 0.00002 2.33655 R4 2.33653 0.00000 0.00000 0.00002 0.00002 2.33655 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 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000018 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-1.279837D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2364 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2364 -DE/DX = 0.0 ! ! R3 R(1,4) 1.2364 -DE/DX = 0.0 ! ! R4 R(1,5) 1.2364 -DE/DX = 0.0 ! ! 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 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\B1H4(1-)\CESCHWARZ\31-J ul-2019\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\H4B(-1)\\-1,1\B,0.,0.,0.\H,0.,0.,1.2364382056\H,1.1657 251196,0.,-0.4121460685\H,-0.5828625598,-1.0095475674,-0.4121460685\H, -0.5828625598,1.0095475674,-0.4121460685\\Version=EM64L-G09RevD.01\Sta te=1-A1\HF=-27.276554\RMSD=1.636e-10\RMSF=1.836e-06\ZeroPoint=0.033320 5\Thermal=0.0362693\Dipole=0.,0.,0.\DipoleDeriv=0.331081,0.,0.,0.,0.33 1081,0.,0.,0.,0.331081,-0.1567066,0.,0.,0.,-0.1567066,0.,0.,0.,-0.6848 975,-0.6262096,0.,0.1659944,0.,-0.1567066,0.,0.1659944,0.,-0.2153945,- 0.2740824,-0.2033007,-0.0829972,-0.2033007,-0.5088339,-0.1437553,-0.08 29972,-0.1437553,-0.2153945,-0.2740824,0.2033007,-0.0829972,0.2033007, -0.5088339,0.1437553,-0.0829972,0.1437553,-0.2153945\Polar=33.2226751, 0.,33.2226751,0.,0.,33.2226751\PG=TD [O(B1),4C3(H1)]\NImag=0\\0.281647 57,0.,0.28164757,0.,0.,0.28164757,-0.02790684,0.,0.,0.02742999,0.,-0.0 2790684,0.,0.,0.02742999,0.,0.,-0.15542199,0.,0.,0.17945152,-0.1412536 4,0.,0.04007414,0.00006305,0.,0.00358729,0.16256024,0.,-0.02790684,0., 0.,0.00025485,0.,0.,0.02742999,0.04007414,0.,-0.04207519,0.01924630,0. ,-0.00800984,-0.04777576,0.,0.04432127,-0.05624354,-0.04908060,-0.0200 3707,0.00020690,-0.00008305,-0.00179365,-0.01068482,-0.01574222,-0.005 77234,0.06121256,-0.04908060,-0.11291694,-0.03470523,-0.00008305,0.000 11100,-0.00310668,-0.00295669,0.00011100,0.00095726,0.05851311,0.12877 768,-0.02003707,-0.03470523,-0.04207519,-0.00962315,-0.01666778,-0.008 00984,0.00205716,0.00547763,0.00288188,0.02388788,0.04137502,0.0443212 7,-0.05624354,0.04908060,-0.02003707,0.00020690,0.00008305,-0.00179365 ,-0.01068482,0.01574222,-0.00577234,0.00550891,-0.00639276,0.00371518, 0.06121256,0.04908060,-0.11291694,0.03470523,0.00008305,0.00011100,0.0 0310668,0.00295669,0.00011100,-0.00095726,0.00639276,-0.01608274,0.004 52037,-0.05851311,0.12877768,-0.02003707,0.03470523,-0.04207519,-0.009 62315,0.01666778,-0.00800984,0.00205716,-0.00547763,0.00288188,0.00371 518,-0.00452037,0.00288188,0.02388788,-0.04137502,0.04432128\\0.,0.,0. ,0.,0.,-0.00000356,-0.00000335,0.,0.00000119,0.00000168,0.00000290,0.0 0000119,0.00000168,-0.00000290,0.00000119\\\@ A successful marriage requires falling in love many times, always with the same person. -- Mignon McLaughlin Job cpu time: 0 days 0 hours 0 minutes 7.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Jul 31 17:39:42 2019.