Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509655/Gau-5750.inp" -scrdir="/scratch/webmo-13362/509655/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5751. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=1,6=6,7=1,11=2,25=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; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=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; 1/18=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; --------------- H3B mono-borane --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B H 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 Variables: B1 1.12 B2 1.12 B3 1.12 A1 120. A2 120. D1 180. 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 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.120000 3 1 0 0.969948 0.000000 -0.560000 4 1 0 -0.969948 0.000000 -0.560000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.120000 0.000000 3 H 1.120000 1.939897 0.000000 4 H 1.120000 1.939897 1.939897 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 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 0.000000 1.120000 0.000000 3 1 0 0.969948 -0.560000 0.000000 4 1 0 -0.969948 -0.560000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 266.5046261 266.5046261 133.2523131 Standard basis: 6-31G(d) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.9055535530 Hartrees. NAtoms= 4 NActive= 4 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= 21 RedAO= T EigKep= 2.13D-02 NBF= 12 1 5 3 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 5 3 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=10385738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6045386496 A.U. after 8 cycles NFock= 8 Conv=0.91D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.74835 -0.52438 -0.35891 -0.35891 Alpha virt. eigenvalues -- -0.06249 0.19713 0.19713 0.19958 0.37370 Alpha virt. eigenvalues -- 0.37370 0.45052 0.45417 0.96223 0.96223 Alpha virt. eigenvalues -- 0.98168 1.24918 1.24918 1.64776 1.84896 Alpha virt. eigenvalues -- 1.84896 3.41512 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.775887 0.420006 0.420006 0.420006 2 H 0.420006 0.621400 -0.026688 -0.026688 3 H 0.420006 -0.026688 0.621400 -0.026688 4 H 0.420006 -0.026688 -0.026688 0.621400 Mulliken charges: 1 1 B -0.035907 2 H 0.011969 3 H 0.011969 4 H 0.011969 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.000000 Electronic spatial extent (au): = 31.4720 Charge= -0.0000 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= -8.7724 YY= -8.7724 ZZ= -6.7106 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6873 YY= -0.6873 ZZ= 1.3745 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0462 ZZZ= -0.0000 XYY= 0.0000 XXY= -0.0462 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -20.1345 YYYY= -20.1345 ZZZZ= -6.1727 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -6.7115 XXZZ= -4.5535 YYZZ= -4.5535 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 7.905553552965D+00 E-N=-7.655453882600D+01 KE= 2.655590973344D+01 Symmetry A1 KE= 2.501385145275D+01 Symmetry A2 KE= 2.126380814988D-34 Symmetry B1 KE= 1.542058280690D+00 Symmetry B2 KE= 2.713625171635D-33 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 0.042958606 3 1 0.037203244 -0.000000000 -0.021479303 4 1 -0.037203244 -0.000000000 -0.021479303 ------------------------------------------------------------------- Cartesian Forces: Max 0.042958606 RMS 0.021479303 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042958606 RMS 0.028123009 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.31564 R2 0.00000 0.31564 R3 0.00000 0.00000 0.31564 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00367 ITU= 0 Eigenvalues --- 0.00367 0.16000 0.16000 0.31564 0.31564 Eigenvalues --- 0.31564 RFO step: Lambda=-1.66607024D-02 EMin= 3.67288204D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.08463175 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.07D-15 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11649 0.04296 0.00000 0.12928 0.12928 2.24577 R2 2.11649 0.04296 0.00000 0.12928 0.12928 2.24577 R3 2.11649 0.04296 0.00000 0.12928 0.12928 2.24577 A1 2.09440 -0.00000 0.00000 -0.00000 -0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.042959 0.000450 NO RMS Force 0.028123 0.000300 NO Maximum Displacement 0.129277 0.001800 NO RMS Displacement 0.084632 0.001200 NO Predicted change in Energy=-8.748013D-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 1.188411 3 1 0 1.029194 0.000000 -0.594205 4 1 0 -1.029194 -0.000000 -0.594205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.188411 0.000000 3 H 1.188411 2.058387 0.000000 4 H 1.188411 2.058387 2.058387 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 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 0.000000 1.188411 0.000000 3 1 0 1.029194 -0.594205 0.000000 4 1 0 -1.029194 -0.594205 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 236.7052151 236.7052151 118.3526075 Standard basis: 6-31G(d) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4504726039 Hartrees. NAtoms= 4 NActive= 4 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= 21 RedAO= T EigKep= 2.59D-02 NBF= 12 1 5 3 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 5 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/509655/Gau-5751.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') (E') (E') Virtual (A2") (E') (E') (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A1') ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+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=10385738. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6129595577 A.U. after 8 cycles NFock= 8 Conv=0.12D-08 -V/T= 2.0107 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 0.002656498 3 1 0.002300595 -0.000000000 -0.001328249 4 1 -0.002300595 0.000000000 -0.001328249 ------------------------------------------------------------------- Cartesian Forces: Max 0.002656498 RMS 0.001328249 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002656498 RMS 0.001739086 Search for a local minimum. Step number 2 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.42D-03 DEPred=-8.75D-03 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 5.0454D-01 6.7174D-01 Trust test= 9.63D-01 RLast= 2.24D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.31434 R2 -0.00130 0.31434 R3 -0.00130 -0.00130 0.31434 A1 0.00000 0.00000 0.00000 0.16000 A2 -0.00000 -0.00000 -0.00000 -0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 -0.00000 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00367 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00367 0.16000 0.16000 0.31175 0.31564 Eigenvalues --- 0.31564 RFO step: Lambda= 0.00000000D+00 EMin= 3.67288204D-03 Quartic linear search produced a step of 0.07945. Iteration 1 RMS(Cart)= 0.00672412 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.71D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24577 0.00266 0.01027 0.00000 0.01027 2.25604 R2 2.24577 0.00266 0.01027 -0.00000 0.01027 2.25604 R3 2.24577 0.00266 0.01027 -0.00000 0.01027 2.25604 A1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002656 0.000450 NO RMS Force 0.001739 0.000300 NO Maximum Displacement 0.010271 0.001800 NO RMS Displacement 0.006724 0.001200 NO Predicted change in Energy=-3.252291D-05 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 1.193846 3 1 0 1.033901 -0.000000 -0.596923 4 1 0 -1.033901 0.000000 -0.596923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193846 0.000000 3 H 1.193846 2.067802 0.000000 4 H 1.193846 2.067802 2.067802 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 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 0.000000 1.193846 -0.000000 3 1 0 1.033901 -0.596923 0.000000 4 1 0 -1.033901 -0.596923 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.5547872 234.5547872 117.2773936 Standard basis: 6-31G(d) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4165522304 Hartrees. NAtoms= 4 NActive= 4 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= 21 RedAO= T EigKep= 2.63D-02 NBF= 12 1 5 3 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 5 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/509655/Gau-5751.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') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=10385738. 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) = -26.6130000917 A.U. after 6 cycles NFock= 6 Conv=0.11D-08 -V/T= 2.0114 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 -0.000013867 3 1 -0.000012009 -0.000000000 0.000006934 4 1 0.000012009 0.000000000 0.000006934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013867 RMS 0.000006934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000013867 RMS 0.000009078 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.05D-05 DEPred=-3.25D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 8.4853D-01 5.3371D-02 Trust test= 1.25D+00 RLast= 1.78D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.29709 R2 -0.01855 0.29709 R3 -0.01855 -0.01855 0.29709 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 -0.00000 0.00367 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00367 0.16000 0.16000 0.25998 0.31564 Eigenvalues --- 0.31564 RFO step: Lambda= 0.00000000D+00 EMin= 3.67288204D-03 Quartic linear search produced a step of -0.00526. Iteration 1 RMS(Cart)= 0.00003538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 7.46D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25604 -0.00001 -0.00005 0.00000 -0.00005 2.25599 R2 2.25604 -0.00001 -0.00005 -0.00000 -0.00005 2.25599 R3 2.25604 -0.00001 -0.00005 -0.00000 -0.00005 2.25599 A1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-1.109307D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1938 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1938 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -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 1.193846 3 1 0 1.033901 0.000000 -0.596923 4 1 0 -1.033901 -0.000000 -0.596923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193846 0.000000 3 H 1.193846 2.067802 0.000000 4 H 1.193846 2.067802 2.067802 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 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 0.000000 1.193846 -0.000000 3 1 0 1.033901 -0.596923 -0.000000 4 1 0 -1.033901 -0.596923 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.5547872 234.5547872 117.2773936 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77155 -0.51283 -0.35140 -0.35140 Alpha virt. eigenvalues -- -0.06549 0.16773 0.18012 0.18012 0.38398 Alpha virt. eigenvalues -- 0.38398 0.44453 0.47362 0.91647 0.91647 Alpha virt. eigenvalues -- 0.92038 1.25305 1.25305 1.58727 1.74982 Alpha virt. eigenvalues -- 1.74982 3.39571 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.774552 0.408201 0.408201 0.408201 2 H 0.408201 0.641523 -0.024721 -0.024721 3 H 0.408201 -0.024721 0.641523 -0.024721 4 H 0.408201 -0.024721 -0.024721 0.641523 Mulliken charges: 1 1 B 0.000845 2 H -0.000282 3 H -0.000282 4 H -0.000282 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.000000 Electronic spatial extent (au): = 33.8860 Charge= 0.0000 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= -9.0317 YY= -9.0317 ZZ= -6.9769 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6850 YY= -0.6850 ZZ= 1.3699 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0985 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0985 XXZ= -0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.4842 YYYY= -22.4842 ZZZZ= -6.6291 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -7.4947 XXZZ= -5.0687 YYZZ= -5.0687 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 7.416552230442D+00 E-N=-7.539625827991D+01 KE= 2.631416883010D+01 Symmetry A1 KE= 2.485533774492D+01 Symmetry A2 KE= 1.928469215632D-34 Symmetry B1 KE= 1.458831085180D+00 Symmetry B2 KE= 2.543258700498D-33 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 Variables: B1=1.19384583 B2=1.19384583 B3=1.19384583 A1=120. A2=120. D1=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\B1H3\BESSELMAN\25-Jul-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\H3B mono-borane\\0,1\ B,0.,0.,0.\H,0.,0.,1.1938458335\H,1.03390082,0.,-0.5969229168\H,-1.033 90082,0.,-0.5969229168\\Version=ES64L-G16RevC.01\State=1-A1'\HF=-26.61 30001\RMSD=1.110e-09\RMSF=6.934e-06\Dipole=0.,0.,0.\Quadrupole=-0.5092 472,1.0184944,-0.5092472,0.,0.,0.\PG=D03H [O(B1),3C2(H1)]\\@ The archive entry for this job was punched. A HARD FALL SHOULD MEAN A HIGH BOUNCE IF ONE IS MADE OF THE RIGHT MATERIAL. -- THE CHEMIST ANALYST, MARCH 1950 Job cpu time: 0 days 0 hours 0 minutes 50.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.3 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 07:13:13 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-13362/509655/Gau-5751.chk" --------------- H3B mono-borane --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). B,0,0.,0.,0. H,0,0.,0.,1.1938458335 H,0,1.03390082,0.,-0.5969229168 H,0,-1.03390082,0.,-0.5969229168 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1938 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1938 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1938 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 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 1.193846 3 1 0 1.033901 0.000000 -0.596923 4 1 0 -1.033901 -0.000000 -0.596923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.193846 0.000000 3 H 1.193846 2.067802 0.000000 4 H 1.193846 2.067802 2.067802 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 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 0.000000 1.193846 -0.000000 3 1 0 1.033901 -0.596923 0.000000 4 1 0 -1.033901 -0.596923 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.5547872 234.5547872 117.2773936 Standard basis: 6-31G(d) (6D, 7F) There are 12 symmetry adapted cartesian basis functions of A1 symmetry. There are 1 symmetry adapted cartesian basis functions of A2 symmetry. There are 5 symmetry adapted cartesian basis functions of B1 symmetry. There are 3 symmetry adapted cartesian basis functions of B2 symmetry. There are 12 symmetry adapted basis functions of A1 symmetry. There are 1 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 3 symmetry adapted basis functions of B2 symmetry. 21 basis functions, 40 primitive gaussians, 21 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4165522304 Hartrees. NAtoms= 4 NActive= 4 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= 21 RedAO= T EigKep= 2.63D-02 NBF= 12 1 5 3 NBsUse= 21 1.00D-06 EigRej= -1.00D+00 NBFU= 12 1 5 3 Initial guess from the checkpoint file: "/scratch/webmo-13362/509655/Gau-5751.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') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=10385738. 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(RB3LYP) = -26.6130000917 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0114 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 21 NBasis= 21 NAE= 4 NBE= 4 NFC= 0 NFV= 0 NROrb= 21 NOA= 4 NOB= 4 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 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=1111 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=10347342. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 7.56D-16 1.11D-08 XBig12= 8.48D+00 2.13D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 7.56D-16 1.11D-08 XBig12= 6.00D-02 1.39D-01. 9 vectors produced by pass 2 Test12= 7.56D-16 1.11D-08 XBig12= 4.81D-05 3.09D-03. 7 vectors produced by pass 3 Test12= 7.56D-16 1.11D-08 XBig12= 3.71D-07 2.51D-04. 6 vectors produced by pass 4 Test12= 7.56D-16 1.11D-08 XBig12= 2.96D-10 8.26D-06. 3 vectors produced by pass 5 Test12= 7.56D-16 1.11D-08 XBig12= 7.19D-15 4.72D-08. InvSVY: IOpt=1 It= 1 EMax= 5.56D-17 Solved reduced A of dimension 43 with 9 vectors. Isotropic polarizability for W= 0.000000 13.11 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') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77155 -0.51283 -0.35140 -0.35140 Alpha virt. eigenvalues -- -0.06549 0.16773 0.18012 0.18012 0.38398 Alpha virt. eigenvalues -- 0.38398 0.44453 0.47362 0.91647 0.91647 Alpha virt. eigenvalues -- 0.92038 1.25305 1.25305 1.58727 1.74982 Alpha virt. eigenvalues -- 1.74982 3.39571 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.774552 0.408201 0.408201 0.408201 2 H 0.408201 0.641523 -0.024721 -0.024721 3 H 0.408201 -0.024721 0.641523 -0.024721 4 H 0.408201 -0.024721 -0.024721 0.641523 Mulliken charges: 1 1 B 0.000845 2 H -0.000282 3 H -0.000282 4 H -0.000282 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 APT charges: 1 1 B 0.522328 2 H -0.174105 3 H -0.174108 4 H -0.174108 Sum of APT charges = 0.00001 APT charges with hydrogens summed into heavy atoms: 1 1 B 0.000006 Electronic spatial extent (au): = 33.8860 Charge= 0.0000 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= -9.0317 YY= -9.0317 ZZ= -6.9769 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6850 YY= -0.6850 ZZ= 1.3699 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0985 ZZZ= -0.0000 XYY= 0.0000 XXY= -0.0985 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.4842 YYYY= -22.4842 ZZZZ= -6.6291 XXXY= 0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -7.4947 XXZZ= -5.0687 YYZZ= -5.0687 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 7.416552230442D+00 E-N=-7.539625827991D+01 KE= 2.631416883010D+01 Symmetry A1 KE= 2.485533774492D+01 Symmetry A2 KE= 1.928469215632D-34 Symmetry B1 KE= 1.458831085180D+00 Symmetry B2 KE= 2.543258700498D-33 Exact polarizability: 15.732 -0.000 15.732 0.000 -0.000 7.876 Approx polarizability: 18.450 -0.000 18.450 -0.000 -0.000 9.885 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 --- -0.9594 -0.0738 0.0010 5.4644 5.5480 12.9810 Low frequencies --- 1160.2648 1213.5082 1213.5087 Diagonal vibrational polarizability: 0.7499423 0.7498873 1.8750629 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 A2" E' E' Frequencies -- 1160.2648 1213.5082 1213.5087 Red. masses -- 1.2531 1.1068 1.1068 Frc consts -- 0.9939 0.9603 0.9603 IR Inten -- 93.7987 15.3104 15.3092 Atom AN X Y Z X Y Z X Y Z 1 5 -0.00 0.00 -0.16 -0.10 -0.00 0.00 0.00 -0.10 -0.00 2 1 0.00 -0.00 0.57 0.81 -0.00 -0.00 -0.00 -0.08 0.00 3 1 0.00 0.00 0.57 0.14 0.39 -0.00 0.39 0.59 0.00 4 1 0.00 -0.00 0.57 0.14 -0.39 -0.00 -0.39 0.59 0.00 4 5 6 A1' E' E' Frequencies -- 2593.6803 2725.9175 2725.9188 Red. masses -- 1.0078 1.1277 1.1277 Frc consts -- 3.9946 4.9370 4.9370 IR Inten -- 0.0000 129.8167 129.8074 Atom AN X Y Z X Y Z X Y Z 1 5 -0.00 0.00 0.00 -0.11 0.00 0.00 -0.00 -0.11 -0.00 2 1 -0.00 0.58 -0.00 -0.01 -0.00 -0.00 -0.00 0.81 0.00 3 1 0.50 -0.29 -0.00 0.61 -0.36 -0.00 -0.36 0.19 0.00 4 1 -0.50 -0.29 -0.00 0.61 0.36 -0.00 0.36 0.19 0.00 ------------------- - 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 Molecular mass: 14.03278 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.694327 7.694327 15.388654 X -0.525731 0.850651 0.000000 Y 0.850651 0.525731 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 11.25686 11.25686 5.62843 Rotational constants (GHZ): 234.55479 234.55479 117.27739 Zero-point vibrational energy 69579.6 (Joules/Mol) 16.62992 (Kcal/Mol) Vibrational temperatures: 1669.36 1745.97 1745.97 3731.73 3921.99 (Kelvin) 3921.99 Zero-point correction= 0.026501 (Hartree/Particle) Thermal correction to Energy= 0.029385 Thermal correction to Enthalpy= 0.030330 Thermal correction to Gibbs Free Energy= 0.008946 Sum of electronic and zero-point Energies= -26.586499 Sum of electronic and thermal Energies= -26.583615 Sum of electronic and thermal Enthalpies= -26.582670 Sum of electronic and thermal Free Energies= -26.604054 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.440 6.589 45.005 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 33.864 Rotational 0.889 2.981 11.013 Vibrational 16.662 0.627 0.127 Q Log10(Q) Ln(Q) Total Bot 0.767223D-04 -4.115078 -9.475318 Total V=0 0.118779D+09 8.074739 18.592773 Vib (Bot) 0.652059D-12 -12.185713 -28.058641 Vib (V=0) 0.100949D+01 0.004104 0.009449 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.206619D+07 6.315169 14.541215 Rotational 0.569463D+02 1.755465 4.042108 ***** 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 -0.000013867 3 1 -0.000012009 0.000000000 0.000006934 4 1 0.000012009 -0.000000000 0.000006934 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013867 RMS 0.000006934 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000013867 RMS 0.000009078 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 A1 A2 R1 0.25266 R2 0.00196 0.25266 R3 0.00196 0.00196 0.25266 A1 0.00415 0.00415 -0.00831 0.05674 A2 0.00415 -0.00831 0.00415 -0.02837 0.05674 A3 -0.00831 0.00415 0.00415 -0.02837 -0.02837 D1 -0.00000 0.00000 0.00000 -0.00000 -0.00000 A3 D1 A3 0.05674 D1 0.00000 0.05125 ITU= 0 Eigenvalues --- 0.05125 0.08418 0.08418 0.25163 0.25164 Eigenvalues --- 0.25657 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003538 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.36D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25604 -0.00001 0.00000 -0.00005 -0.00005 2.25599 R2 2.25604 -0.00001 0.00000 -0.00005 -0.00005 2.25599 R3 2.25604 -0.00001 0.00000 -0.00005 -0.00005 2.25599 A1 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A2 2.09440 -0.00000 0.00000 -0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000035 0.001200 YES Predicted change in Energy=-1.124257D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1938 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1938 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1938 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.131134D+02 0.194320D+01 0.216210D+01 aniso 0.785540D+01 0.116405D+01 0.129518D+01 xx 0.157322D+02 0.233126D+01 0.259388D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.787644D+01 0.116717D+01 0.129865D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.157315D+02 0.233117D+01 0.259378D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\B1H3\BESSELMAN\25-Jul-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\H3B mono-borane\\0,1\B,0.,0.,0.\H,0.,0.,1.1938458335\H,1.03390082,0 .,-0.5969229168\H,-1.03390082,0.,-0.5969229168\\Version=ES64L-G16RevC. 01\State=1-A1'\HF=-26.6130001\RMSD=0.000e+00\RMSF=6.934e-06\ZeroPoint= 0.0265015\Thermal=0.0293855\ETot=-26.5836146\HTot=-26.5826704\GTot=-26 .6040536\Dipole=0.,0.,0.\DipoleDeriv=0.5446448,0.,0.,0.,0.4777253,0.,0 .,0.,0.5446127,-0.0920855,0.,0.,0.,-0.1592473,0.,0.,0.,-0.2709826,-0.2 26269,0.,0.0774656,0.,-0.1592431,0.,0.0774636,0.,-0.1368124,-0.226269, 0.,-0.0774656,0.,-0.1592431,0.,-0.0774636,0.,-0.1368124\Polar=15.73215 51,0.,7.8764423,0.,0.,15.7315335\Quadrupole=-0.5092472,1.0184944,-0.50 92472,0.,0.,0.\PG=D03H [O(B1),3C2(H1)]\NImag=0\\0.42261618,0.,0.120847 79,0.,0.,0.42261963,-0.04060951,0.,0.,0.03345256,0.,-0.04028136,0.,0., 0.01342788,0.,0.,-0.24113682,0.,0.,0.25265921,-0.19100416,0.,0.0868308 0,0.00357852,0.,-0.00106713,0.19785755,0.,-0.04028229,0.,0.,0.01342674 ,0.,0.,0.01342788,0.08683053,0.,-0.09074137,0.01724407,0.,-0.00576124, -0.09491926,0.,0.08825422,-0.19100416,0.,-0.08683080,0.00357852,0.,0.0 0106713,-0.01043112,0.,-0.00915560,0.19785755,0.,-0.04028229,0.,0.,0.0 1342674,0.,0.,0.01342674,0.,0.,0.01342788,-0.08683053,0.,-0.09074137,- 0.01724407,0.,-0.00576124,0.00915560,0.,0.00824841,0.09491926,0.,0.088 25422\\0.,0.,0.,0.,0.,0.00001387,0.00001201,0.,-0.00000693,-0.00001201 ,0.,-0.00000693\\\@ The archive entry for this job was punched. One man practicing sportsmanship is far better than 50 preaching it. -- Knute K. Rockne Job cpu time: 0 days 0 hours 0 minutes 30.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 3.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 07:13:16 2020.