Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102013/Gau-11602.inp" -scrdir="/home/scan-user-1/run/102013/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 11603. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 14-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8289189.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- BH3NH3 opt ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. -0.86778 H -0.54898 0.96763 -1.26111 N 0. 0. 0.71222 H -0.82003 -0.46524 1.04556 H 0.81292 -0.47754 1.04556 H -0.5635 -0.95925 -1.26111 H 0.0071 0.94278 1.04556 H 1.11248 -0.00838 -1.26111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.18 estimate D2E/DX2 ! ! R2 R(1,3) 1.58 estimate D2E/DX2 ! ! R3 R(1,6) 1.18 estimate D2E/DX2 ! ! R4 R(1,8) 1.18 estimate D2E/DX2 ! ! R5 R(3,4) 1.0 estimate D2E/DX2 ! ! R6 R(3,5) 1.0 estimate D2E/DX2 ! ! R7 R(3,7) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,6) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(6,1,8) 109.4713 estimate D2E/DX2 ! ! A7 A(1,3,4) 109.4713 estimate D2E/DX2 ! ! A8 A(1,3,5) 109.4713 estimate D2E/DX2 ! ! A9 A(1,3,7) 109.4713 estimate D2E/DX2 ! ! A10 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A11 A(4,3,7) 109.4712 estimate D2E/DX2 ! ! A12 A(5,3,7) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 90.0 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -150.0 estimate D2E/DX2 ! ! D3 D(2,1,3,7) -30.0 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -30.0 estimate D2E/DX2 ! ! D5 D(6,1,3,5) 90.0 estimate D2E/DX2 ! ! D6 D(6,1,3,7) -150.0 estimate D2E/DX2 ! ! D7 D(8,1,3,4) -150.0 estimate D2E/DX2 ! ! D8 D(8,1,3,5) -30.0 estimate D2E/DX2 ! ! D9 D(8,1,3,7) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 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 -0.867778 2 1 0 -0.548982 0.967630 -1.261111 3 7 0 0.000000 0.000000 0.712222 4 1 0 -0.820025 -0.465239 1.045556 5 1 0 0.812922 -0.477543 1.045556 6 1 0 -0.563501 -0.959247 -1.261111 7 1 0 0.007104 0.942782 1.045556 8 1 0 1.112483 -0.008382 -1.261111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 N 1.580000 2.265333 0.000000 4 H 2.133011 2.728972 1.000000 0.000000 5 H 2.133011 3.043685 1.000001 1.632993 0.000000 6 H 1.180000 1.926932 2.265332 2.372880 2.728973 7 H 2.133011 2.372880 1.000000 1.632993 1.632993 8 H 1.180000 1.926932 2.265333 3.043685 2.372880 6 7 8 6 H 0.000000 7 H 3.043685 0.000000 8 H 1.926932 2.728972 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.867778 2 1 0 -0.967630 -0.548982 -1.261111 3 7 0 0.000000 0.000000 0.712222 4 1 0 0.465239 -0.820025 1.045556 5 1 0 0.477543 0.812921 1.045556 6 1 0 0.959247 -0.563501 -1.261111 7 1 0 -0.942782 0.007104 1.045556 8 1 0 0.008383 1.112483 -1.261111 --------------------------------------------------------------------- Rotational constants (GHZ): 78.6012745 18.9135381 18.9135381 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7571000476 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 7.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2169933086 A.U. after 12 cycles NFock= 12 Conv=0.34D-09 -V/T= 2.0073 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41479 -6.65391 -0.96507 -0.56524 -0.56524 Alpha occ. eigenvalues -- -0.51438 -0.35851 -0.25753 -0.25753 Alpha virt. eigenvalues -- 0.03148 0.10421 0.10421 0.21536 0.23227 Alpha virt. eigenvalues -- 0.23227 0.26895 0.45769 0.45769 0.47918 Alpha virt. eigenvalues -- 0.66551 0.67487 0.67487 0.80612 0.80807 Alpha virt. eigenvalues -- 0.80807 0.88572 0.94504 0.94504 1.05443 Alpha virt. eigenvalues -- 1.16923 1.16923 1.46972 1.57071 1.57071 Alpha virt. eigenvalues -- 1.70504 1.84001 1.84001 2.00220 2.10557 Alpha virt. eigenvalues -- 2.20190 2.20190 2.26470 2.26470 2.32678 Alpha virt. eigenvalues -- 2.50397 2.50397 2.58023 2.70261 2.74109 Alpha virt. eigenvalues -- 2.74109 2.96965 2.96965 3.11150 3.22135 Alpha virt. eigenvalues -- 3.27896 3.27896 3.41845 3.41845 3.63755 Alpha virt. eigenvalues -- 4.15333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.635179 0.422666 0.203243 -0.020747 -0.020747 0.422666 2 H 0.422666 0.754370 -0.028822 0.000502 0.003755 -0.019643 3 N 0.203243 -0.028822 6.393459 0.348329 0.348329 -0.028822 4 H -0.020747 0.000502 0.348329 0.403538 -0.019990 -0.004191 5 H -0.020747 0.003755 0.348329 -0.019990 0.403538 0.000502 6 H 0.422666 -0.019643 -0.028822 -0.004191 0.000502 0.754370 7 H -0.020747 -0.004191 0.348329 -0.019990 -0.019990 0.003755 8 H 0.422666 -0.019643 -0.028822 0.003755 -0.004191 -0.019643 7 8 1 B -0.020747 0.422666 2 H -0.004191 -0.019643 3 N 0.348329 -0.028822 4 H -0.019990 0.003755 5 H -0.019990 -0.004191 6 H 0.003755 -0.019643 7 H 0.403538 0.000502 8 H 0.000502 0.754370 Mulliken charges: 1 1 B -0.044180 2 H -0.108993 3 N -0.555222 4 H 0.308794 5 H 0.308794 6 H -0.108993 7 H 0.308794 8 H -0.108993 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.371160 3 N 0.371160 Electronic spatial extent (au): = 112.6464 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.7545 Tot= 5.7545 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3584 YY= -15.3584 ZZ= -16.3436 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.3284 YY= 0.3284 ZZ= -0.6568 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1055 YYY= -0.5179 ZZZ= 17.6992 XYY= 1.1055 XXY= 0.5179 XXZ= 7.9530 XZZ= 0.0000 YZZ= 0.0000 YYZ= 7.9530 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.4860 YYYY= -32.4860 ZZZZ= -101.0233 XXXY= 0.0000 XXXZ= -1.1807 YYYX= 0.0000 YYYZ= 0.3905 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.8287 XXZZ= -22.2031 YYZZ= -22.2031 XXYZ= -0.3905 YYXZ= 1.1807 ZZXY= 0.0000 N-N= 4.175710004760D+01 E-N=-2.757196237115D+02 KE= 8.261187503607D+01 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 -0.000000003 0.000000007 -0.026910279 2 1 -0.008847711 0.013723626 0.000888920 3 7 0.000000008 -0.000000004 -0.001627333 4 1 -0.012175687 -0.005654764 0.008623618 5 1 0.010985005 -0.007717069 0.008623608 6 1 -0.007461142 -0.014524152 0.000888926 7 1 0.001190678 0.013371830 0.008623612 8 1 0.016308852 0.000800526 0.000888929 ------------------------------------------------------------------- Cartesian Forces: Max 0.026910279 RMS 0.009774141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024243505 RMS 0.009177890 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05715 0.05715 0.05715 0.05715 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25250 0.26185 0.26185 0.26185 Eigenvalues --- 0.47688 0.47688 0.47688 RFO step: Lambda=-8.75802058D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04539147 RMS(Int)= 0.00151582 Iteration 2 RMS(Cart)= 0.00149520 RMS(Int)= 0.00046775 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00046774 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046774 ClnCor: largest displacement from symmetrization is 2.58D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22988 0.01507 0.00000 0.05570 0.05570 2.28558 R2 2.98577 0.02424 0.00000 0.09280 0.09280 3.07856 R3 2.22988 0.01507 0.00000 0.05570 0.05570 2.28558 R4 2.22988 0.01507 0.00000 0.05570 0.05570 2.28558 R5 1.88973 0.01549 0.00000 0.03190 0.03190 1.92162 R6 1.88973 0.01549 0.00000 0.03190 0.03190 1.92162 R7 1.88973 0.01549 0.00000 0.03190 0.03190 1.92162 A1 1.91063 -0.00699 0.00000 -0.04144 -0.04238 1.86826 A2 1.91063 0.00699 0.00000 0.04144 0.04040 1.95104 A3 1.91063 0.00699 0.00000 0.04144 0.04040 1.95104 A4 1.91063 -0.00699 0.00000 -0.04144 -0.04238 1.86826 A5 1.91063 -0.00699 0.00000 -0.04144 -0.04238 1.86826 A6 1.91063 0.00699 0.00000 0.04144 0.04040 1.95104 A7 1.91063 0.00347 0.00000 0.02055 0.02033 1.93096 A8 1.91063 0.00347 0.00000 0.02055 0.02033 1.93096 A9 1.91063 0.00347 0.00000 0.02055 0.02033 1.93096 A10 1.91063 -0.00347 0.00000 -0.02055 -0.02076 1.88987 A11 1.91063 -0.00347 0.00000 -0.02055 -0.02076 1.88987 A12 1.91063 -0.00347 0.00000 -0.02055 -0.02076 1.88987 D1 1.57080 -0.00065 0.00000 -0.05853 -0.05853 1.51227 D2 -2.61799 -0.00065 0.00000 -0.05853 -0.05853 -2.67652 D3 -0.52360 -0.00065 0.00000 -0.05853 -0.05853 -0.58213 D4 -0.52360 -0.00065 0.00000 -0.05853 -0.05853 -0.58213 D5 1.57080 -0.00065 0.00000 -0.05853 -0.05853 1.51227 D6 -2.61799 -0.00065 0.00000 -0.05853 -0.05853 -2.67652 D7 -2.61799 -0.00065 0.00000 -0.05853 -0.05853 -2.67652 D8 -0.52360 -0.00065 0.00000 -0.05853 -0.05853 -0.58213 D9 1.57080 -0.00065 0.00000 -0.05853 -0.05853 1.51227 Item Value Threshold Converged? Maximum Force 0.024244 0.000015 NO RMS Force 0.009178 0.000010 NO Maximum Displacement 0.097506 0.000060 NO RMS Displacement 0.045228 0.000040 NO Predicted change in Energy=-4.661457D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.916289 2 1 0 -0.594631 0.991759 -1.270779 3 7 0 0.000000 0.000000 0.712816 4 1 0 -0.843399 -0.440776 1.071196 5 1 0 0.803423 -0.510017 1.071196 6 1 0 -0.561572 -1.010845 -1.270779 7 1 0 0.039976 0.950793 1.071196 8 1 0 1.156204 0.019087 -1.270779 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209477 0.000000 3 N 1.629105 2.296045 0.000000 4 H 2.203565 2.756607 1.016878 0.000000 5 H 2.203565 3.113636 1.016878 1.648277 0.000000 6 H 1.209477 2.002877 2.296045 2.426777 2.756607 7 H 2.203565 2.426777 1.016878 1.648277 1.648277 8 H 1.209477 2.002877 2.296045 3.113636 2.426777 6 7 8 6 H 0.000000 7 H 3.113636 0.000000 8 H 2.002877 2.756607 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.905707 2 1 0 -0.991759 -0.594632 -1.260197 3 7 0 0.000000 0.000000 0.723398 4 1 0 0.440776 -0.843399 1.081778 5 1 0 0.510017 0.803423 1.081778 6 1 0 1.010845 -0.561572 -1.260197 7 1 0 -0.950793 0.039976 1.081778 8 1 0 -0.019087 1.156204 -1.260197 --------------------------------------------------------------------- Rotational constants (GHZ): 74.5288761 17.9949738 17.9949738 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7979368027 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 8.24D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000002 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (E) (A) (A) (A) (E) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2224693836 A.U. after 11 cycles NFock= 11 Conv=0.48D-09 -V/T= 2.0100 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 -0.000000004 0.000000000 -0.016815981 2 1 -0.001445551 0.000825648 0.002620913 3 7 0.000000014 0.000000001 0.004542904 4 1 -0.000826451 0.000686138 0.001470108 5 1 -0.000180990 -0.001058795 0.001470107 6 1 0.000007740 -0.001664710 0.002620912 7 1 0.001007441 0.000372657 0.001470110 8 1 0.001437800 0.000839061 0.002620928 ------------------------------------------------------------------- Cartesian Forces: Max 0.016815981 RMS 0.003776472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008953228 RMS 0.002456626 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.48D-03 DEPred=-4.66D-03 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6260D-01 Trust test= 1.17D+00 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.05499 0.05499 0.06163 0.06163 Eigenvalues --- 0.12409 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16030 0.22905 0.26185 0.26185 0.28311 Eigenvalues --- 0.47688 0.47688 0.49508 RFO step: Lambda=-1.99262401D-03 EMin= 2.27368493D-03 Quartic linear search produced a step of 0.40644. Iteration 1 RMS(Cart)= 0.09247277 RMS(Int)= 0.00964904 Iteration 2 RMS(Cart)= 0.00833428 RMS(Int)= 0.00058297 Iteration 3 RMS(Cart)= 0.00004375 RMS(Int)= 0.00058115 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058115 ClnCor: largest displacement from symmetrization is 3.73D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28558 0.00062 0.02264 -0.01464 0.00800 2.29358 R2 3.07856 0.00895 0.03772 0.01861 0.05633 3.13489 R3 2.28558 0.00062 0.02264 -0.01464 0.00800 2.29358 R4 2.28558 0.00062 0.02264 -0.01464 0.00800 2.29358 R5 1.92162 0.00091 0.01296 -0.00770 0.00526 1.92688 R6 1.92162 0.00091 0.01296 -0.00770 0.00526 1.92688 R7 1.92162 0.00091 0.01296 -0.00770 0.00526 1.92688 A1 1.86826 -0.00368 -0.01722 -0.01746 -0.03580 1.83246 A2 1.95104 0.00333 0.01642 0.01581 0.03086 1.98190 A3 1.95104 0.00333 0.01642 0.01581 0.03086 1.98190 A4 1.86826 -0.00368 -0.01722 -0.01746 -0.03580 1.83246 A5 1.86826 -0.00368 -0.01722 -0.01746 -0.03580 1.83246 A6 1.95104 0.00333 0.01642 0.01581 0.03086 1.98190 A7 1.93096 0.00113 0.00826 0.00322 0.01133 1.94230 A8 1.93096 0.00113 0.00826 0.00322 0.01133 1.94230 A9 1.93096 0.00113 0.00826 0.00322 0.01133 1.94230 A10 1.88987 -0.00118 -0.00844 -0.00336 -0.01194 1.87793 A11 1.88987 -0.00118 -0.00844 -0.00336 -0.01194 1.87793 A12 1.88987 -0.00118 -0.00844 -0.00336 -0.01194 1.87793 D1 1.51227 -0.00059 -0.02379 -0.18917 -0.21296 1.29931 D2 -2.67652 -0.00059 -0.02379 -0.18917 -0.21296 -2.88948 D3 -0.58213 -0.00059 -0.02379 -0.18917 -0.21296 -0.79508 D4 -0.58213 -0.00059 -0.02379 -0.18917 -0.21296 -0.79508 D5 1.51227 -0.00059 -0.02379 -0.18917 -0.21296 1.29931 D6 -2.67652 -0.00059 -0.02379 -0.18917 -0.21296 -2.88948 D7 -2.67652 -0.00059 -0.02379 -0.18917 -0.21296 -2.88948 D8 -0.58213 -0.00059 -0.02379 -0.18917 -0.21296 -0.79508 D9 1.51227 -0.00059 -0.02379 -0.18917 -0.21296 1.29931 Item Value Threshold Converged? Maximum Force 0.008953 0.000015 NO RMS Force 0.002457 0.000010 NO Maximum Displacement 0.227694 0.000060 NO RMS Displacement 0.098431 0.000040 NO Predicted change in Energy=-1.339296D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.950802 2 1 0 -0.686323 0.950514 -1.264771 3 7 0 0.000000 0.000000 0.708109 4 1 0 -0.891228 -0.329259 1.078262 5 1 0 0.730761 -0.607196 1.078262 6 1 0 -0.480008 -1.069630 -1.264771 7 1 0 0.160467 0.936456 1.078262 8 1 0 1.166331 0.119116 -1.264771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.213710 0.000000 3 N 1.658912 2.294945 0.000000 4 H 2.240491 2.677612 1.019663 0.000000 5 H 2.240491 3.150300 1.019663 1.645630 0.000000 6 H 1.213710 2.030653 2.294945 2.491396 2.677612 7 H 2.240491 2.491396 1.019663 1.645630 1.645630 8 H 1.213710 2.030653 2.294945 3.150300 2.491396 6 7 8 6 H 0.000000 7 H 3.150300 0.000000 8 H 2.030653 2.677612 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.930982 2 1 0 -0.950514 -0.686323 -1.244950 3 7 0 0.000000 0.000000 0.727930 4 1 0 0.329259 -0.891228 1.098083 5 1 0 0.607196 0.730761 1.098083 6 1 0 1.069630 -0.480008 -1.244950 7 1 0 -0.936456 0.160467 1.098083 8 1 0 -0.119116 1.166331 -1.244950 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4017857 17.5916903 17.5916903 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4686817606 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 8.42D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000072 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2241673711 A.U. after 11 cycles NFock= 11 Conv=0.19D-09 -V/T= 2.0105 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 0.000000007 0.000000005 -0.004184943 2 1 0.000430619 -0.001521232 0.000720791 3 7 -0.000000001 -0.000000007 0.003897037 4 1 0.000418716 0.000866821 -0.000624827 5 1 -0.000960044 -0.000070794 -0.000624823 6 1 0.001102117 0.001133544 0.000720794 7 1 0.000541328 -0.000796024 -0.000624820 8 1 -0.001532741 0.000387686 0.000720793 ------------------------------------------------------------------- Cartesian Forces: Max 0.004184943 RMS 0.001380056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002022566 RMS 0.000783566 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.70D-03 DEPred=-1.34D-03 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 6.47D-01 DXNew= 8.4853D-01 1.9422D+00 Trust test= 1.27D+00 RLast= 6.47D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.05379 0.05379 0.06533 0.06533 Eigenvalues --- 0.12927 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16142 0.22462 0.26185 0.26185 0.28776 Eigenvalues --- 0.47688 0.47688 0.49960 RFO step: Lambda=-3.98970110D-04 EMin= 1.51518064D-03 Quartic linear search produced a step of 0.48471. Iteration 1 RMS(Cart)= 0.09142634 RMS(Int)= 0.00689645 Iteration 2 RMS(Cart)= 0.00631831 RMS(Int)= 0.00023862 Iteration 3 RMS(Cart)= 0.00002476 RMS(Int)= 0.00023706 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023706 ClnCor: largest displacement from symmetrization is 1.82D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29358 -0.00162 0.00388 -0.00903 -0.00515 2.28843 R2 3.13489 0.00202 0.02730 -0.00349 0.02381 3.15870 R3 2.29358 -0.00162 0.00388 -0.00903 -0.00515 2.28843 R4 2.29358 -0.00162 0.00388 -0.00903 -0.00515 2.28843 R5 1.92688 -0.00087 0.00255 -0.00304 -0.00049 1.92639 R6 1.92688 -0.00087 0.00255 -0.00304 -0.00049 1.92639 R7 1.92688 -0.00087 0.00255 -0.00304 -0.00049 1.92639 A1 1.83246 -0.00043 -0.01735 0.00649 -0.01131 1.82114 A2 1.98190 0.00035 0.01496 -0.00530 0.00909 1.99099 A3 1.98190 0.00035 0.01496 -0.00530 0.00909 1.99099 A4 1.83246 -0.00043 -0.01735 0.00649 -0.01131 1.82114 A5 1.83246 -0.00043 -0.01735 0.00649 -0.01131 1.82114 A6 1.98190 0.00035 0.01496 -0.00530 0.00909 1.99099 A7 1.94230 -0.00030 0.00549 -0.00554 -0.00008 1.94222 A8 1.94230 -0.00030 0.00549 -0.00554 -0.00008 1.94222 A9 1.94230 -0.00030 0.00549 -0.00554 -0.00008 1.94222 A10 1.87793 0.00032 -0.00579 0.00590 0.00009 1.87802 A11 1.87793 0.00032 -0.00579 0.00590 0.00009 1.87802 A12 1.87793 0.00032 -0.00579 0.00590 0.00009 1.87802 D1 1.29931 -0.00040 -0.10322 -0.10485 -0.20807 1.09124 D2 -2.88948 -0.00040 -0.10322 -0.10485 -0.20807 -3.09755 D3 -0.79508 -0.00040 -0.10322 -0.10485 -0.20807 -1.00315 D4 -0.79508 -0.00040 -0.10322 -0.10485 -0.20807 -1.00315 D5 1.29931 -0.00040 -0.10322 -0.10485 -0.20807 1.09124 D6 -2.88948 -0.00040 -0.10322 -0.10485 -0.20807 -3.09755 D7 -2.88948 -0.00040 -0.10322 -0.10485 -0.20807 -3.09755 D8 -0.79508 -0.00040 -0.10322 -0.10485 -0.20807 -1.00315 D9 1.29931 -0.00040 -0.10322 -0.10485 -0.20807 1.09124 Item Value Threshold Converged? Maximum Force 0.002023 0.000015 NO RMS Force 0.000784 0.000010 NO Maximum Displacement 0.219007 0.000060 NO RMS Displacement 0.095065 0.000040 NO Predicted change in Energy=-5.215690D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.962274 2 1 0 -0.762920 0.891307 -1.262282 3 7 0 0.000000 0.000000 0.709239 4 1 0 -0.925225 -0.215065 1.079220 5 1 0 0.648864 -0.693735 1.079220 6 1 0 -0.390434 -1.106362 -1.262282 7 1 0 0.276360 0.908801 1.079220 8 1 0 1.153355 0.215055 -1.262282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.210983 0.000000 3 N 1.671513 2.294204 0.000000 4 H 2.251665 2.594810 1.019402 0.000000 5 H 2.251665 3.160400 1.019402 1.645260 0.000000 6 H 1.210983 2.032099 2.294204 2.561844 2.594810 7 H 2.251665 2.561844 1.019402 1.645260 1.645260 8 H 1.210983 2.032099 2.294204 3.160400 2.561844 6 7 8 6 H 0.000000 7 H 3.160400 0.000000 8 H 2.032099 2.594810 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.940281 2 1 0 -0.891307 -0.762920 -1.240289 3 7 0 0.000000 0.000000 0.731232 4 1 0 0.215065 -0.925225 1.101214 5 1 0 0.693735 0.648864 1.101214 6 1 0 1.106362 -0.390434 -1.240289 7 1 0 -0.908801 0.276360 1.101214 8 1 0 -0.215055 1.153355 -1.240289 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3517305 17.4422622 17.4422622 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3854559276 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 8.43D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000105 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2246565374 A.U. after 10 cycles NFock= 10 Conv=0.77D-09 -V/T= 2.0105 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 -0.000000003 0.000000001 0.001172506 2 1 0.000354357 -0.000569981 -0.000194769 3 7 -0.000000001 -0.000000001 0.001463462 4 1 0.000357790 0.000211558 -0.000683884 5 1 -0.000362112 0.000204080 -0.000683887 6 1 0.000316444 0.000591876 -0.000194766 7 1 0.000004319 -0.000415641 -0.000683888 8 1 -0.000670795 -0.000021892 -0.000194773 ------------------------------------------------------------------- Cartesian Forces: Max 0.001463462 RMS 0.000536309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000617585 RMS 0.000425900 Search for a local minimum. Step number 4 out of a maximum of 38 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 3 4 DE= -4.89D-04 DEPred=-5.22D-04 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 6.25D-01 DXNew= 1.4270D+00 1.8757D+00 Trust test= 9.38D-01 RLast= 6.25D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.05380 0.05380 0.06647 0.06647 Eigenvalues --- 0.13675 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16055 0.22484 0.26185 0.26185 0.28109 Eigenvalues --- 0.47688 0.47688 0.49502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.22000906D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14747 -0.14747 Iteration 1 RMS(Cart)= 0.01916621 RMS(Int)= 0.00020971 Iteration 2 RMS(Cart)= 0.00021433 RMS(Int)= 0.00000965 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000965 ClnCor: largest displacement from symmetrization is 8.20D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28843 -0.00059 -0.00076 -0.00168 -0.00244 2.28599 R2 3.15870 -0.00059 0.00351 -0.00537 -0.00186 3.15684 R3 2.28843 -0.00059 -0.00076 -0.00168 -0.00244 2.28599 R4 2.28843 -0.00059 -0.00076 -0.00168 -0.00244 2.28599 R5 1.92639 -0.00062 -0.00007 -0.00132 -0.00139 1.92500 R6 1.92639 -0.00062 -0.00007 -0.00132 -0.00139 1.92500 R7 1.92639 -0.00062 -0.00007 -0.00132 -0.00139 1.92500 A1 1.82114 0.00050 -0.00167 0.00476 0.00308 1.82422 A2 1.99099 -0.00039 0.00134 -0.00376 -0.00244 1.98855 A3 1.99099 -0.00039 0.00134 -0.00376 -0.00244 1.98855 A4 1.82114 0.00050 -0.00167 0.00476 0.00308 1.82422 A5 1.82114 0.00050 -0.00167 0.00476 0.00308 1.82422 A6 1.99099 -0.00039 0.00134 -0.00376 -0.00244 1.98855 A7 1.94222 -0.00045 -0.00001 -0.00304 -0.00306 1.93916 A8 1.94222 -0.00045 -0.00001 -0.00304 -0.00306 1.93916 A9 1.94222 -0.00045 -0.00001 -0.00304 -0.00306 1.93916 A10 1.87802 0.00047 0.00001 0.00323 0.00324 1.88126 A11 1.87802 0.00047 0.00001 0.00323 0.00324 1.88126 A12 1.87802 0.00047 0.00001 0.00323 0.00324 1.88126 D1 1.09124 -0.00007 -0.03068 -0.01106 -0.04174 1.04950 D2 -3.09755 -0.00007 -0.03068 -0.01106 -0.04174 -3.13929 D3 -1.00315 -0.00007 -0.03068 -0.01106 -0.04174 -1.04489 D4 -1.00315 -0.00007 -0.03068 -0.01106 -0.04174 -1.04489 D5 1.09124 -0.00007 -0.03068 -0.01106 -0.04174 1.04950 D6 -3.09755 -0.00007 -0.03068 -0.01106 -0.04174 -3.13929 D7 -3.09755 -0.00007 -0.03068 -0.01106 -0.04174 -3.13929 D8 -1.00315 -0.00007 -0.03068 -0.01106 -0.04174 -1.04489 D9 1.09124 -0.00007 -0.03068 -0.01106 -0.04174 1.04950 Item Value Threshold Converged? Maximum Force 0.000618 0.000015 NO RMS Force 0.000426 0.000010 NO Maximum Displacement 0.044002 0.000060 NO RMS Displacement 0.019165 0.000040 NO Predicted change in Energy=-2.616253D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.959362 2 1 0 -0.776126 0.876926 -1.262655 3 7 0 0.000000 0.000000 0.711167 4 1 0 -0.930779 -0.191781 1.077980 5 1 0 0.631476 -0.710188 1.077980 6 1 0 -0.371377 -1.110608 -1.262655 7 1 0 0.299303 0.901969 1.077980 8 1 0 1.147504 0.233682 -1.262655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209694 0.000000 3 N 1.670529 2.295070 0.000000 4 H 2.248086 2.577716 1.018666 0.000000 5 H 2.248086 3.158931 1.018666 1.646022 0.000000 6 H 1.209694 2.028328 2.295070 2.575994 2.577716 7 H 2.248086 2.575994 1.018666 1.646022 1.646022 8 H 1.209694 2.028328 2.295070 3.158931 2.575994 6 7 8 6 H 0.000000 7 H 3.158931 0.000000 8 H 2.028328 2.577716 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.938658 2 1 0 -0.876926 -0.776126 -1.241951 3 7 0 0.000000 0.000000 0.731871 4 1 0 0.191781 -0.930779 1.098683 5 1 0 0.710188 0.631476 1.098683 6 1 0 1.110608 -0.371377 -1.241951 7 1 0 -0.901969 0.299303 1.098683 8 1 0 -0.233682 1.147503 -1.241951 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4893943 17.4608381 17.4608381 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4125262941 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 8.42D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000001 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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 canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. 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) = -83.2246864357 A.U. after 10 cycles NFock= 10 Conv=0.18D-09 -V/T= 2.0104 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 -0.000000004 0.000000000 0.000710547 2 1 0.000009897 -0.000019278 -0.000051287 3 7 0.000000000 -0.000000001 0.000088081 4 1 0.000047647 0.000016383 -0.000214921 5 1 -0.000038014 0.000033076 -0.000214922 6 1 0.000011749 0.000018211 -0.000051284 7 1 -0.000009636 -0.000049461 -0.000214924 8 1 -0.000021639 0.000001070 -0.000051290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710547 RMS 0.000166849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556686 RMS 0.000141410 Search for a local minimum. Step number 5 out of a maximum of 38 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 4 5 DE= -2.99D-05 DEPred=-2.62D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.26D-01 DXNew= 2.4000D+00 3.7729D-01 Trust test= 1.14D+00 RLast= 1.26D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00176 0.05413 0.05413 0.06616 0.06616 Eigenvalues --- 0.11559 0.15400 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22659 0.26185 0.26185 0.28498 Eigenvalues --- 0.47688 0.47688 0.49074 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.45258010D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31075 -0.37035 0.05960 Iteration 1 RMS(Cart)= 0.00149872 RMS(Int)= 0.00000167 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 ClnCor: largest displacement from symmetrization is 5.53D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28599 -0.00001 -0.00045 0.00036 -0.00009 2.28589 R2 3.15684 -0.00056 -0.00200 -0.00170 -0.00370 3.15315 R3 2.28599 -0.00001 -0.00045 0.00036 -0.00009 2.28589 R4 2.28599 -0.00001 -0.00045 0.00036 -0.00009 2.28589 R5 1.92500 -0.00012 -0.00040 -0.00002 -0.00042 1.92458 R6 1.92500 -0.00012 -0.00040 -0.00002 -0.00042 1.92458 R7 1.92500 -0.00012 -0.00040 -0.00002 -0.00042 1.92458 A1 1.82422 0.00008 0.00163 -0.00055 0.00108 1.82529 A2 1.98855 -0.00006 -0.00130 0.00044 -0.00086 1.98769 A3 1.98855 -0.00006 -0.00130 0.00044 -0.00086 1.98769 A4 1.82422 0.00008 0.00163 -0.00055 0.00108 1.82529 A5 1.82422 0.00008 0.00163 -0.00055 0.00108 1.82529 A6 1.98855 -0.00006 -0.00130 0.00044 -0.00086 1.98769 A7 1.93916 -0.00017 -0.00094 -0.00052 -0.00147 1.93770 A8 1.93916 -0.00017 -0.00094 -0.00052 -0.00147 1.93770 A9 1.93916 -0.00017 -0.00094 -0.00052 -0.00147 1.93770 A10 1.88126 0.00018 0.00100 0.00055 0.00155 1.88281 A11 1.88126 0.00018 0.00100 0.00055 0.00155 1.88281 A12 1.88126 0.00018 0.00100 0.00055 0.00155 1.88281 D1 1.04950 0.00000 -0.00057 -0.00119 -0.00176 1.04774 D2 -3.13929 0.00000 -0.00057 -0.00119 -0.00176 -3.14105 D3 -1.04489 0.00000 -0.00057 -0.00119 -0.00176 -1.04665 D4 -1.04489 0.00000 -0.00057 -0.00119 -0.00176 -1.04665 D5 1.04950 0.00000 -0.00057 -0.00119 -0.00176 1.04774 D6 -3.13929 0.00000 -0.00057 -0.00119 -0.00176 -3.14105 D7 -3.13929 0.00000 -0.00057 -0.00119 -0.00176 -3.14105 D8 -1.04489 0.00000 -0.00057 -0.00119 -0.00176 -1.04665 D9 1.04950 0.00000 -0.00057 -0.00119 -0.00176 1.04774 Item Value Threshold Converged? Maximum Force 0.000557 0.000015 NO RMS Force 0.000141 0.000010 NO Maximum Displacement 0.003775 0.000060 NO RMS Displacement 0.001499 0.000040 NO Predicted change in Energy=-1.966818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.957364 2 1 0 -0.776489 0.876103 -1.261904 3 7 0 0.000000 0.000000 0.711209 4 1 0 -0.931304 -0.190860 1.076548 5 1 0 0.630942 -0.711102 1.076548 6 1 0 -0.370483 -1.110511 -1.261904 7 1 0 0.300362 0.901963 1.076548 8 1 0 1.146972 0.234408 -1.261904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209643 0.000000 3 N 1.668573 2.294268 0.000000 4 H 2.245118 2.575022 1.018443 0.000000 5 H 2.245118 3.157284 1.018443 1.646591 0.000000 6 H 1.209643 2.027678 2.294268 2.574614 2.575022 7 H 2.245118 2.574614 1.018443 1.646591 1.646591 8 H 1.209643 2.027678 2.294268 3.157284 2.574614 6 7 8 6 H 0.000000 7 H 3.157284 0.000000 8 H 2.027678 2.575022 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.937118 2 1 0 -0.876103 -0.776489 -1.241658 3 7 0 0.000000 0.000000 0.731455 4 1 0 0.190860 -0.931304 1.096794 5 1 0 0.711103 0.630942 1.096794 6 1 0 1.110511 -0.370483 -1.241658 7 1 0 -0.901963 0.300362 1.096794 8 1 0 -0.234408 1.146972 -1.241658 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976233 17.4942239 17.4942239 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4356941413 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246888932 A.U. after 8 cycles NFock= 8 Conv=0.20D-09 -V/T= 2.0104 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 -0.000000004 0.000000000 0.000208909 2 1 -0.000028804 0.000030493 -0.000014980 3 7 0.000000000 -0.000000001 -0.000158446 4 1 -0.000016401 -0.000001877 -0.000001839 5 1 0.000009825 -0.000013261 -0.000001840 6 1 -0.000012004 -0.000040191 -0.000014978 7 1 0.000006573 0.000015136 -0.000001842 8 1 0.000040814 0.000009701 -0.000014984 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208909 RMS 0.000056098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163967 RMS 0.000034792 Search for a local minimum. Step number 6 out of a maximum of 38 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 4 5 6 DE= -2.46D-06 DEPred=-1.97D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-03 DXNew= 2.4000D+00 2.3499D-02 Trust test= 1.25D+00 RLast= 7.83D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.05428 0.05428 0.06605 0.06605 Eigenvalues --- 0.09674 0.15367 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21064 0.26185 0.26185 0.28853 Eigenvalues --- 0.47688 0.47688 0.50006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.28279082D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29792 -0.34371 0.05156 -0.00578 Iteration 1 RMS(Cart)= 0.00034299 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 5.11D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28589 0.00004 0.00005 0.00012 0.00018 2.28607 R2 3.15315 -0.00016 -0.00088 -0.00034 -0.00122 3.15193 R3 2.28589 0.00004 0.00005 0.00012 0.00018 2.28607 R4 2.28589 0.00004 0.00005 0.00012 0.00018 2.28607 R5 1.92458 0.00001 -0.00006 0.00005 -0.00001 1.92457 R6 1.92458 0.00001 -0.00006 0.00005 -0.00001 1.92457 R7 1.92458 0.00001 -0.00006 0.00005 -0.00001 1.92457 A1 1.82529 0.00001 0.00011 0.00009 0.00020 1.82550 A2 1.98769 0.00000 -0.00009 -0.00007 -0.00016 1.98753 A3 1.98769 0.00000 -0.00009 -0.00007 -0.00016 1.98753 A4 1.82529 0.00001 0.00011 0.00009 0.00020 1.82550 A5 1.82529 0.00001 0.00011 0.00009 0.00020 1.82550 A6 1.98769 0.00000 -0.00009 -0.00007 -0.00016 1.98753 A7 1.93770 -0.00001 -0.00030 0.00014 -0.00016 1.93753 A8 1.93770 -0.00001 -0.00030 0.00014 -0.00016 1.93753 A9 1.93770 -0.00001 -0.00030 0.00014 -0.00016 1.93753 A10 1.88281 0.00001 0.00031 -0.00014 0.00017 1.88298 A11 1.88281 0.00001 0.00031 -0.00014 0.00017 1.88298 A12 1.88281 0.00001 0.00031 -0.00014 0.00017 1.88298 D1 1.04774 0.00000 0.00019 -0.00054 -0.00035 1.04739 D2 -3.14105 0.00000 0.00019 -0.00054 -0.00035 -3.14140 D3 -1.04665 0.00000 0.00019 -0.00054 -0.00035 -1.04701 D4 -1.04665 0.00000 0.00019 -0.00054 -0.00035 -1.04701 D5 1.04774 0.00000 0.00019 -0.00054 -0.00035 1.04739 D6 -3.14105 0.00000 0.00019 -0.00054 -0.00035 -3.14140 D7 -3.14105 0.00000 0.00019 -0.00054 -0.00035 -3.14140 D8 -1.04665 0.00000 0.00019 -0.00054 -0.00035 -1.04701 D9 1.04774 0.00000 0.00019 -0.00054 -0.00035 1.04739 Item Value Threshold Converged? Maximum Force 0.000164 0.000015 NO RMS Force 0.000035 0.000010 NO Maximum Displacement 0.000903 0.000060 NO RMS Displacement 0.000343 0.000040 NO Predicted change in Energy=-1.118683D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.956886 2 1 0 -0.776632 0.876015 -1.261687 3 7 0 0.000000 0.000000 0.711043 4 1 0 -0.931396 -0.190672 1.076227 5 1 0 0.630825 -0.711277 1.076227 6 1 0 -0.370336 -1.110590 -1.261687 7 1 0 0.300571 0.901949 1.076227 8 1 0 1.146967 0.234575 -1.261687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209737 0.000000 3 N 1.667929 2.293953 0.000000 4 H 2.244416 2.574415 1.018437 0.000000 5 H 2.244416 3.156940 1.018437 1.646683 0.000000 6 H 1.209737 2.027727 2.293953 2.574273 2.574415 7 H 2.244416 2.574273 1.018437 1.646683 1.646683 8 H 1.209737 2.027727 2.293953 3.156940 2.574273 6 7 8 6 H 0.000000 7 H 3.156940 0.000000 8 H 2.027727 2.574415 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.936691 2 1 0 -0.876015 -0.776632 -1.241492 3 7 0 0.000000 0.000000 0.731238 4 1 0 0.190672 -0.931396 1.096422 5 1 0 0.711277 0.630825 1.096422 6 1 0 1.110590 -0.370336 -1.241492 7 1 0 -0.901949 0.300571 1.096422 8 1 0 -0.234575 1.146967 -1.241492 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4921989 17.5043261 17.5043261 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4415156161 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890303 A.U. after 7 cycles NFock= 7 Conv=0.59D-09 -V/T= 2.0104 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 -0.000000004 0.000000000 0.000050460 2 1 -0.000007994 0.000008244 -0.000005253 3 7 0.000000000 -0.000000001 -0.000101641 4 1 -0.000010558 -0.000001707 0.000022315 5 1 0.000006756 -0.000008286 0.000022313 6 1 -0.000003140 -0.000011045 -0.000005250 7 1 0.000003800 0.000009991 0.000022312 8 1 0.000011141 0.000002804 -0.000005256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000101641 RMS 0.000025160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034702 RMS 0.000012251 Search for a local minimum. Step number 7 out of a maximum of 38 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 4 5 6 7 DE= -1.37D-07 DEPred=-1.12D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 1.75D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00174 0.05430 0.05430 0.06603 0.06603 Eigenvalues --- 0.08701 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17072 0.17981 0.26185 0.26185 0.27779 Eigenvalues --- 0.47688 0.47688 0.49444 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.56441195D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.83975 -1.10161 0.29981 -0.04443 0.00648 Iteration 1 RMS(Cart)= 0.00006712 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 5.19D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28607 0.00001 0.00011 -0.00004 0.00007 2.28614 R2 3.15193 -0.00003 -0.00028 -0.00006 -0.00034 3.15159 R3 2.28607 0.00001 0.00011 -0.00004 0.00007 2.28614 R4 2.28607 0.00001 0.00011 -0.00004 0.00007 2.28614 R5 1.92457 0.00002 0.00005 0.00000 0.00006 1.92462 R6 1.92457 0.00002 0.00005 0.00000 0.00006 1.92462 R7 1.92457 0.00002 0.00005 0.00000 0.00006 1.92462 A1 1.82550 0.00000 0.00008 -0.00001 0.00007 1.82557 A2 1.98753 0.00000 -0.00006 0.00001 -0.00006 1.98748 A3 1.98753 0.00000 -0.00006 0.00001 -0.00006 1.98748 A4 1.82550 0.00000 0.00008 -0.00001 0.00007 1.82557 A5 1.82550 0.00000 0.00008 -0.00001 0.00007 1.82557 A6 1.98753 0.00000 -0.00006 0.00001 -0.00006 1.98748 A7 1.93753 0.00002 0.00013 0.00002 0.00016 1.93769 A8 1.93753 0.00002 0.00013 0.00002 0.00016 1.93769 A9 1.93753 0.00002 0.00013 0.00002 0.00016 1.93769 A10 1.88298 -0.00002 -0.00014 -0.00003 -0.00017 1.88281 A11 1.88298 -0.00002 -0.00014 -0.00003 -0.00017 1.88281 A12 1.88298 -0.00002 -0.00014 -0.00003 -0.00017 1.88281 D1 1.04739 0.00000 -0.00007 0.00001 -0.00006 1.04733 D2 -3.14140 0.00000 -0.00007 0.00001 -0.00006 -3.14146 D3 -1.04701 0.00000 -0.00007 0.00001 -0.00006 -1.04707 D4 -1.04701 0.00000 -0.00007 0.00001 -0.00006 -1.04707 D5 1.04739 0.00000 -0.00007 0.00001 -0.00006 1.04733 D6 -3.14140 0.00000 -0.00007 0.00001 -0.00006 -3.14146 D7 -3.14140 0.00000 -0.00007 0.00001 -0.00006 -3.14146 D8 -1.04701 0.00000 -0.00007 0.00001 -0.00006 -1.04707 D9 1.04739 0.00000 -0.00007 0.00001 -0.00006 1.04733 Item Value Threshold Converged? Maximum Force 0.000035 0.000015 NO RMS Force 0.000012 0.000010 NO Maximum Displacement 0.000218 0.000060 NO RMS Displacement 0.000067 0.000040 NO Predicted change in Energy=-8.766685D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.956823 2 1 0 -0.776663 0.876008 -1.261714 3 7 0 0.000000 0.000000 0.710928 4 1 0 -0.931374 -0.190631 1.076272 5 1 0 0.630779 -0.711278 1.076272 6 1 0 -0.370313 -1.110614 -1.261714 7 1 0 0.300595 0.901909 1.076272 8 1 0 1.146977 0.234606 -1.261714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209775 0.000000 3 N 1.667751 2.293886 0.000000 4 H 2.244387 2.574458 1.018466 0.000000 5 H 2.244387 3.156984 1.018466 1.646631 0.000000 6 H 1.209775 2.027754 2.293886 2.574362 2.574458 7 H 2.244387 2.574362 1.018466 1.646631 1.646631 8 H 1.209775 2.027754 2.293886 3.156984 2.574362 6 7 8 6 H 0.000000 7 H 3.156984 0.000000 8 H 2.027754 2.574458 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.936603 2 1 0 -0.876008 -0.776663 -1.241495 3 7 0 0.000000 0.000000 0.731147 4 1 0 0.190631 -0.931374 1.096491 5 1 0 0.711278 0.630779 1.096491 6 1 0 1.110614 -0.370313 -1.241495 7 1 0 -0.901909 0.300595 1.096491 8 1 0 -0.234606 1.146977 -1.241495 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4928698 17.5062816 17.5062816 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4423563345 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890497 A.U. after 7 cycles NFock= 7 Conv=0.19D-09 -V/T= 2.0104 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 -0.000000004 0.000000000 0.000005002 2 1 0.000001059 -0.000001753 0.000001384 3 7 0.000000000 -0.000000001 -0.000016659 4 1 -0.000000709 0.000000129 0.000002503 5 1 0.000000241 -0.000000674 0.000002502 6 1 0.000000990 0.000001794 0.000001386 7 1 0.000000465 0.000000543 0.000002500 8 1 -0.000002043 -0.000000038 0.000001381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016659 RMS 0.000003770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009154 RMS 0.000002209 Search for a local minimum. Step number 8 out of a maximum of 38 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 4 5 6 7 8 DE= -1.93D-08 DEPred=-8.77D-09 R= 2.21D+00 Trust test= 2.21D+00 RLast= 5.95D-04 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00175 0.05428 0.05428 0.06602 0.06602 Eigenvalues --- 0.08157 0.11100 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18603 0.26185 0.26185 0.28915 Eigenvalues --- 0.47377 0.47688 0.47688 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.72330197D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.11146 -0.05693 -0.06580 0.01392 -0.00265 Iteration 1 RMS(Cart)= 0.00006064 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 5.16D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28614 0.00000 0.00001 -0.00002 0.00000 2.28614 R2 3.15159 -0.00001 -0.00007 -0.00002 -0.00008 3.15151 R3 2.28614 0.00000 0.00001 -0.00002 0.00000 2.28614 R4 2.28614 0.00000 0.00001 -0.00002 0.00000 2.28614 R5 1.92462 0.00000 0.00001 0.00000 0.00001 1.92463 R6 1.92462 0.00000 0.00001 0.00000 0.00001 1.92463 R7 1.92462 0.00000 0.00001 0.00000 0.00001 1.92463 A1 1.82557 0.00000 0.00001 -0.00001 0.00000 1.82557 A2 1.98748 0.00000 -0.00001 0.00001 0.00000 1.98747 A3 1.98748 0.00000 -0.00001 0.00001 0.00000 1.98747 A4 1.82557 0.00000 0.00001 -0.00001 0.00000 1.82557 A5 1.82557 0.00000 0.00001 -0.00001 0.00000 1.82557 A6 1.98748 0.00000 -0.00001 0.00001 0.00000 1.98747 A7 1.93769 0.00000 0.00002 0.00001 0.00002 1.93771 A8 1.93769 0.00000 0.00002 0.00001 0.00002 1.93771 A9 1.93769 0.00000 0.00002 0.00001 0.00002 1.93771 A10 1.88281 0.00000 -0.00002 -0.00001 -0.00002 1.88279 A11 1.88281 0.00000 -0.00002 -0.00001 -0.00002 1.88279 A12 1.88281 0.00000 -0.00002 -0.00001 -0.00002 1.88279 D1 1.04733 0.00000 -0.00012 -0.00001 -0.00013 1.04720 D2 -3.14146 0.00000 -0.00012 -0.00001 -0.00013 -3.14159 D3 -1.04707 0.00000 -0.00012 -0.00001 -0.00013 -1.04720 D4 -1.04707 0.00000 -0.00012 -0.00001 -0.00013 -1.04720 D5 1.04733 0.00000 -0.00012 -0.00001 -0.00013 1.04720 D6 -3.14146 0.00000 -0.00012 -0.00001 -0.00013 -3.14159 D7 -3.14146 0.00000 -0.00012 -0.00001 -0.00013 -3.14159 D8 -1.04707 0.00000 -0.00012 -0.00001 -0.00013 -1.04720 D9 1.04733 0.00000 -0.00012 -0.00001 -0.00013 1.04720 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000138 0.000060 NO RMS Displacement 0.000061 0.000040 NO Predicted change in Energy=-6.699648D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.956807 2 1 0 -0.776707 0.875966 -1.261702 3 7 0 0.000000 0.000000 0.710898 4 1 0 -0.931384 -0.190558 1.076265 5 1 0 0.630721 -0.711323 1.076265 6 1 0 -0.370256 -1.110631 -1.261702 7 1 0 0.300664 0.901882 1.076265 8 1 0 1.146962 0.234665 -1.261702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209773 0.000000 3 N 1.667706 2.293849 0.000000 4 H 2.244364 2.574391 1.018470 0.000000 5 H 2.244364 3.156965 1.018470 1.646623 0.000000 6 H 1.209773 2.027750 2.293849 2.574391 2.574391 7 H 2.244364 2.574391 1.018470 1.646623 1.646623 8 H 1.209773 2.027750 2.293849 3.156965 2.574391 6 7 8 6 H 0.000000 7 H 3.156965 0.000000 8 H 2.027750 2.574391 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.936582 2 1 0 -0.875966 -0.776707 -1.241476 3 7 0 0.000000 0.000000 0.731124 4 1 0 0.190558 -0.931384 1.096490 5 1 0 0.711323 0.630721 1.096490 6 1 0 1.110631 -0.370256 -1.241476 7 1 0 -0.901882 0.300664 1.096490 8 1 0 -0.234665 1.146962 -1.241476 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4933309 17.5069441 17.5069441 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4427557218 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 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= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "chk.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 (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890504 A.U. after 6 cycles NFock= 6 Conv=0.52D-09 -V/T= 2.0104 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 -0.000000004 0.000000000 -0.000000588 2 1 0.000000676 -0.000000870 0.000000184 3 7 0.000000000 -0.000000001 -0.000000337 4 1 0.000000516 0.000000004 0.000000126 5 1 -0.000000263 0.000000449 0.000000125 6 1 0.000000417 0.000001021 0.000000186 7 1 -0.000000256 -0.000000455 0.000000123 8 1 -0.000001087 -0.000000148 0.000000181 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001087 RMS 0.000000459 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001112 RMS 0.000000415 Search for a local minimum. Step number 9 out of a maximum of 38 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 4 5 6 7 8 9 DE= -7.07D-10 DEPred=-6.70D-10 R= 1.06D+00 Trust test= 1.06D+00 RLast= 3.99D-04 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00179 0.05428 0.05428 0.06602 0.06602 Eigenvalues --- 0.07713 0.10302 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18868 0.26185 0.26185 0.27887 Eigenvalues --- 0.47688 0.47688 0.47882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-9.14468572D-12. DidBck=F Rises=F RFO-DIIS coefs: 1.05244 -0.03022 -0.04749 0.02992 -0.00466 Iteration 1 RMS(Cart)= 0.00000389 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.15D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R2 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 R3 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R4 2.28614 0.00000 0.00000 0.00000 0.00000 2.28614 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A1 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A4 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A5 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A6 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A7 1.93771 0.00000 0.00000 0.00000 0.00000 1.93772 A8 1.93771 0.00000 0.00000 0.00000 0.00000 1.93772 A9 1.93771 0.00000 0.00000 0.00000 0.00000 1.93772 A10 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A11 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A12 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 D1 1.04720 0.00000 -0.00001 0.00001 0.00001 1.04721 D2 -3.14159 0.00000 -0.00001 0.00001 0.00001 -3.14159 D3 -1.04720 0.00000 -0.00001 0.00001 0.00001 -1.04719 D4 -1.04720 0.00000 -0.00001 0.00001 0.00001 -1.04719 D5 1.04720 0.00000 -0.00001 0.00001 0.00001 1.04721 D6 -3.14159 0.00000 -0.00001 0.00001 0.00001 -3.14159 D7 -3.14159 0.00000 -0.00001 0.00001 0.00001 -3.14159 D8 -1.04720 0.00000 -0.00001 0.00001 0.00001 -1.04719 D9 1.04720 0.00000 -0.00001 0.00001 0.00001 1.04721 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000000 0.000010 YES Maximum Displacement 0.000008 0.000060 YES RMS Displacement 0.000004 0.000040 YES Predicted change in Energy=-9.612817D-12 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.6677 -DE/DX = 0.0 ! ! R3 R(1,6) 1.2098 -DE/DX = 0.0 ! ! R4 R(1,8) 1.2098 -DE/DX = 0.0 ! ! R5 R(3,4) 1.0185 -DE/DX = 0.0 ! ! R6 R(3,5) 1.0185 -DE/DX = 0.0 ! ! R7 R(3,7) 1.0185 -DE/DX = 0.0 ! ! A1 A(2,1,3) 104.5974 -DE/DX = 0.0 ! ! A2 A(2,1,6) 113.8738 -DE/DX = 0.0 ! ! A3 A(2,1,8) 113.8738 -DE/DX = 0.0 ! ! A4 A(3,1,6) 104.5974 -DE/DX = 0.0 ! ! A5 A(3,1,8) 104.5974 -DE/DX = 0.0 ! ! A6 A(6,1,8) 113.8738 -DE/DX = 0.0 ! ! A7 A(1,3,4) 111.0229 -DE/DX = 0.0 ! ! A8 A(1,3,5) 111.0229 -DE/DX = 0.0 ! ! A9 A(1,3,7) 111.0229 -DE/DX = 0.0 ! ! A10 A(4,3,5) 107.876 -DE/DX = 0.0 ! ! A11 A(4,3,7) 107.876 -DE/DX = 0.0 ! ! A12 A(5,3,7) 107.876 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 60.0 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -180.0 -DE/DX = 0.0 ! ! D3 D(2,1,3,7) -60.0 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -60.0 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 60.0 -DE/DX = 0.0 ! ! D6 D(6,1,3,7) -180.0 -DE/DX = 0.0 ! ! D7 D(8,1,3,4) -180.0 -DE/DX = 0.0 ! ! D8 D(8,1,3,5) -60.0 -DE/DX = 0.0 ! ! D9 D(8,1,3,7) 60.0 -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 -0.956807 2 1 0 -0.776707 0.875966 -1.261702 3 7 0 0.000000 0.000000 0.710898 4 1 0 -0.931384 -0.190558 1.076265 5 1 0 0.630721 -0.711323 1.076265 6 1 0 -0.370256 -1.110631 -1.261702 7 1 0 0.300664 0.901882 1.076265 8 1 0 1.146962 0.234665 -1.261702 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209773 0.000000 3 N 1.667706 2.293849 0.000000 4 H 2.244364 2.574391 1.018470 0.000000 5 H 2.244364 3.156965 1.018470 1.646623 0.000000 6 H 1.209773 2.027750 2.293849 2.574391 2.574391 7 H 2.244364 2.574391 1.018470 1.646623 1.646623 8 H 1.209773 2.027750 2.293849 3.156965 2.574391 6 7 8 6 H 0.000000 7 H 3.156965 0.000000 8 H 2.027750 2.574391 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.936582 2 1 0 -0.875966 -0.776707 -1.241476 3 7 0 0.000000 0.000000 0.731124 4 1 0 0.190558 -0.931384 1.096490 5 1 0 0.711323 0.630721 1.096490 6 1 0 1.110631 -0.370256 -1.241476 7 1 0 -0.901882 0.300664 1.096490 8 1 0 -0.234665 1.146962 -1.241476 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4933309 17.5069441 17.5069441 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27050 2.27050 2.29457 Alpha virt. eigenvalues -- 2.44336 2.44336 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04079 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.582089 0.417380 0.182976 -0.017554 -0.017554 0.417380 2 H 0.417380 0.766688 -0.027571 -0.001442 0.003405 -0.020034 3 N 0.182976 -0.027571 6.475567 0.338532 0.338532 -0.027571 4 H -0.017554 -0.001442 0.338532 0.418939 -0.021357 -0.001442 5 H -0.017554 0.003405 0.338532 -0.021357 0.418939 -0.001442 6 H 0.417380 -0.020034 -0.027571 -0.001442 -0.001442 0.766688 7 H -0.017554 -0.001442 0.338532 -0.021357 -0.021357 0.003405 8 H 0.417380 -0.020034 -0.027571 0.003405 -0.001442 -0.020034 7 8 1 B -0.017554 0.417380 2 H -0.001442 -0.020034 3 N 0.338532 -0.027571 4 H -0.021357 0.003405 5 H -0.021357 -0.001442 6 H 0.003405 -0.020034 7 H 0.418939 -0.001442 8 H -0.001442 0.766688 Mulliken charges: 1 1 B 0.035456 2 H -0.116950 3 N -0.591427 4 H 0.302274 5 H 0.302274 6 H -0.116950 7 H 0.302274 8 H -0.116950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315395 3 N 0.315395 Electronic spatial extent (au): = 117.9161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5735 ZZ= -16.1086 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3567 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.9058 YYY= -1.3086 ZZZ= 18.3852 XYY= 0.9058 XXY= 1.3086 XXZ= 8.1062 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2848 YYYY= -34.2848 ZZZZ= -106.6760 XXXY= 0.0000 XXXZ= -0.4460 YYYX= 0.0000 YYYZ= -0.6444 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4283 XXZZ= -23.5140 YYZZ= -23.5140 XXYZ= 0.6444 YYXZ= 0.4460 ZZXY= 0.0000 N-N= 4.044275572183D+01 E-N=-2.729732344429D+02 KE= 8.236807953361D+01 1\1\GINC-CX1-29-15-1\FOpt\RB3LYP\6-31G(d,p)\B1H6N1\SCAN-USER-1\14-Nov- 2014\0\\# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=u ltrafine scf=conver=9\\BH3NH3 opt\\0,1\B,0.0000000556,0.0000000556,-0. 9568074271\H,-0.7767065423,0.8759663155,-1.261702025\N,0.0000000556,0. 0000000556,0.7108982539\H,-0.9313841985,-0.1905583438,1.0762646638\H,0 .6307205973,-0.7113231695,1.0762646638\H,-0.3702556795,-1.1106307195,- 1.261702025\H,0.3006637679,0.9018816799,1.0762646638\H,1.1469623885,0. 2346645706,-1.261702025\\Version=ES64L-G09RevD.01\State=1-A\HF=-83.224 6891\RMSD=5.193e-10\RMSF=4.589e-07\Dipole=0.,0.,2.1892935\Quadrupole=0 .1326038,0.1326038,-0.2652075,0.,0.,0.\PG=C03 [C3(B1N1),X(H6)]\\@ WHAT THE SLIME CONTAINS, THE GLOWING REVEALS BY THE FLAME'S BRIGHT HUE WHEN YOU IGNITE IT. -- LEONARD THURNEYSSER, 1531-1596 DESCRIBING HIS FLAME PHOTOLYSIS ANALYTIC METHOD Job cpu time: 0 days 0 hours 2 minutes 25.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 14 18:19:20 2014.