Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 9056. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2019 ****************************************** %chk=H:\Chemistry Year 2\Comp Labs\Inorganic Comp Labs\2nd year lab\NH3BH3_Optim isation.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-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=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=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=2,38=5/2; 7//1,2,3,16; 1/14=-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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B -3.03635 0.91065 0. H -3.42968 -0.19575 0.11648 H -3.42968 1.56473 0.89993 N -1.45635 0.91065 0. H -1.12301 0.14801 0.55432 H -1.12301 0.81192 -0.93763 H -3.42968 1.36298 -1.01641 H -1.12301 1.77203 0.38331 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) 1.18 estimate D2E/DX2 ! ! R3 R(1,4) 1.58 estimate D2E/DX2 ! ! R4 R(1,7) 1.18 estimate D2E/DX2 ! ! R5 R(4,5) 1.0 estimate D2E/DX2 ! ! R6 R(4,6) 1.0 estimate D2E/DX2 ! ! R7 R(4,8) 1.0 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,8) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,8) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,8) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -30.0012 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 89.9988 estimate D2E/DX2 ! ! D3 D(2,1,4,8) -150.0012 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 89.9988 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -150.0012 estimate D2E/DX2 ! ! D6 D(3,1,4,8) -30.0012 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -150.0012 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -30.0012 estimate D2E/DX2 ! ! D9 D(7,1,4,8) 89.9988 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 -3.036348 0.910653 0.000000 2 1 0 -3.429681 -0.195747 0.116481 3 1 0 -3.429681 1.564728 0.899930 4 7 0 -1.456348 0.910653 0.000000 5 1 0 -1.123015 0.148012 0.554317 6 1 0 -1.123015 0.811921 -0.937625 7 1 0 -3.429681 1.362978 -1.016411 8 1 0 -1.123015 1.772026 0.383308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.180000 0.000000 3 H 1.180000 1.926932 0.000000 4 N 1.580000 2.265333 2.265333 0.000000 5 H 2.133010 2.372885 2.728964 1.000000 0.000000 6 H 2.133010 2.728964 3.043689 1.000000 1.632993 7 H 1.180000 1.926932 1.926932 2.265333 3.043689 8 H 2.133010 3.043689 2.372885 1.000000 1.632993 6 7 8 6 H 0.000000 7 H 2.372885 0.000000 8 H 1.632993 2.728964 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 1.106400 -0.116481 -1.261111 3 1 0 -0.654075 -0.899930 -1.261111 4 7 0 0.000000 0.000000 0.712222 5 1 0 0.762641 -0.554317 1.045556 6 1 0 0.098732 0.937625 1.045556 7 1 0 -0.452325 1.016411 -1.261111 8 1 0 -0.861373 -0.383308 1.045556 --------------------------------------------------------------------- Rotational constants (GHZ): 78.6012629 18.9135390 18.9135390 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 41.7570998046 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=2589679. 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) = -83.2169934306 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -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 0.88573 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 2.26471 2.26471 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 3.635178 0.422666 0.422666 0.203244 -0.020747 -0.020747 2 H 0.422666 0.754371 -0.019644 -0.028822 -0.004191 0.000502 3 H 0.422666 -0.019644 0.754371 -0.028822 0.000502 0.003755 4 N 0.203244 -0.028822 -0.028822 6.393459 0.348329 0.348329 5 H -0.020747 -0.004191 0.000502 0.348329 0.403538 -0.019990 6 H -0.020747 0.000502 0.003755 0.348329 -0.019990 0.403538 7 H 0.422666 -0.019644 -0.019644 -0.028822 0.003755 -0.004191 8 H -0.020747 0.003755 -0.004191 0.348329 -0.019990 -0.019990 7 8 1 B 0.422666 -0.020747 2 H -0.019644 0.003755 3 H -0.019644 -0.004191 4 N -0.028822 0.348329 5 H 0.003755 -0.019990 6 H -0.004191 -0.019990 7 H 0.754371 0.000502 8 H 0.000502 0.403538 Mulliken charges: 1 1 B -0.044178 2 H -0.108994 3 H -0.108994 4 N -0.555223 5 H 0.308794 6 H 0.308794 7 H -0.108994 8 H 0.308794 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.371159 4 N 0.371159 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= -0.8144 YYY= 0.9095 ZZZ= 17.6992 XYY= 0.8144 XXY= -0.9095 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= 0.0339 YYYX= 0.0000 YYYZ= 1.2431 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.8287 XXZZ= -22.2031 YYZZ= -22.2031 XXYZ= -1.2431 YYXZ= -0.0339 ZZXY= 0.0000 N-N= 4.175709980458D+01 E-N=-2.757196222782D+02 KE= 8.261187473095D+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 -0.026911782 -0.000000004 -0.000000002 2 1 0.000889295 -0.016309216 0.000788214 3 1 0.000889305 0.008837217 0.013730066 4 7 -0.001629796 0.000000010 -0.000000004 5 1 0.008624555 -0.010182692 0.008748266 6 1 0.008624556 -0.002484870 -0.013192601 7 1 0.000889310 0.007471991 -0.014518276 8 1 0.008624557 0.012667564 0.004444336 ------------------------------------------------------------------- Cartesian Forces: Max 0.026911782 RMS 0.009774358 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024243872 RMS 0.009178010 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=-8.75835515D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04539223 RMS(Int)= 0.00151588 Iteration 2 RMS(Cart)= 0.00149528 RMS(Int)= 0.00046779 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00046779 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046779 ClnCor: largest displacement from symmetrization is 3.23D-07 for atom 7. 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 2.22988 0.01507 0.00000 0.05570 0.05570 2.28558 R3 2.98577 0.02424 0.00000 0.09280 0.09280 3.07856 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 0.04041 1.95104 A2 1.91063 -0.00699 0.00000 -0.04144 -0.04238 1.86826 A3 1.91063 0.00699 0.00000 0.04144 0.04041 1.95104 A4 1.91063 -0.00699 0.00000 -0.04144 -0.04238 1.86826 A5 1.91063 0.00699 0.00000 0.04144 0.04041 1.95104 A6 1.91063 -0.00699 0.00000 -0.04144 -0.04238 1.86826 A7 1.91063 0.00347 0.00000 0.02055 0.02033 1.93097 A8 1.91063 0.00347 0.00000 0.02055 0.02033 1.93097 A9 1.91063 0.00347 0.00000 0.02055 0.02033 1.93097 A10 1.91063 -0.00347 0.00000 -0.02055 -0.02077 1.88987 A11 1.91063 -0.00347 0.00000 -0.02055 -0.02077 1.88987 A12 1.91063 -0.00347 0.00000 -0.02055 -0.02077 1.88987 D1 -0.52362 -0.00065 0.00000 -0.05853 -0.05853 -0.58215 D2 1.57078 -0.00065 0.00000 -0.05853 -0.05853 1.51225 D3 -2.61801 -0.00065 0.00000 -0.05853 -0.05853 -2.67654 D4 1.57078 -0.00065 0.00000 -0.05853 -0.05853 1.51225 D5 -2.61801 -0.00065 0.00000 -0.05853 -0.05853 -2.67654 D6 -0.52362 -0.00065 0.00000 -0.05853 -0.05853 -0.58215 D7 -2.61801 -0.00065 0.00000 -0.05853 -0.05853 -2.67654 D8 -0.52362 -0.00065 0.00000 -0.05853 -0.05853 -0.58215 D9 1.57078 -0.00065 0.00000 -0.05853 -0.05853 1.51225 Item Value Threshold Converged? Maximum Force 0.024244 0.000450 NO RMS Force 0.009178 0.000300 NO Maximum Displacement 0.097398 0.001800 NO RMS Displacement 0.045228 0.001200 NO Predicted change in Energy=-4.661641D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.084862 0.910653 0.000000 2 1 0 -3.439350 -0.241931 0.093392 3 1 0 -3.439350 1.567824 0.951471 4 7 0 -1.455756 0.910653 0.000000 5 1 0 -1.097372 0.160624 0.585713 6 1 0 -1.097372 0.778426 -0.942401 7 1 0 -3.439350 1.406065 -1.044863 8 1 0 -1.097372 1.792910 0.356688 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209476 0.000000 3 H 1.209476 2.002876 0.000000 4 N 1.629106 2.296044 2.296044 0.000000 5 H 2.203569 2.426785 2.756601 1.016879 0.000000 6 H 2.203569 2.756601 3.113641 1.016879 1.648275 7 H 1.209476 2.002876 2.002876 2.296044 3.113641 8 H 2.203569 3.113641 2.426785 1.016879 1.648275 6 7 8 6 H 0.000000 7 H 2.426785 0.000000 8 H 1.648275 2.756601 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 -0.905708 2 1 0 1.152584 -0.093392 -1.260196 3 1 0 -0.657171 -0.951471 -1.260196 4 7 0 0.000000 0.000000 0.723398 5 1 0 0.750029 -0.585713 1.081781 6 1 0 0.132227 0.942401 1.081781 7 1 0 -0.495412 1.044863 -1.260196 8 1 0 -0.882257 -0.356688 1.081781 --------------------------------------------------------------------- Rotational constants (GHZ): 74.5289794 17.9949560 17.9949560 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 40.7979301804 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: "H:\Chemistry Year 2\Comp Labs\Inorganic Comp Labs\2nd year lab\NH3BH3_Optimisation.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=2589679. 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) = -83.2224696769 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -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 -0.016815244 0.000000005 -0.000000005 2 1 0.002620740 -0.001512699 -0.000695372 3 1 0.002620734 0.000154144 0.001657720 4 7 0.004542251 -0.000000011 0.000000005 5 1 0.001470261 0.000282771 0.001036018 6 1 0.001470262 -0.001038602 -0.000273122 7 1 0.002620732 0.001358558 -0.000962348 8 1 0.001470265 0.000755834 -0.000762896 ------------------------------------------------------------------- Cartesian Forces: Max 0.016815244 RMS 0.003776294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008953039 RMS 0.002456566 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 7.6261D-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 0.28310 Eigenvalues --- 0.47688 0.47688 0.49508 RFO step: Lambda=-1.99221555D-03 EMin= 2.27372791D-03 Quartic linear search produced a step of 0.40643. Iteration 1 RMS(Cart)= 0.09247241 RMS(Int)= 0.00964289 Iteration 2 RMS(Cart)= 0.00832964 RMS(Int)= 0.00058291 Iteration 3 RMS(Cart)= 0.00004370 RMS(Int)= 0.00058110 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058110 ClnCor: largest displacement from symmetrization is 4.04D-07 for atom 7. 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 2.28558 0.00062 0.02264 -0.01464 0.00800 2.29358 R3 3.07856 0.00895 0.03772 0.01861 0.05632 3.13488 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 1.95104 0.00333 0.01642 0.01580 0.03086 1.98190 A2 1.86826 -0.00368 -0.01722 -0.01746 -0.03580 1.83246 A3 1.95104 0.00333 0.01642 0.01580 0.03086 1.98190 A4 1.86826 -0.00368 -0.01722 -0.01746 -0.03580 1.83246 A5 1.95104 0.00333 0.01642 0.01580 0.03086 1.98190 A6 1.86826 -0.00368 -0.01722 -0.01746 -0.03580 1.83246 A7 1.93097 0.00113 0.00826 0.00322 0.01133 1.94230 A8 1.93097 0.00113 0.00826 0.00322 0.01133 1.94230 A9 1.93097 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 -0.58215 -0.00059 -0.02379 -0.18916 -0.21294 -0.79509 D2 1.51225 -0.00059 -0.02379 -0.18916 -0.21294 1.29930 D3 -2.67654 -0.00059 -0.02379 -0.18916 -0.21294 -2.88949 D4 1.51225 -0.00059 -0.02379 -0.18916 -0.21294 1.29930 D5 -2.67654 -0.00059 -0.02379 -0.18916 -0.21294 -2.88949 D6 -0.58215 -0.00059 -0.02379 -0.18916 -0.21294 -0.79509 D7 -2.67654 -0.00059 -0.02379 -0.18916 -0.21294 -2.88949 D8 -0.58215 -0.00059 -0.02379 -0.18916 -0.21294 -0.79509 D9 1.51225 -0.00059 -0.02379 -0.18916 -0.21294 1.29930 Item Value Threshold Converged? Maximum Force 0.008953 0.000450 NO RMS Force 0.002457 0.000300 NO Maximum Displacement 0.223968 0.001800 NO RMS Displacement 0.098425 0.001200 NO Predicted change in Energy=-1.338975D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.119373 0.910653 0.000000 2 1 0 -3.433343 -0.261731 -0.005174 3 1 0 -3.433343 1.492365 1.017901 4 7 0 -1.460463 0.910653 0.000000 5 1 0 -1.090307 0.242385 0.675361 6 1 0 -1.090307 0.659907 -0.916418 7 1 0 -3.433343 1.501326 -1.012728 8 1 0 -1.090307 1.829667 0.241056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.213709 0.000000 3 H 1.213709 2.030649 0.000000 4 N 1.658910 2.294943 2.294943 0.000000 5 H 2.240492 2.491401 2.677611 1.019662 0.000000 6 H 2.240492 2.677611 3.150301 1.019662 1.645626 7 H 1.213709 2.030649 2.030649 2.294943 3.150301 8 H 2.240492 3.150301 2.491401 1.019662 1.645626 6 7 8 6 H 0.000000 7 H 2.491401 0.000000 8 H 1.645626 2.677611 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 -0.930981 2 1 0 1.172384 0.005174 -1.244951 3 1 0 -0.581712 -1.017901 -1.244951 4 7 0 0.000000 0.000000 0.727929 5 1 0 0.668268 -0.675361 1.098085 6 1 0 0.250746 0.916418 1.098085 7 1 0 -0.590673 1.012728 -1.244951 8 1 0 -0.919014 -0.241056 1.098085 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4020681 17.5917088 17.5917088 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 40.4687115017 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: "H:\Chemistry Year 2\Comp Labs\Inorganic Comp Labs\2nd year lab\NH3BH3_Optimisation.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000073 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=2589679. 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) = -83.2241674170 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -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 -0.004183741 0.000000003 0.000000001 2 1 0.000720502 0.001486742 -0.000534894 3 1 0.000720492 -0.001206597 -0.001020110 4 7 0.003897598 -0.000000007 -0.000000002 5 1 -0.000625115 0.000962321 -0.000022581 6 1 -0.000625113 -0.000461606 0.000844685 7 1 0.000720494 -0.000280139 0.001555006 8 1 -0.000625117 -0.000500717 -0.000822104 ------------------------------------------------------------------- Cartesian Forces: Max 0.004183741 RMS 0.001379823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002022253 RMS 0.000783318 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 1.9421D+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 --- 0.00151 0.05379 0.05379 0.06533 0.06533 Eigenvalues --- 0.12929 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16143 0.22462 0.26185 0.26185 0.28776 Eigenvalues --- 0.47688 0.47688 0.49960 RFO step: Lambda=-3.99475972D-04 EMin= 1.51464683D-03 Quartic linear search produced a step of 0.48506. Iteration 1 RMS(Cart)= 0.09142629 RMS(Int)= 0.00695959 Iteration 2 RMS(Cart)= 0.00636318 RMS(Int)= 0.00023883 Iteration 3 RMS(Cart)= 0.00002517 RMS(Int)= 0.00023723 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023723 ClnCor: largest displacement from symmetrization is 1.94D-07 for atom 3. 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 2.29358 -0.00162 0.00388 -0.00903 -0.00515 2.28843 R3 3.13488 0.00202 0.02732 -0.00350 0.02382 3.15871 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 1.98190 0.00035 0.01497 -0.00531 0.00909 1.99100 A2 1.83246 -0.00043 -0.01736 0.00649 -0.01132 1.82114 A3 1.98190 0.00035 0.01497 -0.00531 0.00909 1.99100 A4 1.83246 -0.00043 -0.01736 0.00649 -0.01132 1.82114 A5 1.98190 0.00035 0.01497 -0.00531 0.00909 1.99100 A6 1.83246 -0.00043 -0.01736 0.00649 -0.01132 1.82114 A7 1.94230 -0.00030 0.00550 -0.00555 -0.00008 1.94222 A8 1.94230 -0.00030 0.00550 -0.00555 -0.00008 1.94222 A9 1.94230 -0.00030 0.00550 -0.00555 -0.00008 1.94222 A10 1.87793 0.00032 -0.00579 0.00591 0.00009 1.87801 A11 1.87793 0.00032 -0.00579 0.00591 0.00009 1.87801 A12 1.87793 0.00032 -0.00579 0.00591 0.00009 1.87801 D1 -0.79509 -0.00040 -0.10329 -0.10493 -0.20822 -1.00331 D2 1.29930 -0.00040 -0.10329 -0.10493 -0.20822 1.09108 D3 -2.88949 -0.00040 -0.10329 -0.10493 -0.20822 -3.09771 D4 1.29930 -0.00040 -0.10329 -0.10493 -0.20822 1.09108 D5 -2.88949 -0.00040 -0.10329 -0.10493 -0.20822 -3.09771 D6 -0.79509 -0.00040 -0.10329 -0.10493 -0.20822 -1.00331 D7 -2.88949 -0.00040 -0.10329 -0.10493 -0.20822 -3.09771 D8 -0.79509 -0.00040 -0.10329 -0.10493 -0.20822 -1.00331 D9 1.29930 -0.00040 -0.10329 -0.10493 -0.20822 1.09108 Item Value Threshold Converged? Maximum Force 0.002022 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.221182 0.001800 NO RMS Displacement 0.095134 0.001200 NO Predicted change in Energy=-5.219299D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.130850 0.910653 0.000000 2 1 0 -3.430851 -0.258141 -0.101990 3 1 0 -3.430851 1.406724 1.063200 4 7 0 -1.459334 0.910653 0.000000 5 1 0 -1.089349 0.332375 0.753582 6 1 0 -1.089349 0.547170 -0.877594 7 1 0 -3.430851 1.583376 -0.961210 8 1 0 -1.089349 1.852413 0.124012 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.210984 0.000000 3 H 1.210984 2.032104 0.000000 4 N 1.671516 2.294202 2.294202 0.000000 5 H 2.251670 2.561903 2.594749 1.019402 0.000000 6 H 2.251670 2.594749 3.160403 1.019402 1.645258 7 H 1.210984 2.032104 2.032104 2.294202 3.160403 8 H 2.251670 3.160403 2.561903 1.019402 1.645258 6 7 8 6 H 0.000000 7 H 2.561903 0.000000 8 H 1.645258 2.594749 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 -0.940284 2 1 0 1.168794 0.101990 -1.240285 3 1 0 -0.496071 -1.063200 -1.240285 4 7 0 0.000000 0.000000 0.731232 5 1 0 0.578277 -0.753582 1.101217 6 1 0 0.363483 0.877594 1.101217 7 1 0 -0.672723 0.961210 -1.240285 8 1 0 -0.941760 -0.124012 1.101217 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3516418 17.4422218 17.4422218 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 40.3854278053 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: "H:\Chemistry Year 2\Comp Labs\Inorganic Comp Labs\2nd year lab\NH3BH3_Optimisation.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=2589679. 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) = -83.2246566449 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -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 0.001173462 -0.000000004 0.000000000 2 1 -0.000195014 0.000670315 -0.000042840 3 1 -0.000195020 -0.000372260 -0.000559083 4 7 0.001464907 -0.000000002 -0.000000001 5 1 -0.000684435 0.000339822 -0.000237867 6 1 -0.000684438 0.000036092 0.000413230 7 1 -0.000195019 -0.000298047 0.000601924 8 1 -0.000684443 -0.000375916 -0.000175362 ------------------------------------------------------------------- Cartesian Forces: Max 0.001464907 RMS 0.000536659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000617032 RMS 0.000426175 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= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 6.26D-01 DXNew= 1.4270D+00 1.8771D+00 Trust test= 9.37D-01 RLast= 6.26D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00168 0.05380 0.05380 0.06647 0.06647 Eigenvalues --- 0.13676 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16055 0.22484 0.26185 0.26185 0.28108 Eigenvalues --- 0.47688 0.47688 0.49503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.22107870D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14670 -0.14670 Iteration 1 RMS(Cart)= 0.01909687 RMS(Int)= 0.00020821 Iteration 2 RMS(Cart)= 0.00021278 RMS(Int)= 0.00000964 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000964 ClnCor: largest displacement from symmetrization is 1.00D-07 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28843 -0.00060 -0.00076 -0.00168 -0.00244 2.28599 R2 2.28843 -0.00060 -0.00076 -0.00168 -0.00244 2.28599 R3 3.15871 -0.00059 0.00349 -0.00536 -0.00187 3.15684 R4 2.28843 -0.00060 -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 1.99100 -0.00039 0.00133 -0.00376 -0.00244 1.98855 A2 1.82114 0.00050 -0.00166 0.00476 0.00308 1.82422 A3 1.99100 -0.00039 0.00133 -0.00376 -0.00244 1.98855 A4 1.82114 0.00050 -0.00166 0.00476 0.00308 1.82422 A5 1.99100 -0.00039 0.00133 -0.00376 -0.00244 1.98855 A6 1.82114 0.00050 -0.00166 0.00476 0.00308 1.82422 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 1.87801 0.00048 0.00001 0.00324 0.00325 1.88126 A11 1.87801 0.00048 0.00001 0.00324 0.00325 1.88126 A12 1.87801 0.00048 0.00001 0.00324 0.00325 1.88126 D1 -1.00331 -0.00007 -0.03055 -0.01105 -0.04159 -1.04490 D2 1.09108 -0.00007 -0.03055 -0.01105 -0.04159 1.04949 D3 -3.09771 -0.00007 -0.03055 -0.01105 -0.04159 -3.13930 D4 1.09108 -0.00007 -0.03055 -0.01105 -0.04159 1.04949 D5 -3.09771 -0.00007 -0.03055 -0.01105 -0.04159 -3.13930 D6 -1.00331 -0.00007 -0.03055 -0.01105 -0.04159 -1.04490 D7 -3.09771 -0.00007 -0.03055 -0.01105 -0.04159 -3.13930 D8 -1.00331 -0.00007 -0.03055 -0.01105 -0.04159 -1.04490 D9 1.09108 -0.00007 -0.03055 -0.01105 -0.04159 1.04949 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.044648 0.001800 NO RMS Displacement 0.019096 0.001200 NO Predicted change in Energy=-2.609165D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.127932 0.910653 0.000000 2 1 0 -3.431225 -0.254132 -0.121027 3 1 0 -3.431225 1.388233 1.069247 4 7 0 -1.457404 0.910653 0.000000 5 1 0 -1.090591 0.351209 0.768215 6 1 0 -1.090591 0.525081 -0.868600 7 1 0 -3.431225 1.597858 -0.948220 8 1 0 -1.090591 1.855668 0.100385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209694 0.000000 3 H 1.209694 2.028329 0.000000 4 N 1.670528 2.295069 2.295069 0.000000 5 H 2.248085 2.575996 2.577713 1.018667 0.000000 6 H 2.248085 2.577713 3.158932 1.018667 1.646023 7 H 1.209694 2.028329 2.028329 2.295069 3.158932 8 H 2.248085 3.158932 2.575996 1.018667 1.646023 6 7 8 6 H 0.000000 7 H 2.575996 0.000000 8 H 1.646023 2.577713 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 -0.938657 2 1 0 1.164785 0.121027 -1.241951 3 1 0 -0.477581 -1.069247 -1.241951 4 7 0 0.000000 0.000000 0.731870 5 1 0 0.559443 -0.768215 1.098683 6 1 0 0.385572 0.868600 1.098683 7 1 0 -0.687205 0.948220 -1.241951 8 1 0 -0.945015 -0.100385 1.098683 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4893305 17.4608506 17.4608506 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 40.4125242439 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: "H:\Chemistry Year 2\Comp Labs\Inorganic Comp Labs\2nd year lab\NH3BH3_Optimisation.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=2589679. 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) = -83.2246864750 A.U. after 9 cycles NFock= 9 Conv=0.15D-08 -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 0.000709286 -0.000000003 0.000000001 2 1 -0.000051066 0.000021814 -0.000002948 3 1 -0.000051069 -0.000013462 -0.000017412 4 7 0.000089682 -0.000000002 -0.000000001 5 1 -0.000215251 0.000034991 -0.000037028 6 1 -0.000215254 0.000014576 0.000048819 7 1 -0.000051070 -0.000008346 0.000020358 8 1 -0.000215258 -0.000049568 -0.000011789 ------------------------------------------------------------------- Cartesian Forces: Max 0.000709286 RMS 0.000166733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556081 RMS 0.000141399 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= -2.98D-05 DEPred=-2.61D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 2.4000D+00 3.7592D-01 Trust test= 1.14D+00 RLast= 1.25D-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 --- 0.11554 0.15397 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22660 0.26185 0.26185 0.28498 Eigenvalues --- 0.47688 0.47688 0.49070 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.45238896D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31055 -0.36992 0.05937 Iteration 1 RMS(Cart)= 0.00149333 RMS(Int)= 0.00000166 Iteration 2 RMS(Cart)= 0.00000131 RMS(Int)= 0.00000114 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000114 ClnCor: largest displacement from symmetrization is 7.97D-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 0.00035 -0.00010 2.28589 R2 2.28599 -0.00001 -0.00045 0.00035 -0.00010 2.28589 R3 3.15684 -0.00056 -0.00199 -0.00170 -0.00369 3.15315 R4 2.28599 -0.00001 -0.00045 0.00035 -0.00010 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 1.98855 -0.00006 -0.00130 0.00044 -0.00086 1.98769 A2 1.82422 0.00008 0.00163 -0.00056 0.00107 1.82529 A3 1.98855 -0.00006 -0.00130 0.00044 -0.00086 1.98769 A4 1.82422 0.00008 0.00163 -0.00056 0.00107 1.82529 A5 1.98855 -0.00006 -0.00130 0.00044 -0.00086 1.98769 A6 1.82422 0.00008 0.00163 -0.00056 0.00107 1.82529 A7 1.93916 -0.00017 -0.00095 -0.00052 -0.00147 1.93770 A8 1.93916 -0.00017 -0.00095 -0.00052 -0.00147 1.93770 A9 1.93916 -0.00017 -0.00095 -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 -1.04490 0.00000 -0.00055 -0.00118 -0.00174 -1.04664 D2 1.04949 0.00000 -0.00055 -0.00118 -0.00174 1.04776 D3 -3.13930 0.00000 -0.00055 -0.00118 -0.00174 -3.14103 D4 1.04949 0.00000 -0.00055 -0.00118 -0.00174 1.04776 D5 -3.13930 0.00000 -0.00055 -0.00118 -0.00174 -3.14103 D6 -1.04490 0.00000 -0.00055 -0.00118 -0.00174 -1.04664 D7 -3.13930 0.00000 -0.00055 -0.00118 -0.00174 -3.14103 D8 -1.04490 0.00000 -0.00055 -0.00118 -0.00174 -1.04664 D9 1.04949 0.00000 -0.00055 -0.00118 -0.00174 1.04776 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.003773 0.001800 NO RMS Displacement 0.001494 0.001200 NO Predicted change in Energy=-1.966318D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.125935 0.910653 0.000000 2 1 0 -3.430473 -0.253675 -0.121791 3 1 0 -3.430473 1.387343 1.069233 4 7 0 -1.457361 0.910653 0.000000 5 1 0 -1.092022 0.351821 0.769065 6 1 0 -1.092022 0.524039 -0.868495 7 1 0 -3.430473 1.598291 -0.947442 8 1 0 -1.092022 1.856099 0.099430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209643 0.000000 3 H 1.209643 2.027677 0.000000 4 N 1.668574 2.294267 2.294267 0.000000 5 H 2.245118 2.574607 2.575026 1.018443 0.000000 6 H 2.245118 2.575026 3.157283 1.018443 1.646591 7 H 1.209643 2.027677 2.027677 2.294267 3.157283 8 H 2.245118 3.157283 2.574607 1.018443 1.646591 6 7 8 6 H 0.000000 7 H 2.574607 0.000000 8 H 1.646591 2.575026 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 -0.937119 2 1 0 1.164328 0.121791 -1.241657 3 1 0 -0.476690 -1.069233 -1.241657 4 7 0 0.000000 0.000000 0.731455 5 1 0 0.558832 -0.769065 1.096794 6 1 0 0.386614 0.868495 1.096794 7 1 0 -0.687638 0.947442 -1.241657 8 1 0 -0.945446 -0.099430 1.096794 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976328 17.4942173 17.4942173 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 40.4356933682 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: "H:\Chemistry Year 2\Comp Labs\Inorganic Comp Labs\2nd year lab\NH3BH3_Optimisation.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=2589679. 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) = -83.2246889292 A.U. after 7 cycles NFock= 7 Conv=0.15D-08 -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 0.000208396 -0.000000003 0.000000002 2 1 -0.000014940 -0.000041527 -0.000005540 3 1 -0.000014943 0.000015964 0.000038739 4 7 -0.000157801 -0.000000002 -0.000000001 5 1 -0.000001919 -0.000008403 0.000014220 6 1 -0.000001922 -0.000008110 -0.000014385 7 1 -0.000014944 0.000025569 -0.000033201 8 1 -0.000001926 0.000016511 0.000000166 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208396 RMS 0.000055937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163568 RMS 0.000034719 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= -2.45D-06 DEPred=-1.97D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.79D-03 DXNew= 2.4000D+00 2.3362D-02 Trust test= 1.25D+00 RLast= 7.79D-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 --- 0.09678 0.15364 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21070 0.26185 0.26185 0.28856 Eigenvalues --- 0.47688 0.47688 0.50004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.24489875D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29735 -0.34308 0.05149 -0.00576 Iteration 1 RMS(Cart)= 0.00034201 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 8.67D-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 2.28589 0.00004 0.00005 0.00012 0.00018 2.28607 R3 3.15315 -0.00016 -0.00088 -0.00034 -0.00121 3.15194 R4 2.28589 0.00004 0.00005 0.00012 0.00018 2.28607 R5 1.92458 0.00001 -0.00007 0.00005 -0.00001 1.92457 R6 1.92458 0.00001 -0.00007 0.00005 -0.00001 1.92457 R7 1.92458 0.00001 -0.00007 0.00005 -0.00001 1.92457 A1 1.98769 0.00000 -0.00009 -0.00007 -0.00016 1.98753 A2 1.82529 0.00001 0.00011 0.00009 0.00020 1.82550 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 1.98769 0.00000 -0.00009 -0.00007 -0.00016 1.98753 A6 1.82529 0.00001 0.00011 0.00009 0.00020 1.82550 A7 1.93770 -0.00001 -0.00030 0.00013 -0.00016 1.93753 A8 1.93770 -0.00001 -0.00030 0.00013 -0.00016 1.93753 A9 1.93770 -0.00001 -0.00030 0.00013 -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 -1.04664 0.00000 0.00019 -0.00054 -0.00035 -1.04699 D2 1.04776 0.00000 0.00019 -0.00054 -0.00035 1.04741 D3 -3.14103 0.00000 0.00019 -0.00054 -0.00035 -3.14138 D4 1.04776 0.00000 0.00019 -0.00054 -0.00035 1.04741 D5 -3.14103 0.00000 0.00019 -0.00054 -0.00035 -3.14138 D6 -1.04664 0.00000 0.00019 -0.00054 -0.00035 -1.04699 D7 -3.14103 0.00000 0.00019 -0.00054 -0.00035 -3.14138 D8 -1.04664 0.00000 0.00019 -0.00054 -0.00035 -1.04699 D9 1.04776 0.00000 0.00019 -0.00054 -0.00035 1.04741 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000901 0.001800 YES RMS Displacement 0.000342 0.001200 YES Predicted change in Energy=-1.113079D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2096 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2096 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6686 -DE/DX = -0.0002 ! ! R4 R(1,7) 1.2096 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0184 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0184 -DE/DX = 0.0 ! ! R7 R(4,8) 1.0184 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8865 -DE/DX = 0.0 ! ! A2 A(2,1,4) 104.5816 -DE/DX = 0.0 ! ! A3 A(2,1,7) 113.8865 -DE/DX = 0.0 ! ! A4 A(3,1,4) 104.5816 -DE/DX = 0.0 ! ! A5 A(3,1,7) 113.8865 -DE/DX = 0.0 ! ! A6 A(4,1,7) 104.5816 -DE/DX = 0.0 ! ! A7 A(1,4,5) 111.0218 -DE/DX = 0.0 ! ! A8 A(1,4,6) 111.0218 -DE/DX = 0.0 ! ! A9 A(1,4,8) 111.0218 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8771 -DE/DX = 0.0 ! ! A11 A(5,4,8) 107.8771 -DE/DX = 0.0 ! ! A12 A(6,4,8) 107.8771 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -59.9679 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 60.0321 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) -179.9679 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 60.0321 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -179.9679 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) -59.9679 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -179.9679 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -59.9679 -DE/DX = 0.0 ! ! D9 D(7,1,4,8) 60.0321 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -3.125935 0.910653 0.000000 2 1 0 -3.430473 -0.253675 -0.121791 3 1 0 -3.430473 1.387343 1.069233 4 7 0 -1.457361 0.910653 0.000000 5 1 0 -1.092022 0.351821 0.769065 6 1 0 -1.092022 0.524039 -0.868495 7 1 0 -3.430473 1.598291 -0.947442 8 1 0 -1.092022 1.856099 0.099430 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209643 0.000000 3 H 1.209643 2.027677 0.000000 4 N 1.668574 2.294267 2.294267 0.000000 5 H 2.245118 2.574607 2.575026 1.018443 0.000000 6 H 2.245118 2.575026 3.157283 1.018443 1.646591 7 H 1.209643 2.027677 2.027677 2.294267 3.157283 8 H 2.245118 3.157283 2.574607 1.018443 1.646591 6 7 8 6 H 0.000000 7 H 2.574607 0.000000 8 H 1.646591 2.575026 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 -0.937119 2 1 0 1.164328 0.121791 -1.241657 3 1 0 -0.476690 -1.069233 -1.241657 4 7 0 0.000000 0.000000 0.731455 5 1 0 0.558832 -0.769065 1.096794 6 1 0 0.386614 0.868495 1.096794 7 1 0 -0.687638 0.947442 -1.241657 8 1 0 -0.945446 -0.099430 1.096794 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976328 17.4942173 17.4942173 ********************************************************************** 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 -- -14.41333 -6.67457 -0.94737 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26706 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18556 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24963 0.45492 0.45492 0.47856 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66866 0.78876 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88746 0.95672 0.95672 0.99964 Alpha virt. eigenvalues -- 1.18501 1.18501 1.44146 1.54893 1.54893 Alpha virt. eigenvalues -- 1.66066 1.76103 1.76103 2.00525 2.08655 Alpha virt. eigenvalues -- 2.18121 2.18121 2.27052 2.27052 2.29433 Alpha virt. eigenvalues -- 2.44338 2.44338 2.44802 2.69207 2.69207 Alpha virt. eigenvalues -- 2.72454 2.90684 2.90684 3.04099 3.16395 Alpha virt. eigenvalues -- 3.21935 3.21935 3.40198 3.40198 3.63684 Alpha virt. eigenvalues -- 4.11346 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.581953 0.417398 0.417398 0.182710 -0.017515 -0.017515 2 H 0.417398 0.766612 -0.020048 -0.027544 -0.001438 -0.001433 3 H 0.417398 -0.020048 0.766612 -0.027544 -0.001433 0.003397 4 N 0.182710 -0.027544 -0.027544 6.476089 0.338528 0.338528 5 H -0.017515 -0.001438 -0.001433 0.338528 0.418922 -0.021356 6 H -0.017515 -0.001433 0.003397 0.338528 -0.021356 0.418922 7 H 0.417398 -0.020048 -0.020048 -0.027544 0.003397 -0.001438 8 H -0.017515 0.003397 -0.001438 0.338528 -0.021356 -0.021356 7 8 1 B 0.417398 -0.017515 2 H -0.020048 0.003397 3 H -0.020048 -0.001438 4 N -0.027544 0.338528 5 H 0.003397 -0.021356 6 H -0.001438 -0.021356 7 H 0.766612 -0.001433 8 H -0.001433 0.418922 Mulliken charges: 1 1 B 0.035686 2 H -0.116897 3 H -0.116897 4 N -0.591750 5 H 0.302251 6 H 0.302251 7 H -0.116897 8 H 0.302251 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315004 4 N 0.315004 Electronic spatial extent (au): = 117.9541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5627 Tot= 5.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5729 YY= -15.5729 ZZ= -16.1063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3556 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.5131 YYY= 0.4911 ZZZ= 18.3851 XYY= 1.5131 XXY= -0.4911 XXZ= 8.1059 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1059 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2798 YYYY= -34.2798 ZZZZ= -106.7296 XXXY= 0.0000 XXXZ= -0.7456 YYYX= 0.0000 YYYZ= 0.2432 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4266 XXZZ= -23.5218 YYZZ= -23.5218 XXYZ= -0.2432 YYXZ= 0.7456 ZZXY= 0.0000 N-N= 4.043569336822D+01 E-N=-2.729595693726D+02 KE= 8.236793967110D+01 1|1| IMPERIAL COLLEGE-SKCH-135-049|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|MSS31 17|03-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||Title Card Required||0,1|B,-3.1259351818,0.9106529087,0. |H,-3.4304733452,-0.2536747222,-0.12179077|H,-3.4304733455,1.387342823 4,1.0692326917|N,-1.4573612587,0.910652909,0.|H,-1.0920223086,0.351820 8534,0.7690649821|H,-1.0920223087,0.5240391253,-0.8684952477|H,-3.4304 733455,1.5982906248,-0.9474419217|H,-1.0920223089,1.8560987485,0.09943 02656||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246889|RMSD=1.542e-0 09|RMSF=5.594e-005|Dipole=2.1885344,0.,0.|Quadrupole=-0.264366,0.13218 3,0.132183,0.,0.,0.|PG=C03 [C3(B1N1),X(H6)]||@ A SUCCESSFUL PURSUIT OF SCIENCE MAKES A MAN THE BENEFACTOR OF ALL MANKIND OF EVERY AGE. -- JOSEPH PRIESTLEY, "EXPERIMENTS AND OBSERVATIONS ON DIFFERENT KINDS OF AIR", 1774 Job cpu time: 0 days 0 hours 1 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 18:47:00 2019.