Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5868. 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 10-May-2018 ****************************************** %chk=H:\3rd year lab\hjw_Bh3NH3_opt.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq 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 -0.26211 -0.14045 0. H -0.65544 0.96595 -0.11648 H -0.65544 -0.79452 -0.89993 N 1.31789 -0.14045 0. H 1.65122 -0.90309 0.55432 H 1.65122 -0.23918 -0.93763 H 1.65122 0.72092 0.38331 H -0.65544 -0.59277 1.01641 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(1,8) 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(4,7) 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(2,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,8) 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(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 149.9988 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -90.0012 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 29.9988 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -90.0012 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 29.9988 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 149.9988 estimate D2E/DX2 ! ! D7 D(8,1,4,5) 29.9988 estimate D2E/DX2 ! ! D8 D(8,1,4,6) 149.9988 estimate D2E/DX2 ! ! D9 D(8,1,4,7) -90.0012 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 -0.262110 -0.140449 0.000000 2 1 0 -0.655443 0.965951 -0.116481 3 1 0 -0.655443 -0.794525 -0.899930 4 7 0 1.317890 -0.140449 0.000000 5 1 0 1.651224 -0.903091 0.554317 6 1 0 1.651224 -0.239181 -0.937625 7 1 0 1.651224 0.720924 0.383308 8 1 0 -0.655443 -0.592774 1.016411 --------------------------------------------------------------------- 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 3.043681 2.728980 1.000000 0.000000 6 H 2.133010 2.728980 2.372875 1.000000 1.632993 7 H 2.133010 2.372875 3.043681 1.000000 1.632993 8 H 1.180000 1.926932 1.926932 2.265333 2.372875 6 7 8 6 H 0.000000 7 H 1.632993 0.000000 8 H 3.043681 2.728980 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 -0.861373 -0.383308 1.045556 8 1 0 0.452325 -1.016411 -1.261111 --------------------------------------------------------------------- Rotational constants (GHZ): 78.6012635 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 41.7571003231 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) = -83.2169930876 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 0.67488 0.67488 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 -- 3.27897 3.27897 3.41845 3.41845 3.63755 Alpha virt. eigenvalues -- 4.15333 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.635180 0.422666 0.422666 0.203241 -0.020747 -0.020747 2 H 0.422666 0.754370 -0.019643 -0.028822 0.003755 0.000503 3 H 0.422666 -0.019643 0.754370 -0.028822 0.000503 -0.004191 4 N 0.203241 -0.028822 -0.028822 6.393461 0.348329 0.348329 5 H -0.020747 0.003755 0.000503 0.348329 0.403537 -0.019990 6 H -0.020747 0.000503 -0.004191 0.348329 -0.019990 0.403537 7 H -0.020747 -0.004191 0.003755 0.348329 -0.019990 -0.019990 8 H 0.422666 -0.019643 -0.019643 -0.028822 -0.004191 0.003755 7 8 1 B -0.020747 0.422666 2 H -0.004191 -0.019643 3 H 0.003755 -0.019643 4 N 0.348329 -0.028822 5 H -0.019990 -0.004191 6 H -0.019990 0.003755 7 H 0.403537 0.000503 8 H 0.000503 0.754370 Mulliken charges: 1 1 B -0.044180 2 H -0.108993 3 H -0.108993 4 N -0.555222 5 H 0.308794 6 H 0.308794 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 4 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= -0.6569 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1229 YYY= 1.2146 ZZZ= 17.6992 XYY= -0.1229 XXY= -1.2146 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= -0.7593 YYYX= 0.0000 YYYZ= 0.9850 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.8287 XXZZ= -22.2031 YYZZ= -22.2031 XXYZ= -0.9850 YYXZ= 0.7593 ZZXY= 0.0000 N-N= 4.175710032310D+01 E-N=-2.757196249794D+02 KE= 8.261187575009D+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 -0.026912224 -0.000000008 0.000000008 2 1 0.000889219 0.016115592 -0.002625554 3 1 0.000889216 -0.010331582 -0.012643750 4 7 -0.001629646 0.000000006 -0.000000005 5 1 0.008624739 -0.011463956 0.006985229 6 1 0.008624740 -0.000317408 -0.013420688 7 1 0.008624742 0.011781365 0.006435459 8 1 0.000889214 -0.005784009 0.015269302 ------------------------------------------------------------------- Cartesian Forces: Max 0.026912224 RMS 0.009774370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024244575 RMS 0.009178034 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=-8.75846761D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04539403 RMS(Int)= 0.00151591 Iteration 2 RMS(Cart)= 0.00149529 RMS(Int)= 0.00046778 Iteration 3 RMS(Cart)= 0.00000219 RMS(Int)= 0.00046777 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046777 ClnCor: largest displacement from symmetrization is 2.01D-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 2.22988 0.01507 0.00000 0.05570 0.05570 2.28558 R3 2.98577 0.02424 0.00000 0.09280 0.09280 3.07857 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 0.04040 1.95104 A2 1.91063 -0.00699 0.00000 -0.04144 -0.04238 1.86826 A3 1.91063 0.00699 0.00000 0.04144 0.04040 1.95104 A4 1.91063 -0.00699 0.00000 -0.04144 -0.04238 1.86826 A5 1.91063 0.00699 0.00000 0.04144 0.04040 1.95104 A6 1.91063 -0.00699 0.00000 -0.04144 -0.04238 1.86826 A7 1.91063 0.00347 0.00000 0.02056 0.02034 1.93097 A8 1.91063 0.00347 0.00000 0.02056 0.02034 1.93097 A9 1.91063 0.00347 0.00000 0.02056 0.02034 1.93097 A10 1.91063 -0.00347 0.00000 -0.02056 -0.02077 1.88987 A11 1.91063 -0.00347 0.00000 -0.02056 -0.02077 1.88987 A12 1.91063 -0.00347 0.00000 -0.02056 -0.02077 1.88987 D1 2.61797 0.00065 0.00000 0.05853 0.05853 2.67651 D2 -1.57082 0.00065 0.00000 0.05853 0.05853 -1.51229 D3 0.52358 0.00065 0.00000 0.05853 0.05853 0.58211 D4 -1.57082 0.00065 0.00000 0.05853 0.05853 -1.51229 D5 0.52358 0.00065 0.00000 0.05853 0.05853 0.58211 D6 2.61797 0.00065 0.00000 0.05853 0.05853 2.67651 D7 0.52358 0.00065 0.00000 0.05853 0.05853 0.58211 D8 2.61797 0.00065 0.00000 0.05853 0.05853 2.67651 D9 -1.57082 0.00065 0.00000 0.05853 0.05853 -1.51229 Item Value Threshold Converged? Maximum Force 0.024245 0.000450 NO RMS Force 0.009178 0.000300 NO Maximum Displacement 0.096482 0.001800 NO RMS Displacement 0.045230 0.001200 NO Predicted change in Energy=-4.661727D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.310624 -0.140449 0.000000 2 1 0 -0.665113 1.006312 -0.148684 3 1 0 -0.665113 -0.842594 -0.918783 4 7 0 1.318483 -0.140449 0.000000 5 1 0 1.676868 -0.929062 0.532628 6 1 0 1.676868 -0.207412 -0.949272 7 1 0 1.676868 0.715126 0.416645 8 1 0 -0.665113 -0.585066 1.067467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209476 0.000000 3 H 1.209476 2.002875 0.000000 4 N 1.629107 2.296045 2.296045 0.000000 5 H 2.203571 3.113637 2.756618 1.016878 0.000000 6 H 2.203571 2.756618 2.426780 1.016878 1.648274 7 H 2.203571 2.426780 3.113637 1.016878 1.648274 8 H 1.209476 2.002875 2.002875 2.296045 2.426780 6 7 8 6 H 0.000000 7 H 1.648274 0.000000 8 H 3.113637 2.756618 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 -0.905709 2 1 0 -1.146762 0.148684 -1.260198 3 1 0 0.702145 0.918783 -1.260198 4 7 0 0.000000 0.000000 0.723398 5 1 0 0.788613 -0.532628 1.081783 6 1 0 0.066963 0.949272 1.081783 7 1 0 -0.855576 -0.416645 1.081783 8 1 0 0.444617 -1.067467 -1.260198 --------------------------------------------------------------------- Rotational constants (GHZ): 74.5290648 17.9949247 17.9949247 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 40.7979162180 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:\3rd year lab\hjw_Bh3NH3_opt.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) = -83.2224695016 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 -0.016816781 0.000000002 0.000000005 2 1 0.002621139 0.001334703 -0.000995553 3 1 0.002621140 -0.001529521 -0.000658122 4 7 0.004542348 -0.000000002 0.000000002 5 1 0.001470334 -0.000897951 -0.000588660 6 1 0.001470339 0.000958766 -0.000483321 7 1 0.001470339 -0.000060814 0.001071979 8 1 0.002621142 0.000194817 0.001653670 ------------------------------------------------------------------- Cartesian Forces: Max 0.016816781 RMS 0.003776628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008953359 RMS 0.002456762 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 7.6264D-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=-1.99246469D-03 EMin= 2.27372576D-03 Quartic linear search produced a step of 0.40647. Iteration 1 RMS(Cart)= 0.09247275 RMS(Int)= 0.00964496 Iteration 2 RMS(Cart)= 0.00833120 RMS(Int)= 0.00058304 Iteration 3 RMS(Cart)= 0.00004371 RMS(Int)= 0.00058123 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00058123 ClnCor: largest displacement from symmetrization is 1.98D-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 2.28558 0.00062 0.02264 -0.01464 0.00800 2.29358 R3 3.07857 0.00895 0.03772 0.01861 0.05633 3.13489 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 0.01581 0.03087 1.98190 A2 1.86826 -0.00368 -0.01722 -0.01746 -0.03580 1.83245 A3 1.95104 0.00333 0.01642 0.01581 0.03087 1.98190 A4 1.86826 -0.00368 -0.01722 -0.01746 -0.03580 1.83245 A5 1.95104 0.00333 0.01642 0.01581 0.03087 1.98190 A6 1.86826 -0.00368 -0.01722 -0.01746 -0.03580 1.83245 A7 1.93097 0.00113 0.00827 0.00322 0.01134 1.94230 A8 1.93097 0.00113 0.00827 0.00322 0.01134 1.94230 A9 1.93097 0.00113 0.00827 0.00322 0.01134 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 2.67651 0.00059 0.02379 0.18916 0.21295 2.88945 D2 -1.51229 0.00059 0.02379 0.18916 0.21295 -1.29934 D3 0.58211 0.00059 0.02379 0.18916 0.21295 0.79506 D4 -1.51229 0.00059 0.02379 0.18916 0.21295 -1.29934 D5 0.58211 0.00059 0.02379 0.18916 0.21295 0.79506 D6 2.67651 0.00059 0.02379 0.18916 0.21295 2.88945 D7 0.58211 0.00059 0.02379 0.18916 0.21295 0.79506 D8 2.67651 0.00059 0.02379 0.18916 0.21295 2.88945 D9 -1.51229 0.00059 0.02379 0.18916 0.21295 -1.29934 Item Value Threshold Converged? Maximum Force 0.008953 0.000450 NO RMS Force 0.002457 0.000300 NO Maximum Displacement 0.229288 0.001800 NO RMS Displacement 0.098428 0.001200 NO Predicted change in Energy=-1.339230D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.345139 -0.140449 0.000000 2 1 0 -0.659104 1.005154 -0.249213 3 1 0 -0.659104 -0.929076 -0.867515 4 7 0 1.313774 -0.140449 0.000000 5 1 0 1.683933 -0.989099 0.427186 6 1 0 1.683933 -0.086079 -0.948545 7 1 0 1.683933 0.653829 0.521359 8 1 0 -0.659104 -0.497426 1.116728 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.213709 0.000000 3 H 1.213709 2.030651 0.000000 4 N 1.658913 2.294943 2.294943 0.000000 5 H 2.240497 3.150299 2.677625 1.019662 0.000000 6 H 2.240497 2.677625 2.491392 1.019662 1.645625 7 H 2.240497 2.491392 3.150299 1.019662 1.645625 8 H 1.213709 2.030651 2.030651 2.294943 2.491392 6 7 8 6 H 0.000000 7 H 1.645625 0.000000 8 H 3.150299 2.677625 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 -0.930984 2 1 0 -1.145604 0.249213 -1.244949 3 1 0 0.788627 0.867515 -1.244949 4 7 0 0.000000 0.000000 0.727929 5 1 0 0.848649 -0.427186 1.098088 6 1 0 -0.054371 0.948545 1.098088 7 1 0 -0.794279 -0.521359 1.098088 8 1 0 0.356977 -1.116728 -1.244949 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4020250 17.5916581 17.5916581 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 40.4686790001 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:\3rd year lab\hjw_Bh3NH3_opt.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=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) = -83.2241673827 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 -0.004181614 -0.000000001 -0.000000002 2 1 0.000719871 -0.001565924 -0.000213419 3 1 0.000719876 0.000598138 0.001462839 4 7 0.003899237 -0.000000008 0.000000002 5 1 -0.000625751 0.000318344 -0.000908220 6 1 -0.000625751 0.000627373 0.000729804 7 1 -0.000625747 -0.000945714 0.000178418 8 1 0.000719879 0.000967792 -0.001249424 ------------------------------------------------------------------- Cartesian Forces: Max 0.004181614 RMS 0.001379779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002021988 RMS 0.000783302 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 --- 0.12930 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=-3.99295900D-04 EMin= 1.51495792D-03 Quartic linear search produced a step of 0.48456. Iteration 1 RMS(Cart)= 0.09142600 RMS(Int)= 0.00690721 Iteration 2 RMS(Cart)= 0.00632596 RMS(Int)= 0.00023854 Iteration 3 RMS(Cart)= 0.00002483 RMS(Int)= 0.00023697 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023697 ClnCor: largest displacement from symmetrization is 2.01D-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 2.29358 -0.00162 0.00388 -0.00903 -0.00515 2.28843 R3 3.13489 0.00202 0.02729 -0.00348 0.02381 3.15870 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 0.01496 -0.00531 0.00908 1.99099 A2 1.83245 -0.00043 -0.01735 0.00649 -0.01131 1.82115 A3 1.98190 0.00035 0.01496 -0.00531 0.00908 1.99099 A4 1.83245 -0.00043 -0.01735 0.00649 -0.01131 1.82115 A5 1.98190 0.00035 0.01496 -0.00531 0.00908 1.99099 A6 1.83245 -0.00043 -0.01735 0.00649 -0.01131 1.82115 A7 1.94230 -0.00030 0.00549 -0.00555 -0.00009 1.94222 A8 1.94230 -0.00030 0.00549 -0.00555 -0.00009 1.94222 A9 1.94230 -0.00030 0.00549 -0.00555 -0.00009 1.94222 A10 1.87793 0.00032 -0.00579 0.00591 0.00009 1.87802 A11 1.87793 0.00032 -0.00579 0.00591 0.00009 1.87802 A12 1.87793 0.00032 -0.00579 0.00591 0.00009 1.87802 D1 2.88945 0.00040 0.10319 0.10491 0.20809 3.09755 D2 -1.29934 0.00040 0.10319 0.10491 0.20809 -1.09124 D3 0.79506 0.00040 0.10319 0.10491 0.20809 1.00315 D4 -1.29934 0.00040 0.10319 0.10491 0.20809 -1.09124 D5 0.79506 0.00040 0.10319 0.10491 0.20809 1.00315 D6 2.88945 0.00040 0.10319 0.10491 0.20809 3.09755 D7 0.79506 0.00040 0.10319 0.10491 0.20809 1.00315 D8 2.88945 0.00040 0.10319 0.10491 0.20809 3.09755 D9 -1.29934 0.00040 0.10319 0.10491 0.20809 -1.09124 Item Value Threshold Converged? Maximum Force 0.002022 0.000450 NO RMS Force 0.000783 0.000300 NO Maximum Displacement 0.223515 0.001800 NO RMS Displacement 0.095077 0.001200 NO Predicted change in Energy=-5.216245D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.356603 -0.140449 0.000000 2 1 0 -0.656617 0.981492 -0.343102 3 1 0 -0.656617 -0.998555 -0.800079 4 7 0 1.314909 -0.140449 0.000000 5 1 0 1.684890 -1.035702 0.317515 6 1 0 1.684890 0.032201 -0.934069 7 1 0 1.684890 0.582153 0.616554 8 1 0 -0.656617 -0.404285 1.143181 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.210983 0.000000 3 H 1.210983 2.032096 0.000000 4 N 1.671512 2.294207 2.294207 0.000000 5 H 2.251664 3.160403 2.594813 1.019401 0.000000 6 H 2.251664 2.594813 2.561849 1.019401 1.645259 7 H 2.251664 2.561849 3.160403 1.019401 1.645259 8 H 1.210983 2.032096 2.032096 2.294207 2.561849 6 7 8 6 H 0.000000 7 H 1.645259 0.000000 8 H 3.160403 2.594813 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 -0.940279 2 1 0 -1.121942 0.343102 -1.240293 3 1 0 0.858106 0.800079 -1.240293 4 7 0 0.000000 0.000000 0.731233 5 1 0 0.895252 -0.317515 1.101214 6 1 0 -0.172650 0.934069 1.101214 7 1 0 -0.722602 -0.616554 1.101214 8 1 0 0.263836 -1.143181 -1.240293 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3518902 17.4422558 17.4422558 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 40.3854629694 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:\3rd year lab\hjw_Bh3NH3_opt.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) = -83.2246565597 A.U. after 9 cycles NFock= 9 Conv=0.72D-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 0.001172025 -0.000000002 -0.000000003 2 1 -0.000194395 -0.000663584 0.000097010 3 1 -0.000194395 0.000415809 0.000526178 4 7 0.001462679 -0.000000001 0.000000000 5 1 -0.000683841 0.000331070 -0.000250365 6 1 -0.000683837 0.000051289 0.000411893 7 1 -0.000683838 -0.000382357 -0.000161530 8 1 -0.000194398 0.000247775 -0.000623184 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462679 RMS 0.000536015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000616925 RMS 0.000425678 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 1.8759D+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 0.06646 0.06646 Eigenvalues --- 0.13676 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=-1.21904002D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.14770 -0.14770 Iteration 1 RMS(Cart)= 0.01918119 RMS(Int)= 0.00021003 Iteration 2 RMS(Cart)= 0.00021466 RMS(Int)= 0.00000964 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000964 ClnCor: largest displacement from symmetrization is 9.48D-08 for atom 8. 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 2.28843 -0.00059 -0.00076 -0.00168 -0.00244 2.28599 R3 3.15870 -0.00059 0.00352 -0.00538 -0.00186 3.15684 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 1.99099 -0.00039 0.00134 -0.00375 -0.00243 1.98855 A2 1.82115 0.00050 -0.00167 0.00476 0.00307 1.82422 A3 1.99099 -0.00039 0.00134 -0.00375 -0.00243 1.98855 A4 1.82115 0.00050 -0.00167 0.00476 0.00307 1.82422 A5 1.99099 -0.00039 0.00134 -0.00375 -0.00243 1.98855 A6 1.82115 0.00050 -0.00167 0.00476 0.00307 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 1.87802 0.00047 0.00001 0.00324 0.00324 1.88126 A11 1.87802 0.00047 0.00001 0.00324 0.00324 1.88126 A12 1.87802 0.00047 0.00001 0.00324 0.00324 1.88126 D1 3.09755 0.00007 0.03074 0.01104 0.04178 3.13932 D2 -1.09124 0.00007 0.03074 0.01104 0.04178 -1.04947 D3 1.00315 0.00007 0.03074 0.01104 0.04178 1.04493 D4 -1.09124 0.00007 0.03074 0.01104 0.04178 -1.04947 D5 1.00315 0.00007 0.03074 0.01104 0.04178 1.04493 D6 3.09755 0.00007 0.03074 0.01104 0.04178 3.13932 D7 1.00315 0.00007 0.03074 0.01104 0.04178 1.04493 D8 3.09755 0.00007 0.03074 0.01104 0.04178 3.13932 D9 -1.09124 0.00007 0.03074 0.01104 0.04178 -1.04947 Item Value Threshold Converged? Maximum Force 0.000617 0.000450 NO RMS Force 0.000426 0.000300 NO Maximum Displacement 0.044565 0.001800 NO RMS Displacement 0.019180 0.001200 NO Predicted change in Energy=-2.616831D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.353693 -0.140449 0.000000 2 1 0 -0.656985 0.973585 -0.360971 3 1 0 -0.656985 -1.010077 -0.784297 4 7 0 1.316835 -0.140449 0.000000 5 1 0 1.683646 -1.043841 0.294983 6 1 0 1.683646 0.055783 -0.929851 7 1 0 1.683646 0.566709 0.634868 8 1 0 -0.656985 -0.384857 1.145268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209694 0.000000 3 H 1.209694 2.028330 0.000000 4 N 1.670528 2.295068 2.295068 0.000000 5 H 2.248084 3.158930 2.577701 1.018666 0.000000 6 H 2.248084 2.577701 2.576004 1.018666 1.646023 7 H 2.248084 2.576004 3.158930 1.018666 1.646023 8 H 1.209694 2.028330 2.028330 2.295068 2.576004 6 7 8 6 H 0.000000 7 H 1.646023 0.000000 8 H 3.158930 2.577701 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 -1.114035 0.360971 -1.241950 3 1 0 0.869627 0.784297 -1.241950 4 7 0 0.000000 0.000000 0.731870 5 1 0 0.903391 -0.294983 1.098681 6 1 0 -0.196233 0.929851 1.098681 7 1 0 -0.707158 -0.634868 1.098681 8 1 0 0.244408 -1.145268 -1.241950 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4892847 17.4608612 17.4608612 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 40.4125339651 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:\3rd year lab\hjw_Bh3NH3_opt.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) = -83.2246864434 A.U. after 9 cycles NFock= 9 Conv=0.14D-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 0.000710637 -0.000000001 -0.000000004 2 1 -0.000051398 -0.000021727 0.000001729 3 1 -0.000051400 0.000012361 0.000017953 4 7 0.000087750 0.000000000 0.000000000 5 1 -0.000214730 0.000045853 -0.000021698 6 1 -0.000214726 -0.000004132 0.000050552 7 1 -0.000214728 -0.000041718 -0.000028857 8 1 -0.000051403 0.000009364 -0.000019675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000710637 RMS 0.000166846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000556435 RMS 0.000141347 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 3.7759D-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 0.15399 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.22657 0.26185 0.26185 0.28495 Eigenvalues --- 0.47688 0.47688 0.49071 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.45094225D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31076 -0.37080 0.06003 Iteration 1 RMS(Cart)= 0.00147561 RMS(Int)= 0.00000164 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 ClnCor: largest displacement from symmetrization is 8.89D-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 -0.00009 2.28590 R2 2.28599 -0.00001 -0.00045 0.00035 -0.00009 2.28590 R3 3.15684 -0.00056 -0.00201 -0.00169 -0.00370 3.15314 R4 2.28599 -0.00001 -0.00045 0.00035 -0.00009 2.28590 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 -0.00055 0.00108 1.82530 A3 1.98855 -0.00006 -0.00130 0.00044 -0.00086 1.98769 A4 1.82422 0.00008 0.00163 -0.00055 0.00108 1.82530 A5 1.98855 -0.00006 -0.00130 0.00044 -0.00086 1.98769 A6 1.82422 0.00008 0.00163 -0.00055 0.00108 1.82530 A7 1.93916 -0.00017 -0.00094 -0.00052 -0.00146 1.93770 A8 1.93916 -0.00017 -0.00094 -0.00052 -0.00146 1.93770 A9 1.93916 -0.00017 -0.00094 -0.00052 -0.00146 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 3.13932 0.00000 0.00049 0.00118 0.00167 3.14099 D2 -1.04947 0.00000 0.00049 0.00118 0.00167 -1.04780 D3 1.04493 0.00000 0.00049 0.00118 0.00167 1.04660 D4 -1.04947 0.00000 0.00049 0.00118 0.00167 -1.04780 D5 1.04493 0.00000 0.00049 0.00118 0.00167 1.04660 D6 3.13932 0.00000 0.00049 0.00118 0.00167 3.14099 D7 1.04493 0.00000 0.00049 0.00118 0.00167 1.04660 D8 3.13932 0.00000 0.00049 0.00118 0.00167 3.14099 D9 -1.04947 0.00000 0.00049 0.00118 0.00167 -1.04780 Item Value Threshold Converged? Maximum Force 0.000556 0.000450 NO RMS Force 0.000141 0.000300 YES Maximum Displacement 0.003776 0.001800 NO RMS Displacement 0.001476 0.001200 NO Predicted change in Energy=-1.961364D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.351695 -0.140449 0.000000 2 1 0 -0.656237 0.972988 -0.361592 3 1 0 -0.656237 -1.010317 -0.783469 4 7 0 1.316876 -0.140449 0.000000 5 1 0 1.682217 -1.044448 0.294176 6 1 0 1.682217 0.056786 -0.929974 7 1 0 1.682217 0.566314 0.635798 8 1 0 -0.656237 -0.384020 1.145062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209644 0.000000 3 H 1.209644 2.027678 0.000000 4 N 1.668571 2.294268 2.294268 0.000000 5 H 2.245117 3.157285 2.575044 1.018443 0.000000 6 H 2.245117 2.575044 2.574595 1.018443 1.646590 7 H 2.245117 2.574595 3.157285 1.018443 1.646590 8 H 1.209644 2.027678 2.027678 2.294268 2.574595 6 7 8 6 H 0.000000 7 H 1.646590 0.000000 8 H 3.157285 2.575044 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 -0.937117 2 1 0 -1.113438 0.361592 -1.241659 3 1 0 0.869867 0.783469 -1.241659 4 7 0 0.000000 0.000000 0.731454 5 1 0 0.903998 -0.294176 1.096795 6 1 0 -0.197235 0.929974 1.096795 7 1 0 -0.706763 -0.635798 1.096795 8 1 0 0.243571 -1.145062 -1.241659 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976445 17.4942426 17.4942426 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 40.4357041890 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:\3rd year lab\hjw_Bh3NH3_opt.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) = -83.2246888979 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 0.000208319 -0.000000001 -0.000000004 2 1 -0.000014819 0.000039294 -0.000014029 3 1 -0.000014821 -0.000031797 -0.000027014 4 7 -0.000158123 0.000000000 0.000000000 5 1 -0.000001912 -0.000016178 0.000003521 6 1 -0.000001909 0.000005042 -0.000015777 7 1 -0.000001910 0.000011138 0.000012253 8 1 -0.000014824 -0.000007499 0.000041050 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208319 RMS 0.000055945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000163854 RMS 0.000034739 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=-1.96D-06 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 7.65D-03 DXNew= 2.4000D+00 2.2955D-02 Trust test= 1.25D+00 RLast= 7.65D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00183 0.05428 0.05428 0.06605 0.06605 Eigenvalues --- 0.09677 0.15361 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.21056 0.26185 0.26185 0.28849 Eigenvalues --- 0.47688 0.47688 0.50007 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-8.26253679D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29945 -0.34545 0.05206 -0.00607 Iteration 1 RMS(Cart)= 0.00034955 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 8.53D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28590 0.00004 0.00005 0.00012 0.00018 2.28607 R2 2.28590 0.00004 0.00005 0.00012 0.00018 2.28607 R3 3.15314 -0.00016 -0.00088 -0.00034 -0.00122 3.15193 R4 2.28590 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 1.82530 0.00001 0.00011 0.00009 0.00020 1.82550 A3 1.98769 0.00000 -0.00009 -0.00007 -0.00016 1.98753 A4 1.82530 0.00001 0.00011 0.00009 0.00020 1.82550 A5 1.98769 0.00000 -0.00009 -0.00007 -0.00016 1.98753 A6 1.82530 0.00001 0.00011 0.00009 0.00020 1.82550 A7 1.93770 -0.00001 -0.00030 0.00014 -0.00016 1.93754 A8 1.93770 -0.00001 -0.00030 0.00014 -0.00016 1.93754 A9 1.93770 -0.00001 -0.00030 0.00014 -0.00016 1.93754 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 3.14099 0.00000 -0.00016 0.00054 0.00038 3.14137 D2 -1.04780 0.00000 -0.00016 0.00054 0.00038 -1.04742 D3 1.04660 0.00000 -0.00016 0.00054 0.00038 1.04698 D4 -1.04780 0.00000 -0.00016 0.00054 0.00038 -1.04742 D5 1.04660 0.00000 -0.00016 0.00054 0.00038 1.04698 D6 3.14099 0.00000 -0.00016 0.00054 0.00038 3.14137 D7 1.04660 0.00000 -0.00016 0.00054 0.00038 1.04698 D8 3.14099 0.00000 -0.00016 0.00054 0.00038 3.14137 D9 -1.04780 0.00000 -0.00016 0.00054 0.00038 -1.04742 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.000902 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-1.117469D-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(1,8) 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(4,7) 1.0184 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8864 -DE/DX = 0.0 ! ! A2 A(2,1,4) 104.5818 -DE/DX = 0.0 ! ! A3 A(2,1,8) 113.8864 -DE/DX = 0.0 ! ! A4 A(3,1,4) 104.5818 -DE/DX = 0.0 ! ! A5 A(3,1,8) 113.8864 -DE/DX = 0.0 ! ! A6 A(4,1,8) 104.5818 -DE/DX = 0.0 ! ! A7 A(1,4,5) 111.0219 -DE/DX = 0.0 ! ! A8 A(1,4,6) 111.0219 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.0219 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.877 -DE/DX = 0.0 ! ! A11 A(5,4,7) 107.877 -DE/DX = 0.0 ! ! A12 A(6,4,7) 107.877 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9656 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -60.0344 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 59.9656 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -60.0344 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 59.9656 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 179.9656 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 59.9656 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 179.9656 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) -60.0344 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.351695 -0.140449 0.000000 2 1 0 -0.656237 0.972988 -0.361592 3 1 0 -0.656237 -1.010317 -0.783469 4 7 0 1.316876 -0.140449 0.000000 5 1 0 1.682217 -1.044448 0.294176 6 1 0 1.682217 0.056786 -0.929974 7 1 0 1.682217 0.566314 0.635798 8 1 0 -0.656237 -0.384020 1.145062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209644 0.000000 3 H 1.209644 2.027678 0.000000 4 N 1.668571 2.294268 2.294268 0.000000 5 H 2.245117 3.157285 2.575044 1.018443 0.000000 6 H 2.245117 2.575044 2.574595 1.018443 1.646590 7 H 2.245117 2.574595 3.157285 1.018443 1.646590 8 H 1.209644 2.027678 2.027678 2.294268 2.574595 6 7 8 6 H 0.000000 7 H 1.646590 0.000000 8 H 3.157285 2.575044 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 -0.937117 2 1 0 -1.113438 0.361592 -1.241659 3 1 0 0.869867 0.783469 -1.241659 4 7 0 0.000000 0.000000 0.731454 5 1 0 0.903998 -0.294176 1.096795 6 1 0 -0.197235 0.929974 1.096795 7 1 0 -0.706763 -0.635798 1.096795 8 1 0 0.243571 -1.145062 -1.241659 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976445 17.4942426 17.4942426 ********************************************************************** 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 2.69206 2.69206 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 3.581956 0.417398 0.417398 0.182711 -0.017515 -0.017515 2 H 0.417398 0.766612 -0.020048 -0.027544 0.003397 -0.001433 3 H 0.417398 -0.020048 0.766612 -0.027544 -0.001433 -0.001438 4 N 0.182711 -0.027544 -0.027544 6.476087 0.338528 0.338528 5 H -0.017515 0.003397 -0.001433 0.338528 0.418922 -0.021356 6 H -0.017515 -0.001433 -0.001438 0.338528 -0.021356 0.418922 7 H -0.017515 -0.001438 0.003397 0.338528 -0.021356 -0.021356 8 H 0.417398 -0.020048 -0.020048 -0.027544 -0.001438 0.003397 7 8 1 B -0.017515 0.417398 2 H -0.001438 -0.020048 3 H 0.003397 -0.020048 4 N 0.338528 -0.027544 5 H -0.021356 -0.001438 6 H -0.021356 0.003397 7 H 0.418922 -0.001433 8 H -0.001433 0.766612 Mulliken charges: 1 1 B 0.035684 2 H -0.116896 3 H -0.116896 4 N -0.591749 5 H 0.302251 6 H 0.302251 7 H 0.302251 8 H -0.116896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315005 4 N 0.315005 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= 0.9340 YYY= 1.2877 ZZZ= 18.3852 XYY= -0.9340 XXY= -1.2877 XXZ= 8.1059 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1059 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2799 YYYY= -34.2799 ZZZZ= -106.7295 XXXY= 0.0000 XXXZ= 0.4595 YYYX= 0.0000 YYYZ= 0.6356 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4266 XXZZ= -23.5218 YYZZ= -23.5218 XXYZ= -0.6356 YYXZ= -0.4595 ZZXY= 0.0000 N-N= 4.043570418900D+01 E-N=-2.729595855759D+02 KE= 8.236793720190D+01 1|1| IMPERIAL COLLEGE-CHWS-121|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|HJW116|10 -May-2018|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine||Title Card Required||0,1|B,-0.3516947914,-0.1404494384,- 0.0000000008|H,-0.6562366186,0.9729884606,-0.3615923832|H,-0.656236619 3,-1.0103165763,-0.7834693159|N,1.3168761211,-0.1404494393,0.000000000 6|H,1.6822172904,-1.0444478475,0.2941760495|H,1.682217292,0.0567858332 ,-0.9299736097|H,1.682217291,0.5663136958,0.6357975629|H,-0.6562366206 ,-0.3840201989,1.1450616959||Version=EM64W-G09RevD.01|State=1-A|HF=-83 .2246889|RMSD=1.539e-009|RMSF=5.594e-005|Dipole=2.1885419,0.,0.|Quadru pole=-0.2643569,0.1321784,0.1321784,0.,0.,0.|PG=C03 [C3(B1N1),X(H6)]|| @ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 1 minutes 9.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 14:48:03 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "H:\3rd year lab\hjw_Bh3NH3_opt.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. B,0,-0.3516947914,-0.1404494384,-0.0000000008 H,0,-0.6562366186,0.9729884606,-0.3615923832 H,0,-0.6562366193,-1.0103165763,-0.7834693159 N,0,1.3168761211,-0.1404494393,0.0000000006 H,0,1.6822172904,-1.0444478475,0.2941760495 H,0,1.682217292,0.0567858332,-0.9299736097 H,0,1.682217291,0.5663136958,0.6357975629 H,0,-0.6562366206,-0.3840201989,1.1450616959 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2096 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.2096 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.6686 calculate D2E/DX2 analytically ! ! R4 R(1,8) 1.2096 calculate D2E/DX2 analytically ! ! R5 R(4,5) 1.0184 calculate D2E/DX2 analytically ! ! R6 R(4,6) 1.0184 calculate D2E/DX2 analytically ! ! R7 R(4,7) 1.0184 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8864 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 104.5818 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 113.8864 calculate D2E/DX2 analytically ! ! A4 A(3,1,4) 104.5818 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 113.8864 calculate D2E/DX2 analytically ! ! A6 A(4,1,8) 104.5818 calculate D2E/DX2 analytically ! ! A7 A(1,4,5) 111.0219 calculate D2E/DX2 analytically ! ! A8 A(1,4,6) 111.0219 calculate D2E/DX2 analytically ! ! A9 A(1,4,7) 111.0219 calculate D2E/DX2 analytically ! ! A10 A(5,4,6) 107.877 calculate D2E/DX2 analytically ! ! A11 A(5,4,7) 107.877 calculate D2E/DX2 analytically ! ! A12 A(6,4,7) 107.877 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 179.9656 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -60.0344 calculate D2E/DX2 analytically ! ! D3 D(2,1,4,7) 59.9656 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,5) -60.0344 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,6) 59.9656 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,7) 179.9656 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) 59.9656 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) 179.9656 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,7) -60.0344 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.351695 -0.140449 0.000000 2 1 0 -0.656237 0.972988 -0.361592 3 1 0 -0.656237 -1.010317 -0.783469 4 7 0 1.316876 -0.140449 0.000000 5 1 0 1.682217 -1.044448 0.294176 6 1 0 1.682217 0.056786 -0.929974 7 1 0 1.682217 0.566314 0.635798 8 1 0 -0.656237 -0.384020 1.145062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209644 0.000000 3 H 1.209644 2.027678 0.000000 4 N 1.668571 2.294268 2.294268 0.000000 5 H 2.245117 3.157285 2.575044 1.018443 0.000000 6 H 2.245117 2.575044 2.574595 1.018443 1.646590 7 H 2.245117 2.574595 3.157285 1.018443 1.646590 8 H 1.209644 2.027678 2.027678 2.294268 2.574595 6 7 8 6 H 0.000000 7 H 1.646590 0.000000 8 H 3.157285 2.575044 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 -0.937117 2 1 0 -1.113438 0.361592 -1.241659 3 1 0 0.869867 0.783469 -1.241659 4 7 0 0.000000 0.000000 0.731454 5 1 0 0.903998 -0.294176 1.096795 6 1 0 -0.197235 0.929974 1.096795 7 1 0 -0.706763 -0.635798 1.096795 8 1 0 0.243571 -1.145062 -1.241659 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976445 17.4942426 17.4942426 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 40.4357041890 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:\3rd year lab\hjw_Bh3NH3_opt.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) (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) 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) = -83.2246888979 A.U. after 1 cycles NFock= 1 Conv=0.25D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2559269. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.30D-01 1.54D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.40D-03 1.20D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 5.81D-06 5.55D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 6.98D-09 2.60D-05. 10 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 3.90D-12 4.97D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 1.81D-15 9.11D-09. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 86 with 15 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (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 2.69206 2.69206 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 3.581956 0.417398 0.417398 0.182711 -0.017515 -0.017515 2 H 0.417398 0.766612 -0.020048 -0.027544 0.003397 -0.001433 3 H 0.417398 -0.020048 0.766612 -0.027544 -0.001433 -0.001438 4 N 0.182711 -0.027544 -0.027544 6.476087 0.338528 0.338528 5 H -0.017515 0.003397 -0.001433 0.338528 0.418922 -0.021356 6 H -0.017515 -0.001433 -0.001438 0.338528 -0.021356 0.418922 7 H -0.017515 -0.001438 0.003397 0.338528 -0.021356 -0.021356 8 H 0.417398 -0.020048 -0.020048 -0.027544 -0.001438 0.003397 7 8 1 B -0.017515 0.417398 2 H -0.001438 -0.020048 3 H 0.003397 -0.020048 4 N 0.338528 -0.027544 5 H -0.021356 -0.001438 6 H -0.021356 0.003397 7 H 0.418922 -0.001433 8 H -0.001433 0.766612 Mulliken charges: 1 1 B 0.035684 2 H -0.116896 3 H -0.116896 4 N -0.591749 5 H 0.302251 6 H 0.302251 7 H 0.302251 8 H -0.116896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315005 4 N 0.315005 APT charges: 1 1 B 0.527730 2 H -0.235304 3 H -0.235303 4 N -0.363771 5 H 0.180652 6 H 0.180652 7 H 0.180652 8 H -0.235306 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.178182 4 N 0.178184 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= 0.9340 YYY= 1.2877 ZZZ= 18.3852 XYY= -0.9340 XXY= -1.2877 XXZ= 8.1059 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1059 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2799 YYYY= -34.2799 ZZZZ= -106.7295 XXXY= 0.0000 XXXZ= 0.4595 YYYX= 0.0000 YYYZ= 0.6356 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4266 XXZZ= -23.5218 YYZZ= -23.5218 XXYZ= -0.6356 YYXZ= -0.4595 ZZXY= 0.0000 N-N= 4.043570418900D+01 E-N=-2.729595856115D+02 KE= 8.236793722715D+01 Exact polarizability: 24.100 0.000 24.100 0.000 0.000 22.948 Approx polarizability: 31.228 0.000 31.228 0.000 0.000 26.336 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -19.5468 -0.0245 -0.0120 0.0034 8.8490 8.8524 Low frequencies --- 262.4978 631.2237 637.8310 Diagonal vibrational polarizability: 2.5461826 2.5462117 5.0441442 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A E Frequencies -- 262.4973 631.2237 637.8310 Red. masses -- 1.0078 5.0090 1.0452 Frc consts -- 0.0409 1.1759 0.2505 IR Inten -- 0.0000 14.1448 3.5594 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.48 0.01 0.03 0.00 2 1 0.11 0.35 0.00 0.03 -0.01 0.29 -0.04 -0.15 -0.04 3 1 0.24 -0.27 0.00 -0.02 -0.02 0.29 -0.01 -0.12 -0.37 4 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.01 0.05 0.00 5 1 0.14 0.43 0.00 0.00 0.00 -0.36 -0.05 -0.21 -0.05 6 1 -0.44 -0.09 0.00 0.00 0.00 -0.36 -0.05 -0.17 0.53 7 1 0.30 -0.33 0.00 0.00 0.00 -0.36 -0.02 -0.19 -0.48 8 1 -0.36 -0.08 0.00 -0.01 0.03 0.29 -0.04 -0.11 0.42 4 5 6 E E E Frequencies -- 637.8311 1068.6284 1068.6285 Red. masses -- 1.0452 1.3341 1.3341 Frc consts -- 0.2505 0.8976 0.8976 IR Inten -- 3.5592 40.4706 40.4703 Atom AN X Y Z X Y Z X Y Z 1 5 0.03 -0.01 0.00 0.00 0.14 0.00 0.14 0.00 0.00 2 1 -0.11 0.02 0.46 -0.04 -0.16 -0.19 -0.05 -0.04 0.60 3 1 -0.13 0.05 -0.26 0.06 -0.11 -0.43 -0.10 0.07 -0.46 4 7 0.05 -0.01 0.00 0.00 -0.11 0.00 -0.11 0.00 0.00 5 1 -0.17 0.04 0.58 0.02 0.12 0.13 0.07 0.02 -0.43 6 1 -0.20 0.03 -0.25 0.01 0.07 -0.44 0.13 0.01 0.10 7 1 -0.19 0.06 -0.34 -0.03 0.10 0.30 0.10 -0.03 0.33 8 1 -0.15 0.02 -0.19 -0.03 -0.04 0.61 -0.16 -0.03 -0.14 7 8 9 A E E Frequencies -- 1195.8338 1203.4192 1203.4192 Red. masses -- 1.1449 1.0609 1.0609 Frc consts -- 0.9646 0.9052 0.9052 IR Inten -- 109.1731 3.4846 3.4847 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.11 -0.07 -0.03 0.00 0.03 -0.07 0.00 2 1 -0.16 0.05 0.55 0.05 0.49 0.22 0.26 0.52 -0.18 3 1 0.13 0.12 0.55 0.08 -0.27 -0.26 -0.51 0.49 -0.10 4 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 -0.02 0.00 -0.01 -0.02 0.00 -0.01 0.01 6 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 7 1 0.00 0.00 -0.02 0.00 0.00 0.02 0.01 -0.01 0.01 8 1 0.04 -0.17 0.55 0.73 0.13 0.05 -0.10 -0.16 0.28 10 11 12 A E E Frequencies -- 1328.3370 1676.0309 1676.0310 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2258 1.7470 1.7470 IR Inten -- 113.6474 27.5695 27.5694 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 3 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.01 4 7 0.00 0.00 0.11 0.06 0.00 0.00 0.00 -0.06 0.00 5 1 0.20 -0.07 -0.53 0.07 -0.24 -0.27 0.26 0.67 -0.08 6 1 -0.04 0.21 -0.53 -0.70 -0.19 0.07 0.20 -0.11 0.28 7 1 -0.16 -0.14 -0.53 -0.27 0.46 0.21 -0.44 0.33 -0.20 8 1 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 13 14 15 A E E Frequencies -- 2472.6994 2532.9829 2532.9835 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6809 4.2249 4.2249 IR Inten -- 67.0931 231.1480 231.1411 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.04 -0.03 0.10 0.00 0.10 0.03 0.00 2 1 0.53 -0.17 0.15 0.45 -0.13 0.13 -0.59 0.20 -0.17 3 1 -0.41 -0.37 0.15 -0.23 -0.19 0.08 -0.53 -0.49 0.20 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 8 1 -0.12 0.55 0.15 0.16 -0.76 -0.21 0.03 -0.09 -0.03 16 17 18 A E E Frequencies -- 3464.4284 3581.5438 3581.5439 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2624 8.2538 8.2538 IR Inten -- 2.5293 27.9614 27.9617 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 4 7 0.00 0.00 -0.04 0.05 0.06 0.00 -0.06 0.05 0.00 5 1 0.52 -0.17 0.18 -0.27 0.11 -0.11 0.67 -0.21 0.26 6 1 -0.11 0.54 0.18 0.11 -0.45 -0.17 0.12 -0.60 -0.23 7 1 -0.41 -0.37 0.18 -0.56 -0.50 0.28 0.06 0.08 -0.04 8 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 7 and mass 14.00307 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55509 103.16201 103.16201 X 0.00000 0.99499 -0.09995 Y 0.00000 0.09995 0.99499 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52733 0.83959 0.83959 Rotational constants (GHZ): 73.49764 17.49424 17.49424 Zero-point vibrational energy 183961.1 (Joules/Mol) 43.96776 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 377.67 908.19 917.70 917.70 1537.52 (Kelvin) 1537.52 1720.54 1731.45 1731.45 1911.18 2411.43 2411.43 3557.66 3644.39 3644.39 4984.53 5153.04 5153.04 Zero-point correction= 0.070067 (Hartree/Particle) Thermal correction to Energy= 0.073914 Thermal correction to Enthalpy= 0.074859 Thermal correction to Gibbs Free Energy= 0.047601 Sum of electronic and zero-point Energies= -83.154622 Sum of electronic and thermal Energies= -83.150775 Sum of electronic and thermal Enthalpies= -83.149830 Sum of electronic and thermal Free Energies= -83.177088 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.382 12.023 57.369 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.604 6.062 3.123 Vibration 1 0.670 1.742 1.645 Q Log10(Q) Ln(Q) Total Bot 0.127444D-21 -21.894682 -50.414368 Total V=0 0.215709D+11 10.333869 23.794612 Vib (Bot) 0.971089D-32 -32.012741 -73.712060 Vib (Bot) 1 0.739026D+00 -0.131340 -0.302422 Vib (V=0) 0.164365D+01 0.215810 0.496920 Vib (V=0) 1 0.139228D+01 0.143726 0.330941 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192893D+04 3.285316 7.564719 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000208324 -0.000000001 -0.000000004 2 1 -0.000014820 0.000039296 -0.000014029 3 1 -0.000014821 -0.000031798 -0.000027015 4 7 -0.000158126 0.000000000 0.000000000 5 1 -0.000001912 -0.000016177 0.000003521 6 1 -0.000001909 0.000005042 -0.000015777 7 1 -0.000001911 0.000011138 0.000012253 8 1 -0.000014825 -0.000007499 0.000041051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000208324 RMS 0.000055946 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000163858 RMS 0.000034740 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00171 0.03560 0.03560 0.04219 0.04219 Eigenvalues --- 0.08053 0.09024 0.09024 0.10259 0.15516 Eigenvalues --- 0.15516 0.19047 0.22194 0.22194 0.23130 Eigenvalues --- 0.44966 0.44966 0.45029 Angle between quadratic step and forces= 46.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00040468 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 7.28D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28590 0.00004 0.00000 0.00024 0.00024 2.28614 R2 2.28590 0.00004 0.00000 0.00024 0.00024 2.28614 R3 3.15314 -0.00016 0.00000 -0.00164 -0.00164 3.15150 R4 2.28590 0.00004 0.00000 0.00024 0.00024 2.28614 R5 1.92458 0.00001 0.00000 0.00005 0.00005 1.92463 R6 1.92458 0.00001 0.00000 0.00005 0.00005 1.92463 R7 1.92458 0.00001 0.00000 0.00005 0.00005 1.92463 A1 1.98769 0.00000 0.00000 -0.00022 -0.00022 1.98747 A2 1.82530 0.00001 0.00000 0.00028 0.00028 1.82557 A3 1.98769 0.00000 0.00000 -0.00022 -0.00022 1.98747 A4 1.82530 0.00001 0.00000 0.00028 0.00028 1.82557 A5 1.98769 0.00000 0.00000 -0.00022 -0.00022 1.98747 A6 1.82530 0.00001 0.00000 0.00028 0.00028 1.82557 A7 1.93770 -0.00001 0.00000 0.00002 0.00002 1.93772 A8 1.93770 -0.00001 0.00000 0.00002 0.00002 1.93772 A9 1.93770 -0.00001 0.00000 0.00002 0.00002 1.93772 A10 1.88281 0.00001 0.00000 -0.00002 -0.00002 1.88279 A11 1.88281 0.00001 0.00000 -0.00002 -0.00002 1.88279 A12 1.88281 0.00001 0.00000 -0.00002 -0.00002 1.88279 D1 3.14099 0.00000 0.00000 0.00056 0.00056 3.14155 D2 -1.04780 0.00000 0.00000 0.00056 0.00056 -1.04724 D3 1.04660 0.00000 0.00000 0.00056 0.00056 1.04715 D4 -1.04780 0.00000 0.00000 0.00056 0.00056 -1.04724 D5 1.04660 0.00000 0.00000 0.00056 0.00056 1.04715 D6 3.14099 0.00000 0.00000 0.00056 0.00056 3.14155 D7 1.04660 0.00000 0.00000 0.00056 0.00056 1.04715 D8 3.14099 0.00000 0.00000 0.00056 0.00056 3.14155 D9 -1.04780 0.00000 0.00000 0.00056 0.00056 -1.04724 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.001051 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-1.569731D-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(1,8) 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(4,7) 1.0184 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8864 -DE/DX = 0.0 ! ! A2 A(2,1,4) 104.5818 -DE/DX = 0.0 ! ! A3 A(2,1,8) 113.8864 -DE/DX = 0.0 ! ! A4 A(3,1,4) 104.5818 -DE/DX = 0.0 ! ! A5 A(3,1,8) 113.8864 -DE/DX = 0.0 ! ! A6 A(4,1,8) 104.5818 -DE/DX = 0.0 ! ! A7 A(1,4,5) 111.0219 -DE/DX = 0.0 ! ! A8 A(1,4,6) 111.0219 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.0219 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.877 -DE/DX = 0.0 ! ! A11 A(5,4,7) 107.877 -DE/DX = 0.0 ! ! A12 A(6,4,7) 107.877 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.9656 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -60.0344 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 59.9656 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -60.0344 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 59.9656 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 179.9656 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 59.9656 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) 179.9656 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) -60.0344 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-121|Freq|RB3LYP|6-31G(d,p)|B1H6N1|HJW116|10 -May-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||Title Card Required||0,1|B,-0.3516947914,-0.1404494384, -0.0000000008|H,-0.6562366186,0.9729884606,-0.3615923832|H,-0.65623661 93,-1.0103165763,-0.7834693159|N,1.3168761211,-0.1404494393,0.00000000 06|H,1.6822172904,-1.0444478475,0.2941760495|H,1.682217292,0.056785833 2,-0.9299736097|H,1.682217291,0.5663136958,0.6357975629|H,-0.656236620 6,-0.3840201989,1.1450616959||Version=EM64W-G09RevD.01|State=1-A|HF=-8 3.2246889|RMSD=2.485e-010|RMSF=5.595e-005|ZeroPoint=0.0700671|Thermal= 0.0739143|Dipole=2.188542,0.,0.|DipoleDeriv=0.7844281,0.0000067,0.0000 015,0.0000025,0.3993761,-0.0000024,-0.0000015,-0.0000095,0.3993865,-0. 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File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 10 14:48:31 2018.