Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4172. 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 12-Feb-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\NH3BH3\YY_NH3BH3_opt+freq.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=9 ---------------------------------------------------------------------- 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=2,6=9,38=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=2,6=9,38=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; ----------------------------- NH3BH3 Optimisation+frequency ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.01387 -0.58536 -1.24147 H 0. 1.17072 -1.24147 H 1.01387 -0.58536 -1.24147 H -0.82331 0.47534 1.09647 H 0. -0.95068 1.09647 H 0.82331 0.47534 1.09647 B 0. 0. -0.93656 N 0. 0. 0.73112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 estimate D2E/DX2 ! ! R2 R(2,7) 1.2098 estimate D2E/DX2 ! ! R3 R(3,7) 1.2098 estimate D2E/DX2 ! ! R4 R(4,8) 1.0185 estimate D2E/DX2 ! ! R5 R(5,8) 1.0185 estimate D2E/DX2 ! ! R6 R(6,8) 1.0185 estimate D2E/DX2 ! ! R7 R(7,8) 1.6677 estimate D2E/DX2 ! ! A1 A(1,7,2) 113.8735 estimate D2E/DX2 ! ! A2 A(1,7,3) 113.8735 estimate D2E/DX2 ! ! A3 A(1,7,8) 104.5979 estimate D2E/DX2 ! ! A4 A(2,7,3) 113.8735 estimate D2E/DX2 ! ! A5 A(2,7,8) 104.5979 estimate D2E/DX2 ! ! A6 A(3,7,8) 104.5979 estimate D2E/DX2 ! ! A7 A(4,8,5) 107.877 estimate D2E/DX2 ! ! A8 A(4,8,6) 107.877 estimate D2E/DX2 ! ! A9 A(4,8,7) 111.0219 estimate D2E/DX2 ! ! A10 A(5,8,6) 107.877 estimate D2E/DX2 ! ! A11 A(5,8,7) 111.0219 estimate D2E/DX2 ! ! A12 A(6,8,7) 111.0219 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -60.0 estimate D2E/DX2 ! ! D2 D(1,7,8,5) 60.0 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 180.0 estimate D2E/DX2 ! ! D4 D(2,7,8,4) 60.0 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 180.0 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -60.0 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 180.0 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -60.0 estimate D2E/DX2 ! ! D9 D(3,7,8,6) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.013870 -0.585358 -1.241466 2 1 0 0.000000 1.170716 -1.241466 3 1 0 1.013870 -0.585358 -1.241466 4 1 0 -0.823315 0.475341 1.096466 5 1 0 0.000000 -0.950682 1.096466 6 1 0 0.823315 0.475341 1.096466 7 5 0 0.000000 0.000000 -0.936564 8 7 0 0.000000 0.000000 0.731117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027740 0.000000 3 H 2.027740 2.027740 0.000000 4 H 2.574358 2.574358 3.156938 0.000000 5 H 2.574358 3.156938 2.574358 1.646630 0.000000 6 H 3.156938 2.574358 2.574358 1.646630 1.646630 7 B 1.209769 1.209769 1.209769 2.244328 2.244328 8 N 2.293831 2.293831 2.293831 1.018468 1.018468 6 7 8 6 H 0.000000 7 B 2.244328 0.000000 8 N 1.018468 1.667681 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.013870 0.585358 -1.241466 2 1 0 1.013870 0.585358 -1.241466 3 1 0 0.000000 -1.170716 -1.241466 4 1 0 0.000000 0.950682 1.096466 5 1 0 -0.823315 -0.475341 1.096466 6 1 0 0.823315 -0.475341 1.096466 7 5 0 0.000000 0.000000 -0.936564 8 7 0 0.000000 0.000000 0.731117 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935419 17.5074020 17.5074020 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4430852613 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 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 (A1) (A1) (A1) (A1) (E) (E) (A1) (E) (E) Virtual (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246891251 A.U. after 12 cycles NFock= 12 Conv=0.33D-09 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50383 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18578 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88744 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44166 1.54918 1.54918 Alpha virt. eigenvalues -- 1.66105 1.76104 1.76104 2.00518 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27051 2.27051 2.29458 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44822 2.69204 2.69204 Alpha virt. eigenvalues -- 2.72448 2.90680 2.90680 3.04080 3.16380 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63700 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766689 -0.020034 -0.020034 -0.001442 -0.001442 0.003406 2 H -0.020034 0.766689 -0.020034 -0.001442 0.003406 -0.001442 3 H -0.020034 -0.020034 0.766689 0.003406 -0.001442 -0.001442 4 H -0.001442 -0.001442 0.003406 0.418936 -0.021356 -0.021356 5 H -0.001442 0.003406 -0.001442 -0.021356 0.418936 -0.021356 6 H 0.003406 -0.001442 -0.001442 -0.021356 -0.021356 0.418936 7 B 0.417381 0.417381 0.417381 -0.017555 -0.017555 -0.017555 8 N -0.027572 -0.027572 -0.027572 0.338534 0.338534 0.338534 7 8 1 H 0.417381 -0.027572 2 H 0.417381 -0.027572 3 H 0.417381 -0.027572 4 H -0.017555 0.338534 5 H -0.017555 0.338534 6 H -0.017555 0.338534 7 B 3.582094 0.182985 8 N 0.182985 6.475547 Mulliken charges: 1 1 H -0.116951 2 H -0.116951 3 H -0.116951 4 H 0.302276 5 H 0.302276 6 H 0.302276 7 B 0.035443 8 N -0.591418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315410 8 N 0.315410 Electronic spatial extent (au): = 117.9144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5735 ZZ= -16.1088 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3569 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5916 ZZZ= 18.3847 XYY= 0.0000 XXY= -1.5916 XXZ= 8.1061 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2846 YYYY= -34.2846 ZZZZ= -106.6740 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5136 YYZZ= -23.5136 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044308526127D+01 E-N=-2.729739105729D+02 KE= 8.236811977584D+01 Symmetry A' KE= 7.822528967427D+01 Symmetry A" KE= 4.142830101570D+00 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000624 -0.000000360 -0.000000315 2 1 0.000000000 0.000000721 -0.000000315 3 1 0.000000624 -0.000000360 -0.000000315 4 1 -0.000000203 0.000000117 0.000002646 5 1 0.000000000 -0.000000234 0.000002646 6 1 0.000000203 0.000000117 0.000002646 7 5 0.000000000 0.000000000 -0.000005001 8 7 0.000000000 0.000000000 -0.000001992 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005001 RMS 0.000001472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000005947 RMS 0.000001596 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05428 0.05428 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19650 0.23966 0.23966 0.23966 Eigenvalues --- 0.44583 0.44583 0.44583 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001463 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.48D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R3 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R4 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15146 0.00001 0.00000 0.00003 0.00003 3.15149 A1 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A3 1.82558 0.00000 0.00000 0.00000 0.00000 1.82558 A4 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A5 1.82558 0.00000 0.00000 0.00000 0.00000 1.82558 A6 1.82558 0.00000 0.00000 0.00000 0.00000 1.82558 A7 1.88281 0.00000 0.00000 -0.00001 -0.00001 1.88280 A8 1.88281 0.00000 0.00000 -0.00001 -0.00001 1.88280 A9 1.93770 0.00000 0.00000 0.00001 0.00001 1.93771 A10 1.88281 0.00000 0.00000 -0.00001 -0.00001 1.88280 A11 1.93770 0.00000 0.00000 0.00001 0.00001 1.93771 A12 1.93770 0.00000 0.00000 0.00001 0.00001 1.93771 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000032 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-1.923459D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.8735 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8735 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5979 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8735 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5979 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5979 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.877 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.877 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0219 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.877 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0219 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0219 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -60.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) 60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 180.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) 60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 180.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -60.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 180.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -60.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.013870 -0.585358 -1.241466 2 1 0 0.000000 1.170716 -1.241466 3 1 0 1.013870 -0.585358 -1.241466 4 1 0 -0.823315 0.475341 1.096466 5 1 0 0.000000 -0.950682 1.096466 6 1 0 0.823315 0.475341 1.096466 7 5 0 0.000000 0.000000 -0.936564 8 7 0 0.000000 0.000000 0.731117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027740 0.000000 3 H 2.027740 2.027740 0.000000 4 H 2.574358 2.574358 3.156938 0.000000 5 H 2.574358 3.156938 2.574358 1.646630 0.000000 6 H 3.156938 2.574358 2.574358 1.646630 1.646630 7 B 1.209769 1.209769 1.209769 2.244328 2.244328 8 N 2.293831 2.293831 2.293831 1.018468 1.018468 6 7 8 6 H 0.000000 7 B 2.244328 0.000000 8 N 1.018468 1.667681 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.013870 0.585358 -1.241466 2 1 0 1.013870 0.585358 -1.241466 3 1 0 0.000000 -1.170716 -1.241466 4 1 0 0.000000 0.950682 1.096466 5 1 0 -0.823315 -0.475341 1.096466 6 1 0 0.823315 -0.475341 1.096466 7 5 0 0.000000 0.000000 -0.936564 8 7 0 0.000000 0.000000 0.731117 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935419 17.5074020 17.5074020 1|1| IMPERIAL COLLEGE-CHWS-285|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|YY3412|12 -Feb-2015|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine scf=conver=9||NH3BH3 Optimisation+frequency||0,1|H,-1.013 8699513,-0.5853580878,-1.24146594|H,0.0000000013,1.1707161778,-1.24146 594|H,1.01386995,-0.58535809,-1.24146594|H,-0.8233147602,0.4753409996, 1.09646606|H,-0.000000001,-0.9506819975,1.09646606|H,0.8233147612,0.47 53409979,1.09646606|B,0.,0.,-0.93656394|N,0.,0.,0.73111706||Version=EM 64W-G09RevD.01|State=1-A1|HF=-83.2246891|RMSD=3.327e-010|RMSF=1.472e-0 06|Dipole=0.,0.,2.1892907|Quadrupole=0.1326635,0.1326635,-0.265327,0., 0.,0.|PG=C03V [C3(B1N1),3SGV(H2)]||@ SIGN SEEN IN A RESTAURANT- WE RESERVE THE RIGHT TO SERVE REFUSE TO ANYONE. Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 12 17:57:42 2015. 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=2,6=9,98=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: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\NH3BH3\YY_NH3BH3_opt+freq.chk" ----------------------------- NH3BH3 Optimisation+frequency ----------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.0138699513,-0.5853580878,-1.24146594 H,0,0.0000000013,1.1707161778,-1.24146594 H,0,1.01386995,-0.58535809,-1.24146594 H,0,-0.8233147602,0.4753409996,1.09646606 H,0,-0.000000001,-0.9506819975,1.09646606 H,0,0.8233147612,0.4753409979,1.09646606 B,0,0.,0.,-0.93656394 N,0,0.,0.,0.73111706 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.2098 calculate D2E/DX2 analytically ! ! R3 R(3,7) 1.2098 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.0185 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.0185 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.0185 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(1,7,2) 113.8735 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 113.8735 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 104.5979 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 113.8735 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 104.5979 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 104.5979 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 107.877 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 107.877 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 111.0219 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 107.877 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 111.0219 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 111.0219 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) -60.0 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) 60.0 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 180.0 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) 60.0 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 180.0 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) -60.0 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) -60.0 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) 60.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.013870 -0.585358 -1.241466 2 1 0 0.000000 1.170716 -1.241466 3 1 0 1.013870 -0.585358 -1.241466 4 1 0 -0.823315 0.475341 1.096466 5 1 0 0.000000 -0.950682 1.096466 6 1 0 0.823315 0.475341 1.096466 7 5 0 0.000000 0.000000 -0.936564 8 7 0 0.000000 0.000000 0.731117 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027740 0.000000 3 H 2.027740 2.027740 0.000000 4 H 2.574358 2.574358 3.156938 0.000000 5 H 2.574358 3.156938 2.574358 1.646630 0.000000 6 H 3.156938 2.574358 2.574358 1.646630 1.646630 7 B 1.209769 1.209769 1.209769 2.244328 2.244328 8 N 2.293831 2.293831 2.293831 1.018468 1.018468 6 7 8 6 H 0.000000 7 B 2.244328 0.000000 8 N 1.018468 1.667681 0.000000 Stoichiometry BH6N Framework group C3V[C3(BN),3SGV(H2)] Deg. of freedom 5 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.013870 0.585358 -1.241466 2 1 0 1.013870 0.585358 -1.241466 3 1 0 0.000000 -1.170716 -1.241466 4 1 0 0.000000 0.950682 1.096466 5 1 0 -0.823315 -0.475341 1.096466 6 1 0 0.823315 -0.475341 1.096466 7 5 0 0.000000 0.000000 -0.936564 8 7 0 0.000000 0.000000 0.731117 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935419 17.5074020 17.5074020 Standard basis: 6-31G(d,p) (6D, 7F) There are 40 symmetry adapted cartesian basis functions of A' symmetry. There are 20 symmetry adapted cartesian basis functions of A" symmetry. There are 40 symmetry adapted basis functions of A' symmetry. There are 20 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 40.4430852613 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= 1.10D-02 NBF= 40 20 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 40 20 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\yy3412\Desktop\3rdyearlab\NH3BH3\YY_NH3BH3_opt+freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2594021. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246891251 A.U. after 1 cycles NFock= 1 Conv=0.50D-10 -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 symmetry-blocked form, NReq=2563751. 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= 2.34D-01 1.56D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.49D-03 1.59D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 6.33D-06 6.94D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 1.05D-08 3.72D-05. 6 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 7.25D-12 7.37D-07. 3 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 4.34D-15 2.01D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 84 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 (A1) (A1) (A1) (E) (E) (A1) (A1) (E) (E) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A2) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50383 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10584 0.10584 0.18578 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88744 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44166 1.54918 1.54918 Alpha virt. eigenvalues -- 1.66105 1.76104 1.76104 2.00518 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27051 2.27051 2.29458 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44822 2.69204 2.69204 Alpha virt. eigenvalues -- 2.72448 2.90680 2.90680 3.04080 3.16380 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63700 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766689 -0.020034 -0.020034 -0.001442 -0.001442 0.003406 2 H -0.020034 0.766689 -0.020034 -0.001442 0.003406 -0.001442 3 H -0.020034 -0.020034 0.766689 0.003406 -0.001442 -0.001442 4 H -0.001442 -0.001442 0.003406 0.418936 -0.021356 -0.021356 5 H -0.001442 0.003406 -0.001442 -0.021356 0.418936 -0.021356 6 H 0.003406 -0.001442 -0.001442 -0.021356 -0.021356 0.418936 7 B 0.417381 0.417381 0.417381 -0.017555 -0.017555 -0.017555 8 N -0.027572 -0.027572 -0.027572 0.338534 0.338534 0.338534 7 8 1 H 0.417381 -0.027572 2 H 0.417381 -0.027572 3 H 0.417381 -0.027572 4 H -0.017555 0.338534 5 H -0.017555 0.338534 6 H -0.017555 0.338534 7 B 3.582094 0.182985 8 N 0.182985 6.475547 Mulliken charges: 1 1 H -0.116951 2 H -0.116951 3 H -0.116951 4 H 0.302276 5 H 0.302276 6 H 0.302276 7 B 0.035443 8 N -0.591418 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315410 8 N 0.315410 APT charges: 1 1 H -0.235331 2 H -0.235331 3 H -0.235329 4 H 0.180661 5 H 0.180661 6 H 0.180661 7 B 0.527359 8 N -0.363352 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178632 8 N 0.178631 Electronic spatial extent (au): = 117.9144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5646 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5735 YY= -15.5735 ZZ= -16.1088 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3569 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.5916 ZZZ= 18.3847 XYY= 0.0000 XXY= -1.5916 XXZ= 8.1061 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1061 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2846 YYYY= -34.2846 ZZZZ= -106.6740 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.7837 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5136 YYZZ= -23.5136 XXYZ= -0.7837 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.044308526127D+01 E-N=-2.729739105829D+02 KE= 8.236811977691D+01 Symmetry A' KE= 7.822528967589D+01 Symmetry A" KE= 4.142830101020D+00 Exact polarizability: 24.102 0.000 24.101 0.000 0.000 22.943 Approx polarizability: 31.233 0.000 31.233 0.000 0.000 26.331 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 --- -1.3155 -0.9092 -0.1280 0.0478 0.2695 1.8922 Low frequencies --- 263.3575 633.0337 638.4913 Diagonal vibrational polarizability: 2.5455537 2.5455442 5.0234636 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 A1 E Frequencies -- 263.3575 633.0337 638.4913 Red. masses -- 1.0078 5.0022 1.0452 Frc consts -- 0.0412 1.1810 0.2510 IR Inten -- 0.0000 14.0085 3.5463 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.32 0.00 0.03 -0.02 0.29 -0.11 0.01 0.44 2 1 -0.18 0.32 0.00 -0.03 -0.02 0.29 -0.12 0.05 -0.34 3 1 0.36 0.00 0.00 0.00 0.03 0.29 -0.15 0.02 -0.10 4 1 0.45 0.00 0.00 0.00 0.00 -0.36 -0.21 0.04 -0.13 5 1 -0.22 0.39 0.00 0.00 0.00 -0.36 -0.18 0.06 -0.43 6 1 -0.22 -0.39 0.00 0.00 0.00 -0.36 -0.18 0.03 0.56 7 5 0.00 0.00 0.00 0.00 0.00 0.48 0.03 -0.01 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.36 0.05 -0.01 0.00 4 5 6 E E E Frequencies -- 638.4929 1069.1964 1069.1976 Red. masses -- 1.0452 1.3347 1.3347 Frc consts -- 0.2510 0.8990 0.8990 IR Inten -- 3.5472 40.5113 40.5098 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 -0.14 -0.13 -0.06 -0.02 0.60 -0.07 -0.15 -0.18 2 1 -0.01 -0.13 -0.31 -0.08 0.09 -0.46 0.04 -0.12 -0.43 3 1 -0.03 -0.11 0.45 -0.16 0.01 -0.15 -0.04 -0.04 0.61 4 1 -0.05 -0.17 0.57 0.12 -0.02 0.10 0.03 0.07 -0.43 5 1 -0.03 -0.19 -0.40 0.09 -0.05 0.32 -0.01 0.10 0.31 6 1 -0.06 -0.20 -0.17 0.08 0.00 -0.43 0.04 0.12 0.13 7 5 0.01 0.03 0.00 0.13 -0.03 0.00 0.03 0.13 0.00 8 7 0.01 0.05 0.00 -0.10 0.02 0.00 -0.02 -0.10 0.00 7 8 9 A1 E E Frequencies -- 1196.2105 1203.5688 1203.5696 Red. masses -- 1.1451 1.0607 1.0607 Frc consts -- 0.9654 0.9053 0.9053 IR Inten -- 108.9420 3.4659 3.4662 Atom AN X Y Z X Y Z X Y Z 1 1 -0.15 0.09 0.55 0.00 0.25 0.27 0.39 0.60 -0.08 2 1 0.15 0.09 0.55 0.17 -0.50 -0.20 -0.35 0.43 -0.19 3 1 0.00 -0.17 0.55 0.73 0.03 -0.07 0.17 -0.13 0.27 4 1 0.00 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 -0.02 5 1 0.00 0.00 -0.02 -0.01 0.01 0.02 0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.01 7 5 0.00 0.00 -0.11 -0.07 0.02 0.00 -0.02 -0.07 0.00 8 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 10 11 12 A1 E E Frequencies -- 1328.7729 1676.0214 1676.0214 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6530 27.5659 27.5655 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 0.00 2 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 3 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 -0.01 4 1 0.00 -0.21 0.53 0.74 0.02 -0.03 0.09 -0.15 0.28 5 1 0.18 0.11 0.53 0.12 -0.45 -0.23 -0.38 0.48 -0.17 6 1 -0.18 0.11 0.53 0.03 0.33 0.26 0.39 0.56 -0.11 7 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 8 7 0.00 0.00 -0.11 -0.06 0.01 0.00 -0.01 -0.06 0.00 13 14 15 A1 E E Frequencies -- 2471.9968 2532.0870 2532.0890 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2218 4.2218 IR Inten -- 67.2053 231.2528 231.2446 Atom AN X Y Z X Y Z X Y Z 1 1 0.48 -0.28 0.15 0.64 -0.38 0.20 -0.21 0.11 -0.07 2 1 -0.48 -0.28 0.15 0.50 0.30 -0.16 0.46 0.25 -0.14 3 1 0.00 0.56 0.15 -0.01 -0.17 -0.05 0.00 0.76 0.21 4 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 5 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 6 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 7 5 0.00 0.00 -0.04 -0.10 0.02 0.00 -0.02 -0.10 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A1 E E Frequencies -- 3464.1296 3581.1852 3581.1852 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2612 8.2521 8.2521 IR Inten -- 2.5116 27.9607 27.9612 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 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 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.00 0.55 0.18 0.00 0.76 0.28 -0.02 0.01 0.01 5 1 -0.47 -0.27 0.18 0.33 0.17 -0.14 0.57 0.34 -0.25 6 1 0.47 -0.27 0.18 -0.35 0.18 -0.15 0.56 -0.33 0.24 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.04 0.00 -0.08 0.00 -0.08 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55646 103.08447 103.08447 X 0.00000 0.90242 -0.43086 Y 0.00000 0.43086 0.90242 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52713 0.84022 0.84022 Rotational constants (GHZ): 73.49354 17.50740 17.50740 Zero-point vibrational energy 183977.3 (Joules/Mol) 43.97164 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.91 910.79 918.65 918.65 1538.33 (Kelvin) 1538.34 1721.08 1731.66 1731.67 1911.81 2411.42 2411.42 3556.65 3643.10 3643.11 4984.10 5152.52 5152.52 Zero-point correction= 0.070073 (Hartree/Particle) Thermal correction to Energy= 0.073918 Thermal correction to Enthalpy= 0.074862 Thermal correction to Gibbs Free Energy= 0.047610 Sum of electronic and zero-point Energies= -83.154616 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149827 Sum of electronic and thermal Free Energies= -83.177079 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.384 12.014 57.357 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.012 Vibrational 44.607 6.052 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.126216D-21 -21.898887 -50.424051 Total V=0 0.215034D+11 10.332507 23.791477 Vib (Bot) 0.962428D-32 -32.016632 -73.721019 Vib (Bot) 1 0.736297D+00 -0.132947 -0.306122 Vib (V=0) 0.163969D+01 0.214763 0.494509 Vib (V=0) 1 0.139002D+01 0.143021 0.329317 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192753D+04 3.285001 7.563995 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000000624 -0.000000360 -0.000000315 2 1 0.000000000 0.000000720 -0.000000315 3 1 0.000000624 -0.000000360 -0.000000315 4 1 -0.000000203 0.000000117 0.000002646 5 1 0.000000000 -0.000000235 0.000002646 6 1 0.000000203 0.000000117 0.000002646 7 5 0.000000000 0.000000000 -0.000005002 8 7 0.000000000 0.000000000 -0.000001991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005002 RMS 0.000001472 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000005948 RMS 0.000001596 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 --- 0.00172 0.03562 0.03562 0.04220 0.04220 Eigenvalues --- 0.08085 0.09030 0.09030 0.10270 0.15521 Eigenvalues --- 0.15521 0.19064 0.22181 0.22181 0.23118 Eigenvalues --- 0.44957 0.44957 0.45022 Angle between quadratic step and forces= 18.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001864 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.85D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R2 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R3 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R4 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R5 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92462 0.00000 0.00000 0.00000 0.00000 1.92463 R7 3.15146 0.00001 0.00000 0.00005 0.00005 3.15151 A1 1.98747 0.00000 0.00000 0.00001 0.00001 1.98747 A2 1.98747 0.00000 0.00000 0.00001 0.00001 1.98747 A3 1.82558 0.00000 0.00000 -0.00001 -0.00001 1.82557 A4 1.98747 0.00000 0.00000 0.00001 0.00001 1.98747 A5 1.82558 0.00000 0.00000 -0.00001 -0.00001 1.82557 A6 1.82558 0.00000 0.00000 -0.00001 -0.00001 1.82557 A7 1.88281 0.00000 0.00000 -0.00002 -0.00002 1.88279 A8 1.88281 0.00000 0.00000 -0.00002 -0.00002 1.88279 A9 1.93770 0.00000 0.00000 0.00002 0.00002 1.93772 A10 1.88281 0.00000 0.00000 -0.00002 -0.00002 1.88279 A11 1.93770 0.00000 0.00000 0.00002 0.00002 1.93772 A12 1.93770 0.00000 0.00000 0.00002 0.00002 1.93772 D1 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D2 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D9 1.04720 0.00000 0.00000 0.00000 0.00000 1.04720 Item Value Threshold Converged? Maximum Force 0.000006 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000043 0.001800 YES RMS Displacement 0.000019 0.001200 YES Predicted change in Energy=-2.818607D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.2098 -DE/DX = 0.0 ! ! R2 R(2,7) 1.2098 -DE/DX = 0.0 ! ! R3 R(3,7) 1.2098 -DE/DX = 0.0 ! ! R4 R(4,8) 1.0185 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0185 -DE/DX = 0.0 ! ! R6 R(6,8) 1.0185 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 113.8735 -DE/DX = 0.0 ! ! A2 A(1,7,3) 113.8735 -DE/DX = 0.0 ! ! A3 A(1,7,8) 104.5979 -DE/DX = 0.0 ! ! A4 A(2,7,3) 113.8735 -DE/DX = 0.0 ! ! A5 A(2,7,8) 104.5979 -DE/DX = 0.0 ! ! A6 A(3,7,8) 104.5979 -DE/DX = 0.0 ! ! A7 A(4,8,5) 107.877 -DE/DX = 0.0 ! ! A8 A(4,8,6) 107.877 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0219 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.877 -DE/DX = 0.0 ! ! A11 A(5,8,7) 111.0219 -DE/DX = 0.0 ! ! A12 A(6,8,7) 111.0219 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -60.0 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) 60.0 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 180.0 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) 60.0 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 180.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -60.0 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 180.0 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -60.0 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) 60.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-285|Freq|RB3LYP|6-31G(d,p)|B1H6N1|YY3412|12 -Feb-2015|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||NH3BH3 Optimisation+frequency||0,1|H,-1.0138699513,-0.5 853580878,-1.24146594|H,0.0000000013,1.1707161778,-1.24146594|H,1.0138 6995,-0.58535809,-1.24146594|H,-0.8233147602,0.4753409996,1.09646606|H ,-0.000000001,-0.9506819975,1.09646606|H,0.8233147612,0.4753409979,1.0 9646606|B,0.,0.,-0.93656394|N,0.,0.,0.73111706||Version=EM64W-G09RevD. 01|State=1-A1|HF=-83.2246891|RMSD=4.960e-011|RMSF=1.472e-006|ZeroPoint =0.0700733|Thermal=0.0739176|Dipole=0.,0.,2.1892907|DipoleDeriv=-0.329 9541,-0.1301718,-0.0762365,-0.130169,-0.179654,-0.0440136,0.0120292,0. 0069476,-0.196385,-0.1044981,-0.0000019,-0.0000013,-0.0000047,-0.40510 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Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 12 17:57:58 2015.