Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3168. 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 11-Oct-2013 ****************************************** %NoSave %chk=H:\3rdyearlab\0910\Ammonia Borane\NH3BH3Opt.chk %rwf=NH3BH3Opt.rwf Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine scf=conve r=9 ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,6=9,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,6=9,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. -0.93715 H 1.16434 0.12176 -1.24166 H -0.47673 -1.06923 -1.24166 N 0. 0. 0.73148 H 0.55887 -0.76904 1.09679 H 0.38658 0.86852 1.09679 H -0.94545 -0.09948 1.09679 H -0.68762 0.94747 -1.24166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2096 estimate D2E/DX2 ! ! R2 R(1,3) 1.2096 estimate D2E/DX2 ! ! R3 R(1,4) 1.6686 estimate D2E/DX2 ! ! R4 R(1,8) 1.2096 estimate D2E/DX2 ! ! R5 R(4,5) 1.0184 estimate D2E/DX2 ! ! R6 R(4,6) 1.0184 estimate D2E/DX2 ! ! R7 R(4,7) 1.0184 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.888 estimate D2E/DX2 ! ! A2 A(2,1,4) 104.5798 estimate D2E/DX2 ! ! A3 A(2,1,8) 113.888 estimate D2E/DX2 ! ! A4 A(3,1,4) 104.5798 estimate D2E/DX2 ! ! A5 A(3,1,8) 113.8879 estimate D2E/DX2 ! ! A6 A(4,1,8) 104.5798 estimate D2E/DX2 ! ! A7 A(1,4,5) 111.0198 estimate D2E/DX2 ! ! A8 A(1,4,6) 111.0198 estimate D2E/DX2 ! ! A9 A(1,4,7) 111.0197 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.8792 estimate D2E/DX2 ! ! A11 A(5,4,7) 107.8793 estimate D2E/DX2 ! ! A12 A(6,4,7) 107.8793 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -59.9634 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0365 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -179.9635 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 60.0366 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -179.9635 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -59.9635 estimate D2E/DX2 ! ! D7 D(8,1,4,5) -179.9635 estimate D2E/DX2 ! ! D8 D(8,1,4,6) -59.9635 estimate D2E/DX2 ! ! D9 D(8,1,4,7) 60.0365 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.937154 2 1 0 1.164344 0.121756 -1.241656 3 1 0 -0.476728 -1.069229 -1.241656 4 7 0 0.000000 0.000000 0.731483 5 1 0 0.558871 -0.769042 1.096785 6 1 0 0.386575 0.868517 1.096785 7 1 0 -0.945446 -0.099475 1.096785 8 1 0 -0.687616 0.947473 -1.241656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209646 0.000000 3 H 1.209645 2.027699 0.000000 4 N 1.668637 2.294297 2.294297 0.000000 5 H 2.245144 2.574573 2.575050 1.018434 0.000000 6 H 2.245144 2.575050 3.157286 1.018434 1.646598 7 H 2.245144 3.157287 2.574573 1.018435 1.646599 8 H 1.209646 2.027699 2.027698 2.294297 3.157287 6 7 8 6 H 0.000000 7 H 1.646599 0.000000 8 H 2.574573 2.575050 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 -0.937154 2 1 0 -0.121756 1.164344 -1.241656 3 1 0 1.069229 -0.476728 -1.241656 4 7 0 0.000000 0.000000 0.731483 5 1 0 0.769042 0.558871 1.096785 6 1 0 -0.868517 0.386574 1.096785 7 1 0 0.099475 -0.945445 1.096785 8 1 0 -0.947473 -0.687616 -1.241656 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4964103 17.4934383 17.4934383 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 40.4352419809 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 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) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246889086 A.U. after 12 cycles NFock= 12 Conv=0.36D-09 -V/T= 2.0104 ********************************************************************** 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 -- -14.41332 -6.67458 -0.94736 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50369 -0.34679 -0.26706 -0.26706 Alpha virt. eigenvalues -- 0.02818 0.10591 0.10591 0.18554 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24962 0.45492 0.45492 0.47855 Alpha virt. eigenvalues -- 0.65290 0.65290 0.66866 0.78875 0.80147 Alpha virt. eigenvalues -- 0.80147 0.88747 0.95672 0.95672 0.99962 Alpha virt. eigenvalues -- 1.18501 1.18501 1.44145 1.54893 1.54893 Alpha virt. eigenvalues -- 1.66063 1.76101 1.76101 2.00524 2.08654 Alpha virt. eigenvalues -- 2.18121 2.18121 2.27054 2.27054 2.29432 Alpha virt. eigenvalues -- 2.44339 2.44339 2.44798 2.69205 2.69205 Alpha virt. eigenvalues -- 2.72450 2.90687 2.90687 3.04098 3.16399 Alpha virt. eigenvalues -- 3.21934 3.21934 3.40197 3.40197 3.63684 Alpha virt. eigenvalues -- 4.11347 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.581949 0.417398 0.417398 0.182693 -0.017512 -0.017512 2 H 0.417398 0.766612 -0.020048 -0.027544 -0.001438 -0.001432 3 H 0.417398 -0.020048 0.766612 -0.027544 -0.001432 0.003397 4 N 0.182693 -0.027544 -0.027544 6.476119 0.338530 0.338530 5 H -0.017512 -0.001438 -0.001432 0.338530 0.418913 -0.021355 6 H -0.017512 -0.001432 0.003397 0.338530 -0.021355 0.418913 7 H -0.017512 0.003397 -0.001438 0.338530 -0.021355 -0.021355 8 H 0.417398 -0.020048 -0.020048 -0.027544 0.003397 -0.001438 7 8 1 B -0.017512 0.417398 2 H 0.003397 -0.020048 3 H -0.001438 -0.020048 4 N 0.338530 -0.027544 5 H -0.021355 0.003397 6 H -0.021355 -0.001438 7 H 0.418913 -0.001432 8 H -0.001432 0.766612 Mulliken charges: 1 1 B 0.035702 2 H -0.116896 3 H -0.116896 4 N -0.591773 5 H 0.302253 6 H 0.302253 7 H 0.302253 8 H -0.116896 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.314985 4 N 0.314985 Electronic spatial extent (au): = 117.9565 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5625 Tot= 5.5625 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5728 YY= -15.5728 ZZ= -16.1064 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1779 YY= 0.1779 ZZ= -0.3557 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4912 YYY= -1.5131 ZZZ= 18.3847 XYY= 0.4912 XXY= 1.5131 XXZ= 8.1060 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1060 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2799 YYYY= -34.2799 ZZZZ= -106.7333 XXXY= 0.0000 XXXZ= -0.2434 YYYX= 0.0000 YYYZ= -0.7455 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4266 XXZZ= -23.5225 YYZZ= -23.5225 XXYZ= 0.7455 YYXZ= 0.2434 ZZXY= 0.0000 N-N= 4.043524198092D+01 E-N=-2.729586824601D+02 KE= 8.236792867289D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000003 -0.000000002 0.000221494 2 1 0.000039059 0.000005464 -0.000016109 3 1 -0.000014796 -0.000036563 -0.000016112 4 7 0.000000002 0.000000001 -0.000182067 5 1 0.000010771 -0.000017858 0.000002972 6 1 0.000010076 0.000018255 0.000002969 7 1 -0.000020846 -0.000000398 0.000002965 8 1 -0.000024269 0.000031101 -0.000016113 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221494 RMS 0.000060891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000173160 RMS 0.000036360 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 0.06605 0.06605 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19599 0.23974 0.23974 0.23974 Eigenvalues --- 0.44589 0.44589 0.44589 RFO step: Lambda=-1.85023929D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030188 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.71D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28590 0.00004 0.00000 0.00018 0.00018 2.28608 R2 2.28590 0.00004 0.00000 0.00018 0.00018 2.28608 R3 3.15327 -0.00017 0.00000 -0.00088 -0.00088 3.15238 R4 2.28590 0.00004 0.00000 0.00018 0.00018 2.28608 R5 1.92456 0.00002 0.00000 0.00005 0.00005 1.92461 R6 1.92456 0.00002 0.00000 0.00005 0.00005 1.92461 R7 1.92456 0.00002 0.00000 0.00005 0.00005 1.92461 A1 1.98772 -0.00001 0.00000 -0.00004 -0.00004 1.98768 A2 1.82526 0.00001 0.00000 0.00005 0.00005 1.82531 A3 1.98772 -0.00001 0.00000 -0.00004 -0.00004 1.98768 A4 1.82526 0.00001 0.00000 0.00005 0.00005 1.82531 A5 1.98772 -0.00001 0.00000 -0.00004 -0.00004 1.98768 A6 1.82526 0.00001 0.00000 0.00005 0.00005 1.82531 A7 1.93766 0.00000 0.00000 -0.00003 -0.00003 1.93763 A8 1.93766 0.00000 0.00000 -0.00003 -0.00003 1.93763 A9 1.93766 0.00000 0.00000 -0.00003 -0.00003 1.93763 A10 1.88285 0.00000 0.00000 0.00003 0.00003 1.88288 A11 1.88285 0.00000 0.00000 0.00003 0.00003 1.88288 A12 1.88285 0.00000 0.00000 0.00003 0.00003 1.88288 D1 -1.04656 0.00000 0.00000 -0.00045 -0.00045 -1.04701 D2 1.04784 0.00000 0.00000 -0.00045 -0.00045 1.04738 D3 -3.14095 0.00000 0.00000 -0.00045 -0.00045 -3.14141 D4 1.04784 0.00000 0.00000 -0.00045 -0.00045 1.04738 D5 -3.14095 0.00000 0.00000 -0.00045 -0.00045 -3.14141 D6 -1.04656 0.00000 0.00000 -0.00045 -0.00045 -1.04701 D7 -3.14095 0.00000 0.00000 -0.00045 -0.00045 -3.14141 D8 -1.04656 0.00000 0.00000 -0.00045 -0.00045 -1.04701 D9 1.04784 0.00000 0.00000 -0.00045 -0.00045 1.04738 Item Value Threshold Converged? Maximum Force 0.000173 0.000015 NO RMS Force 0.000036 0.000010 NO Maximum Displacement 0.000511 0.000060 NO RMS Displacement 0.000302 0.000040 NO Predicted change in Energy=-9.251196D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.936884 2 1 0 1.164397 0.121974 -1.241467 3 1 0 -0.476565 -1.069384 -1.241467 4 7 0 0.000000 0.000000 0.731286 5 1 0 0.558679 -0.769221 1.096571 6 1 0 0.386826 0.868441 1.096571 7 1 0 -0.945505 -0.099220 1.096571 8 1 0 -0.687831 0.947410 -1.241467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209739 0.000000 3 H 1.209739 2.027829 0.000000 4 N 1.668169 2.294003 2.294003 0.000000 5 H 2.244719 2.574402 2.574539 1.018458 0.000000 6 H 2.244719 2.574539 3.157061 1.018458 1.646655 7 H 2.244719 3.157061 2.574402 1.018458 1.646655 8 H 1.209739 2.027829 2.027829 2.294003 3.157061 6 7 8 6 H 0.000000 7 H 1.646655 0.000000 8 H 2.574402 2.574539 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 -0.936878 2 1 0 -0.121974 1.164397 -1.241461 3 1 0 1.069384 -0.476565 -1.241461 4 7 0 0.000000 0.000000 0.731292 5 1 0 0.769221 0.558679 1.096577 6 1 0 -0.868441 0.386826 1.096577 7 1 0 0.099220 -0.945505 1.096577 8 1 0 -0.947410 -0.687831 -1.241461 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4887380 17.5007624 17.5007624 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 40.4389931882 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:\3rdyearlab\0910\Ammonia Borane\NH3BH3Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890388 A.U. after 7 cycles NFock= 7 Conv=0.49D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000003 -0.000000002 0.000121963 2 1 0.000003541 0.000000690 -0.000016077 3 1 -0.000001172 -0.000003418 -0.000016080 4 7 0.000000002 0.000000001 -0.000089570 5 1 0.000000000 -0.000000827 0.000005285 6 1 0.000000712 0.000000411 0.000005282 7 1 -0.000000711 0.000000414 0.000005278 8 1 -0.000002376 0.000002730 -0.000016081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121963 RMS 0.000031490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073725 RMS 0.000016685 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.30D-07 DEPred=-9.25D-08 R= 1.41D+00 Trust test= 1.41D+00 RLast= 1.66D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00228 0.05429 0.05429 0.06605 0.06605 Eigenvalues --- 0.09356 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16034 0.19149 0.23974 0.23974 0.25015 Eigenvalues --- 0.44589 0.44589 0.44848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.53441201D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.67873 -0.67873 Iteration 1 RMS(Cart)= 0.00018032 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 8.71D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28608 0.00001 0.00012 -0.00003 0.00009 2.28616 R2 2.28608 0.00001 0.00012 -0.00003 0.00009 2.28616 R3 3.15238 -0.00007 -0.00060 -0.00019 -0.00079 3.15159 R4 2.28608 0.00001 0.00012 -0.00003 0.00009 2.28616 R5 1.92461 0.00000 0.00003 -0.00001 0.00002 1.92463 R6 1.92461 0.00000 0.00003 -0.00001 0.00002 1.92463 R7 1.92461 0.00000 0.00003 -0.00001 0.00002 1.92463 A1 1.98768 -0.00002 -0.00003 -0.00015 -0.00018 1.98750 A2 1.82531 0.00002 0.00003 0.00019 0.00022 1.82553 A3 1.98768 -0.00002 -0.00003 -0.00015 -0.00018 1.98750 A4 1.82531 0.00002 0.00003 0.00019 0.00022 1.82553 A5 1.98768 -0.00002 -0.00003 -0.00015 -0.00018 1.98750 A6 1.82531 0.00002 0.00003 0.00019 0.00022 1.82553 A7 1.93763 0.00000 -0.00002 0.00006 0.00004 1.93767 A8 1.93763 0.00000 -0.00002 0.00006 0.00004 1.93767 A9 1.93763 0.00000 -0.00002 0.00006 0.00004 1.93767 A10 1.88288 0.00000 0.00002 -0.00006 -0.00004 1.88283 A11 1.88288 0.00000 0.00002 -0.00006 -0.00004 1.88283 A12 1.88288 0.00000 0.00002 -0.00006 -0.00004 1.88283 D1 -1.04701 0.00000 -0.00031 0.00003 -0.00028 -1.04729 D2 1.04738 0.00000 -0.00031 0.00003 -0.00028 1.04710 D3 -3.14141 0.00000 -0.00031 0.00003 -0.00028 3.14150 D4 1.04738 0.00000 -0.00031 0.00003 -0.00028 1.04710 D5 -3.14141 0.00000 -0.00031 0.00003 -0.00028 3.14150 D6 -1.04701 0.00000 -0.00031 0.00003 -0.00028 -1.04729 D7 -3.14141 0.00000 -0.00031 0.00003 -0.00028 3.14150 D8 -1.04701 0.00000 -0.00031 0.00003 -0.00028 -1.04729 D9 1.04738 0.00000 -0.00031 0.00003 -0.00028 1.04710 Item Value Threshold Converged? Maximum Force 0.000074 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.000561 0.000060 NO RMS Displacement 0.000180 0.000040 NO Predicted change in Energy=-4.241594D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.936587 2 1 0 1.164359 0.122101 -1.241443 3 1 0 -0.476437 -1.069415 -1.241443 4 7 0 0.000000 0.000000 0.731163 5 1 0 0.558546 -0.769311 1.096489 6 1 0 0.386970 0.868371 1.096489 7 1 0 -0.945516 -0.099060 1.096489 8 1 0 -0.687922 0.947314 -1.241443 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209784 0.000000 3 H 1.209784 2.027787 0.000000 4 N 1.667749 2.293864 2.293864 0.000000 5 H 2.244373 2.574403 2.574331 1.018468 0.000000 6 H 2.244373 2.574331 3.156962 1.018468 1.646645 7 H 2.244373 3.156962 2.574403 1.018468 1.646645 8 H 1.209784 2.027787 2.027787 2.293864 3.156962 6 7 8 6 H 0.000000 7 H 1.646645 0.000000 8 H 2.574403 2.574331 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 -0.936606 2 1 0 -0.122101 1.164359 -1.241462 3 1 0 1.069415 -0.476437 -1.241462 4 7 0 0.000000 0.000000 0.731143 5 1 0 0.769311 0.558546 1.096470 6 1 0 -0.868371 0.386970 1.096470 7 1 0 0.099060 -0.945516 1.096470 8 1 0 -0.947314 -0.687922 -1.241462 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4909451 17.5064795 17.5064795 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 40.4423706536 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:\3rdyearlab\0910\Ammonia Borane\NH3BH3Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890846 A.U. after 7 cycles NFock= 7 Conv=0.33D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000003 -0.000000002 0.000007373 2 1 -0.000007052 -0.000001074 -0.000000954 3 1 0.000002596 0.000006639 -0.000000957 4 7 0.000000002 0.000000001 -0.000016077 5 1 -0.000000941 0.000001832 0.000003861 6 1 -0.000001120 -0.000001733 0.000003858 7 1 0.000002063 -0.000000100 0.000003854 8 1 0.000004449 -0.000005562 -0.000000958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000016077 RMS 0.000004679 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006655 RMS 0.000003399 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.58D-08 DEPred=-4.24D-08 R= 1.08D+00 Trust test= 1.08D+00 RLast= 1.27D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00231 0.05428 0.05428 0.06603 0.06603 Eigenvalues --- 0.08377 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16096 0.19364 0.23974 0.23974 0.25980 Eigenvalues --- 0.44589 0.44589 0.44903 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-7.75512206D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.21933 -0.36231 0.14298 Iteration 1 RMS(Cart)= 0.00004559 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.70D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28616 -0.00001 -0.00001 -0.00002 -0.00003 2.28614 R2 2.28616 -0.00001 -0.00001 -0.00002 -0.00003 2.28614 R3 3.15159 0.00000 -0.00005 -0.00003 -0.00007 3.15151 R4 2.28616 -0.00001 -0.00001 -0.00002 -0.00003 2.28614 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A1 1.98750 0.00000 -0.00003 0.00001 -0.00003 1.98748 A2 1.82553 0.00000 0.00004 -0.00001 0.00003 1.82557 A3 1.98750 0.00000 -0.00003 0.00001 -0.00003 1.98748 A4 1.82553 0.00000 0.00004 -0.00001 0.00003 1.82557 A5 1.98750 0.00000 -0.00003 0.00001 -0.00003 1.98748 A6 1.82553 0.00000 0.00004 -0.00001 0.00003 1.82557 A7 1.93767 0.00000 0.00001 0.00002 0.00003 1.93770 A8 1.93767 0.00000 0.00001 0.00002 0.00003 1.93770 A9 1.93767 0.00000 0.00001 0.00002 0.00003 1.93770 A10 1.88283 0.00000 -0.00001 -0.00002 -0.00003 1.88280 A11 1.88283 0.00000 -0.00001 -0.00002 -0.00003 1.88280 A12 1.88283 0.00000 -0.00001 -0.00002 -0.00003 1.88280 D1 -1.04729 0.00000 0.00000 0.00008 0.00009 -1.04721 D2 1.04710 0.00000 0.00000 0.00008 0.00009 1.04719 D3 3.14150 0.00000 0.00000 0.00008 0.00009 3.14158 D4 1.04710 0.00000 0.00000 0.00008 0.00009 1.04719 D5 3.14150 0.00000 0.00000 0.00008 0.00009 3.14158 D6 -1.04729 0.00000 0.00000 0.00008 0.00009 -1.04721 D7 3.14150 0.00000 0.00000 0.00008 0.00009 3.14158 D8 -1.04729 0.00000 0.00000 0.00008 0.00009 -1.04721 D9 1.04710 0.00000 0.00000 0.00008 0.00009 1.04719 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000095 0.000060 NO RMS Displacement 0.000046 0.000040 NO Predicted change in Energy=-1.029631D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.936564 2 1 0 1.164340 0.122058 -1.241455 3 1 0 -0.476465 -1.069377 -1.241455 4 7 0 0.000000 0.000000 0.731146 5 1 0 0.558581 -0.769273 1.096500 6 1 0 0.386919 0.868382 1.096500 7 1 0 -0.945500 -0.099109 1.096500 8 1 0 -0.687875 0.947319 -1.241455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209771 0.000000 3 H 1.209771 2.027747 0.000000 4 N 1.667710 2.293849 2.293849 0.000000 5 H 2.244358 2.574384 2.574378 1.018468 0.000000 6 H 2.244358 2.574378 3.156957 1.018468 1.646627 7 H 2.244358 3.156957 2.574384 1.018468 1.646627 8 H 1.209771 2.027747 2.027747 2.293849 3.156957 6 7 8 6 H 0.000000 7 H 1.646627 0.000000 8 H 2.574384 2.574378 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 -0.936583 2 1 0 -0.122058 1.164340 -1.241474 3 1 0 1.069377 -0.476465 -1.241474 4 7 0 0.000000 0.000000 0.731127 5 1 0 0.769273 0.558581 1.096482 6 1 0 -0.868382 0.386919 1.096482 7 1 0 0.099109 -0.945500 1.096482 8 1 0 -0.947319 -0.687875 -1.241474 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4932943 17.5069375 17.5069375 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 40.4427761453 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:\3rdyearlab\0910\Ammonia Borane\NH3BH3Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (A) (E) (E) (A) (E) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (E) (A) (E) (A) (E) (E) (E) (A) (A) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (E) (A) (E) (A) (E) (E) (A) (E) (A) (E) (A) (A) (E) (E) (E) (E) Keep R1 ints in memory in canonical form, NReq=2589559. Requested convergence on RMS density matrix=1.00D-09 within 128 cycles. Requested convergence on MAX density matrix=1.00D-07. Requested convergence on energy=1.00D-07. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890859 A.U. after 6 cycles NFock= 6 Conv=0.36D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000003 -0.000000002 -0.000000279 2 1 -0.000000466 -0.000000177 -0.000000027 3 1 0.000000081 0.000000487 -0.000000030 4 7 0.000000002 0.000000001 -0.000004190 5 1 0.000000099 -0.000000033 0.000001523 6 1 -0.000000025 0.000000101 0.000001520 7 1 -0.000000073 -0.000000069 0.000001516 8 1 0.000000379 -0.000000308 -0.000000032 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004190 RMS 0.000001027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001335 RMS 0.000000663 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 1 2 3 4 DE= -1.29D-09 DEPred=-1.03D-09 R= 1.25D+00 Trust test= 1.25D+00 RLast= 2.98D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 Eigenvalues --- 0.00221 0.05428 0.05428 0.06602 0.06602 Eigenvalues --- 0.08336 0.14677 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18898 0.23974 0.23974 0.24179 Eigenvalues --- 0.44589 0.44589 0.45060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-3.26484241D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.23757 -0.26274 0.03336 -0.00819 Iteration 1 RMS(Cart)= 0.00001632 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.71D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28614 0.00000 -0.00001 0.00000 0.00000 2.28613 R2 2.28614 0.00000 -0.00001 0.00000 0.00000 2.28613 R3 3.15151 0.00000 0.00000 0.00000 0.00000 3.15151 R4 2.28614 0.00000 -0.00001 0.00000 0.00000 2.28613 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R7 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 A1 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A2 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A3 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A4 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A5 1.98748 0.00000 0.00000 0.00000 0.00000 1.98747 A6 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A7 1.93770 0.00000 0.00001 0.00000 0.00001 1.93771 A8 1.93770 0.00000 0.00001 0.00000 0.00001 1.93771 A9 1.93770 0.00000 0.00001 0.00000 0.00001 1.93771 A10 1.88280 0.00000 -0.00001 -0.00001 -0.00001 1.88279 A11 1.88280 0.00000 -0.00001 -0.00001 -0.00001 1.88279 A12 1.88280 0.00000 -0.00001 -0.00001 -0.00001 1.88279 D1 -1.04721 0.00000 0.00002 0.00001 0.00003 -1.04717 D2 1.04719 0.00000 0.00002 0.00001 0.00003 1.04722 D3 3.14158 0.00000 0.00002 0.00001 0.00003 -3.14157 D4 1.04719 0.00000 0.00002 0.00001 0.00003 1.04722 D5 3.14158 0.00000 0.00002 0.00001 0.00003 -3.14157 D6 -1.04721 0.00000 0.00002 0.00001 0.00003 -1.04717 D7 3.14158 0.00000 0.00002 0.00001 0.00003 -3.14157 D8 -1.04721 0.00000 0.00002 0.00001 0.00003 -1.04717 D9 1.04719 0.00000 0.00002 0.00001 0.00003 1.04722 Item Value Threshold Converged? Maximum Force 0.000001 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000036 0.000060 YES RMS Displacement 0.000016 0.000040 YES Predicted change in Energy=-5.305546D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2098 -DE/DX = 0.0 ! ! R2 R(1,3) 1.2098 -DE/DX = 0.0 ! ! R3 R(1,4) 1.6677 -DE/DX = 0.0 ! ! R4 R(1,8) 1.2098 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0185 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0185 -DE/DX = 0.0 ! ! R7 R(4,7) 1.0185 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8739 -DE/DX = 0.0 ! ! A2 A(2,1,4) 104.5973 -DE/DX = 0.0 ! ! A3 A(2,1,8) 113.8739 -DE/DX = 0.0 ! ! A4 A(3,1,4) 104.5973 -DE/DX = 0.0 ! ! A5 A(3,1,8) 113.8739 -DE/DX = 0.0 ! ! A6 A(4,1,8) 104.5973 -DE/DX = 0.0 ! ! A7 A(1,4,5) 111.0222 -DE/DX = 0.0 ! ! A8 A(1,4,6) 111.0222 -DE/DX = 0.0 ! ! A9 A(1,4,7) 111.0222 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8767 -DE/DX = 0.0 ! ! A11 A(5,4,7) 107.8767 -DE/DX = 0.0 ! ! A12 A(6,4,7) 107.8767 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -60.0005 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 59.9995 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -180.0005 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 59.9995 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -180.0005 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -60.0005 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) -180.0005 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -60.0005 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) 59.9995 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.936564 2 1 0 1.164340 0.122058 -1.241455 3 1 0 -0.476465 -1.069377 -1.241455 4 7 0 0.000000 0.000000 0.731146 5 1 0 0.558581 -0.769273 1.096500 6 1 0 0.386919 0.868382 1.096500 7 1 0 -0.945500 -0.099109 1.096500 8 1 0 -0.687875 0.947319 -1.241455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209771 0.000000 3 H 1.209771 2.027747 0.000000 4 N 1.667710 2.293849 2.293849 0.000000 5 H 2.244358 2.574384 2.574378 1.018468 0.000000 6 H 2.244358 2.574378 3.156957 1.018468 1.646627 7 H 2.244358 3.156957 2.574384 1.018468 1.646627 8 H 1.209771 2.027747 2.027747 2.293849 3.156957 6 7 8 6 H 0.000000 7 H 1.646627 0.000000 8 H 2.574384 2.574378 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 -0.936583 2 1 0 -0.122058 1.164340 -1.241474 3 1 0 1.069377 -0.476465 -1.241474 4 7 0 0.000000 0.000000 0.731127 5 1 0 0.769273 0.558581 1.096482 6 1 0 -0.868382 0.386919 1.096482 7 1 0 0.099109 -0.945500 1.096482 8 1 0 -0.947319 -0.687875 -1.241474 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4932943 17.5069375 17.5069375 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41340 -6.67453 -0.94746 -0.54791 -0.54791 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18577 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78883 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88744 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00518 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18107 2.27051 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72449 2.90680 2.90680 3.04079 3.16380 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.582089 0.417381 0.417381 0.182976 -0.017554 -0.017554 2 H 0.417381 0.766688 -0.020034 -0.027571 -0.001442 -0.001442 3 H 0.417381 -0.020034 0.766688 -0.027571 -0.001442 0.003405 4 N 0.182976 -0.027571 -0.027571 6.475567 0.338533 0.338533 5 H -0.017554 -0.001442 -0.001442 0.338533 0.418937 -0.021356 6 H -0.017554 -0.001442 0.003405 0.338533 -0.021356 0.418937 7 H -0.017554 0.003405 -0.001442 0.338533 -0.021356 -0.021356 8 H 0.417381 -0.020034 -0.020034 -0.027571 0.003405 -0.001442 7 8 1 B -0.017554 0.417381 2 H 0.003405 -0.020034 3 H -0.001442 -0.020034 4 N 0.338533 -0.027571 5 H -0.021356 0.003405 6 H -0.021356 -0.001442 7 H 0.418937 -0.001442 8 H -0.001442 0.766688 Mulliken charges: 1 1 B 0.035455 2 H -0.116950 3 H -0.116950 4 N -0.591429 5 H 0.302275 6 H 0.302275 7 H 0.302275 8 H -0.116950 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315396 4 N 0.315396 Electronic spatial extent (au): = 117.9160 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= -16.1087 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1784 YY= 0.1784 ZZ= -0.3568 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.4906 YYY= -1.5141 ZZZ= 18.3849 XYY= 0.4906 XXY= 1.5141 XXZ= 8.1062 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2847 YYYY= -34.2847 ZZZZ= -106.6761 XXXY= 0.0000 XXXZ= -0.2415 YYYX= 0.0000 YYYZ= -0.7456 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4282 XXZZ= -23.5139 YYZZ= -23.5139 XXYZ= 0.7456 YYXZ= 0.2415 ZZXY= 0.0000 N-N= 4.044277614526D+01 E-N=-2.729732871255D+02 KE= 8.236809169588D+01 1|1| IMPERIAL COLLEGE-CHWS-261|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|TAM10|11- Oct-2013|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafi ne scf=conver=9||Title Card Required||0,1|B,0.,0.,-0.9365641125|H,1.16 43403372,0.1220577773,-1.2414553535|H,-0.4764650327,-1.0693771994,-1.2 414553535|N,0.,0.,0.7311456755|H,0.558581251,-0.7692728738,1.096500253 4|H,0.3869192257,0.8683819903,1.0965002534|H,-0.9455004767,-0.09910911 65,1.0965002534|H,-0.6878753045,0.9473194221,-1.2414553535||Version=EM 64W-G09RevD.01|State=1-A|HF=-83.2246891|RMSD=3.599e-010|RMSF=1.027e-00 6|Dipole=0.,0.,2.189276|Quadrupole=0.1326326,0.1326326,-0.2652651,0.,0 .,0.|PG=C03 [C3(B1N1),X(H6)]||@ HICKORY, DICKORY, DOCK TWO MICE RAN UP THE CLOCK THE CLOCK STRUCK ONE... THE OTHER ESCAPED WITH MINOR INJURIES. Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 11 12:44:20 2013.