Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5640. 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 15-Nov-2013 ****************************************** %chk=G:\3rdyearlab\#1\NH3BH3\631Gdp\nh3bh3_opt_631gdp_ultrafine.chk 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; ------------------- NH3BH3 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.09684 -0.7998 -0.51383 H 1.09691 0.84487 -0.43571 H 1.09695 -0.04514 0.94952 H -1.24131 0.98549 0.63222 H -1.2414 0.05482 -1.16953 H -1.2414 -1.04026 0.5373 N 0.73136 0. -0.00001 B -0.93723 0.00001 0.00002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 estimate D2E/DX2 ! ! R2 R(2,7) 1.0185 estimate D2E/DX2 ! ! R3 R(3,7) 1.0185 estimate D2E/DX2 ! ! R4 R(4,8) 1.2097 estimate D2E/DX2 ! ! R5 R(5,8) 1.2097 estimate D2E/DX2 ! ! R6 R(6,8) 1.2097 estimate D2E/DX2 ! ! R7 R(7,8) 1.6686 estimate D2E/DX2 ! ! A1 A(1,7,2) 107.8675 estimate D2E/DX2 ! ! A2 A(1,7,3) 107.8625 estimate D2E/DX2 ! ! A3 A(1,7,8) 111.0303 estimate D2E/DX2 ! ! A4 A(2,7,3) 107.8646 estimate D2E/DX2 ! ! A5 A(2,7,8) 111.0345 estimate D2E/DX2 ! ! A6 A(3,7,8) 111.0353 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.901 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.906 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.5593 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.9 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.5624 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.5637 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -179.963 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9654 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0331 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -59.961 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0367 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -179.9649 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0407 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9617 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -59.9632 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 1.096841 -0.799804 -0.513828 2 1 0 1.096914 0.844866 -0.435712 3 1 0 1.096952 -0.045135 0.949519 4 1 0 -1.241305 0.985487 0.632223 5 1 0 -1.241403 0.054815 -1.169531 6 1 0 -1.241404 -1.040258 0.537296 7 7 0 0.731362 0.000001 -0.000008 8 5 0 -0.937226 0.000005 0.000018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646524 0.000000 3 H 1.646484 1.646501 0.000000 4 H 3.157154 2.574398 2.574938 0.000000 5 H 2.574433 2.574956 3.157256 2.027922 0.000000 6 H 2.574892 3.157241 2.574511 2.027968 2.027916 7 N 1.018466 1.018461 1.018477 2.293973 2.294034 8 B 2.245253 2.245301 2.245322 1.209678 1.209699 6 7 8 6 H 0.000000 7 N 2.294044 0.000000 8 B 1.209686 1.668588 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 1 0 1.096841 0.800157 0.513278 2 1 0 1.096914 -0.844566 0.436293 3 1 0 1.096952 0.044482 -0.949550 4 1 0 -1.241305 -0.985921 -0.631545 5 1 0 -1.241403 -0.054011 1.169568 6 1 0 -1.241404 1.039888 -0.538011 7 7 0 0.731362 -0.000001 0.000008 8 5 0 -0.937226 -0.000005 -0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4894871 17.4947564 17.4946331 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 40.4353681586 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2246888803 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) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41332 -6.67460 -0.94735 -0.54781 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34676 -0.26709 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18552 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65288 0.66871 0.78880 0.80146 Alpha virt. eigenvalues -- 0.80147 0.88742 0.95673 0.95675 0.99952 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44150 1.54896 1.54899 Alpha virt. eigenvalues -- 1.66070 1.76080 1.76082 2.00532 2.08650 Alpha virt. eigenvalues -- 2.18125 2.18126 2.27050 2.27053 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44341 2.44762 2.69185 2.69188 Alpha virt. eigenvalues -- 2.72485 2.90676 2.90678 3.04093 3.16381 Alpha virt. eigenvalues -- 3.21926 3.21927 3.40207 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418989 -0.021360 -0.021364 0.003400 -0.001439 -0.001433 2 H -0.021360 0.418980 -0.021364 -0.001438 -0.001434 0.003399 3 H -0.021364 -0.021364 0.418995 -0.001434 0.003399 -0.001439 4 H 0.003400 -0.001438 -0.001434 0.766680 -0.020046 -0.020040 5 H -0.001439 -0.001434 0.003399 -0.020046 0.766682 -0.020048 6 H -0.001433 0.003399 -0.001439 -0.020040 -0.020048 0.766668 7 N 0.338504 0.338508 0.338504 -0.027565 -0.027558 -0.027558 8 B -0.017512 -0.017509 -0.017509 0.417388 0.417387 0.417389 7 8 1 H 0.338504 -0.017512 2 H 0.338508 -0.017509 3 H 0.338504 -0.017509 4 H -0.027565 0.417388 5 H -0.027558 0.417387 6 H -0.027558 0.417389 7 N 6.476222 0.182674 8 B 0.182674 3.581784 Mulliken charges: 1 1 H 0.302216 2 H 0.302218 3 H 0.302212 4 H -0.116944 5 H -0.116943 6 H -0.116937 7 N -0.591730 8 B 0.035909 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.314916 8 B -0.314916 Electronic spatial extent (au): = 117.9518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5623 Y= 0.0001 Z= 0.0000 Tot= 5.5623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1046 YY= -15.5735 ZZ= -15.5738 XY= -0.0001 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3540 YY= 0.1771 ZZ= 0.1768 XY= -0.0001 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3858 YYY= -0.2212 ZZZ= -1.5748 XYY= 8.1055 XXY= -0.0001 XXZ= -0.0003 XZZ= 8.1055 YZZ= 0.2217 YYZ= 1.5751 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7172 YYYY= -34.2844 ZZZZ= -34.2842 XXXY= -0.0003 XXXZ= -0.0003 YYYX= -0.1106 YYYZ= 0.0000 ZZZX= -0.7759 ZZZY= -0.0001 XXYY= -23.5218 XXZZ= -23.5218 YYZZ= -11.4281 XXYZ= -0.0002 YYXZ= 0.7759 ZZXY= 0.1105 N-N= 4.043536815858D+01 E-N=-2.729589053142D+02 KE= 8.236781553572D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000021211 -0.000008826 -0.000010124 2 1 -0.000022850 0.000012645 -0.000012006 3 1 -0.000030663 0.000003911 0.000007693 4 1 -0.000050490 0.000010411 0.000012131 5 1 -0.000041320 0.000002368 -0.000008728 6 1 -0.000043205 -0.000010841 0.000008043 7 7 -0.000064456 -0.000013945 0.000011460 8 5 0.000274196 0.000004277 -0.000008469 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274196 RMS 0.000060851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139181 RMS 0.000038296 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 0.05426 0.05426 0.06608 0.06609 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19601 0.23971 0.23972 0.23972 Eigenvalues --- 0.44582 0.44584 0.44584 RFO step: Lambda=-2.35422375D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027533 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92462 0.00000 0.00000 0.00001 0.00001 1.92463 R2 1.92461 0.00001 0.00000 0.00002 0.00002 1.92463 R3 1.92464 0.00000 0.00000 -0.00001 -0.00001 1.92463 R4 2.28596 0.00003 0.00000 0.00011 0.00011 2.28608 R5 2.28600 0.00002 0.00000 0.00008 0.00008 2.28608 R6 2.28597 0.00002 0.00000 0.00010 0.00010 2.28607 R7 3.15317 -0.00014 0.00000 -0.00071 -0.00071 3.15246 A1 1.88264 0.00002 0.00000 0.00013 0.00013 1.88277 A2 1.88256 0.00003 0.00000 0.00020 0.00020 1.88276 A3 1.93784 -0.00002 0.00000 -0.00012 -0.00012 1.93772 A4 1.88259 0.00003 0.00000 0.00017 0.00017 1.88276 A5 1.93792 -0.00003 0.00000 -0.00017 -0.00017 1.93774 A6 1.93793 -0.00003 0.00000 -0.00018 -0.00018 1.93775 A7 1.98795 -0.00005 0.00000 -0.00027 -0.00027 1.98768 A8 1.98803 -0.00005 0.00000 -0.00032 -0.00032 1.98772 A9 1.82490 0.00007 0.00000 0.00041 0.00041 1.82531 A10 1.98793 -0.00004 0.00000 -0.00026 -0.00026 1.98767 A11 1.82496 0.00005 0.00000 0.00033 0.00033 1.82529 A12 1.82498 0.00005 0.00000 0.00032 0.00032 1.82530 D1 -3.14095 0.00000 0.00000 -0.00046 -0.00046 -3.14140 D2 -1.04659 0.00000 0.00000 -0.00043 -0.00043 -1.04702 D3 1.04777 0.00000 0.00000 -0.00043 -0.00043 1.04735 D4 -1.04652 0.00000 0.00000 -0.00049 -0.00049 -1.04701 D5 1.04784 0.00000 0.00000 -0.00046 -0.00046 1.04737 D6 -3.14098 0.00000 0.00000 -0.00046 -0.00046 -3.14144 D7 1.04791 0.00000 0.00000 -0.00051 -0.00051 1.04739 D8 -3.14092 0.00000 0.00000 -0.00048 -0.00048 -3.14141 D9 -1.04656 0.00000 0.00000 -0.00048 -0.00048 -1.04704 Item Value Threshold Converged? Maximum Force 0.000139 0.000015 NO RMS Force 0.000038 0.000010 NO Maximum Displacement 0.000762 0.000060 NO RMS Displacement 0.000275 0.000040 NO Predicted change in Energy=-1.177112D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.096739 -0.800000 -0.513656 2 1 0 1.096796 0.844778 -0.435990 3 1 0 1.096809 -0.044871 0.949591 4 1 0 -1.241375 0.985322 0.632392 5 1 0 -1.241398 0.055038 -1.169460 6 1 0 -1.241406 -1.040291 0.537092 7 7 0 0.731390 -0.000018 -0.000010 8 5 0 -0.936823 0.000019 0.000018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646611 0.000000 3 H 1.646607 1.646607 0.000000 4 H 3.157147 2.574536 2.574688 0.000000 5 H 2.574501 2.574649 3.157146 2.027831 0.000000 6 H 2.574633 3.157145 2.574542 2.027854 2.027824 7 N 1.018472 1.018470 1.018472 2.294041 2.294022 8 B 2.244831 2.244844 2.244852 1.209739 1.209741 6 7 8 6 H 0.000000 7 N 2.294030 0.000000 8 B 1.209738 1.668212 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 1 0 1.096665 0.870064 0.383107 2 1 0 1.096684 -0.766806 0.561943 3 1 0 1.096698 -0.103247 -0.945041 4 1 0 -1.241504 -1.071587 -0.471604 5 1 0 -1.241482 0.127364 1.163821 6 1 0 -1.241489 0.944233 -0.692194 7 7 0 0.731291 -0.000002 0.000000 8 5 0 -0.936921 -0.000002 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4901082 17.4997327 17.4996827 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 40.4382679804 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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: "G:\3rdyearlab\#1\NH3BH3\631Gdp\nh3bh3_opt_631gdp_ultrafine.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996986 0.077582 -0.000006 0.000008 Ang= 8.90 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2246890270 A.U. after 7 cycles NFock= 7 Conv=0.34D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000007747 0.000001699 0.000000736 2 1 -0.000007768 -0.000000242 -0.000000847 3 1 -0.000009046 0.000000697 -0.000001276 4 1 -0.000014909 0.000000911 0.000002979 5 1 -0.000015153 0.000000817 -0.000002677 6 1 -0.000015587 -0.000002173 0.000002673 7 7 -0.000062179 -0.000002318 0.000001888 8 5 0.000132387 0.000000609 -0.000003475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000132387 RMS 0.000030514 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086739 RMS 0.000018776 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= -1.47D-07 DEPred=-1.18D-07 R= 1.25D+00 Trust test= 1.25D+00 RLast= 1.81D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00229 0.05427 0.05429 0.06584 0.06607 Eigenvalues --- 0.09335 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16061 0.18463 0.23964 0.23971 0.24106 Eigenvalues --- 0.44574 0.44584 0.44706 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.16285669D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.80984 -0.80984 Iteration 1 RMS(Cart)= 0.00021446 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00001 -0.00003 -0.00002 1.92462 R2 1.92463 0.00000 0.00001 -0.00002 -0.00001 1.92462 R3 1.92463 0.00000 -0.00001 -0.00001 -0.00002 1.92461 R4 2.28608 0.00001 0.00009 -0.00004 0.00006 2.28613 R5 2.28608 0.00001 0.00006 -0.00001 0.00005 2.28613 R6 2.28607 0.00001 0.00008 -0.00002 0.00006 2.28613 R7 3.15246 -0.00009 -0.00058 -0.00028 -0.00086 3.15161 A1 1.88277 0.00001 0.00010 -0.00002 0.00008 1.88285 A2 1.88276 0.00001 0.00016 -0.00006 0.00010 1.88286 A3 1.93772 -0.00001 -0.00010 0.00003 -0.00007 1.93765 A4 1.88276 0.00001 0.00014 -0.00004 0.00010 1.88286 A5 1.93774 -0.00001 -0.00014 0.00005 -0.00009 1.93765 A6 1.93775 -0.00001 -0.00014 0.00005 -0.00010 1.93766 A7 1.98768 -0.00002 -0.00022 0.00003 -0.00019 1.98749 A8 1.98772 -0.00002 -0.00026 0.00002 -0.00023 1.98748 A9 1.82531 0.00002 0.00033 -0.00009 0.00024 1.82555 A10 1.98767 -0.00002 -0.00021 0.00003 -0.00018 1.98749 A11 1.82529 0.00002 0.00027 -0.00001 0.00026 1.82555 A12 1.82530 0.00002 0.00026 -0.00001 0.00025 1.82555 D1 -3.14140 0.00000 -0.00037 0.00011 -0.00026 3.14152 D2 -1.04702 0.00000 -0.00034 0.00010 -0.00025 -1.04727 D3 1.04735 0.00000 -0.00035 0.00013 -0.00022 1.04713 D4 -1.04701 0.00000 -0.00040 0.00013 -0.00028 -1.04729 D5 1.04737 0.00000 -0.00038 0.00012 -0.00026 1.04712 D6 -3.14144 0.00000 -0.00038 0.00015 -0.00023 3.14151 D7 1.04739 0.00000 -0.00042 0.00013 -0.00028 1.04711 D8 -3.14141 0.00000 -0.00039 0.00013 -0.00027 3.14151 D9 -1.04704 0.00000 -0.00039 0.00015 -0.00024 -1.04728 Item Value Threshold Converged? Maximum Force 0.000087 0.000015 NO RMS Force 0.000019 0.000010 NO Maximum Displacement 0.000703 0.000060 NO RMS Displacement 0.000214 0.000040 NO Predicted change in Energy=-5.217768D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.096587 -0.800094 -0.513551 2 1 0 1.096626 0.844731 -0.436133 3 1 0 1.096625 -0.044725 0.949626 4 1 0 -1.241293 0.985207 0.632474 5 1 0 -1.241332 0.055157 -1.169416 6 1 0 -1.241338 -1.040294 0.536980 7 7 0 0.731307 -0.000023 -0.000010 8 5 0 -0.936451 0.000018 0.000007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646646 0.000000 3 H 1.646653 1.646652 0.000000 4 H 3.156953 2.574398 2.574336 0.000000 5 H 2.574389 2.574331 3.156954 2.027757 0.000000 6 H 2.574335 3.156952 2.574394 2.027750 2.027757 7 N 1.018463 1.018465 1.018462 2.293876 2.293875 8 B 2.244362 2.244362 2.244365 1.209768 1.209770 6 7 8 6 H 0.000000 7 N 2.293872 0.000000 8 B 1.209770 1.667758 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 1 0 1.096458 0.519071 -0.796482 2 1 0 1.096457 0.430247 0.847767 3 1 0 1.096460 -0.949310 -0.051280 4 1 0 -1.241479 -0.639280 0.980771 5 1 0 -1.241474 1.169017 0.063242 6 1 0 -1.241474 -0.529740 -1.044018 7 7 0 0.731153 -0.000002 -0.000001 8 5 0 -0.936605 0.000001 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4921548 17.5063990 17.5063791 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 40.4424462402 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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: "G:\3rdyearlab\#1\NH3BH3\631Gdp\nh3bh3_opt_631gdp_ultrafine.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.762307 0.647216 0.000000 0.000000 Ang= 80.66 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2246891047 A.U. after 7 cycles NFock= 7 Conv=0.35D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000006918 -0.000000897 0.000000354 2 1 0.000006507 -0.000000779 0.000001558 3 1 0.000007104 -0.000000563 0.000000826 4 1 -0.000000933 0.000000395 -0.000000596 5 1 -0.000000566 -0.000000185 0.000000690 6 1 -0.000001127 0.000000292 -0.000000378 7 7 -0.000027447 0.000002688 -0.000002744 8 5 0.000009545 -0.000000952 0.000000290 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027447 RMS 0.000006486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006918 RMS 0.000003242 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= -7.77D-08 DEPred=-5.22D-08 R= 1.49D+00 Trust test= 1.49D+00 RLast= 1.30D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00231 0.05428 0.05435 0.06589 0.06605 Eigenvalues --- 0.08771 0.16000 0.16000 0.16000 0.16021 Eigenvalues --- 0.16535 0.18440 0.23969 0.23971 0.24128 Eigenvalues --- 0.44583 0.44598 0.44726 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-7.28670431D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.11537 -0.19007 0.07470 Iteration 1 RMS(Cart)= 0.00003290 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92462 0.00000 0.00000 0.00001 0.00001 1.92462 R2 1.92462 0.00000 0.00000 0.00001 0.00000 1.92462 R3 1.92461 0.00000 0.00000 0.00001 0.00001 1.92462 R4 2.28613 0.00000 0.00000 0.00001 0.00000 2.28614 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R7 3.15161 -0.00001 -0.00005 -0.00002 -0.00007 3.15154 A1 1.88285 -0.00001 0.00000 -0.00003 -0.00003 1.88282 A2 1.88286 -0.00001 0.00000 -0.00004 -0.00004 1.88282 A3 1.93765 0.00001 0.00000 0.00003 0.00004 1.93769 A4 1.88286 -0.00001 0.00000 -0.00004 -0.00004 1.88282 A5 1.93765 0.00001 0.00000 0.00004 0.00004 1.93769 A6 1.93766 0.00001 0.00000 0.00003 0.00003 1.93769 A7 1.98749 0.00000 0.00000 -0.00002 -0.00002 1.98748 A8 1.98748 0.00000 0.00000 -0.00001 -0.00001 1.98747 A9 1.82555 0.00000 0.00000 0.00002 0.00002 1.82557 A10 1.98749 0.00000 0.00000 -0.00002 -0.00002 1.98747 A11 1.82555 0.00000 0.00001 0.00001 0.00002 1.82557 A12 1.82555 0.00000 0.00000 0.00002 0.00002 1.82557 D1 3.14152 0.00000 0.00000 0.00006 0.00006 3.14158 D2 -1.04727 0.00000 0.00000 0.00005 0.00006 -1.04721 D3 1.04713 0.00000 0.00001 0.00005 0.00005 1.04718 D4 -1.04729 0.00000 0.00001 0.00007 0.00007 -1.04722 D5 1.04712 0.00000 0.00000 0.00006 0.00007 1.04718 D6 3.14151 0.00000 0.00001 0.00006 0.00007 3.14158 D7 1.04711 0.00000 0.00001 0.00006 0.00007 1.04718 D8 3.14151 0.00000 0.00001 0.00006 0.00006 3.14158 D9 -1.04728 0.00000 0.00001 0.00006 0.00006 -1.04721 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000073 0.000060 NO RMS Displacement 0.000033 0.000040 YES Predicted change in Energy=-9.606667D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.096600 -0.800068 -0.513574 2 1 0 1.096641 0.844741 -0.436095 3 1 0 1.096637 -0.044761 0.949612 4 1 0 -1.241304 0.985220 0.632446 5 1 0 -1.241342 0.055127 -1.169410 6 1 0 -1.241349 -1.040277 0.537003 7 7 0 0.731285 -0.000021 -0.000014 8 5 0 -0.936438 0.000017 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646632 0.000000 3 H 1.646634 1.646632 0.000000 4 H 3.156962 2.574393 2.574378 0.000000 5 H 2.574384 2.574375 3.156957 2.027747 0.000000 6 H 2.574378 3.156962 2.574389 2.027744 2.027747 7 N 1.018467 1.018467 1.018466 2.293864 2.293859 8 B 2.244359 2.244360 2.244359 1.209771 1.209770 6 7 8 6 H 0.000000 7 N 2.293863 0.000000 8 B 1.209772 1.667723 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 1 0 1.096476 0.633954 -0.708451 2 1 0 1.096478 0.296559 0.903245 3 1 0 1.096475 -0.930514 -0.194794 4 1 0 -1.241485 -0.780696 0.872408 5 1 0 -1.241476 1.145878 0.239897 6 1 0 -1.241483 -0.365181 -1.112307 7 7 0 0.731136 -0.000001 0.000000 8 5 0 -0.936587 0.000001 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4931540 17.5067553 17.5067498 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 40.4426737446 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+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: "G:\3rdyearlab\#1\NH3BH3\631Gdp\nh3bh3_opt_631gdp_ultrafine.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997100 -0.076104 0.000000 0.000000 Ang= -8.73 deg. Keep R1 ints in memory in canonical form, NReq=2589507. 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) = -83.2246890528 A.U. after 6 cycles NFock= 6 Conv=0.28D-09 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000003245 -0.000000264 0.000000188 2 1 0.000003074 0.000000349 0.000000088 3 1 0.000003544 -0.000000329 0.000001137 4 1 0.000000460 -0.000000187 -0.000000271 5 1 -0.000000079 0.000000005 -0.000000308 6 1 0.000000298 0.000000511 -0.000000537 7 7 -0.000012620 0.000000406 -0.000001029 8 5 0.000002078 -0.000000491 0.000000732 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012620 RMS 0.000002893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002977 RMS 0.000001487 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= 5.19D-08 DEPred=-9.61D-10 R=-5.41D+01 Trust test=-5.41D+01 RLast= 2.26D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 Eigenvalues --- 0.00232 0.05401 0.05429 0.06588 0.06602 Eigenvalues --- 0.07617 0.11551 0.16000 0.16000 0.16023 Eigenvalues --- 0.16085 0.17946 0.23959 0.24027 0.24157 Eigenvalues --- 0.44062 0.44635 0.44682 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.91193278D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.62087 -0.59299 -0.06786 0.03998 Iteration 1 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92462 0.00000 0.00000 0.00000 0.00001 1.92463 R2 1.92462 0.00000 0.00000 0.00000 0.00001 1.92463 R3 1.92462 0.00000 0.00000 0.00000 0.00001 1.92463 R4 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28614 R6 2.28614 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15154 0.00000 -0.00004 0.00000 -0.00004 3.15150 A1 1.88282 0.00000 -0.00002 -0.00001 -0.00003 1.88279 A2 1.88282 0.00000 -0.00003 0.00000 -0.00003 1.88279 A3 1.93769 0.00000 0.00002 0.00001 0.00003 1.93772 A4 1.88282 0.00000 -0.00003 0.00000 -0.00003 1.88279 A5 1.93769 0.00000 0.00003 0.00000 0.00003 1.93772 A6 1.93769 0.00000 0.00002 0.00000 0.00003 1.93772 A7 1.98748 0.00000 -0.00001 0.00000 0.00000 1.98747 A8 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A9 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 A10 1.98747 0.00000 0.00000 0.00000 0.00000 1.98747 A11 1.82557 0.00000 0.00000 0.00000 0.00001 1.82557 A12 1.82557 0.00000 0.00001 0.00000 0.00001 1.82558 D1 3.14158 0.00000 0.00005 -0.00004 0.00001 3.14159 D2 -1.04721 0.00000 0.00004 -0.00004 0.00001 -1.04720 D3 1.04718 0.00000 0.00004 -0.00004 0.00001 1.04719 D4 -1.04722 0.00000 0.00006 -0.00004 0.00002 -1.04720 D5 1.04718 0.00000 0.00005 -0.00004 0.00001 1.04720 D6 3.14158 0.00000 0.00005 -0.00004 0.00001 3.14159 D7 1.04718 0.00000 0.00006 -0.00004 0.00002 1.04719 D8 3.14158 0.00000 0.00005 -0.00004 0.00001 3.14159 D9 -1.04721 0.00000 0.00005 -0.00004 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000036 0.000060 YES RMS Displacement 0.000012 0.000040 YES Predicted change in Energy=-3.124960D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 107.8775 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8777 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0213 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8775 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0215 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0214 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.874 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8736 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5976 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8739 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5973 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5975 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9991 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0008 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9992 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.001 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9991 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9991 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9989 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9991 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.096600 -0.800068 -0.513574 2 1 0 1.096641 0.844741 -0.436095 3 1 0 1.096637 -0.044761 0.949612 4 1 0 -1.241304 0.985220 0.632446 5 1 0 -1.241342 0.055127 -1.169410 6 1 0 -1.241349 -1.040277 0.537003 7 7 0 0.731285 -0.000021 -0.000014 8 5 0 -0.936438 0.000017 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646632 0.000000 3 H 1.646634 1.646632 0.000000 4 H 3.156962 2.574393 2.574378 0.000000 5 H 2.574384 2.574375 3.156957 2.027747 0.000000 6 H 2.574378 3.156962 2.574389 2.027744 2.027747 7 N 1.018467 1.018467 1.018466 2.293864 2.293859 8 B 2.244359 2.244360 2.244359 1.209771 1.209770 6 7 8 6 H 0.000000 7 N 2.293863 0.000000 8 B 1.209772 1.667723 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 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 1 0 1.096476 0.633954 -0.708451 2 1 0 1.096478 0.296559 0.903245 3 1 0 1.096475 -0.930514 -0.194794 4 1 0 -1.241485 -0.780696 0.872408 5 1 0 -1.241476 1.145878 0.239897 6 1 0 -1.241483 -0.365181 -1.112307 7 7 0 0.731136 -0.000001 0.000000 8 5 0 -0.936587 0.000001 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4931540 17.5067553 17.5067498 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41339 -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 0.80141 Alpha virt. eigenvalues -- 0.80141 0.88744 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66102 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 -- 2.72447 2.90680 2.90680 3.04079 3.16381 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40200 3.40200 3.63699 Alpha virt. eigenvalues -- 4.11359 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418933 -0.021356 -0.021356 0.003405 -0.001442 -0.001442 2 H -0.021356 0.418933 -0.021356 -0.001442 -0.001442 0.003405 3 H -0.021356 -0.021356 0.418933 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766685 -0.020034 -0.020035 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766686 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020035 -0.020034 0.766686 7 N 0.338534 0.338534 0.338534 -0.027570 -0.027571 -0.027571 8 B -0.017553 -0.017553 -0.017554 0.417381 0.417381 0.417381 7 8 1 H 0.338534 -0.017553 2 H 0.338534 -0.017553 3 H 0.338534 -0.017554 4 H -0.027570 0.417381 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475571 0.182973 8 B 0.182973 3.582093 Mulliken charges: 1 1 H 0.302277 2 H 0.302276 3 H 0.302276 4 H -0.116948 5 H -0.116949 6 H -0.116949 7 N -0.591434 8 B 0.035451 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315395 8 B -0.315395 Electronic spatial extent (au): = 117.9167 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5645 Y= 0.0000 Z= 0.0000 Tot= 5.5645 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1088 YY= -15.5735 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3569 YY= 0.1784 ZZ= 0.1784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3848 YYY= -1.2962 ZZZ= 0.9236 XYY= 8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1062 YZZ= 1.2962 YYZ= -0.9236 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6773 YYYY= -34.2846 ZZZZ= -34.2846 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.6383 YYYZ= 0.0000 ZZZX= 0.4548 ZZZY= 0.0000 XXYY= -23.5141 XXZZ= -23.5141 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= -0.4548 ZZXY= 0.6383 N-N= 4.044267374464D+01 E-N=-2.729730834861D+02 KE= 8.236808774399D+01 1|1| IMPERIAL COLLEGE-CHWS-266|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|QWT11|15- Nov-2013|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity int=ultrafi ne scf(conver=9)||NH3BH3 optimisation||0,1|H,1.0966002461,-0.800067858 ,-0.5135743225|H,1.0966409858,0.8447406364,-0.4360947417|H,1.096637260 9,-0.0447612061,0.9496122239|H,-1.2413039204,0.9852197303,0.6324461246 |H,-1.2413417813,0.0551272033,-1.1694101251|H,-1.2413493117,-1.0402773 245,0.5370032122|N,0.7312853807,-0.0000212954,-0.0000135214|B,-0.93643 78599,0.000017114,0.00000815||Version=EM64W-G09RevD.01|State=1-A|HF=-8 3.2246891|RMSD=2.753e-010|RMSF=2.893e-006|Dipole=2.1892597,-0.0000488, -0.0000295|Quadrupole=-0.2653258,0.1326597,0.1326661,0.0000091,0.00000 37,0.0000038|PG=C01 [X(B1H6N1)]||@ I DO NOT KNOW WHAT I MAY APPEAR TO THE WORLD; BUT TO MYSELF I SEEM TO HAVE BEEN ONLY LIKE A BOY PLAYING ON THE SEASHORE, AND DIVERTING MYSELF IN NOW AND THEN FINDING A SMOOTHER PEBBLE OR A PRETTIER SHELL THAN ORDINARY, WHILST THE GREAT OCEAN OF TRUTH LAY ALL UNDISCOVERED BEFORE ME. -- NEWTON (1642-1726) Job cpu time: 0 days 0 hours 0 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Nov 15 15:08:16 2013.