Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4824. 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-Nov-2014 ****************************************** %chk=H:\3rd year lab\NH3BH3\mhl12_nh3bh3_631-dp_reopt-tight.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine scf=conver=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 optimization ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00125 H -1.09679 -0.47647 -0.82275 H -1.09679 -0.47429 0.82401 H 1.24175 -1.17099 0.00155 H 1.24175 0.58415 -1.01488 H 1.24175 0.58684 1.01332 N -0.73127 0. 0. B 0.9368 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 estimate D2E/DX2 ! ! R2 R(2,7) 1.0186 estimate D2E/DX2 ! ! R3 R(3,7) 1.0186 estimate D2E/DX2 ! ! R4 R(4,8) 1.21 estimate D2E/DX2 ! ! R5 R(5,8) 1.21 estimate D2E/DX2 ! ! R6 R(6,8) 1.21 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(1,7,2) 107.8687 estimate D2E/DX2 ! ! A2 A(1,7,3) 107.8687 estimate D2E/DX2 ! ! A3 A(1,7,8) 111.0301 estimate D2E/DX2 ! ! A4 A(2,7,3) 107.8686 estimate D2E/DX2 ! ! A5 A(2,7,8) 111.0296 estimate D2E/DX2 ! ! A6 A(3,7,8) 111.0297 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.8744 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.8743 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.5966 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.8744 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.5969 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.597 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9996 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -60.0004 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.9997 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0002 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.9997 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9999 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9995 estimate D2E/DX2 ! ! D8 D(3,7,8,5) 179.9995 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0004 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 -1.096802 0.950757 -0.001255 2 1 0 -1.096793 -0.476468 -0.822754 3 1 0 -1.096795 -0.474294 0.824008 4 1 0 1.241746 -1.170986 0.001553 5 1 0 1.241752 0.584146 -1.014878 6 1 0 1.241753 0.586835 1.013325 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157627 2.574995 2.574992 0.000000 5 H 2.575009 2.574997 3.157626 2.028206 0.000000 6 H 2.575005 3.157625 2.575003 2.028206 2.028204 7 N 1.018604 1.018605 1.018605 2.294339 2.294343 8 B 2.244879 2.244872 2.244874 1.210043 1.210040 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210040 1.668068 0.000000 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 0.001121 -0.950757 1.096802 2 1 0 0.822821 0.476352 1.096793 3 1 0 -0.823941 0.474410 1.096795 4 1 0 -0.001388 1.170986 -1.241746 5 1 0 1.014795 -0.584289 -1.241752 6 1 0 -1.013408 -0.586693 -1.241753 7 7 0 0.000000 -0.000001 0.731267 8 5 0 0.000000 -0.000001 -0.936801 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684596 17.4992494 17.4992462 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 40.4349502109 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= 8.41D-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) = -83.2246889327 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 -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418971 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766716 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766713 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766713 7 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 8 B -0.017535 -0.017535 -0.017535 0.417342 0.417343 0.417343 7 8 1 H 0.338484 -0.017535 2 H 0.338484 -0.017535 3 H 0.338484 -0.017535 4 H -0.027546 0.417342 5 H -0.027546 0.417343 6 H -0.027546 0.417343 7 N 6.475922 0.182848 8 B 0.182848 3.582089 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116959 5 H -0.116957 6 H -0.116957 7 N -0.591585 8 B 0.035639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315234 8 B -0.315234 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5651 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5751 ZZ= -16.1082 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1777 ZZ= -0.3554 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0056 YYY= -1.5918 ZZZ= 18.3936 XYY= 0.0056 XXY= 1.5918 XXZ= 8.1087 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1087 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2963 YYYY= -34.2963 ZZZZ= -106.7229 XXXY= 0.0000 XXXZ= -0.0028 YYYX= 0.0000 YYYZ= -0.7843 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4321 XXZZ= -23.5234 YYZZ= -23.5234 XXYZ= 0.7843 YYXZ= 0.0028 ZZXY= 0.0000 N-N= 4.043495021086D+01 E-N=-2.729564694475D+02 KE= 8.236638346968D+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 0.000052418 -0.000098156 0.000000041 2 1 0.000051847 0.000049629 0.000085575 3 1 0.000051947 0.000049357 -0.000085687 4 1 -0.000040555 0.000116398 -0.000000199 5 1 -0.000039875 -0.000057439 0.000099488 6 1 -0.000039883 -0.000057678 -0.000099289 7 7 -0.000056633 -0.000000587 0.000000041 8 5 0.000020734 -0.000001524 0.000000030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116398 RMS 0.000059767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122964 RMS 0.000057638 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 0.05427 0.05427 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19629 0.23946 0.23947 0.23947 Eigenvalues --- 0.44561 0.44561 0.44561 RFO step: Lambda=-3.30227672D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00029663 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92464 R2 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R3 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92464 R4 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R5 2.28665 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R6 2.28664 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R7 3.15219 -0.00010 0.00000 -0.00051 -0.00051 3.15168 A1 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A2 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A3 1.93784 -0.00001 0.00000 -0.00008 -0.00008 1.93776 A4 1.88266 0.00001 0.00000 0.00008 0.00008 1.88274 A5 1.93783 -0.00001 0.00000 -0.00007 -0.00007 1.93776 A6 1.93783 -0.00001 0.00000 -0.00007 -0.00007 1.93776 A7 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A8 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A9 1.82555 -0.00001 0.00000 -0.00008 -0.00008 1.82547 A10 1.98748 0.00001 0.00000 0.00007 0.00007 1.98755 A11 1.82556 -0.00001 0.00000 -0.00008 -0.00008 1.82548 A12 1.82556 -0.00001 0.00000 -0.00008 -0.00008 1.82548 D1 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04719 0.00000 0.00000 0.00001 0.00001 1.04719 D8 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D9 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000123 0.000015 NO RMS Force 0.000058 0.000010 NO Maximum Displacement 0.000536 0.000060 NO RMS Displacement 0.000297 0.000040 NO Predicted change in Energy=-1.651138D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096528 0.950662 -0.001258 2 1 0 -1.096524 -0.476423 -0.822669 3 1 0 -1.096525 -0.474245 0.823927 4 1 0 1.241462 -1.170749 0.001550 5 1 0 1.241469 0.584031 -1.014674 6 1 0 1.241470 0.586716 1.013124 7 7 0 -0.731114 0.000000 0.000000 8 5 0 0.936685 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646599 0.000000 3 H 1.646599 1.646597 0.000000 4 H 3.156991 2.574414 2.574414 0.000000 5 H 2.574425 2.574421 3.156995 2.027799 0.000000 6 H 2.574425 3.156995 2.574423 2.027799 2.027801 7 N 1.018473 1.018473 1.018473 2.293843 2.293849 8 B 2.244485 2.244483 2.244484 1.209771 1.209773 6 7 8 6 H 0.000000 7 N 2.293850 0.000000 8 B 1.209773 1.667800 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 1.096552 -0.038184 0.949897 2 1 0 1.096549 -0.803542 -0.508017 3 1 0 1.096550 0.841726 -0.441881 4 1 0 -1.241436 0.047025 -1.169806 5 1 0 -1.241445 -1.036595 0.544176 6 1 0 -1.241446 0.989569 0.625626 7 7 0 0.731139 0.000000 0.000001 8 5 0 -0.936660 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4920537 17.5056547 17.5056534 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 40.4418969139 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: "H:\3rd year lab\NH3BH3\mhl12_nh3bh3_631-dp_reopt-tight.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.509653 0.490157 -0.509653 0.490157 Ang= 118.72 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) = -83.2246891027 A.U. after 7 cycles NFock= 7 Conv=0.27D-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 0.000005829 0.000000656 0.000000067 2 1 0.000005623 -0.000000221 -0.000000589 3 1 0.000005400 -0.000000026 0.000000649 4 1 0.000006711 0.000003811 -0.000000086 5 1 0.000006710 -0.000002033 0.000003469 6 1 0.000006656 -0.000002185 -0.000003653 7 7 -0.000004081 0.000000103 -0.000000081 8 5 -0.000032849 -0.000000106 0.000000224 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032849 RMS 0.000007569 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012772 RMS 0.000005600 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= -1.70D-07 DEPred=-1.65D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.14D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.05427 0.05427 0.06603 0.06603 Eigenvalues --- 0.15498 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16244 0.19118 0.23946 0.23947 0.24262 Eigenvalues --- 0.44561 0.44561 0.44679 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.19188877D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.02782 -0.02782 Iteration 1 RMS(Cart)= 0.00003219 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 1.92464 0.00000 -0.00001 0.00000 -0.00001 1.92463 R2 1.92463 0.00000 -0.00001 0.00000 -0.00001 1.92463 R3 1.92464 0.00000 -0.00001 0.00000 -0.00001 1.92463 R4 2.28614 0.00000 -0.00001 0.00000 -0.00002 2.28612 R5 2.28614 0.00000 -0.00001 0.00000 -0.00002 2.28612 R6 2.28614 0.00000 -0.00001 0.00000 -0.00002 2.28612 R7 3.15168 -0.00001 -0.00001 -0.00006 -0.00007 3.15161 A1 1.88274 0.00001 0.00000 0.00003 0.00004 1.88278 A2 1.88274 0.00001 0.00000 0.00003 0.00003 1.88278 A3 1.93776 -0.00001 0.00000 -0.00003 -0.00003 1.93773 A4 1.88274 0.00001 0.00000 0.00003 0.00004 1.88278 A5 1.93776 -0.00001 0.00000 -0.00003 -0.00003 1.93773 A6 1.93776 0.00000 0.00000 -0.00003 -0.00003 1.93773 A7 1.98755 -0.00001 0.00000 -0.00005 -0.00005 1.98750 A8 1.98755 -0.00001 0.00000 -0.00005 -0.00005 1.98750 A9 1.82547 0.00001 0.00000 0.00007 0.00007 1.82554 A10 1.98755 -0.00001 0.00000 -0.00006 -0.00005 1.98750 A11 1.82548 0.00001 0.00000 0.00007 0.00006 1.82554 A12 1.82548 0.00001 0.00000 0.00007 0.00006 1.82554 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D2 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D3 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D4 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 D5 1.04720 0.00000 0.00000 0.00001 0.00001 1.04721 D6 -3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D7 1.04719 0.00000 0.00000 0.00001 0.00001 1.04721 D8 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14158 D9 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04719 Item Value Threshold Converged? Maximum Force 0.000013 0.000015 YES RMS Force 0.000006 0.000010 YES Maximum Displacement 0.000114 0.000060 NO RMS Displacement 0.000032 0.000040 YES Predicted change in Energy=-2.767793D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096514 0.950670 -0.001264 2 1 0 -1.096511 -0.476433 -0.822674 3 1 0 -1.096514 -0.474242 0.823938 4 1 0 1.241479 -1.170721 0.001544 5 1 0 1.241483 0.584022 -1.014646 6 1 0 1.241483 0.586697 1.013101 7 7 0 -0.731135 -0.000001 0.000000 8 5 0 0.936625 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646614 0.000000 3 H 1.646613 1.646613 0.000000 4 H 3.156979 2.574406 2.574417 0.000000 5 H 2.574413 2.574419 3.156983 2.027749 0.000000 6 H 2.574422 3.156982 2.574414 2.027749 2.027750 7 N 1.018469 1.018469 1.018469 2.293860 2.293864 8 B 2.244422 2.244420 2.244423 1.209762 1.209764 6 7 8 6 H 0.000000 7 N 2.293864 0.000000 8 B 1.209763 1.667760 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 1.096518 0.350246 0.883802 2 1 0 1.096516 -0.940518 -0.138579 3 1 0 1.096519 0.590272 -0.745222 4 1 0 -1.241473 -0.431328 -1.088368 5 1 0 -1.241478 -0.726891 0.917724 6 1 0 -1.241479 1.158218 0.170642 7 7 0 0.731140 0.000000 0.000000 8 5 0 -0.936620 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4937303 17.5061674 17.5061659 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 40.4423341232 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: "H:\3rd year lab\NH3BH3\mhl12_nh3bh3_631-dp_reopt-tight.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.978292 0.207233 0.000000 0.000000 Ang= 23.92 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) = -83.2246890521 A.U. after 6 cycles NFock= 6 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 0.000001119 0.000001406 0.000000217 2 1 0.000001434 -0.000000511 -0.000001287 3 1 0.000001280 -0.000000769 0.000001261 4 1 0.000002428 -0.000001932 -0.000000125 5 1 0.000002054 0.000000708 -0.000001350 6 1 0.000001946 0.000001012 0.000001462 7 7 0.000004998 0.000000138 -0.000000465 8 5 -0.000015259 -0.000000052 0.000000288 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015259 RMS 0.000003490 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008831 RMS 0.000002208 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= 5.07D-08 DEPred=-2.77D-09 R=-1.83D+01 Trust test=-1.83D+01 RLast= 1.90D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 Eigenvalues --- 0.00231 0.05427 0.05428 0.06597 0.06603 Eigenvalues --- 0.10178 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16132 0.19693 0.23946 0.23948 0.25834 Eigenvalues --- 0.44561 0.44562 0.45256 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.91423022D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.41575 -0.42249 0.00673 Iteration 1 RMS(Cart)= 0.00002538 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 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R5 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R6 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R7 3.15161 -0.00001 -0.00003 -0.00005 -0.00007 3.15153 A1 1.88278 0.00000 0.00001 0.00000 0.00002 1.88280 A2 1.88278 0.00000 0.00001 0.00000 0.00002 1.88279 A3 1.93773 0.00000 -0.00001 0.00000 -0.00002 1.93771 A4 1.88278 0.00000 0.00001 0.00001 0.00002 1.88280 A5 1.93773 0.00000 -0.00001 0.00000 -0.00002 1.93771 A6 1.93773 0.00000 -0.00001 -0.00001 -0.00002 1.93771 A7 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98747 A8 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98748 A9 1.82554 0.00000 0.00003 0.00000 0.00003 1.82557 A10 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98748 A11 1.82554 0.00000 0.00003 0.00000 0.00002 1.82556 A12 1.82554 0.00000 0.00003 0.00000 0.00002 1.82557 D1 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D2 -1.04719 0.00000 0.00001 -0.00004 -0.00004 -1.04723 D3 1.04721 0.00000 0.00000 -0.00004 -0.00004 1.04717 D4 -1.04719 0.00000 0.00000 -0.00004 -0.00004 -1.04722 D5 1.04721 0.00000 0.00000 -0.00004 -0.00004 1.04717 D6 -3.14158 0.00000 0.00000 -0.00004 -0.00004 3.14157 D7 1.04721 0.00000 0.00001 -0.00004 -0.00003 1.04717 D8 -3.14158 0.00000 0.00001 -0.00004 -0.00004 3.14157 D9 -1.04719 0.00000 0.00000 -0.00004 -0.00004 -1.04723 Item Value Threshold Converged? Maximum Force 0.000009 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000071 0.000060 NO RMS Displacement 0.000025 0.000040 YES Predicted change in Energy=-5.957680D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096496 0.950677 -0.001242 2 1 0 -1.096492 -0.476417 -0.822690 3 1 0 -1.096496 -0.474262 0.823933 4 1 0 1.241476 -1.170718 0.001560 5 1 0 1.241474 0.584003 -1.014651 6 1 0 1.241475 0.586710 1.013089 7 7 0 -0.731133 0.000000 0.000000 8 5 0 0.936587 -0.000002 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646625 0.000000 3 H 1.646623 1.646625 0.000000 4 H 3.156967 2.574401 2.574385 0.000000 5 H 2.574403 2.574379 3.156963 2.027740 0.000000 6 H 2.574383 3.156963 2.574402 2.027744 2.027742 7 N 1.018469 1.018469 1.018469 2.293855 2.293852 8 B 2.244375 2.244372 2.244374 1.209767 1.209767 6 7 8 6 H 0.000000 7 N 2.293853 0.000000 8 B 1.209767 1.667720 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 1.096494 0.664951 0.679432 2 1 0 1.096489 -0.920884 0.236147 3 1 0 1.096492 0.255931 -0.915582 4 1 0 -1.241481 -0.818836 -0.836711 5 1 0 -1.241476 -0.315197 1.127488 6 1 0 -1.241477 1.134033 -0.290774 7 7 0 0.731130 0.000000 0.000000 8 5 0 -0.936590 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936465 17.5067603 17.5067531 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 40.4426820560 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: "H:\3rd year lab\NH3BH3\mhl12_nh3bh3_631-dp_reopt-tight.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.980334 0.197344 -0.000001 0.000000 Ang= 22.76 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) = -83.2246890788 A.U. after 6 cycles NFock= 6 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 -0.000000608 -0.000000240 -0.000000406 2 1 -0.000001027 0.000000016 0.000000099 3 1 -0.000000692 -0.000000033 -0.000000486 4 1 0.000000556 -0.000001392 0.000000095 5 1 0.000000914 0.000000990 -0.000001157 6 1 0.000000863 0.000000741 0.000001425 7 7 0.000004931 -0.000000153 0.000000829 8 5 -0.000004938 0.000000070 -0.000000399 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004938 RMS 0.000001590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002605 RMS 0.000000856 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= -2.68D-08 DEPred=-5.96D-10 R= 4.49D+01 Trust test= 4.49D+01 RLast= 1.53D-04 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 Eigenvalues --- 0.00237 0.05427 0.05430 0.06595 0.06615 Eigenvalues --- 0.08068 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.17175 0.20577 0.23946 0.23957 0.24487 Eigenvalues --- 0.44532 0.44563 0.44588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-5.35399604D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.15460 -0.12399 -0.03693 0.00632 Iteration 1 RMS(Cart)= 0.00000964 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 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28613 0.00000 0.00000 0.00000 0.00001 2.28614 R5 2.28613 0.00000 0.00000 0.00000 0.00001 2.28614 R6 2.28613 0.00000 0.00000 0.00000 0.00001 2.28614 R7 3.15153 0.00000 -0.00001 -0.00002 -0.00003 3.15151 A1 1.88280 0.00000 0.00000 -0.00001 0.00000 1.88279 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A4 1.88280 0.00000 0.00000 -0.00001 0.00000 1.88279 A5 1.93771 0.00000 0.00000 0.00001 0.00000 1.93771 A6 1.93771 0.00000 0.00000 0.00001 0.00000 1.93771 A7 1.98747 0.00000 -0.00001 0.00000 -0.00001 1.98747 A8 1.98748 0.00000 0.00000 0.00000 -0.00001 1.98747 A9 1.82557 0.00000 0.00001 0.00000 0.00001 1.82557 A10 1.98748 0.00000 -0.00001 0.00000 -0.00001 1.98747 A11 1.82556 0.00000 0.00001 0.00000 0.00001 1.82557 A12 1.82557 0.00000 0.00001 0.00000 0.00001 1.82557 D1 3.14157 0.00000 -0.00001 0.00002 0.00002 3.14159 D2 -1.04723 0.00000 -0.00001 0.00003 0.00002 -1.04720 D3 1.04717 0.00000 -0.00001 0.00003 0.00002 1.04719 D4 -1.04722 0.00000 -0.00001 0.00002 0.00002 -1.04720 D5 1.04717 0.00000 -0.00001 0.00002 0.00002 1.04719 D6 3.14157 0.00000 -0.00001 0.00002 0.00002 3.14158 D7 1.04717 0.00000 0.00000 0.00002 0.00002 1.04719 D8 3.14157 0.00000 -0.00001 0.00002 0.00002 3.14158 D9 -1.04723 0.00000 -0.00001 0.00002 0.00002 -1.04721 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000022 0.000060 YES RMS Displacement 0.000010 0.000040 YES Predicted change in Energy=-7.819041D-11 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) 107.8764 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8761 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0227 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8763 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0225 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0226 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8739 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8742 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5973 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.874 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5971 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5972 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9985 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0016 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9983 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0013 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9985 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9984 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9986 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9985 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0016 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096496 0.950677 -0.001242 2 1 0 -1.096492 -0.476417 -0.822690 3 1 0 -1.096496 -0.474262 0.823933 4 1 0 1.241476 -1.170718 0.001560 5 1 0 1.241474 0.584003 -1.014651 6 1 0 1.241475 0.586710 1.013089 7 7 0 -0.731133 0.000000 0.000000 8 5 0 0.936587 -0.000002 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646625 0.000000 3 H 1.646623 1.646625 0.000000 4 H 3.156967 2.574401 2.574385 0.000000 5 H 2.574403 2.574379 3.156963 2.027740 0.000000 6 H 2.574383 3.156963 2.574402 2.027744 2.027742 7 N 1.018469 1.018469 1.018469 2.293855 2.293852 8 B 2.244375 2.244372 2.244374 1.209767 1.209767 6 7 8 6 H 0.000000 7 N 2.293853 0.000000 8 B 1.209767 1.667720 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 1.096494 0.664951 0.679432 2 1 0 1.096489 -0.920884 0.236147 3 1 0 1.096492 0.255931 -0.915582 4 1 0 -1.241481 -0.818836 -0.836711 5 1 0 -1.241476 -0.315197 1.127488 6 1 0 -1.241477 1.134033 -0.290774 7 7 0 0.731130 0.000000 0.000000 8 5 0 -0.936590 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4936465 17.5067603 17.5067531 ********************************************************************** 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 -- -14.41340 -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 0.24969 0.45499 0.45499 0.47858 Alpha virt. eigenvalues -- 0.65292 0.65292 0.66859 0.78883 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54916 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76104 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18108 2.18108 2.27050 2.27051 2.29457 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44821 2.69203 2.69203 Alpha virt. eigenvalues -- 2.72450 2.90679 2.90679 3.04080 3.16380 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418938 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418938 -0.021357 -0.001442 -0.001442 0.003405 3 H -0.021357 -0.021357 0.418939 -0.001442 0.003405 -0.001442 4 H 0.003405 -0.001442 -0.001442 0.766685 -0.020035 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020035 0.766686 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766685 7 N 0.338533 0.338533 0.338533 -0.027570 -0.027571 -0.027571 8 B -0.017553 -0.017553 -0.017553 0.417381 0.417381 0.417381 7 8 1 H 0.338533 -0.017553 2 H 0.338533 -0.017553 3 H 0.338533 -0.017553 4 H -0.027570 0.417381 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475575 0.182972 8 B 0.182972 3.582088 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116948 5 H -0.116949 6 H -0.116949 7 N -0.591433 8 B 0.035456 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315389 8 B -0.315389 Electronic spatial extent (au): = 117.9166 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5646 Y= 0.0000 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1086 YY= -15.5735 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3567 YY= 0.1784 ZZ= 0.1784 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3850 YYY= -1.1612 ZZZ= -1.0884 XYY= 8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= 8.1062 YZZ= 1.1612 YYZ= 1.0884 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6767 YYYY= -34.2846 ZZZZ= -34.2845 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.5718 YYYZ= 0.0000 ZZZX= -0.5360 ZZZY= 0.0000 XXYY= -23.5140 XXZZ= -23.5140 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= 0.5360 ZZXY= 0.5718 N-N= 4.044268205599D+01 E-N=-2.729731087879D+02 KE= 8.236809139233D+01 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|MHL12|11- Nov-2014|0||# opt=tight b3lyp/6-31g(d,p) geom=connectivity integral=gr id=ultrafine scf=conver=9||NH3BH3 optimization||0,1|H,-1.0964957913,0. 9506772259,-0.0012424407|H,-1.0964924396,-0.4764167536,-0.822690343|H, -1.0964955414,-0.4742621427,0.8239329101|H,1.2414764262,-1.1707178582, 0.0015603945|H,1.2414741862,0.5840033387,-1.014650583|H,1.2414748195,0 .5867103883,1.0130891239|N,-0.7311330667,-0.0000003447,-0.0000002919|B ,0.936587317,-0.0000018238,0.0000009401||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-83.2246891|RMSD=3.461e-010|RMSF=1.590e-006|Dipole=-2.1892733 ,0.,0.0000002|Quadrupole=-0.265218,0.1326085,0.1326094,-0.0000051,-0.0 000021,0.0000055|PG=C01 [X(B1H6N1)]||@ NECESSARY EVIL: ONE WE LIKE TOO MUCH TO RELINQUISH. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 11 12:53:26 2014.