Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3184. 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 24-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\sw2711\Desktop\y3 lab\3rdyearlab\SW_NH3BH3_OPT.chk Default route: MaxDisk=10GB ------------------------------------------------------------- # opt=vtight b3lyp/6-31g(d,p) geom=connectivity int=ultrafine ------------------------------------------------------------- 1/7=1,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=1,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- NH3BH3 optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.09687 -0.43919 0.84321 H -1.09677 0.94989 -0.04133 H -1.09676 -0.51069 -0.80198 H 1.24186 0.54114 -1.03844 H 1.24174 0.62878 0.98788 H 1.24175 -1.16992 0.05061 N -0.73127 0.00001 0. B 0.93678 -0.00001 0.00001 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) 1.2101 estimate D2E/DX2 ! ! R5 R(5,8) 1.2101 estimate D2E/DX2 ! ! R6 R(6,8) 1.2101 estimate D2E/DX2 ! ! R7 R(7,8) 1.6681 estimate D2E/DX2 ! ! A1 A(1,7,2) 107.8707 estimate D2E/DX2 ! ! A2 A(1,7,3) 107.8664 estimate D2E/DX2 ! ! A3 A(1,7,8) 111.0335 estimate D2E/DX2 ! ! A4 A(2,7,3) 107.869 estimate D2E/DX2 ! ! A5 A(2,7,8) 111.0286 estimate D2E/DX2 ! ! A6 A(3,7,8) 111.0273 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.8703 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.8726 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.6022 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.8747 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.5969 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.598 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -179.9886 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9906 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0104 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -59.9844 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0136 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -179.9854 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0135 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9885 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -59.9875 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 -1.096868 -0.439185 0.843211 2 1 0 -1.096772 0.949887 -0.041326 3 1 0 -1.096759 -0.510691 -0.801982 4 1 0 1.241864 0.541136 -1.038440 5 1 0 1.241742 0.628783 0.987880 6 1 0 1.241752 -1.169923 0.050610 7 7 0 -0.731268 0.000006 0.000000 8 5 0 0.936783 -0.000010 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646793 0.000000 3 H 1.646746 1.646780 0.000000 4 H 3.157738 2.574982 2.575152 0.000000 5 H 2.574992 2.575077 3.157625 2.028215 0.000000 6 H 2.575138 3.157648 2.574905 2.028239 2.028255 7 N 1.018605 1.018614 1.018612 2.294434 2.294349 8 B 2.244905 2.244852 2.244834 1.210079 1.210069 6 7 8 6 H 0.000000 7 N 2.294363 0.000000 8 B 1.210067 1.668051 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 -1.096868 0.441978 -0.841750 2 1 0 -1.096772 -0.950018 0.038178 3 1 0 -1.096759 0.508030 0.803671 4 1 0 1.241864 -0.544576 1.036641 5 1 0 1.241742 -0.625506 -0.989959 6 1 0 1.241753 1.170084 -0.046732 7 7 0 -0.731268 -0.000006 0.000000 8 5 0 0.936783 0.000010 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4667753 17.4992912 17.4991834 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 40.4347216662 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-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246889054 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -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 -- -14.41344 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10580 0.18568 0.22062 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65293 0.65295 0.66861 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95652 0.95654 0.99940 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54899 1.54902 Alpha virt. eigenvalues -- 1.66067 1.76068 1.76069 2.00514 2.08658 Alpha virt. eigenvalues -- 2.18090 2.18091 2.27025 2.27028 2.29434 Alpha virt. eigenvalues -- 2.44305 2.44309 2.44800 2.69147 2.69149 Alpha virt. eigenvalues -- 2.72445 2.90638 2.90641 3.04013 3.16336 Alpha virt. eigenvalues -- 3.21872 3.21873 3.40163 3.40165 3.63709 Alpha virt. eigenvalues -- 4.11334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418966 -0.021356 -0.021359 0.003399 -0.001440 -0.001438 2 H -0.021356 0.418966 -0.021356 -0.001440 -0.001438 0.003400 3 H -0.021359 -0.021356 0.418975 -0.001438 0.003400 -0.001440 4 H 0.003399 -0.001440 -0.001438 0.766710 -0.020040 -0.020038 5 H -0.001440 -0.001438 0.003400 -0.020040 0.766722 -0.020034 6 H -0.001438 0.003400 -0.001440 -0.020038 -0.020034 0.766718 7 N 0.338486 0.338482 0.338481 -0.027538 -0.027547 -0.027546 8 B -0.017533 -0.017536 -0.017537 0.417340 0.417339 0.417339 7 8 1 H 0.338486 -0.017533 2 H 0.338482 -0.017536 3 H 0.338481 -0.017537 4 H -0.027538 0.417340 5 H -0.027547 0.417339 6 H -0.027546 0.417339 7 N 6.475910 0.182854 8 B 0.182854 3.582109 Mulliken charges: 1 1 H 0.302276 2 H 0.302278 3 H 0.302275 4 H -0.116953 5 H -0.116962 6 H -0.116960 7 N -0.591581 8 B 0.035627 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315248 8 B -0.315248 Electronic spatial extent (au): = 117.9549 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5653 Y= 0.0000 Z= 0.0002 Tot= 5.5653 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5751 ZZ= -15.5753 XY= -0.0001 XZ= 0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3555 YY= 0.1778 ZZ= 0.1776 XY= -0.0001 XZ= 0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3944 YYY= -1.5806 ZZZ= -0.1904 XYY= -8.1090 XXY= 0.0002 XXZ= -0.0002 XZZ= -8.1090 YZZ= 1.5803 YYZ= 0.1910 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7250 YYYY= -34.2975 ZZZZ= -34.2972 XXXY= -0.0002 XXXZ= 0.0005 YYYX= 0.7786 YYYZ= -0.0001 ZZZX= 0.0946 ZZZY= 0.0000 XXYY= -23.5238 XXZZ= -23.5238 YYZZ= -11.4324 XXYZ= -0.0003 YYXZ= -0.0944 ZZXY= -0.7787 N-N= 4.043472166624D+01 E-N=-2.729558874061D+02 KE= 8.236626865614D+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 0.000055796 0.000049416 -0.000085076 2 1 0.000052607 -0.000107443 0.000007314 3 1 0.000052606 0.000058816 0.000085589 4 1 -0.000052848 -0.000061466 0.000113433 5 1 -0.000043489 -0.000069742 -0.000105293 6 1 -0.000044920 0.000126036 -0.000003828 7 7 -0.000059975 0.000001792 -0.000016186 8 5 0.000040223 0.000002592 0.000004046 ------------------------------------------------------------------- Cartesian Forces: Max 0.000126036 RMS 0.000065004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000138110 RMS 0.000062068 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 0.05427 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19630 0.23944 0.23945 0.23945 Eigenvalues --- 0.44560 0.44560 0.44561 RFO step: Lambda=-3.89208023D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033060 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92489 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R2 1.92490 -0.00012 0.00000 -0.00027 -0.00027 1.92463 R3 1.92490 -0.00012 0.00000 -0.00026 -0.00026 1.92464 R4 2.28672 -0.00014 0.00000 -0.00058 -0.00058 2.28614 R5 2.28670 -0.00013 0.00000 -0.00056 -0.00056 2.28614 R6 2.28670 -0.00013 0.00000 -0.00056 -0.00056 2.28614 R7 3.15216 -0.00010 0.00000 -0.00051 -0.00051 3.15164 A1 1.88270 0.00001 0.00000 0.00005 0.00005 1.88274 A2 1.88262 0.00002 0.00000 0.00012 0.00012 1.88274 A3 1.93790 -0.00002 0.00000 -0.00012 -0.00012 1.93778 A4 1.88267 0.00001 0.00000 0.00007 0.00007 1.88274 A5 1.93781 -0.00001 0.00000 -0.00006 -0.00006 1.93775 A6 1.93779 -0.00001 0.00000 -0.00004 -0.00004 1.93775 A7 1.98741 0.00002 0.00000 0.00012 0.00012 1.98753 A8 1.98745 0.00002 0.00000 0.00009 0.00009 1.98754 A9 1.82565 -0.00003 0.00000 -0.00018 -0.00018 1.82547 A10 1.98749 0.00001 0.00000 0.00007 0.00007 1.98756 A11 1.82556 -0.00001 0.00000 -0.00007 -0.00007 1.82549 A12 1.82558 -0.00002 0.00000 -0.00010 -0.00010 1.82548 D1 -3.14139 0.00000 0.00000 -0.00013 -0.00013 -3.14152 D2 -1.04703 0.00000 0.00000 -0.00012 -0.00012 -1.04715 D3 1.04738 0.00000 0.00000 -0.00011 -0.00011 1.04727 D4 -1.04693 0.00000 0.00000 -0.00019 -0.00019 -1.04712 D5 1.04743 0.00000 0.00000 -0.00018 -0.00018 1.04726 D6 -3.14134 0.00000 0.00000 -0.00017 -0.00017 -3.14151 D7 1.04743 0.00000 0.00000 -0.00017 -0.00017 1.04726 D8 -3.14139 0.00000 0.00000 -0.00015 -0.00015 -3.14155 D9 -1.04698 0.00000 0.00000 -0.00015 -0.00015 -1.04713 Item Value Threshold Converged? Maximum Force 0.000138 0.000002 NO RMS Force 0.000062 0.000001 NO Maximum Displacement 0.000695 0.000006 NO RMS Displacement 0.000331 0.000004 NO Predicted change in Energy=-1.946040D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096558 -0.439197 0.843081 2 1 0 -1.096490 0.949782 -0.041240 3 1 0 -1.096478 -0.510554 -0.801969 4 1 0 1.241496 0.540948 -1.038243 5 1 0 1.241459 0.628697 0.987647 6 1 0 1.241459 -1.169667 0.050682 7 7 0 -0.731097 0.000006 -0.000023 8 5 0 0.936682 -0.000012 0.000027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646599 0.000000 3 H 1.646597 1.646599 0.000000 4 H 3.156986 2.574362 2.574413 0.000000 5 H 2.574417 2.574434 3.156987 2.027789 0.000000 6 H 2.574453 3.156980 2.574373 2.027797 2.027810 7 N 1.018473 1.018472 1.018474 2.293827 2.293844 8 B 2.244480 2.244460 2.244457 1.209774 1.209775 6 7 8 6 H 0.000000 7 N 2.293836 0.000000 8 B 1.209772 1.667779 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 -1.096564 0.203839 -0.928547 2 1 0 -1.096533 -0.906072 0.287753 3 1 0 -1.096532 0.702230 0.640812 4 1 0 1.241426 -0.251109 1.143502 5 1 0 1.241449 -0.864758 -0.789206 6 1 0 1.241436 1.115862 -0.354280 7 7 0 -0.731131 -0.000001 -0.000002 8 5 0 0.936647 0.000003 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4920838 17.5059862 17.5059528 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 40.4420862645 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: "\\ic.ac.uk\homes\sw2711\Desktop\y3 lab\3rdyearlab\SW_NH3BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.991071 0.133336 0.000011 0.000002 Ang= 15.32 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890556 A.U. after 6 cycles NFock= 6 Conv=0.23D-08 -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 0.000005732 -0.000000613 0.000001383 2 1 0.000004745 0.000000889 0.000000481 3 1 0.000005430 0.000000647 0.000000530 4 1 0.000006807 -0.000002557 0.000003202 5 1 0.000006081 -0.000003841 -0.000003644 6 1 0.000007175 0.000004420 0.000000552 7 7 -0.000006983 -0.000000572 -0.000002335 8 5 -0.000028988 0.000001627 -0.000000168 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028988 RMS 0.000007029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011212 RMS 0.000005378 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= -1.50D-07 DEPred=-1.95D-07 R= 7.72D-01 Trust test= 7.72D-01 RLast= 1.32D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.05426 0.05428 0.06602 0.06604 Eigenvalues --- 0.15638 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16326 0.19337 0.23907 0.23944 0.24030 Eigenvalues --- 0.44479 0.44561 0.44638 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.01759288D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01701 -0.01701 Iteration 1 RMS(Cart)= 0.00003917 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 -0.00001 1.92463 R3 1.92464 0.00000 0.00000 -0.00001 -0.00001 1.92463 R4 2.28614 0.00000 -0.00001 -0.00001 -0.00002 2.28612 R5 2.28614 0.00000 -0.00001 -0.00001 -0.00002 2.28612 R6 2.28614 0.00000 -0.00001 -0.00001 -0.00002 2.28612 R7 3.15164 -0.00001 -0.00001 -0.00004 -0.00005 3.15159 A1 1.88274 0.00000 0.00000 0.00003 0.00003 1.88277 A2 1.88274 0.00001 0.00000 0.00003 0.00003 1.88277 A3 1.93778 -0.00001 0.00000 -0.00004 -0.00004 1.93774 A4 1.88274 0.00000 0.00000 0.00003 0.00003 1.88278 A5 1.93775 0.00000 0.00000 -0.00003 -0.00003 1.93773 A6 1.93775 0.00000 0.00000 -0.00002 -0.00003 1.93772 A7 1.98753 -0.00001 0.00000 -0.00004 -0.00004 1.98749 A8 1.98754 -0.00001 0.00000 -0.00005 -0.00005 1.98749 A9 1.82547 0.00001 0.00000 0.00007 0.00007 1.82554 A10 1.98756 -0.00001 0.00000 -0.00007 -0.00006 1.98750 A11 1.82549 0.00001 0.00000 0.00006 0.00006 1.82555 A12 1.82548 0.00001 0.00000 0.00007 0.00007 1.82555 D1 -3.14152 0.00000 0.00000 -0.00005 -0.00005 -3.14157 D2 -1.04715 0.00000 0.00000 -0.00004 -0.00004 -1.04719 D3 1.04727 0.00000 0.00000 -0.00005 -0.00005 1.04722 D4 -1.04712 0.00000 0.00000 -0.00005 -0.00006 -1.04717 D5 1.04726 0.00000 0.00000 -0.00004 -0.00005 1.04721 D6 -3.14151 0.00000 0.00000 -0.00006 -0.00006 -3.14157 D7 1.04726 0.00000 0.00000 -0.00005 -0.00005 1.04721 D8 -3.14155 0.00000 0.00000 -0.00004 -0.00004 -3.14158 D9 -1.04713 0.00000 0.00000 -0.00005 -0.00005 -1.04718 Item Value Threshold Converged? Maximum Force 0.000011 0.000002 NO RMS Force 0.000005 0.000001 NO Maximum Displacement 0.000101 0.000006 NO RMS Displacement 0.000039 0.000004 NO Predicted change in Energy=-2.564496D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096544 -0.439224 0.843077 2 1 0 -1.096489 0.949792 -0.041211 3 1 0 -1.096477 -0.510533 -0.801990 4 1 0 1.241523 0.540912 -1.038231 5 1 0 1.241473 0.628693 0.987612 6 1 0 1.241484 -1.169635 0.050708 7 7 0 -0.731122 0.000007 -0.000027 8 5 0 0.936628 -0.000010 0.000024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646612 0.000000 3 H 1.646612 1.646612 0.000000 4 H 3.156984 2.574399 2.574411 0.000000 5 H 2.574425 2.574422 3.156980 2.027744 0.000000 6 H 2.574437 3.156982 2.574407 2.027747 2.027751 7 N 1.018470 1.018469 1.018470 2.293856 2.293863 8 B 2.244424 2.244413 2.244411 1.209765 1.209764 6 7 8 6 H 0.000000 7 N 2.293863 0.000000 8 B 1.209763 1.667751 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 -1.096529 0.206931 -0.927874 2 1 0 -1.096514 -0.907031 0.284734 3 1 0 -1.096511 0.700100 0.643149 4 1 0 1.241472 -0.254850 1.142646 5 1 0 1.241482 -0.862139 -0.792024 6 1 0 1.241482 1.116985 -0.350615 7 7 0 -0.731136 0.000000 -0.000001 8 5 0 0.936614 0.000001 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4938376 17.5062826 17.5062723 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 40.4423969323 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: "\\ic.ac.uk\homes\sw2711\Desktop\y3 lab\3rdyearlab\SW_NH3BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001649 0.000000 0.000001 Ang= -0.19 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890610 A.U. after 5 cycles NFock= 5 Conv=0.31D-08 -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 0.000002019 -0.000000572 0.000000923 2 1 0.000001451 0.000000989 0.000000125 3 1 0.000001268 -0.000000445 -0.000000738 4 1 0.000001909 0.000000532 -0.000001616 5 1 0.000001825 0.000000518 0.000001819 6 1 0.000001981 -0.000001852 0.000000253 7 7 0.000003332 -0.000000019 -0.000000320 8 5 -0.000013784 0.000000850 -0.000000445 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013784 RMS 0.000003121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008070 RMS 0.000002049 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= -5.48D-09 DEPred=-2.56D-09 R= 2.14D+00 Trust test= 2.14D+00 RLast= 2.32D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00229 0.05413 0.05428 0.06531 0.06603 Eigenvalues --- 0.10535 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16250 0.20280 0.23944 0.23952 0.26070 Eigenvalues --- 0.44560 0.44584 0.44831 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.31111923D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.34163 -0.34503 0.00341 Iteration 1 RMS(Cart)= 0.00001962 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 -0.00001 0.00001 0.00001 2.28613 R6 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R7 3.15159 -0.00001 -0.00002 -0.00005 -0.00006 3.15153 A1 1.88277 0.00000 0.00001 0.00001 0.00002 1.88279 A2 1.88277 0.00000 0.00001 0.00001 0.00002 1.88279 A3 1.93774 0.00000 -0.00001 -0.00001 -0.00003 1.93772 A4 1.88278 0.00000 0.00001 0.00001 0.00002 1.88279 A5 1.93773 0.00000 -0.00001 -0.00001 -0.00002 1.93771 A6 1.93772 0.00000 -0.00001 0.00000 -0.00001 1.93771 A7 1.98749 0.00000 -0.00001 0.00000 -0.00001 1.98748 A8 1.98749 0.00000 -0.00002 0.00000 -0.00002 1.98747 A9 1.82554 0.00000 0.00002 0.00000 0.00003 1.82557 A10 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98747 A11 1.82555 0.00000 0.00002 0.00000 0.00002 1.82557 A12 1.82555 0.00000 0.00002 0.00000 0.00002 1.82557 D1 -3.14157 0.00000 -0.00002 0.00000 -0.00002 3.14159 D2 -1.04719 0.00000 -0.00001 0.00000 -0.00001 -1.04720 D3 1.04722 0.00000 -0.00002 0.00000 -0.00002 1.04720 D4 -1.04717 0.00000 -0.00002 -0.00001 -0.00003 -1.04720 D5 1.04721 0.00000 -0.00001 0.00000 -0.00002 1.04719 D6 -3.14157 0.00000 -0.00002 -0.00001 -0.00003 3.14159 D7 1.04721 0.00000 -0.00002 0.00000 -0.00002 1.04719 D8 -3.14158 0.00000 -0.00001 0.00000 -0.00001 3.14159 D9 -1.04718 0.00000 -0.00002 0.00000 -0.00002 -1.04720 Item Value Threshold Converged? Maximum Force 0.000008 0.000002 NO RMS Force 0.000002 0.000001 NO Maximum Displacement 0.000063 0.000006 NO RMS Displacement 0.000020 0.000004 NO Predicted change in Energy=-4.907868D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096520 -0.439237 0.843078 2 1 0 -1.096475 0.949798 -0.041199 3 1 0 -1.096465 -0.510527 -0.802000 4 1 0 1.241521 0.540902 -1.038234 5 1 0 1.241463 0.628696 0.987607 6 1 0 1.241477 -1.169629 0.050719 7 7 0 -0.731122 0.000008 -0.000029 8 5 0 0.936595 -0.000008 0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646622 0.000000 3 H 1.646622 1.646623 0.000000 4 H 3.156967 2.574393 2.574391 0.000000 5 H 2.574399 2.574394 3.156965 2.027743 0.000000 6 H 2.574400 3.156967 2.574397 2.027741 2.027741 7 N 1.018470 1.018469 1.018469 2.293852 2.293854 8 B 2.244375 2.244372 2.244371 1.209769 1.209767 6 7 8 6 H 0.000000 7 N 2.293856 0.000000 8 B 1.209767 1.667717 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 -1.096497 -0.726910 -0.612690 2 1 0 -1.096492 -0.167150 0.935868 3 1 0 -1.096491 0.894061 -0.323178 4 1 0 1.241478 0.895161 0.754499 5 1 0 1.241480 -1.100995 0.397982 6 1 0 1.241483 0.205835 -1.152479 7 7 0 -0.731129 0.000000 0.000000 8 5 0 0.936588 -0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4937142 17.5067842 17.5067817 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 40.4426968966 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: "\\ic.ac.uk\homes\sw2711\Desktop\y3 lab\3rdyearlab\SW_NH3BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.855155 0.518372 0.000000 0.000000 Ang= 62.45 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246890423 A.U. after 4 cycles NFock= 4 Conv=0.83D-08 -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 -0.000000294 0.000000006 0.000000021 2 1 -0.000000426 0.000000623 -0.000000240 3 1 -0.000000693 -0.000000201 -0.000000421 4 1 0.000000136 0.000000387 -0.000000303 5 1 0.000000258 0.000000472 0.000000589 6 1 -0.000000093 -0.000001072 0.000000018 7 7 0.000003306 -0.000000429 0.000000451 8 5 -0.000002194 0.000000213 -0.000000115 ------------------------------------------------------------------- Cartesian Forces: Max 0.000003306 RMS 0.000000905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001894 RMS 0.000000514 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= 1.87D-08 DEPred=-4.91D-10 R=-3.81D+01 Trust test=-3.81D+01 RLast= 1.12D-04 DXMaxT set to 1.50D-01 ITU= -1 0 0 0 Eigenvalues --- 0.00233 0.05421 0.05429 0.06567 0.06606 Eigenvalues --- 0.09882 0.16000 0.16000 0.16000 0.16091 Eigenvalues --- 0.16324 0.21192 0.23941 0.23961 0.24425 Eigenvalues --- 0.44529 0.44608 0.44628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.63480872D-11. DidBck=F Rises=F RFO-DIIS coefs: 1.20799 -0.28964 0.08070 0.00095 Iteration 1 RMS(Cart)= 0.00000840 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 0.00000 2.28613 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15153 0.00000 -0.00001 0.00000 -0.00001 3.15152 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A4 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A5 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A6 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A7 1.98748 0.00000 0.00000 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 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 D1 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D2 -1.04720 0.00000 0.00000 0.00002 0.00002 -1.04718 D3 1.04720 0.00000 0.00000 0.00002 0.00002 1.04721 D4 -1.04720 0.00000 0.00000 0.00002 0.00002 -1.04718 D5 1.04719 0.00000 0.00000 0.00002 0.00002 1.04721 D6 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D7 1.04719 0.00000 0.00000 0.00002 0.00002 1.04721 D8 3.14159 0.00000 0.00000 0.00002 0.00002 -3.14158 D9 -1.04720 0.00000 0.00000 0.00002 0.00002 -1.04718 Item Value Threshold Converged? Maximum Force 0.000002 0.000002 NO RMS Force 0.000001 0.000001 YES Maximum Displacement 0.000020 0.000006 NO RMS Displacement 0.000008 0.000004 NO Predicted change in Energy=-2.048760D-11 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096517 -0.439229 0.843082 2 1 0 -1.096473 0.949798 -0.041210 3 1 0 -1.096464 -0.510535 -0.801995 4 1 0 1.241520 0.540910 -1.038231 5 1 0 1.241462 0.628691 0.987612 6 1 0 1.241473 -1.169632 0.050711 7 7 0 -0.731119 0.000007 -0.000029 8 5 0 0.936592 -0.000008 0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646623 0.000000 3 H 1.646622 1.646623 0.000000 4 H 3.156964 2.574383 2.574396 0.000000 5 H 2.574390 2.574398 3.156965 2.027744 0.000000 6 H 2.574400 3.156964 2.574387 2.027745 2.027745 7 N 1.018470 1.018470 1.018470 2.293848 2.293851 8 B 2.244369 2.244366 2.244368 1.209770 1.209769 6 7 8 6 H 0.000000 7 N 2.293850 0.000000 8 B 1.209770 1.667710 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 0.413421 -0.856078 2 1 0 -1.096490 -0.948098 0.070006 3 1 0 -1.096492 0.534675 0.786073 4 1 0 1.241476 -0.509127 1.054217 5 1 0 1.241480 -0.658415 -0.968024 6 1 0 1.241478 1.167542 -0.086191 7 7 0 -0.731126 0.000000 0.000000 8 5 0 0.936584 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935963 17.5068871 17.5068841 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 40.4427449898 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: "\\ic.ac.uk\homes\sw2711\Desktop\y3 lab\3rdyearlab\SW_NH3BH3_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.789881 -0.613260 0.000000 0.000000 Ang= -75.65 deg. Keep R1 ints in memory in canonical form, NReq=2589507. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.2246891024 A.U. after 3 cycles NFock= 3 Conv=0.53D-08 -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 -0.000000366 0.000000128 -0.000000051 2 1 -0.000000008 -0.000000469 0.000000087 3 1 -0.000000172 0.000000067 -0.000000229 4 1 0.000000098 0.000000075 -0.000000204 5 1 -0.000000027 0.000000022 0.000000235 6 1 -0.000000241 -0.000000125 0.000000067 7 7 0.000000930 0.000000619 0.000000402 8 5 -0.000000215 -0.000000316 -0.000000307 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000930 RMS 0.000000310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000000499 RMS 0.000000201 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.00D-08 DEPred=-2.05D-11 R= 2.93D+03 Trust test= 2.93D+03 RLast= 5.38D-05 DXMaxT set to 1.50D-01 ITU= 0 -1 0 0 0 Eigenvalues --- 0.00253 0.05399 0.05427 0.06494 0.06584 Eigenvalues --- 0.10138 0.13538 0.16000 0.16002 0.16052 Eigenvalues --- 0.16856 0.18561 0.23726 0.23974 0.24433 Eigenvalues --- 0.44108 0.44637 0.47080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.90671 0.16658 -0.11605 0.04288 -0.00012 Iteration 1 RMS(Cart)= 0.00000229 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 0.00000 2.28613 R5 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R6 2.28613 0.00000 0.00000 0.00000 0.00000 2.28613 R7 3.15152 0.00000 0.00000 0.00000 0.00000 3.15151 A1 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A2 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A3 1.93772 0.00000 0.00000 0.00000 0.00000 1.93772 A4 1.88279 0.00000 0.00000 0.00000 0.00000 1.88279 A5 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A6 1.93771 0.00000 0.00000 0.00000 0.00000 1.93771 A7 1.98747 0.00000 0.00000 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 0.00000 1.82557 A12 1.82557 0.00000 0.00000 0.00000 0.00000 1.82557 D1 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D2 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04719 D3 1.04721 0.00000 0.00000 0.00000 -0.00001 1.04721 D4 -1.04718 0.00000 0.00000 0.00000 0.00000 -1.04719 D5 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D6 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D7 1.04721 0.00000 0.00000 0.00000 0.00000 1.04721 D8 -3.14158 0.00000 0.00000 0.00000 0.00000 -3.14158 D9 -1.04718 0.00000 0.00000 0.00000 -0.00001 -1.04719 Item Value Threshold Converged? Maximum Force 0.000000 0.000002 YES RMS Force 0.000000 0.000001 YES Maximum Displacement 0.000005 0.000006 YES RMS Displacement 0.000002 0.000004 YES Predicted change in Energy=-3.646599D-12 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) 107.876 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.876 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.023 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.876 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0227 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0228 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8738 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8739 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5973 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8739 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5975 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5974 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -179.9991 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -59.9992 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0009 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9991 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0008 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -179.9991 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0008 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -179.9992 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096517 -0.439229 0.843082 2 1 0 -1.096473 0.949798 -0.041210 3 1 0 -1.096464 -0.510535 -0.801995 4 1 0 1.241520 0.540910 -1.038231 5 1 0 1.241462 0.628691 0.987612 6 1 0 1.241473 -1.169632 0.050711 7 7 0 -0.731119 0.000007 -0.000029 8 5 0 0.936592 -0.000008 0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646623 0.000000 3 H 1.646622 1.646623 0.000000 4 H 3.156964 2.574383 2.574396 0.000000 5 H 2.574390 2.574398 3.156965 2.027744 0.000000 6 H 2.574400 3.156964 2.574387 2.027745 2.027745 7 N 1.018470 1.018470 1.018470 2.293848 2.293851 8 B 2.244369 2.244366 2.244368 1.209770 1.209769 6 7 8 6 H 0.000000 7 N 2.293850 0.000000 8 B 1.209770 1.667710 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 0.413421 -0.856078 2 1 0 -1.096490 -0.948098 0.070006 3 1 0 -1.096492 0.534675 0.786073 4 1 0 1.241476 -0.509127 1.054217 5 1 0 1.241480 -0.658415 -0.968024 6 1 0 1.241478 1.167542 -0.086191 7 7 0 -0.731126 0.000000 0.000000 8 5 0 0.936584 0.000000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4935963 17.5068871 17.5068841 ********************************************************************** 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 0.78884 0.80140 Alpha virt. eigenvalues -- 0.80140 0.88743 0.95665 0.95665 0.99967 Alpha virt. eigenvalues -- 1.18494 1.18494 1.44165 1.54917 1.54917 Alpha virt. eigenvalues -- 1.66103 1.76103 1.76103 2.00519 2.08660 Alpha virt. eigenvalues -- 2.18107 2.18108 2.27050 2.27050 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 3.16379 Alpha virt. eigenvalues -- 3.21912 3.21912 3.40201 3.40201 3.63699 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418940 -0.021357 -0.021357 0.003405 -0.001442 -0.001442 2 H -0.021357 0.418939 -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 0.766687 -0.020034 -0.020034 5 H -0.001442 -0.001442 0.003405 -0.020034 0.766687 -0.020034 6 H -0.001442 0.003405 -0.001442 -0.020034 -0.020034 0.766687 7 N 0.338532 0.338532 0.338533 -0.027571 -0.027571 -0.027571 8 B -0.017554 -0.017554 -0.017554 0.417381 0.417381 0.417381 7 8 1 H 0.338532 -0.017554 2 H 0.338532 -0.017554 3 H 0.338533 -0.017554 4 H -0.027571 0.417381 5 H -0.027571 0.417381 6 H -0.027571 0.417381 7 N 6.475569 0.182975 8 B 0.182975 3.582087 Mulliken charges: 1 1 H 0.302274 2 H 0.302274 3 H 0.302274 4 H -0.116950 5 H -0.116950 6 H -0.116950 7 N -0.591428 8 B 0.035457 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315393 8 B -0.315393 Electronic spatial extent (au): = 117.9162 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= -18.3851 YYY= -1.5528 ZZZ= -0.3490 XYY= -8.1062 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1062 YZZ= 1.5528 YYZ= 0.3490 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6762 YYYY= -34.2847 ZZZZ= -34.2847 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.7646 YYYZ= 0.0000 ZZZX= 0.1719 ZZZY= 0.0000 XXYY= -23.5140 XXZZ= -23.5140 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= -0.1719 ZZXY= -0.7646 N-N= 4.044274498984D+01 E-N=-2.729732221096D+02 KE= 8.236808754853D+01 1|1| IMPERIAL COLLEGE-CHWS-271|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|SW2711|24 -Jan-2014|0||# opt=vtight b3lyp/6-31g(d,p) geom=connectivity int=ultra fine||NH3BH3 optimisation||0,1|H,-1.096516566,-0.439228655,0.843082036 6|H,-1.096472693,0.9497975808,-0.0412097413|H,-1.0964642054,-0.5105352 364,-0.8019951429|H,1.2415196676,0.5409103191,-1.0382306297|H,1.241462 0075,0.6286911959,0.9876121681|H,1.2414728346,-1.169631881,0.050711124 2|N,-0.731118558,0.0000073031,-0.0000292398|B,0.9365915127,-0.00000762 65,0.0000224249||Version=EM64W-G09RevD.01|State=1-A|HF=-83.2246891|RMS D=5.280e-009|RMSF=3.100e-007|Dipole=-2.1892886,0.0000206,-0.0000673|Qu adrupole=-0.265205,0.1326037,0.1326013,0.0000064,-0.0000126,0.0000016| PG=C01 [X(B1H6N1)]||@ A COMPLEXITY IS MERELY A DISARRANGEMENT OF SIMPLICITIES. -- G. O. ABELL IN "EXPLORATION OF THE UNIVERSE" Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 24 12:07:09 2014.