Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 408. 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 16-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hhc16\All Things Lab\Gaussian 2\HHC_borazine_opt.chk Default route: MaxDisk=10GB ------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity pop=full ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(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=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------ Borazine opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.41923 0. H -2.29127 1.32287 0. H -2.09512 -1.20962 0. H 0. -2.64574 0. H 2.09512 -1.20962 0. H 2.29127 1.32287 0. N -1.22068 -0.70476 0. N 0. 1.40952 0. N 1.22068 -0.70476 0. B 0. -1.45101 0. B -1.25661 0.72551 0. B 1.25661 0.72551 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0097 estimate D2E/DX2 ! ! R2 R(2,11) 1.1947 estimate D2E/DX2 ! ! R3 R(3,7) 1.0097 estimate D2E/DX2 ! ! R4 R(4,10) 1.1947 estimate D2E/DX2 ! ! R5 R(5,9) 1.0097 estimate D2E/DX2 ! ! R6 R(6,12) 1.1947 estimate D2E/DX2 ! ! R7 R(7,10) 1.4307 estimate D2E/DX2 ! ! R8 R(7,11) 1.4307 estimate D2E/DX2 ! ! R9 R(8,11) 1.4307 estimate D2E/DX2 ! ! R10 R(8,12) 1.4307 estimate D2E/DX2 ! ! R11 R(9,10) 1.4307 estimate D2E/DX2 ! ! R12 R(9,12) 1.4307 estimate D2E/DX2 ! ! A1 A(3,7,10) 118.5608 estimate D2E/DX2 ! ! A2 A(3,7,11) 118.5608 estimate D2E/DX2 ! ! A3 A(10,7,11) 122.8785 estimate D2E/DX2 ! ! A4 A(1,8,11) 118.5608 estimate D2E/DX2 ! ! A5 A(1,8,12) 118.5608 estimate D2E/DX2 ! ! A6 A(11,8,12) 122.8785 estimate D2E/DX2 ! ! A7 A(5,9,10) 118.5608 estimate D2E/DX2 ! ! A8 A(5,9,12) 118.5608 estimate D2E/DX2 ! ! A9 A(10,9,12) 122.8785 estimate D2E/DX2 ! ! A10 A(4,10,7) 121.4392 estimate D2E/DX2 ! ! A11 A(4,10,9) 121.4392 estimate D2E/DX2 ! ! A12 A(7,10,9) 117.1215 estimate D2E/DX2 ! ! A13 A(2,11,7) 121.4392 estimate D2E/DX2 ! ! A14 A(2,11,8) 121.4392 estimate D2E/DX2 ! ! A15 A(7,11,8) 117.1215 estimate D2E/DX2 ! ! A16 A(6,12,8) 121.4392 estimate D2E/DX2 ! ! A17 A(6,12,9) 121.4392 estimate D2E/DX2 ! ! A18 A(8,12,9) 117.1215 estimate D2E/DX2 ! ! D1 D(3,7,10,4) 0.0 estimate D2E/DX2 ! ! D2 D(3,7,10,9) 180.0 estimate D2E/DX2 ! ! D3 D(11,7,10,4) 180.0 estimate D2E/DX2 ! ! D4 D(11,7,10,9) 0.0 estimate D2E/DX2 ! ! D5 D(3,7,11,2) 0.0 estimate D2E/DX2 ! ! D6 D(3,7,11,8) 180.0 estimate D2E/DX2 ! ! D7 D(10,7,11,2) 180.0 estimate D2E/DX2 ! ! D8 D(10,7,11,8) 0.0 estimate D2E/DX2 ! ! D9 D(1,8,11,2) 0.0 estimate D2E/DX2 ! ! D10 D(1,8,11,7) 180.0 estimate D2E/DX2 ! ! D11 D(12,8,11,2) 180.0 estimate D2E/DX2 ! ! D12 D(12,8,11,7) 0.0 estimate D2E/DX2 ! ! D13 D(1,8,12,6) 0.0 estimate D2E/DX2 ! ! D14 D(1,8,12,9) 180.0 estimate D2E/DX2 ! ! D15 D(11,8,12,6) 180.0 estimate D2E/DX2 ! ! D16 D(11,8,12,9) 0.0 estimate D2E/DX2 ! ! D17 D(5,9,10,4) 0.0 estimate D2E/DX2 ! ! D18 D(5,9,10,7) 180.0 estimate D2E/DX2 ! ! D19 D(12,9,10,4) 180.0 estimate D2E/DX2 ! ! D20 D(12,9,10,7) 0.0 estimate D2E/DX2 ! ! D21 D(5,9,12,6) 0.0 estimate D2E/DX2 ! ! D22 D(5,9,12,8) 180.0 estimate D2E/DX2 ! ! D23 D(10,9,12,6) 180.0 estimate D2E/DX2 ! ! D24 D(10,9,12,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 64 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419235 0.000000 2 1 0 -2.291274 1.322868 0.000000 3 1 0 -2.095119 -1.209617 0.000000 4 1 0 0.000000 -2.645735 0.000000 5 1 0 2.095119 -1.209617 0.000000 6 1 0 2.291274 1.322868 0.000000 7 7 0 -1.220678 -0.704759 0.000000 8 7 0 0.000000 1.409517 0.000000 9 7 0 1.220678 -0.704759 0.000000 10 5 0 0.000000 -1.451012 0.000000 11 5 0 -1.256613 0.725506 0.000000 12 5 0 1.256613 0.725506 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540070 0.000000 3 H 4.190237 2.540070 0.000000 4 H 5.064970 4.582548 2.540070 0.000000 5 H 4.190237 5.064970 4.190237 2.540070 0.000000 6 H 2.540070 4.582548 5.064970 4.582548 2.540070 7 N 3.354011 2.292912 1.009717 2.292912 3.354011 8 N 1.009717 2.292912 3.354011 4.055253 3.354011 9 N 3.354011 4.055253 3.354011 2.292912 1.009717 10 B 3.870246 3.597825 2.108979 1.194723 2.108979 11 B 2.108979 1.194723 2.108979 3.597825 3.870246 12 B 2.108979 3.597825 3.870246 3.597825 2.108979 6 7 8 9 10 6 H 0.000000 7 N 4.055253 0.000000 8 N 2.292912 2.441356 0.000000 9 N 2.292912 2.441356 2.441356 0.000000 10 B 3.597825 1.430716 2.860529 1.430716 0.000000 11 B 3.597825 1.430716 1.430716 2.860529 2.513226 12 B 1.194723 2.860529 1.430716 1.430716 2.513226 11 12 11 B 0.000000 12 B 2.513226 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.095119 -1.209617 0.000000 2 1 0 2.291274 1.322868 0.000000 3 1 0 0.000000 2.419235 0.000000 4 1 0 -2.291274 1.322868 0.000000 5 1 0 -2.095119 -1.209617 0.000000 6 1 0 0.000000 -2.645735 0.000000 7 7 0 0.000000 1.409517 0.000000 8 7 0 1.220678 -0.704759 0.000000 9 7 0 -1.220678 -0.704759 0.000000 10 5 0 -1.256613 0.725506 0.000000 11 5 0 1.256613 0.725506 0.000000 12 5 0 0.000000 -1.451012 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2682319 5.2682319 2.6341159 Standard basis: 6-31G(d,p) (6D, 7F) There are 52 symmetry adapted cartesian basis functions of A1 symmetry. There are 12 symmetry adapted cartesian basis functions of A2 symmetry. There are 38 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 52 symmetry adapted basis functions of A1 symmetry. There are 12 symmetry adapted basis functions of A2 symmetry. There are 38 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 120 basis functions, 210 primitive gaussians, 120 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 197.7408091216 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 120 RedAO= T EigKep= 5.88D-03 NBF= 52 12 38 18 NBsUse= 120 1.00D-06 EigRej= -1.00D+00 NBFU= 52 12 38 18 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A2") (A1') (E') (E') (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E") (E") (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=33473238. 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) = -242.684582034 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (E') (E') (A2') (A1') (A2") (E') (E') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (A2') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E") (E") (E') (E') (A1') (A2") (A1') (E') (E') (A2') (E') (E') (A1") (A1') (A2") (E") (E") (E') (E') (E") (E") (A1') (E') (E') (A1') (A2') (E') (E') (E') (E') (E") (E") (A2") (E') (E') (A1') (E") (E") (A2') (A2") (E') (E') (E") (E") (A1') (E') (E') (A2') (A1") (E') (E') (E") (E") (E') (E') (A2") (E') (E') (A1') (A2') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.31545 -14.31545 -14.31545 -6.74678 -6.74677 Alpha occ. eigenvalues -- -6.74677 -0.88849 -0.83510 -0.83510 -0.55130 Alpha occ. eigenvalues -- -0.52454 -0.52454 -0.43399 -0.43399 -0.43195 Alpha occ. eigenvalues -- -0.38653 -0.36127 -0.31996 -0.31996 -0.27589 Alpha occ. eigenvalues -- -0.27589 Alpha virt. eigenvalues -- 0.02422 0.02422 0.08954 0.11825 0.11825 Alpha virt. eigenvalues -- 0.12497 0.16909 0.19646 0.19646 0.24253 Alpha virt. eigenvalues -- 0.27185 0.27185 0.28713 0.34562 0.34562 Alpha virt. eigenvalues -- 0.42110 0.45490 0.45490 0.47914 0.47914 Alpha virt. eigenvalues -- 0.50078 0.55302 0.55302 0.63673 0.67005 Alpha virt. eigenvalues -- 0.76395 0.76395 0.79020 0.79020 0.83806 Alpha virt. eigenvalues -- 0.83806 0.87435 0.88028 0.88501 0.88917 Alpha virt. eigenvalues -- 0.88917 1.02092 1.07222 1.07222 1.09348 Alpha virt. eigenvalues -- 1.11092 1.12905 1.20956 1.20956 1.24711 Alpha virt. eigenvalues -- 1.24711 1.30855 1.30855 1.31039 1.42172 Alpha virt. eigenvalues -- 1.42172 1.49856 1.66263 1.74467 1.74467 Alpha virt. eigenvalues -- 1.80268 1.80268 1.84793 1.84793 1.91394 Alpha virt. eigenvalues -- 1.93284 1.93284 1.98919 2.14869 2.14869 Alpha virt. eigenvalues -- 2.29921 2.32529 2.33074 2.33074 2.34746 Alpha virt. eigenvalues -- 2.34746 2.35663 2.37691 2.37691 2.44120 Alpha virt. eigenvalues -- 2.47238 2.49622 2.49622 2.59841 2.59841 Alpha virt. eigenvalues -- 2.71125 2.71125 2.73532 2.90067 2.90067 Alpha virt. eigenvalues -- 2.90138 3.11340 3.14845 3.14845 3.15258 Alpha virt. eigenvalues -- 3.44229 3.44229 3.56579 3.62904 3.62904 Alpha virt. eigenvalues -- 4.02030 4.16617 4.16617 4.31301 Molecular Orbital Coefficients: 1 2 3 4 5 (E')--O (E')--O (A1')--O (A1')--O (E')--O Eigenvalues -- -14.31545 -14.31545 -14.31545 -6.74678 -6.74677 1 1 H 1S 0.00015 -0.00009 0.00014 -0.00023 -0.00002 2 2S -0.00027 0.00016 -0.00033 0.00026 -0.00040 3 3PX 0.00007 -0.00004 0.00003 -0.00021 0.00004 4 3PY -0.00004 0.00002 -0.00002 0.00012 -0.00034 5 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 2 H 1S 0.00001 0.00000 0.00001 -0.00061 0.00051 7 2S 0.00000 0.00000 0.00006 0.00411 0.00031 8 3PX 0.00001 0.00001 0.00002 0.00001 0.00010 9 3PY 0.00001 0.00000 0.00001 0.00001 0.00011 10 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 3 H 1S 0.00000 0.00017 0.00014 -0.00023 0.00000 12 2S 0.00000 -0.00031 -0.00033 0.00026 0.00000 13 3PX -0.00001 0.00000 0.00000 0.00000 -0.00056 14 3PY 0.00000 0.00009 0.00004 -0.00024 0.00000 15 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 4 H 1S -0.00001 0.00000 0.00001 -0.00061 -0.00051 17 2S 0.00000 0.00000 0.00006 0.00411 -0.00031 18 3PX 0.00001 -0.00001 -0.00002 -0.00001 0.00010 19 3PY -0.00001 0.00000 0.00001 0.00001 -0.00011 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 5 H 1S -0.00015 -0.00009 0.00014 -0.00023 0.00002 22 2S 0.00027 0.00016 -0.00033 0.00026 0.00040 23 3PX 0.00007 0.00004 -0.00003 0.00021 0.00004 24 3PY 0.00004 0.00002 -0.00002 0.00012 0.00034 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 6 H 1S 0.00000 -0.00001 0.00001 -0.00061 0.00000 27 2S 0.00000 0.00000 0.00006 0.00411 0.00000 28 3PX -0.00001 0.00000 0.00000 0.00000 -0.00009 29 3PY 0.00000 0.00001 -0.00002 -0.00002 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 N 1S 0.00000 0.81044 0.57308 -0.00007 0.00000 32 2S 0.00000 0.02840 0.02017 0.00097 0.00000 33 2PX 0.00000 0.00000 0.00000 0.00000 -0.00027 34 2PY 0.00000 0.00038 0.00025 -0.00038 0.00000 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 3S 0.00000 0.00368 0.00246 -0.00856 0.00000 37 3PX -0.00003 0.00000 0.00000 0.00000 0.00317 38 3PY 0.00000 -0.00011 0.00010 0.00492 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4XX 0.00000 -0.00705 -0.00501 0.00042 0.00000 41 4YY 0.00000 -0.00681 -0.00491 0.00006 0.00000 42 4ZZ 0.00000 -0.00693 -0.00486 0.00066 0.00000 43 4XY 0.00003 0.00000 0.00000 0.00000 0.00035 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.70187 -0.40522 0.57308 -0.00007 0.00025 47 2S 0.02460 -0.01420 0.02017 0.00097 0.00013 48 2PX 0.00028 -0.00016 0.00021 -0.00033 0.00003 49 2PY -0.00016 0.00009 -0.00012 0.00019 -0.00017 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 3S 0.00318 -0.00184 0.00246 -0.00856 -0.00103 52 3PX -0.00009 0.00004 0.00009 0.00426 0.00021 53 3PY 0.00004 -0.00005 -0.00005 -0.00246 0.00171 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 55 4XX -0.00594 0.00345 -0.00493 0.00015 0.00049 56 4YY -0.00607 0.00347 -0.00499 0.00033 0.00013 57 4ZZ -0.00600 0.00346 -0.00486 0.00066 -0.00004 58 4XY -0.00010 0.00007 -0.00005 0.00018 -0.00002 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 9 N 1S -0.70187 -0.40522 0.57308 -0.00007 -0.00025 62 2S -0.02460 -0.01420 0.02017 0.00097 -0.00013 63 2PX 0.00028 0.00016 -0.00021 0.00033 0.00003 64 2PY 0.00016 0.00009 -0.00012 0.00019 0.00017 65 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 3S -0.00318 -0.00184 0.00246 -0.00856 0.00103 67 3PX -0.00009 -0.00004 -0.00009 -0.00426 0.00021 68 3PY -0.00004 -0.00005 -0.00005 -0.00246 -0.00171 69 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 70 4XX 0.00594 0.00345 -0.00493 0.00015 -0.00049 71 4YY 0.00607 0.00347 -0.00499 0.00033 -0.00013 72 4ZZ 0.00600 0.00346 -0.00486 0.00066 0.00004 73 4XY -0.00010 -0.00007 0.00005 -0.00018 -0.00002 74 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 75 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 10 B 1S 0.00000 0.00000 0.00001 0.57325 0.70198 77 2S -0.00010 0.00006 0.00022 0.03277 0.03997 78 2PX -0.00001 0.00028 0.00025 0.00139 0.00105 79 2PY 0.00028 0.00032 -0.00015 -0.00080 -0.00054 80 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 81 3S 0.00041 -0.00024 -0.00054 -0.00460 -0.00844 82 3PX 0.00002 -0.00022 -0.00007 0.00490 -0.00198 83 3PY -0.00022 -0.00023 0.00004 -0.00283 0.00169 84 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 85 4XX 0.00002 0.00019 0.00011 -0.00456 -0.00672 86 4YY -0.00021 -0.00008 0.00021 -0.00478 -0.00603 87 4ZZ 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-0.00121 -0.00919 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00000 0.00000 0.00000 0.00001 0.00000 107 2S 0.00000 -0.00037 -0.00008 -0.00130 0.00000 108 2PX 0.00001 -0.00061 -0.00007 -0.00190 0.00000 109 2PY 0.00001 -0.00077 0.00016 -0.00180 0.00000 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.00021 111 3S 0.00001 0.00026 -0.00079 -0.00253 0.00000 112 3PX 0.00005 -0.00103 0.00000 -0.00556 0.00000 113 3PY 0.00010 0.00254 -0.00034 0.00402 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.00067 115 4XX 0.00000 -0.00006 0.00000 -0.00022 0.00000 116 4YY 0.00000 0.00016 0.00007 0.00059 0.00000 117 4ZZ 0.00000 0.00001 0.00000 0.00001 0.00000 118 4XY 0.00000 0.00003 0.00005 0.00021 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00005 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00004 96 97 98 99 100 96 3S 0.07622 97 3PX 0.00000 0.02302 98 3PY 0.00000 0.00000 0.02057 99 3PZ 0.00000 0.00000 0.00000 0.03348 100 4XX 0.00241 0.00000 0.00000 0.00000 0.00350 101 4YY 0.00014 0.00000 0.00000 0.00000 -0.00088 102 4ZZ -0.00307 0.00000 0.00000 0.00000 0.00000 103 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 104 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 12 B 1S 0.00001 0.00002 0.00013 0.00000 0.00000 107 2S 0.00026 0.00178 -0.00027 0.00000 0.00003 108 2PX -0.00087 0.00021 -0.00260 0.00000 0.00003 109 2PY -0.00244 0.00261 -0.00210 0.00000 0.00004 110 2PZ 0.00000 0.00000 0.00000 0.00067 0.00000 111 3S 0.00337 0.00030 -0.00002 0.00000 0.00013 112 3PX -0.00016 -0.00055 -0.00304 0.00000 0.00021 113 3PY 0.00044 -0.00110 0.00002 0.00000 -0.00042 114 3PZ 0.00000 0.00000 0.00000 0.00097 0.00000 115 4XX -0.00027 0.00013 -0.00029 0.00000 0.00000 116 4YY 0.00035 -0.00022 0.00035 0.00000 -0.00001 117 4ZZ 0.00003 -0.00010 0.00003 0.00000 0.00000 118 4XY -0.00001 0.00004 -0.00005 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00015 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00009 0.00000 101 102 103 104 105 101 4YY 0.00350 102 4ZZ -0.00014 0.00100 103 4XY 0.00000 0.00000 0.00347 104 4XZ 0.00000 0.00000 0.00000 0.00092 105 4YZ 0.00000 0.00000 0.00000 0.00000 0.00145 106 12 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 107 2S -0.00003 0.00001 0.00013 0.00000 0.00000 108 2PX -0.00002 0.00001 0.00017 0.00000 0.00000 109 2PY 0.00012 0.00000 0.00036 0.00000 0.00000 110 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00010 111 3S -0.00021 0.00003 0.00015 0.00000 0.00000 112 3PX -0.00044 0.00006 0.00001 0.00000 0.00000 113 3PY 0.00053 -0.00013 0.00006 0.00000 0.00000 114 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00027 115 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 116 4YY 0.00003 0.00000 0.00001 0.00000 0.00000 117 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 118 4XY 0.00004 0.00000 0.00003 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00001 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 106 107 108 109 110 106 12 B 1S 2.04689 107 2S -0.00228 0.20678 108 2PX 0.00000 0.00000 0.29942 109 2PY 0.00000 0.00000 0.00000 0.32145 110 2PZ 0.00000 0.00000 0.00000 0.00000 0.10986 111 3S -0.01752 0.09220 0.00000 0.00000 0.00000 112 3PX 0.00000 0.00000 0.03721 0.00000 0.00000 113 3PY 0.00000 0.00000 0.00000 0.02550 0.00000 114 3PZ 0.00000 0.00000 0.00000 0.00000 0.03778 115 4XX -0.00187 0.00396 0.00000 0.00000 0.00000 116 4YY -0.00188 0.00186 0.00000 0.00000 0.00000 117 4ZZ -0.00121 -0.00919 0.00000 0.00000 0.00000 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3S 0.07622 112 3PX 0.00000 0.01935 113 3PY 0.00000 0.00000 0.02424 114 3PZ 0.00000 0.00000 0.00000 0.03348 115 4XX -0.00100 0.00000 0.00000 0.00000 0.00280 116 4YY 0.00355 0.00000 0.00000 0.00000 -0.00065 117 4ZZ -0.00307 0.00000 0.00000 0.00000 -0.00021 118 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4YY 0.00281 117 4ZZ 0.00007 0.00100 118 4XY 0.00000 0.00000 0.00440 119 4XZ 0.00000 0.00000 0.00000 0.00171 120 4YZ 0.00000 0.00000 0.00000 0.00000 0.00066 Gross orbital populations: 1 1 1 H 1S 0.52088 2 2S 0.20148 3 3PX 0.01221 4 3PY 0.00807 5 3PZ 0.00700 6 2 H 1S 0.52882 7 2S 0.55178 8 3PX 0.00395 9 3PY 0.00160 10 3PZ 0.00052 11 3 H 1S 0.52088 12 2S 0.20148 13 3PX 0.00600 14 3PY 0.01428 15 3PZ 0.00700 16 4 H 1S 0.52882 17 2S 0.55178 18 3PX 0.00395 19 3PY 0.00160 20 3PZ 0.00052 21 5 H 1S 0.52088 22 2S 0.20148 23 3PX 0.01221 24 3PY 0.00807 25 3PZ 0.00700 26 6 H 1S 0.52882 27 2S 0.55178 28 3PX 0.00042 29 3PY 0.00513 30 3PZ 0.00052 31 7 N 1S 1.99164 32 2S 0.77181 33 2PX 0.88742 34 2PY 0.80676 35 2PZ 0.86380 36 3S 0.79868 37 3PX 0.33534 38 3PY 0.35004 39 3PZ 0.68630 40 4XX -0.00295 41 4YY -0.00372 42 4ZZ -0.01870 43 4XY 0.00303 44 4XZ 0.00113 45 4YZ 0.00056 46 8 N 1S 1.99164 47 2S 0.77181 48 2PX 0.82692 49 2PY 0.86725 50 2PZ 0.86380 51 3S 0.79868 52 3PX 0.34637 53 3PY 0.33902 54 3PZ 0.68630 55 4XX -0.00543 56 4YY -0.00505 57 4ZZ -0.01870 58 4XY 0.00683 59 4XZ 0.00070 60 4YZ 0.00099 61 9 N 1S 1.99164 62 2S 0.77181 63 2PX 0.82692 64 2PY 0.86725 65 2PZ 0.86380 66 3S 0.79868 67 3PX 0.34637 68 3PY 0.33902 69 3PZ 0.68630 70 4XX -0.00543 71 4YY -0.00505 72 4ZZ -0.01870 73 4XY 0.00683 74 4XZ 0.00070 75 4YZ 0.00099 76 10 B 1S 1.99177 77 2S 0.54679 78 2PX 0.63451 79 2PY 0.61130 80 2PZ 0.25162 81 3S 0.24546 82 3PX 0.09910 83 3PY 0.05926 84 3PZ 0.16727 85 4XX 0.02596 86 4YY 0.02926 87 4ZZ -0.02133 88 4XY 0.02978 89 4XZ 0.00820 90 4YZ 0.01361 91 11 B 1S 1.99177 92 2S 0.54679 93 2PX 0.63451 94 2PY 0.61130 95 2PZ 0.25162 96 3S 0.24546 97 3PX 0.09910 98 3PY 0.05926 99 3PZ 0.16727 100 4XX 0.02596 101 4YY 0.02926 102 4ZZ -0.02133 103 4XY 0.02978 104 4XZ 0.00820 105 4YZ 0.01361 106 12 B 1S 1.99177 107 2S 0.54679 108 2PX 0.59969 109 2PY 0.64612 110 2PZ 0.25162 111 3S 0.24546 112 3PX 0.03933 113 3PY 0.11902 114 3PZ 0.16727 115 4XX 0.02927 116 4YY 0.02267 117 4ZZ -0.02133 118 4XY 0.03306 119 4XZ 0.01631 120 4YZ 0.00549 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.455309 -0.003444 -0.000107 0.000008 -0.000107 -0.003444 2 H -0.003444 0.779547 -0.003444 -0.000098 0.000008 -0.000098 3 H -0.000107 -0.003444 0.455309 -0.003444 -0.000107 0.000008 4 H 0.000008 -0.000098 -0.003444 0.779547 -0.003444 -0.000098 5 H -0.000107 0.000008 -0.000107 -0.003444 0.455309 -0.003444 6 H -0.003444 -0.000098 0.000008 -0.000098 -0.003444 0.779547 7 N 0.002242 -0.037333 0.356182 -0.037333 0.002242 -0.000062 8 N 0.356182 -0.037333 0.002242 -0.000062 0.002242 -0.037333 9 N 0.002242 -0.000062 0.002242 -0.037333 0.356182 -0.037333 10 B 0.000833 0.002907 -0.030039 0.383124 -0.030039 0.002907 11 B -0.030039 0.383124 -0.030039 0.002907 0.000833 0.002907 12 B -0.030039 0.002907 0.000833 0.002907 -0.030039 0.383124 7 8 9 10 11 12 1 H 0.002242 0.356182 0.002242 0.000833 -0.030039 -0.030039 2 H -0.037333 -0.037333 -0.000062 0.002907 0.383124 0.002907 3 H 0.356182 0.002242 0.002242 -0.030039 -0.030039 0.000833 4 H -0.037333 -0.000062 -0.037333 0.383124 0.002907 0.002907 5 H 0.002242 0.002242 0.356182 -0.030039 0.000833 -0.030039 6 H -0.000062 -0.037333 -0.037333 0.002907 0.002907 0.383124 7 N 6.335152 -0.026637 -0.026637 0.460179 0.460179 -0.017039 8 N -0.026637 6.335152 -0.026637 -0.017039 0.460179 0.460179 9 N -0.026637 -0.026637 6.335152 0.460179 -0.017039 0.460179 10 B 0.460179 -0.017039 0.460179 3.477617 -0.009037 -0.009037 11 B 0.460179 0.460179 -0.017039 -0.009037 3.477617 -0.009037 12 B -0.017039 0.460179 0.460179 -0.009037 -0.009037 3.477617 Mulliken charges: 1 1 H 0.250367 2 H -0.086678 3 H 0.250367 4 H -0.086678 5 H 0.250367 6 H -0.086678 7 N -0.471136 8 N -0.471136 9 N -0.471136 10 B 0.307447 11 B 0.307447 12 B 0.307447 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N -0.220769 8 N -0.220769 9 N -0.220769 10 B 0.220769 11 B 0.220769 12 B 0.220769 Electronic spatial extent (au): = 476.2665 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -33.2415 YY= -33.2415 ZZ= -36.8210 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1932 YY= 1.1932 ZZ= -2.3863 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 14.3875 ZZZ= 0.0000 XYY= 0.0000 XXY= -14.3875 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -303.8537 YYYY= -303.8537 ZZZZ= -36.6043 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -101.2846 XXZZ= -61.7534 YYZZ= -61.7534 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.977408091216D+02 E-N=-9.594845601829D+02 KE= 2.403798875958D+02 Symmetry A1 KE= 1.512552913858D+02 Symmetry A2 KE= 2.950859251454D+00 Symmetry B1 KE= 8.093660495887D+01 Symmetry B2 KE= 5.237131999602D+00 Orbital energies and kinetic energies (alpha): 1 2 1 (E')--O -14.315453 21.954833 2 (E')--O -14.315453 21.954833 3 (A1')--O -14.315450 21.954765 4 (A1')--O -6.746782 10.796646 5 (E')--O -6.746774 10.794923 6 (E')--O -6.746774 10.794923 7 (A1')--O -0.888485 1.824974 8 (E')--O -0.835103 1.979167 9 (E')--O -0.835103 1.979167 10 (A1')--O -0.551297 1.276477 11 (E')--O -0.524539 1.472938 12 (E')--O -0.524539 1.472938 13 (E')--O -0.433990 1.481233 14 (E')--O -0.433990 1.481233 15 (A2')--O -0.431950 1.596519 16 (A1')--O -0.386528 0.902999 17 (A2")--O -0.361269 1.143136 18 (E')--O -0.319963 1.188688 19 (E')--O -0.319963 1.188688 20 (E")--O -0.275886 1.475430 21 (E")--O -0.275886 1.475430 22 (E")--V 0.024218 1.052936 23 (E")--V 0.024218 1.052936 24 (A1')--V 0.089545 1.039957 25 (E')--V 0.118245 1.085584 26 (E')--V 0.118245 1.085584 27 (A2")--V 0.124967 1.392539 28 (A1')--V 0.169090 1.091920 29 (E')--V 0.196464 1.111814 30 (E')--V 0.196464 1.111814 31 (A2')--V 0.242526 0.752776 32 (E')--V 0.271848 1.069753 33 (E')--V 0.271848 1.069753 34 (A1')--V 0.287126 1.027325 35 (E')--V 0.345620 1.607900 36 (E')--V 0.345620 1.607900 37 (A2")--V 0.421105 1.588602 38 (E')--V 0.454899 1.253527 39 (E')--V 0.454899 1.253527 40 (E")--V 0.479140 1.517032 41 (E")--V 0.479140 1.517032 42 (A1')--V 0.500780 1.391179 43 (E')--V 0.553018 2.132933 44 (E')--V 0.553018 2.132933 45 (A1')--V 0.636732 3.007480 46 (A2')--V 0.670054 2.913674 47 (E')--V 0.763953 2.073501 48 (E')--V 0.763953 2.073501 49 (E")--V 0.790197 2.857786 50 (E")--V 0.790197 2.857786 51 (E')--V 0.838064 2.552314 52 (E')--V 0.838064 2.552314 53 (A1')--V 0.874348 1.930170 54 (A2")--V 0.880276 2.876419 55 (A1')--V 0.885012 2.843439 56 (E')--V 0.889174 2.602130 57 (E')--V 0.889174 2.602130 58 (A2')--V 1.020917 2.261574 59 (E')--V 1.072221 2.407020 60 (E')--V 1.072221 2.407020 61 (A1")--V 1.093480 2.039129 62 (A1')--V 1.110917 2.632647 63 (A2")--V 1.129053 2.032585 64 (E")--V 1.209556 2.101089 65 (E")--V 1.209556 2.101089 66 (E')--V 1.247105 2.313094 67 (E')--V 1.247105 2.313094 68 (E")--V 1.308551 2.291337 69 (E")--V 1.308551 2.291337 70 (A1')--V 1.310389 2.176745 71 (E')--V 1.421722 2.745373 72 (E')--V 1.421722 2.745373 73 (A1')--V 1.498561 2.514605 74 (A2')--V 1.662632 3.325389 75 (E')--V 1.744671 3.159838 76 (E')--V 1.744671 3.159838 77 (E')--V 1.802683 3.023468 78 (E')--V 1.802683 3.023468 79 (E")--V 1.847928 2.817942 80 (E")--V 1.847928 2.817942 81 (A2")--V 1.913940 2.886385 82 (E')--V 1.932841 3.310268 83 (E')--V 1.932841 3.310268 84 (A1')--V 1.989187 3.270534 85 (E")--V 2.148692 3.311157 86 (E")--V 2.148692 3.311157 87 (A2')--V 2.299213 3.603866 88 (A2")--V 2.325288 3.124257 89 (E')--V 2.330743 3.548004 90 (E')--V 2.330743 3.548004 91 (E")--V 2.347459 3.141427 92 (E")--V 2.347459 3.141427 93 (A1')--V 2.356634 3.796504 94 (E')--V 2.376912 3.711583 95 (E')--V 2.376912 3.711583 96 (A2')--V 2.441196 3.419890 97 (A1")--V 2.472378 3.627263 98 (E')--V 2.496216 3.784303 99 (E')--V 2.496216 3.784303 100 (E")--V 2.598410 3.553923 101 (E")--V 2.598410 3.553923 102 (E')--V 2.711252 4.140217 103 (E')--V 2.711252 4.140217 104 (A2")--V 2.735323 3.729333 105 (E')--V 2.900670 4.501219 106 (E')--V 2.900670 4.501219 107 (A1')--V 2.901381 4.661299 108 (A2')--V 3.113404 4.564004 109 (E')--V 3.148445 4.609773 110 (E')--V 3.148445 4.609773 111 (A1')--V 3.152576 5.005922 112 (E')--V 3.442289 5.692617 113 (E')--V 3.442289 5.692617 114 (A1')--V 3.565786 6.697720 115 (E')--V 3.629038 7.638017 116 (E')--V 3.629038 7.638017 117 (A1')--V 4.020299 7.867270 118 (E')--V 4.166170 9.795050 119 (E')--V 4.166170 9.795050 120 (A1')--V 4.313013 8.870332 Total kinetic energy from orbitals= 2.403798875958D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000000 -0.000008695 0.000000000 2 1 -0.000162095 0.000093586 0.000000000 3 1 0.000007530 0.000004347 0.000000000 4 1 0.000000000 -0.000187171 0.000000000 5 1 -0.000007530 0.000004347 0.000000000 6 1 0.000162095 0.000093586 0.000000000 7 7 0.000037651 0.000021738 0.000000000 8 7 0.000000000 -0.000043476 0.000000000 9 7 -0.000037651 0.000021738 0.000000000 10 5 0.000000000 0.000339219 0.000000000 11 5 0.000293772 -0.000169610 0.000000000 12 5 -0.000293772 -0.000169610 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000339219 RMS 0.000112572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000187171 RMS 0.000056728 Search for a local minimum. Step number 1 out of a maximum of 64 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 --- 0.01815 0.01815 0.01815 0.01815 0.01815 Eigenvalues --- 0.01815 0.01815 0.01815 0.01815 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.22000 0.22000 0.22000 0.25054 0.25054 Eigenvalues --- 0.25054 0.37670 0.37670 0.40887 0.40887 Eigenvalues --- 0.40887 0.40887 0.46020 0.46020 0.46020 RFO step: Lambda=-5.97968853D-07 EMin= 1.81476775D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013737 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.23D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90809 -0.00001 0.00000 -0.00002 -0.00002 1.90807 R2 2.25770 0.00019 0.00000 0.00075 0.00075 2.25845 R3 1.90809 -0.00001 0.00000 -0.00002 -0.00002 1.90807 R4 2.25770 0.00019 0.00000 0.00075 0.00075 2.25845 R5 1.90809 -0.00001 0.00000 -0.00002 -0.00002 1.90807 R6 2.25770 0.00019 0.00000 0.00075 0.00075 2.25845 R7 2.70366 -0.00010 0.00000 -0.00025 -0.00025 2.70341 R8 2.70366 -0.00010 0.00000 -0.00025 -0.00025 2.70341 R9 2.70366 -0.00010 0.00000 -0.00025 -0.00025 2.70341 R10 2.70366 -0.00010 0.00000 -0.00025 -0.00025 2.70341 R11 2.70366 -0.00010 0.00000 -0.00025 -0.00025 2.70341 R12 2.70366 -0.00010 0.00000 -0.00025 -0.00025 2.70341 A1 2.06928 0.00001 0.00000 0.00005 0.00005 2.06933 A2 2.06928 0.00001 0.00000 0.00005 0.00005 2.06933 A3 2.14463 -0.00002 0.00000 -0.00011 -0.00011 2.14453 A4 2.06928 0.00001 0.00000 0.00005 0.00005 2.06933 A5 2.06928 0.00001 0.00000 0.00005 0.00005 2.06933 A6 2.14463 -0.00002 0.00000 -0.00011 -0.00011 2.14453 A7 2.06928 0.00001 0.00000 0.00005 0.00005 2.06933 A8 2.06928 0.00001 0.00000 0.00005 0.00005 2.06933 A9 2.14463 -0.00002 0.00000 -0.00011 -0.00011 2.14453 A10 2.11951 -0.00001 0.00000 -0.00005 -0.00005 2.11946 A11 2.11951 -0.00001 0.00000 -0.00005 -0.00005 2.11946 A12 2.04416 0.00002 0.00000 0.00011 0.00011 2.04426 A13 2.11951 -0.00001 0.00000 -0.00005 -0.00005 2.11946 A14 2.11951 -0.00001 0.00000 -0.00005 -0.00005 2.11946 A15 2.04416 0.00002 0.00000 0.00011 0.00011 2.04426 A16 2.11951 -0.00001 0.00000 -0.00005 -0.00005 2.11946 A17 2.11951 -0.00001 0.00000 -0.00005 -0.00005 2.11946 A18 2.04416 0.00002 0.00000 0.00011 0.00011 2.04426 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.000412 0.001800 YES RMS Displacement 0.000137 0.001200 YES Predicted change in Energy=-2.989844D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0097 -DE/DX = 0.0 ! ! R2 R(2,11) 1.1947 -DE/DX = 0.0002 ! ! R3 R(3,7) 1.0097 -DE/DX = 0.0 ! ! R4 R(4,10) 1.1947 -DE/DX = 0.0002 ! ! R5 R(5,9) 1.0097 -DE/DX = 0.0 ! ! R6 R(6,12) 1.1947 -DE/DX = 0.0002 ! ! R7 R(7,10) 1.4307 -DE/DX = -0.0001 ! ! R8 R(7,11) 1.4307 -DE/DX = -0.0001 ! ! R9 R(8,11) 1.4307 -DE/DX = -0.0001 ! ! R10 R(8,12) 1.4307 -DE/DX = -0.0001 ! ! R11 R(9,10) 1.4307 -DE/DX = -0.0001 ! ! R12 R(9,12) 1.4307 -DE/DX = -0.0001 ! ! A1 A(3,7,10) 118.5608 -DE/DX = 0.0 ! ! A2 A(3,7,11) 118.5608 -DE/DX = 0.0 ! ! A3 A(10,7,11) 122.8785 -DE/DX = 0.0 ! ! A4 A(1,8,11) 118.5608 -DE/DX = 0.0 ! ! A5 A(1,8,12) 118.5608 -DE/DX = 0.0 ! ! A6 A(11,8,12) 122.8785 -DE/DX = 0.0 ! ! A7 A(5,9,10) 118.5608 -DE/DX = 0.0 ! ! A8 A(5,9,12) 118.5608 -DE/DX = 0.0 ! ! A9 A(10,9,12) 122.8785 -DE/DX = 0.0 ! ! A10 A(4,10,7) 121.4392 -DE/DX = 0.0 ! ! A11 A(4,10,9) 121.4392 -DE/DX = 0.0 ! ! A12 A(7,10,9) 117.1215 -DE/DX = 0.0 ! ! A13 A(2,11,7) 121.4392 -DE/DX = 0.0 ! ! A14 A(2,11,8) 121.4392 -DE/DX = 0.0 ! ! A15 A(7,11,8) 117.1215 -DE/DX = 0.0 ! ! A16 A(6,12,8) 121.4392 -DE/DX = 0.0 ! ! A17 A(6,12,9) 121.4392 -DE/DX = 0.0 ! ! A18 A(8,12,9) 117.1215 -DE/DX = 0.0 ! ! D1 D(3,7,10,4) 0.0 -DE/DX = 0.0 ! ! D2 D(3,7,10,9) 180.0 -DE/DX = 0.0 ! ! D3 D(11,7,10,4) 180.0 -DE/DX = 0.0 ! ! D4 D(11,7,10,9) 0.0 -DE/DX = 0.0 ! ! D5 D(3,7,11,2) 0.0 -DE/DX = 0.0 ! ! D6 D(3,7,11,8) 180.0 -DE/DX = 0.0 ! ! D7 D(10,7,11,2) 180.0 -DE/DX = 0.0 ! ! D8 D(10,7,11,8) 0.0 -DE/DX = 0.0 ! ! D9 D(1,8,11,2) 0.0 -DE/DX = 0.0 ! ! D10 D(1,8,11,7) 180.0 -DE/DX = 0.0 ! ! D11 D(12,8,11,2) 180.0 -DE/DX = 0.0 ! ! D12 D(12,8,11,7) 0.0 -DE/DX = 0.0 ! ! D13 D(1,8,12,6) 0.0 -DE/DX = 0.0 ! ! D14 D(1,8,12,9) 180.0 -DE/DX = 0.0 ! ! D15 D(11,8,12,6) 180.0 -DE/DX = 0.0 ! ! D16 D(11,8,12,9) 0.0 -DE/DX = 0.0 ! ! D17 D(5,9,10,4) 0.0 -DE/DX = 0.0 ! ! D18 D(5,9,10,7) 180.0 -DE/DX = 0.0 ! ! D19 D(12,9,10,4) 180.0 -DE/DX = 0.0 ! ! D20 D(12,9,10,7) 0.0 -DE/DX = 0.0 ! ! D21 D(5,9,12,6) 0.0 -DE/DX = 0.0 ! ! D22 D(5,9,12,8) 180.0 -DE/DX = 0.0 ! ! D23 D(10,9,12,6) 180.0 -DE/DX = 0.0 ! ! D24 D(10,9,12,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.419235 0.000000 2 1 0 -2.291274 1.322868 0.000000 3 1 0 -2.095119 -1.209617 0.000000 4 1 0 0.000000 -2.645735 0.000000 5 1 0 2.095119 -1.209617 0.000000 6 1 0 2.291274 1.322868 0.000000 7 7 0 -1.220678 -0.704759 0.000000 8 7 0 0.000000 1.409517 0.000000 9 7 0 1.220678 -0.704759 0.000000 10 5 0 0.000000 -1.451012 0.000000 11 5 0 -1.256613 0.725506 0.000000 12 5 0 1.256613 0.725506 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.540070 0.000000 3 H 4.190237 2.540070 0.000000 4 H 5.064970 4.582548 2.540070 0.000000 5 H 4.190237 5.064970 4.190237 2.540070 0.000000 6 H 2.540070 4.582548 5.064970 4.582548 2.540070 7 N 3.354011 2.292912 1.009717 2.292912 3.354011 8 N 1.009717 2.292912 3.354011 4.055253 3.354011 9 N 3.354011 4.055253 3.354011 2.292912 1.009717 10 B 3.870246 3.597825 2.108979 1.194723 2.108979 11 B 2.108979 1.194723 2.108979 3.597825 3.870246 12 B 2.108979 3.597825 3.870246 3.597825 2.108979 6 7 8 9 10 6 H 0.000000 7 N 4.055253 0.000000 8 N 2.292912 2.441356 0.000000 9 N 2.292912 2.441356 2.441356 0.000000 10 B 3.597825 1.430716 2.860529 1.430716 0.000000 11 B 3.597825 1.430716 1.430716 2.860529 2.513226 12 B 1.194723 2.860529 1.430716 1.430716 2.513226 11 12 11 B 0.000000 12 B 2.513226 0.000000 Stoichiometry B3H6N3 Framework group D3H[3C2(HB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 2.095119 -1.209617 0.000000 2 1 0 2.291274 1.322868 0.000000 3 1 0 0.000000 2.419235 0.000000 4 1 0 -2.291274 1.322868 0.000000 5 1 0 -2.095119 -1.209617 0.000000 6 1 0 0.000000 -2.645735 0.000000 7 7 0 0.000000 1.409517 0.000000 8 7 0 1.220678 -0.704759 0.000000 9 7 0 -1.220678 -0.704759 0.000000 10 5 0 -1.256613 0.725506 0.000000 11 5 0 1.256613 0.725506 0.000000 12 5 0 0.000000 -1.451012 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2682319 5.2682319 2.6341159 1|1| IMPERIAL COLLEGE-CHWS-275|FOpt|RB3LYP|6-31G(d,p)|B3H6N3|HHC16|16- May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity pop=full||Borazin e opt||0,1|H,0.000000006,2.41923469,0.|H,-2.2912739196,1.3228676207,0. |H,-2.0951187033,-1.2096173416,0.|H,-0.0000000066,-2.6457352335,0.|H,2 .0951186973,-1.209617352,0.|H,2.2912739262,1.3228676093,0.|N,-1.220677 8919,-0.7047587066,0.|N,0.0000000035,1.4095174158,0.|N,1.2206778884,-0 .7047587127,0.|B,-0.0000000036,-1.45101176,0.|B,-1.2566130425,0.725505 8813,0.|B,1.2566130461,0.7255058751,0.||Version=EM64W-G09RevD.01|State =1-A1'|HF=-242.684582|RMSD=2.286e-009|RMSF=1.126e-004|Dipole=0.,0.,0.| Quadrupole=0.8870907,0.8870907,-1.7741814,0.,0.,0.|PG=D03H [3C2(H1B1.N 1H1)]||@ THERE IS NOTHING NOBLE IN BEING SUPERIOR TO SOME OTHER MAN. TRUE NOBILITY IS BEING SUPERIOR TO YOUR FORMER SELF. -- HINDU PROVERB Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 16 17:15:47 2018.