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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 B.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, 2010. ****************************************** Gaussian 09: IA32W-G09RevB.01 12-Aug-2010 11-Mar-2011 ****************************************** %chk=F:\Computational Lab\3rdyearlab\Mini Project\Bborazine.chk ------------------------------------- # opt b3lyp/lanl2mb geom=connectivity ------------------------------------- 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=6,6=2,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=6,6=2,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- Initial optimisation of B-borazine ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 0. 2.49463 0. H -2.16042 -1.24732 0. H 2.16042 -1.24732 0. B 1.20806 0.69747 0. B -1.20806 0.69747 0. B 0. -1.39494 0. N -1.20822 -0.69757 0. N 1.20822 -0.69757 0. N 0. 1.39514 0. Cl -2.82761 1.63252 0. Cl 0. -3.26504 0. Cl 2.82761 1.63252 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.0995 estimate D2E/DX2 ! ! R2 R(2,7) 1.0995 estimate D2E/DX2 ! ! R3 R(3,8) 1.0995 estimate D2E/DX2 ! ! R4 R(4,8) 1.395 estimate D2E/DX2 ! ! R5 R(4,9) 1.395 estimate D2E/DX2 ! ! R6 R(4,12) 1.8701 estimate D2E/DX2 ! ! R7 R(5,7) 1.395 estimate D2E/DX2 ! ! R8 R(5,9) 1.395 estimate D2E/DX2 ! ! R9 R(5,10) 1.8701 estimate D2E/DX2 ! ! R10 R(6,7) 1.395 estimate D2E/DX2 ! ! R11 R(6,8) 1.395 estimate D2E/DX2 ! ! R12 R(6,11) 1.8701 estimate D2E/DX2 ! ! A1 A(8,4,9) 120.0139 estimate D2E/DX2 ! ! A2 A(8,4,12) 119.9931 estimate D2E/DX2 ! ! A3 A(9,4,12) 119.9931 estimate D2E/DX2 ! ! A4 A(7,5,9) 120.0139 estimate D2E/DX2 ! ! A5 A(7,5,10) 119.9931 estimate D2E/DX2 ! ! A6 A(9,5,10) 119.9931 estimate D2E/DX2 ! ! A7 A(7,6,8) 120.0139 estimate D2E/DX2 ! ! A8 A(7,6,11) 119.9931 estimate D2E/DX2 ! ! A9 A(8,6,11) 119.9931 estimate D2E/DX2 ! ! A10 A(2,7,5) 120.0069 estimate D2E/DX2 ! ! A11 A(2,7,6) 120.0069 estimate D2E/DX2 ! ! A12 A(5,7,6) 119.9861 estimate D2E/DX2 ! ! A13 A(3,8,4) 120.0069 estimate D2E/DX2 ! ! A14 A(3,8,6) 120.0069 estimate D2E/DX2 ! ! A15 A(4,8,6) 119.9861 estimate D2E/DX2 ! ! A16 A(1,9,4) 120.0069 estimate D2E/DX2 ! ! A17 A(1,9,5) 120.0069 estimate D2E/DX2 ! ! A18 A(4,9,5) 119.9861 estimate D2E/DX2 ! ! D1 D(9,4,8,3) 180.0 estimate D2E/DX2 ! ! D2 D(9,4,8,6) 0.0 estimate D2E/DX2 ! ! D3 D(12,4,8,3) 0.0 estimate D2E/DX2 ! ! D4 D(12,4,8,6) 180.0 estimate D2E/DX2 ! ! D5 D(8,4,9,1) 180.0 estimate D2E/DX2 ! ! D6 D(8,4,9,5) 0.0 estimate D2E/DX2 ! ! D7 D(12,4,9,1) 0.0 estimate D2E/DX2 ! ! D8 D(12,4,9,5) 180.0 estimate D2E/DX2 ! ! D9 D(9,5,7,2) 180.0 estimate D2E/DX2 ! ! D10 D(9,5,7,6) 0.0 estimate D2E/DX2 ! ! D11 D(10,5,7,2) 0.0 estimate D2E/DX2 ! ! D12 D(10,5,7,6) 180.0 estimate D2E/DX2 ! ! D13 D(7,5,9,1) 180.0 estimate D2E/DX2 ! ! D14 D(7,5,9,4) 0.0 estimate D2E/DX2 ! ! D15 D(10,5,9,1) 0.0 estimate D2E/DX2 ! ! D16 D(10,5,9,4) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,7,2) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,7,5) 0.0 estimate D2E/DX2 ! ! D19 D(11,6,7,2) 0.0 estimate D2E/DX2 ! ! D20 D(11,6,7,5) 180.0 estimate D2E/DX2 ! ! D21 D(7,6,8,3) 180.0 estimate D2E/DX2 ! ! D22 D(7,6,8,4) 0.0 estimate D2E/DX2 ! ! D23 D(11,6,8,3) 0.0 estimate D2E/DX2 ! ! D24 D(11,6,8,4) 180.0 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 2.494633 0.000000 2 1 0 -2.160415 -1.247316 0.000000 3 1 0 2.160415 -1.247316 0.000000 4 5 0 1.208055 0.697471 0.000000 5 5 0 -1.208055 0.697471 0.000000 6 5 0 0.000000 -1.394942 0.000000 7 7 0 -1.208225 -0.697569 0.000000 8 7 0 1.208225 -0.697569 0.000000 9 7 0 0.000000 1.395138 0.000000 10 17 0 -2.827609 1.632521 0.000000 11 17 0 0.000000 -3.265042 0.000000 12 17 0 2.827609 1.632521 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.320831 0.000000 3 H 4.320831 4.320831 0.000000 4 B 2.165453 3.889575 2.165453 0.000000 5 B 2.165453 2.165453 3.889575 2.416111 0.000000 6 B 3.889575 2.165453 2.165453 2.416111 2.416111 7 N 3.413203 1.099495 3.413203 2.790080 1.395040 8 N 3.413203 3.413203 1.099495 1.395040 2.790080 9 N 1.099495 3.413203 3.413203 1.395040 1.395040 10 Cl 2.956114 2.956114 5.759675 4.142573 1.870100 11 Cl 5.759675 2.956114 2.956114 4.142573 4.142573 12 Cl 2.956114 5.759675 2.956114 1.870100 4.142573 6 7 8 9 10 6 B 0.000000 7 N 1.395040 0.000000 8 N 1.395040 2.416449 0.000000 9 N 2.790080 2.416449 2.416449 0.000000 10 Cl 4.142573 2.837556 4.660180 2.837556 0.000000 11 Cl 1.870100 2.837556 2.837556 4.660180 5.655218 12 Cl 4.142573 4.660180 2.837556 2.837556 5.655218 11 12 11 Cl 0.000000 12 Cl 5.655218 0.000000 Stoichiometry B3Cl3H3N3 Framework group D3H[3C2(HN.BCl)] 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 2.160415 1.247316 0.000000 2 1 0 0.000000 -2.494633 0.000000 3 1 0 -2.160415 1.247316 0.000000 4 5 0 0.000000 1.394942 0.000000 5 5 0 1.208055 -0.697471 0.000000 6 5 0 -1.208055 -0.697471 0.000000 7 7 0 0.000000 -1.395138 0.000000 8 7 0 -1.208225 0.697569 0.000000 9 7 0 1.208225 0.697569 0.000000 10 17 0 2.827609 -1.632521 0.000000 11 17 0 -2.827609 -1.632521 0.000000 12 17 0 0.000000 3.265042 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7876813 0.7876813 0.3938406 Standard basis: LANL2MB (5D, 7F) There are 21 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions, 135 primitive gaussians, 45 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 325.8104042673 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 2079 LenC2= 232 LenP2D= 1773. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 45 RedAO= T NBF= 21 3 15 6 NBsUse= 45 1.00D-06 NBFU= 21 3 15 6 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-01 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (A2') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2") (E") (E") (A2') Virtual (E") (E") (A1') (A2") (E') (E') (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') The electronic state of the initial guess is 1-A1'. 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. Keep R1 ints in memory in canonical form, NReq=1518845. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -282.780463151 A.U. after 11 cycles Convg = 0.6812D-08 -V/T = 2.1286 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (A2') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2") (A2') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.24148 -14.24127 -14.24127 -6.71663 -6.71663 Alpha occ. eigenvalues -- -6.71601 -0.95454 -0.88869 -0.88869 -0.80660 Alpha occ. eigenvalues -- -0.80660 -0.80183 -0.58507 -0.55951 -0.55951 Alpha occ. eigenvalues -- -0.50479 -0.47154 -0.47154 -0.42505 -0.40641 Alpha occ. eigenvalues -- -0.36911 -0.36911 -0.34322 -0.34322 -0.31071 Alpha occ. eigenvalues -- -0.31071 -0.30394 -0.30271 -0.28566 -0.28566 Alpha virt. eigenvalues -- 0.03700 0.03700 0.10102 0.15980 0.15980 Alpha virt. eigenvalues -- 0.16742 0.20333 0.26124 0.26124 0.45753 Alpha virt. eigenvalues -- 0.45753 0.50091 0.50091 0.59654 0.65662 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.473658 -0.000038 -0.000038 -0.025916 -0.025916 0.000113 2 H -0.000038 0.473658 -0.000038 0.000113 -0.025916 -0.025916 3 H -0.000038 -0.000038 0.473658 -0.025916 0.000113 -0.025916 4 B -0.025916 0.000113 -0.025916 3.445587 -0.036185 -0.036185 5 B -0.025916 -0.025916 0.000113 -0.036185 3.445587 -0.036185 6 B 0.000113 -0.025916 -0.025916 -0.036185 -0.036185 3.445587 7 N 0.000857 0.330645 0.000857 -0.009424 0.440570 0.440570 8 N 0.000857 0.000857 0.330645 0.440570 -0.009424 0.440570 9 N 0.330645 0.000857 0.000857 0.440570 0.440570 -0.009424 10 Cl -0.003395 -0.003395 0.000001 0.001700 0.281082 0.001700 11 Cl 0.000001 -0.003395 -0.003395 0.001700 0.001700 0.281082 12 Cl -0.003395 0.000001 -0.003395 0.281082 0.001700 0.001700 7 8 9 10 11 12 1 H 0.000857 0.000857 0.330645 -0.003395 0.000001 -0.003395 2 H 0.330645 0.000857 0.000857 -0.003395 -0.003395 0.000001 3 H 0.000857 0.330645 0.000857 0.000001 -0.003395 -0.003395 4 B -0.009424 0.440570 0.440570 0.001700 0.001700 0.281082 5 B 0.440570 -0.009424 0.440570 0.281082 0.001700 0.001700 6 B 0.440570 0.440570 -0.009424 0.001700 0.281082 0.001700 7 N 6.298978 -0.017704 -0.017704 -0.024767 -0.024767 0.000002 8 N -0.017704 6.298978 -0.017704 0.000002 -0.024767 -0.024767 9 N -0.017704 -0.017704 6.298978 -0.024767 0.000002 -0.024767 10 Cl -0.024767 0.000002 -0.024767 7.128626 -0.000013 -0.000013 11 Cl -0.024767 -0.024767 0.000002 -0.000013 7.128626 -0.000013 12 Cl 0.000002 -0.024767 -0.024767 -0.000013 -0.000013 7.128626 Mulliken atomic charges: 1 1 H 0.252567 2 H 0.252567 3 H 0.252567 4 B 0.522306 5 B 0.522306 6 B 0.522306 7 N -0.418112 8 N -0.418112 9 N -0.418112 10 Cl -0.356761 11 Cl -0.356761 12 Cl -0.356761 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B 0.522306 5 B 0.522306 6 B 0.522306 7 N -0.165545 8 N -0.165545 9 N -0.165545 10 Cl -0.356761 11 Cl -0.356761 12 Cl -0.356761 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1287.3128 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= -81.5440 YY= -81.5440 ZZ= -66.8975 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8822 YY= -4.8822 ZZ= 9.7643 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -52.9358 ZZZ= 0.0000 XYY= 0.0000 XXY= 52.9358 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1587.5748 YYYY= -1587.5748 ZZZZ= -64.9128 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -529.1916 XXZZ= -252.2008 YYZZ= -252.2008 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.258104042673D+02 E-N=-1.292362012931D+03 KE= 2.505575003045D+02 Symmetry A1 KE= 1.524246503218D+02 Symmetry A2 KE= 5.019892087929D+00 Symmetry B1 KE= 8.382653480558D+01 Symmetry B2 KE= 9.286423089269D+00 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 2079 LenC2= 232 LenP2D= 1773. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.045693911 0.000000000 2 1 0.039572088 0.022846956 0.000000000 3 1 -0.039572088 0.022846955 0.000000000 4 5 0.018091725 0.010445262 0.000000000 5 5 -0.018091725 0.010445262 0.000000000 6 5 0.000000000 -0.020890525 0.000000000 7 7 -0.065270676 -0.037684042 0.000000000 8 7 0.065270676 -0.037684042 0.000000000 9 7 0.000000000 0.075368084 0.000000000 10 17 -0.014467419 0.008352768 0.000000000 11 17 0.000000000 -0.016705537 0.000000000 12 17 0.014467419 0.008352768 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.075368084 RMS 0.026589112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045693911 RMS 0.016058524 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 DSYEVD returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 1114093 trying DSYEV. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.21290 0.21290 0.21290 Eigenvalues --- 0.23479 0.23479 0.23500 0.25000 0.25000 Eigenvalues --- 0.25000 0.33738 0.33738 0.33738 0.42399 Eigenvalues --- 0.42399 0.46453 0.46453 0.46453 0.46453 RFO step: Lambda=-3.40078923D-02 EMin= 2.28669250D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04265551 RMS(Int)= 0.00007649 Iteration 2 RMS(Cart)= 0.00006928 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.24D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07774 -0.04569 0.00000 -0.12304 -0.12304 1.95471 R2 2.07774 -0.04569 0.00000 -0.12304 -0.12304 1.95471 R3 2.07774 -0.04569 0.00000 -0.12304 -0.12304 1.95471 R4 2.63624 0.03363 0.00000 0.06747 0.06747 2.70371 R5 2.63624 0.03363 0.00000 0.06747 0.06747 2.70371 R6 3.53398 0.01671 0.00000 0.06766 0.06766 3.60163 R7 2.63624 0.03363 0.00000 0.06747 0.06747 2.70371 R8 2.63624 0.03363 0.00000 0.06747 0.06747 2.70371 R9 3.53398 0.01671 0.00000 0.06766 0.06766 3.60163 R10 2.63624 0.03363 0.00000 0.06747 0.06747 2.70371 R11 2.63624 0.03363 0.00000 0.06747 0.06747 2.70371 R12 3.53398 0.01671 0.00000 0.06766 0.06766 3.60163 A1 2.09464 -0.00201 0.00000 -0.00748 -0.00748 2.08715 A2 2.09427 0.00101 0.00000 0.00374 0.00374 2.09802 A3 2.09427 0.00101 0.00000 0.00374 0.00374 2.09802 A4 2.09464 -0.00201 0.00000 -0.00748 -0.00748 2.08715 A5 2.09427 0.00101 0.00000 0.00374 0.00374 2.09802 A6 2.09427 0.00101 0.00000 0.00374 0.00374 2.09802 A7 2.09464 -0.00201 0.00000 -0.00748 -0.00748 2.08715 A8 2.09427 0.00101 0.00000 0.00374 0.00374 2.09802 A9 2.09427 0.00101 0.00000 0.00374 0.00374 2.09802 A10 2.09452 -0.00101 0.00000 -0.00374 -0.00374 2.09077 A11 2.09452 -0.00101 0.00000 -0.00374 -0.00374 2.09077 A12 2.09415 0.00201 0.00000 0.00748 0.00748 2.10164 A13 2.09452 -0.00101 0.00000 -0.00374 -0.00374 2.09077 A14 2.09452 -0.00101 0.00000 -0.00374 -0.00374 2.09077 A15 2.09415 0.00201 0.00000 0.00748 0.00748 2.10164 A16 2.09452 -0.00101 0.00000 -0.00374 -0.00374 2.09077 A17 2.09452 -0.00101 0.00000 -0.00374 -0.00374 2.09077 A18 2.09415 0.00201 0.00000 0.00748 0.00748 2.10164 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.045694 0.000450 NO RMS Force 0.016059 0.000300 NO Maximum Displacement 0.140944 0.001800 NO RMS Displacement 0.042691 0.001200 NO Predicted change in Energy=-1.848263D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.462130 0.000000 2 1 0 -2.132267 -1.231065 0.000000 3 1 0 2.132267 -1.231065 0.000000 4 5 0 1.241641 0.716862 0.000000 5 5 0 -1.241641 0.716862 0.000000 6 5 0 0.000000 -1.433724 0.000000 7 7 0 -1.236461 -0.713871 0.000000 8 7 0 1.236461 -0.713871 0.000000 9 7 0 0.000000 1.427742 0.000000 10 17 0 -2.892201 1.669813 0.000000 11 17 0 0.000000 -3.339626 0.000000 12 17 0 2.892201 1.669813 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.264534 0.000000 3 H 4.264534 4.264534 0.000000 4 B 2.141876 3.895853 2.141876 0.000000 5 B 2.141876 2.141876 3.895853 2.483282 0.000000 6 B 3.895853 2.141876 2.141876 2.483282 2.483282 7 N 3.408199 1.034387 3.408199 2.861466 1.430742 8 N 3.408199 3.408199 1.034387 1.430742 2.861466 9 N 1.034387 3.408199 3.408199 1.430742 1.430742 10 Cl 2.998765 2.998765 5.801756 4.242260 1.905903 11 Cl 5.801756 2.998765 2.998765 4.242260 4.242260 12 Cl 2.998765 5.801756 2.998765 1.905903 4.242260 6 7 8 9 10 6 B 0.000000 7 N 1.430742 0.000000 8 N 1.430742 2.472922 0.000000 9 N 2.861466 2.472922 2.472922 0.000000 10 Cl 4.242260 2.902314 4.767369 2.902314 0.000000 11 Cl 1.905903 2.902314 2.902314 4.767369 5.784403 12 Cl 4.242260 4.767369 2.902314 2.902314 5.784403 11 12 11 Cl 0.000000 12 Cl 5.784403 0.000000 Stoichiometry B3Cl3H3N3 Framework group D3H[3C2(ClB.NH)] Deg. of freedom 4 Full point group D3H NOp 12 Omega: Change in point group or standard orientation. Old FWG=D03H [3C2(H1N1.B1Cl1)] New FWG=D03H [3C2(Cl1B1.N1H1)] 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 2.132267 -1.231065 0.000000 2 1 0 0.000000 2.462130 0.000000 3 1 0 -2.132267 -1.231065 0.000000 4 5 0 0.000000 -1.433724 0.000000 5 5 0 1.241641 0.716862 0.000000 6 5 0 -1.241641 0.716862 0.000000 7 7 0 0.000000 1.427742 0.000000 8 7 0 -1.236461 -0.713871 0.000000 9 7 0 1.236461 -0.713871 0.000000 10 17 0 2.892201 1.669813 0.000000 11 17 0 -2.892201 1.669813 0.000000 12 17 0 0.000000 -3.339626 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7532363 0.7532363 0.3766182 Standard basis: LANL2MB (5D, 7F) There are 21 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions, 135 primitive gaussians, 45 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 319.6590280093 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 2079 LenC2= 232 LenP2D= 1773. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 45 RedAO= T NBF= 21 3 15 6 NBsUse= 45 1.00D-06 NBFU= 21 3 15 6 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (?A) (?A) (E') (E') (A1') (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (A2") (?A) (?A) (?A) (E") (E") (?A) (?A) (A2") (?A) (E") (E") Virtual (E") (E") (?A) (?A) (?A) (A2") (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-01 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1518845. Integral accuracy reduced to 1.0D-05 until final iterations. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -282.795527762 A.U. after 13 cycles Convg = 0.9876D-09 -V/T = 2.1298 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 2079 LenC2= 232 LenP2D= 1773. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 0.009518247 0.000000000 2 1 -0.008243043 -0.004759123 0.000000000 3 1 0.008243043 -0.004759123 0.000000000 4 5 -0.004384398 -0.002531334 0.000000000 5 5 0.004384398 -0.002531334 0.000000000 6 5 0.000000000 0.005062667 0.000000000 7 7 0.008743354 0.005047978 0.000000000 8 7 -0.008743354 0.005047978 0.000000000 9 7 0.000000000 -0.010095955 0.000000000 10 17 -0.000223093 0.000128803 0.000000000 11 17 0.000000000 -0.000257606 0.000000000 12 17 0.000223093 0.000128803 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.010095955 RMS 0.004264410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009518247 RMS 0.002458193 Search for a local minimum. Step number 2 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.51D-02 DEPred=-1.85D-02 R= 8.15D-01 SS= 1.41D+00 RLast= 2.95D-01 DXNew= 5.0454D-01 8.8468D-01 Trust test= 8.15D-01 RLast= 2.95D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.21287 0.21290 0.21290 Eigenvalues --- 0.23474 0.23474 0.23567 0.25000 0.25000 Eigenvalues --- 0.25000 0.33738 0.33738 0.38874 0.42566 Eigenvalues --- 0.42566 0.46453 0.46453 0.46453 0.50027 RFO step: Lambda=-2.03704494D-04 EMin= 2.28669250D-02 Quartic linear search produced a step of -0.11384. Iteration 1 RMS(Cart)= 0.00529857 RMS(Int)= 0.00000278 Iteration 2 RMS(Cart)= 0.00000298 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.22D-12 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95471 0.00952 0.01401 0.00792 0.02193 1.97663 R2 1.95471 0.00952 0.01401 0.00792 0.02193 1.97663 R3 1.95471 0.00952 0.01401 0.00792 0.02193 1.97663 R4 2.70371 -0.00270 -0.00768 0.00386 -0.00382 2.69990 R5 2.70371 -0.00270 -0.00768 0.00386 -0.00382 2.69990 R6 3.60163 0.00026 -0.00770 0.01121 0.00351 3.60515 R7 2.70371 -0.00270 -0.00768 0.00386 -0.00382 2.69990 R8 2.70371 -0.00270 -0.00768 0.00386 -0.00382 2.69990 R9 3.60163 0.00026 -0.00770 0.01121 0.00351 3.60515 R10 2.70371 -0.00270 -0.00768 0.00386 -0.00382 2.69990 R11 2.70371 -0.00270 -0.00768 0.00386 -0.00382 2.69990 R12 3.60163 0.00026 -0.00770 0.01121 0.00351 3.60515 A1 2.08715 0.00109 0.00085 0.00301 0.00386 2.09102 A2 2.09802 -0.00055 -0.00043 -0.00151 -0.00193 2.09608 A3 2.09802 -0.00055 -0.00043 -0.00151 -0.00193 2.09608 A4 2.08715 0.00109 0.00085 0.00301 0.00386 2.09102 A5 2.09802 -0.00055 -0.00043 -0.00151 -0.00193 2.09608 A6 2.09802 -0.00055 -0.00043 -0.00151 -0.00193 2.09608 A7 2.08715 0.00109 0.00085 0.00301 0.00386 2.09102 A8 2.09802 -0.00055 -0.00043 -0.00151 -0.00193 2.09608 A9 2.09802 -0.00055 -0.00043 -0.00151 -0.00193 2.09608 A10 2.09077 0.00055 0.00043 0.00151 0.00193 2.09271 A11 2.09077 0.00055 0.00043 0.00151 0.00193 2.09271 A12 2.10164 -0.00109 -0.00085 -0.00301 -0.00386 2.09777 A13 2.09077 0.00055 0.00043 0.00151 0.00193 2.09271 A14 2.09077 0.00055 0.00043 0.00151 0.00193 2.09271 A15 2.10164 -0.00109 -0.00085 -0.00301 -0.00386 2.09777 A16 2.09077 0.00055 0.00043 0.00151 0.00193 2.09271 A17 2.09077 0.00055 0.00043 0.00151 0.00193 2.09271 A18 2.10164 -0.00109 -0.00085 -0.00301 -0.00386 2.09777 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.009518 0.000450 NO RMS Force 0.002458 0.000300 NO Maximum Displacement 0.021141 0.001800 NO RMS Displacement 0.005297 0.001200 NO Predicted change in Energy=-3.763092D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.473317 0.000000 2 1 0 -2.141956 -1.236659 0.000000 3 1 0 2.141956 -1.236659 0.000000 4 5 0 1.238516 0.715057 0.000000 5 5 0 -1.238516 0.715057 0.000000 6 5 0 0.000000 -1.430115 0.000000 7 7 0 -1.236102 -0.713664 0.000000 8 7 0 1.236102 -0.713664 0.000000 9 7 0 0.000000 1.427327 0.000000 10 17 0 -2.890685 1.668938 0.000000 11 17 0 0.000000 -3.337875 0.000000 12 17 0 2.890685 1.668938 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.283911 0.000000 3 H 4.283911 4.283911 0.000000 4 B 2.150674 3.903432 2.150674 0.000000 5 B 2.150674 2.150674 3.903432 2.477031 0.000000 6 B 3.903432 2.150674 2.150674 2.477031 2.477031 7 N 3.418303 1.045990 3.418303 2.857442 1.428723 8 N 3.418303 3.418303 1.045990 1.428723 2.857442 9 N 1.045990 3.418303 3.418303 1.428723 1.428723 10 Cl 3.000514 3.000514 5.811193 4.237946 1.907761 11 Cl 5.811193 3.000514 3.000514 4.237946 4.237946 12 Cl 3.000514 5.811193 3.000514 1.907761 4.237946 6 7 8 9 10 6 B 0.000000 7 N 1.428723 0.000000 8 N 1.428723 2.472203 0.000000 9 N 2.857442 2.472203 2.472203 0.000000 10 Cl 4.237946 2.900764 4.765203 2.900764 0.000000 11 Cl 1.907761 2.900764 2.900764 4.765203 5.781370 12 Cl 4.237946 4.765203 2.900764 2.900764 5.781370 11 12 11 Cl 0.000000 12 Cl 5.781370 0.000000 Stoichiometry B3Cl3H3N3 Framework group D3H[3C2(ClB.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 2.141956 -1.236659 0.000000 2 1 0 0.000000 2.473317 0.000000 3 1 0 -2.141956 -1.236659 0.000000 4 5 0 0.000000 -1.430115 0.000000 5 5 0 1.238516 0.715057 0.000000 6 5 0 -1.238516 0.715057 0.000000 7 7 0 0.000000 1.427327 0.000000 8 7 0 -1.236102 -0.713664 0.000000 9 7 0 1.236102 -0.713664 0.000000 10 17 0 2.890685 1.668938 0.000000 11 17 0 -2.890685 1.668938 0.000000 12 17 0 0.000000 -3.337875 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7540516 0.7540516 0.3770258 Standard basis: LANL2MB (5D, 7F) There are 21 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions, 135 primitive gaussians, 45 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 319.7051747008 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 2079 LenC2= 232 LenP2D= 1773. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 45 RedAO= T NBF= 21 3 15 6 NBsUse= 45 1.00D-06 NBFU= 21 3 15 6 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (A2') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2") (A2') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.63D-01 ExpMax= 9.91D+01 ExpMxC= 9.91D+01 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=1518845. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -282.795841686 A.U. after 10 cycles Convg = 0.8834D-09 -V/T = 2.1298 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 2079 LenC2= 232 LenP2D= 1773. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.001834815 0.000000000 2 1 0.001588996 0.000917407 0.000000000 3 1 -0.001588996 0.000917407 0.000000000 4 5 -0.001121757 -0.000647646 0.000000000 5 5 0.001121757 -0.000647646 0.000000000 6 5 0.000000000 0.001295293 0.000000000 7 7 -0.001320397 -0.000762332 0.000000000 8 7 0.001320397 -0.000762332 0.000000000 9 7 0.000000000 0.001524664 0.000000000 10 17 0.000086322 -0.000049838 0.000000000 11 17 0.000000000 0.000099677 0.000000000 12 17 -0.000086322 -0.000049838 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001834815 RMS 0.000784159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001834815 RMS 0.000530623 Search for a local minimum. Step number 3 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -3.14D-04 DEPred=-3.76D-04 R= 8.34D-01 SS= 1.41D+00 RLast= 4.12D-02 DXNew= 8.4853D-01 1.2372D-01 Trust test= 8.34D-01 RLast= 4.12D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.21041 0.21290 0.21290 Eigenvalues --- 0.22991 0.23477 0.23477 0.25000 0.25000 Eigenvalues --- 0.25000 0.33738 0.33738 0.42556 0.42556 Eigenvalues --- 0.45978 0.46453 0.46453 0.46453 0.52092 RFO step: Lambda=-2.22204339D-05 EMin= 2.28669250D-02 Quartic linear search produced a step of -0.11565. Iteration 1 RMS(Cart)= 0.00151755 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.55D-13 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97663 -0.00183 -0.00254 -0.00111 -0.00364 1.97299 R2 1.97663 -0.00183 -0.00254 -0.00111 -0.00364 1.97299 R3 1.97663 -0.00183 -0.00254 -0.00111 -0.00364 1.97299 R4 2.69990 -0.00085 0.00044 -0.00234 -0.00190 2.69800 R5 2.69990 -0.00085 0.00044 -0.00234 -0.00190 2.69800 R6 3.60515 -0.00010 -0.00041 -0.00013 -0.00054 3.60461 R7 2.69990 -0.00085 0.00044 -0.00234 -0.00190 2.69800 R8 2.69990 -0.00085 0.00044 -0.00234 -0.00190 2.69800 R9 3.60515 -0.00010 -0.00041 -0.00013 -0.00054 3.60461 R10 2.69990 -0.00085 0.00044 -0.00234 -0.00190 2.69800 R11 2.69990 -0.00085 0.00044 -0.00234 -0.00190 2.69800 R12 3.60515 -0.00010 -0.00041 -0.00013 -0.00054 3.60461 A1 2.09102 0.00028 -0.00045 0.00165 0.00120 2.09222 A2 2.09608 -0.00014 0.00022 -0.00082 -0.00060 2.09548 A3 2.09608 -0.00014 0.00022 -0.00082 -0.00060 2.09548 A4 2.09102 0.00028 -0.00045 0.00165 0.00120 2.09222 A5 2.09608 -0.00014 0.00022 -0.00082 -0.00060 2.09548 A6 2.09608 -0.00014 0.00022 -0.00082 -0.00060 2.09548 A7 2.09102 0.00028 -0.00045 0.00165 0.00120 2.09222 A8 2.09608 -0.00014 0.00022 -0.00082 -0.00060 2.09548 A9 2.09608 -0.00014 0.00022 -0.00082 -0.00060 2.09548 A10 2.09271 0.00014 -0.00022 0.00082 0.00060 2.09331 A11 2.09271 0.00014 -0.00022 0.00082 0.00060 2.09331 A12 2.09777 -0.00028 0.00045 -0.00165 -0.00120 2.09657 A13 2.09271 0.00014 -0.00022 0.00082 0.00060 2.09331 A14 2.09271 0.00014 -0.00022 0.00082 0.00060 2.09331 A15 2.09777 -0.00028 0.00045 -0.00165 -0.00120 2.09657 A16 2.09271 0.00014 -0.00022 0.00082 0.00060 2.09331 A17 2.09271 0.00014 -0.00022 0.00082 0.00060 2.09331 A18 2.09777 -0.00028 0.00045 -0.00165 -0.00120 2.09657 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001835 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.004600 0.001800 NO RMS Displacement 0.001518 0.001200 NO Predicted change in Energy=-1.636630D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.470883 0.000000 2 1 0 -2.139848 -1.235442 0.000000 3 1 0 2.139848 -1.235442 0.000000 4 5 0 1.237217 0.714308 0.000000 5 5 0 -1.237217 0.714308 0.000000 6 5 0 0.000000 -1.428615 0.000000 7 7 0 -1.235664 -0.713411 0.000000 8 7 0 1.235664 -0.713411 0.000000 9 7 0 0.000000 1.426822 0.000000 10 17 0 -2.889140 1.668046 0.000000 11 17 0 0.000000 -3.336091 0.000000 12 17 0 2.889140 1.668046 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.279695 0.000000 3 H 4.279695 4.279695 0.000000 4 B 2.148549 3.899498 2.148549 0.000000 5 B 2.148549 2.148549 3.899498 2.474434 0.000000 6 B 3.899498 2.148549 2.148549 2.474434 2.474434 7 N 3.415639 1.044062 3.415639 2.855437 1.427719 8 N 3.415639 3.415639 1.044062 1.427719 2.855437 9 N 1.044062 3.415639 3.415639 1.427719 1.427719 10 Cl 2.998612 2.998612 5.806974 4.235143 1.907476 11 Cl 5.806974 2.998612 2.998612 4.235143 4.235143 12 Cl 2.998612 5.806974 2.998612 1.907476 4.235143 6 7 8 9 10 6 B 0.000000 7 N 1.427719 0.000000 8 N 1.427719 2.471328 0.000000 9 N 2.855437 2.471328 2.471328 0.000000 10 Cl 4.235143 2.899192 4.762913 2.899192 0.000000 11 Cl 1.907476 2.899192 2.899192 4.762913 5.778279 12 Cl 4.235143 4.762913 2.899192 2.899192 5.778279 11 12 11 Cl 0.000000 12 Cl 5.778279 0.000000 Stoichiometry B3Cl3H3N3 Framework group D3H[3C2(ClB.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 2.139848 -1.235442 0.000000 2 1 0 0.000000 2.470883 0.000000 3 1 0 -2.139848 -1.235442 0.000000 4 5 0 0.000000 -1.428615 0.000000 5 5 0 1.237217 0.714308 0.000000 6 5 0 -1.237217 0.714308 0.000000 7 7 0 0.000000 1.426822 0.000000 8 7 0 -1.235664 -0.713411 0.000000 9 7 0 1.235664 -0.713411 0.000000 10 17 0 2.889140 1.668046 0.000000 11 17 0 -2.889140 1.668046 0.000000 12 17 0 0.000000 -3.336091 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7548895 0.7548895 0.3774448 Standard basis: LANL2MB (5D, 7F) There are 21 symmetry adapted basis functions of A1 symmetry. There are 3 symmetry adapted basis functions of A2 symmetry. There are 15 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 45 basis functions, 135 primitive gaussians, 45 cartesian basis functions 30 alpha electrons 30 beta electrons nuclear repulsion energy 319.9078091971 Hartrees. NAtoms= 12 NActive= 12 NUniq= 4 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 2079 LenC2= 232 LenP2D= 1773. LDataN: DoStor=T MaxTD1= 3 Len= 28 NBasis= 45 RedAO= T NBF= 21 3 15 6 NBsUse= 45 1.00D-06 NBFU= 21 3 15 6 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (A2') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2") (A2') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') 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. Keep R1 ints in memory in canonical form, NReq=1518845. SCF Done: E(RB3LYP) = -282.795858795 A.U. after 7 cycles Convg = 0.8664D-09 -V/T = 2.1298 12 Symmetry operations used in ECPInt. ECPInt: NShTT= 231 NPrTT= 2079 LenC2= 232 LenP2D= 1773. LDataN: DoStor=T MaxTD1= 4 Len= 56 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 -0.000066696 0.000000000 2 1 0.000057761 0.000033348 0.000000000 3 1 -0.000057761 0.000033348 0.000000000 4 5 -0.000196985 -0.000113729 0.000000000 5 5 0.000196985 -0.000113729 0.000000000 6 5 0.000000000 0.000227459 0.000000000 7 7 -0.000267324 -0.000154339 0.000000000 8 7 0.000267324 -0.000154339 0.000000000 9 7 0.000000000 0.000308679 0.000000000 10 17 -0.000065019 0.000037539 0.000000000 11 17 0.000000000 -0.000075078 0.000000000 12 17 0.000065019 0.000037539 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000308679 RMS 0.000114421 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000102427 RMS 0.000050305 Search for a local minimum. Step number 4 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.71D-05 DEPred=-1.64D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 8.68D-03 DXNew= 8.4853D-01 2.6036D-02 Trust test= 1.05D+00 RLast= 8.68D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.02287 Eigenvalues --- 0.02287 0.02287 0.02287 0.02287 0.16000 Eigenvalues --- 0.16000 0.16000 0.19436 0.21290 0.21290 Eigenvalues --- 0.22041 0.23478 0.23478 0.25000 0.25000 Eigenvalues --- 0.25000 0.33738 0.33738 0.42551 0.42551 Eigenvalues --- 0.46453 0.46453 0.46453 0.49562 0.51110 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.81968154D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03805 -0.03805 Iteration 1 RMS(Cart)= 0.00014870 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.45D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.97299 -0.00007 -0.00014 -0.00002 -0.00016 1.97283 R2 1.97299 -0.00007 -0.00014 -0.00002 -0.00016 1.97283 R3 1.97299 -0.00007 -0.00014 -0.00002 -0.00016 1.97283 R4 2.69800 0.00004 -0.00007 0.00012 0.00004 2.69804 R5 2.69800 0.00004 -0.00007 0.00012 0.00004 2.69804 R6 3.60461 0.00008 -0.00002 0.00041 0.00039 3.60500 R7 2.69800 0.00004 -0.00007 0.00012 0.00004 2.69804 R8 2.69800 0.00004 -0.00007 0.00012 0.00004 2.69804 R9 3.60461 0.00008 -0.00002 0.00041 0.00039 3.60500 R10 2.69800 0.00004 -0.00007 0.00012 0.00004 2.69804 R11 2.69800 0.00004 -0.00007 0.00012 0.00004 2.69804 R12 3.60461 0.00008 -0.00002 0.00041 0.00039 3.60500 A1 2.09222 0.00010 0.00005 0.00046 0.00051 2.09273 A2 2.09548 -0.00005 -0.00002 -0.00023 -0.00025 2.09523 A3 2.09548 -0.00005 -0.00002 -0.00023 -0.00025 2.09523 A4 2.09222 0.00010 0.00005 0.00046 0.00051 2.09273 A5 2.09548 -0.00005 -0.00002 -0.00023 -0.00025 2.09523 A6 2.09548 -0.00005 -0.00002 -0.00023 -0.00025 2.09523 A7 2.09222 0.00010 0.00005 0.00046 0.00051 2.09273 A8 2.09548 -0.00005 -0.00002 -0.00023 -0.00025 2.09523 A9 2.09548 -0.00005 -0.00002 -0.00023 -0.00025 2.09523 A10 2.09331 0.00005 0.00002 0.00023 0.00025 2.09356 A11 2.09331 0.00005 0.00002 0.00023 0.00025 2.09356 A12 2.09657 -0.00010 -0.00005 -0.00046 -0.00051 2.09606 A13 2.09331 0.00005 0.00002 0.00023 0.00025 2.09356 A14 2.09331 0.00005 0.00002 0.00023 0.00025 2.09356 A15 2.09657 -0.00010 -0.00005 -0.00046 -0.00051 2.09606 A16 2.09331 0.00005 0.00002 0.00023 0.00025 2.09356 A17 2.09331 0.00005 0.00002 0.00023 0.00025 2.09356 A18 2.09657 -0.00010 -0.00005 -0.00046 -0.00051 2.09606 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D9 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D16 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D17 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D18 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D19 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D20 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D23 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D24 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.000441 0.001800 YES RMS Displacement 0.000149 0.001200 YES Predicted change in Energy=-2.995542D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,9) 1.0441 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.0441 -DE/DX = -0.0001 ! ! R3 R(3,8) 1.0441 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.4277 -DE/DX = 0.0 ! ! R5 R(4,9) 1.4277 -DE/DX = 0.0 ! ! R6 R(4,12) 1.9075 -DE/DX = 0.0001 ! ! R7 R(5,7) 1.4277 -DE/DX = 0.0 ! ! R8 R(5,9) 1.4277 -DE/DX = 0.0 ! ! R9 R(5,10) 1.9075 -DE/DX = 0.0001 ! ! R10 R(6,7) 1.4277 -DE/DX = 0.0 ! ! R11 R(6,8) 1.4277 -DE/DX = 0.0 ! ! R12 R(6,11) 1.9075 -DE/DX = 0.0001 ! ! A1 A(8,4,9) 119.8753 -DE/DX = 0.0001 ! ! A2 A(8,4,12) 120.0623 -DE/DX = -0.0001 ! ! A3 A(9,4,12) 120.0623 -DE/DX = -0.0001 ! ! A4 A(7,5,9) 119.8753 -DE/DX = 0.0001 ! ! A5 A(7,5,10) 120.0623 -DE/DX = -0.0001 ! ! A6 A(9,5,10) 120.0623 -DE/DX = -0.0001 ! ! A7 A(7,6,8) 119.8753 -DE/DX = 0.0001 ! ! A8 A(7,6,11) 120.0623 -DE/DX = -0.0001 ! ! A9 A(8,6,11) 120.0623 -DE/DX = -0.0001 ! ! A10 A(2,7,5) 119.9377 -DE/DX = 0.0001 ! ! A11 A(2,7,6) 119.9377 -DE/DX = 0.0001 ! ! A12 A(5,7,6) 120.1247 -DE/DX = -0.0001 ! ! A13 A(3,8,4) 119.9377 -DE/DX = 0.0001 ! ! A14 A(3,8,6) 119.9377 -DE/DX = 0.0001 ! ! A15 A(4,8,6) 120.1247 -DE/DX = -0.0001 ! ! A16 A(1,9,4) 119.9377 -DE/DX = 0.0001 ! ! A17 A(1,9,5) 119.9377 -DE/DX = 0.0001 ! ! A18 A(4,9,5) 120.1247 -DE/DX = -0.0001 ! ! D1 D(9,4,8,3) 180.0 -DE/DX = 0.0 ! ! D2 D(9,4,8,6) 0.0 -DE/DX = 0.0 ! ! D3 D(12,4,8,3) 0.0 -DE/DX = 0.0 ! ! D4 D(12,4,8,6) 180.0 -DE/DX = 0.0 ! ! D5 D(8,4,9,1) 180.0 -DE/DX = 0.0 ! ! D6 D(8,4,9,5) 0.0 -DE/DX = 0.0 ! ! D7 D(12,4,9,1) 0.0 -DE/DX = 0.0 ! ! D8 D(12,4,9,5) 180.0 -DE/DX = 0.0 ! ! D9 D(9,5,7,2) 180.0 -DE/DX = 0.0 ! ! D10 D(9,5,7,6) 0.0 -DE/DX = 0.0 ! ! D11 D(10,5,7,2) 0.0 -DE/DX = 0.0 ! ! D12 D(10,5,7,6) 180.0 -DE/DX = 0.0 ! ! D13 D(7,5,9,1) 180.0 -DE/DX = 0.0 ! ! D14 D(7,5,9,4) 0.0 -DE/DX = 0.0 ! ! D15 D(10,5,9,1) 0.0 -DE/DX = 0.0 ! ! D16 D(10,5,9,4) 180.0 -DE/DX = 0.0 ! ! D17 D(8,6,7,2) 180.0 -DE/DX = 0.0 ! ! D18 D(8,6,7,5) 0.0 -DE/DX = 0.0 ! ! D19 D(11,6,7,2) 0.0 -DE/DX = 0.0 ! ! D20 D(11,6,7,5) 180.0 -DE/DX = 0.0 ! ! D21 D(7,6,8,3) 180.0 -DE/DX = 0.0 ! ! D22 D(7,6,8,4) 0.0 -DE/DX = 0.0 ! ! D23 D(11,6,8,3) 0.0 -DE/DX = 0.0 ! ! D24 D(11,6,8,4) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000000 2.470883 0.000000 2 1 0 -2.139848 -1.235442 0.000000 3 1 0 2.139848 -1.235442 0.000000 4 5 0 1.237217 0.714308 0.000000 5 5 0 -1.237217 0.714308 0.000000 6 5 0 0.000000 -1.428615 0.000000 7 7 0 -1.235664 -0.713411 0.000000 8 7 0 1.235664 -0.713411 0.000000 9 7 0 0.000000 1.426822 0.000000 10 17 0 -2.889140 1.668046 0.000000 11 17 0 0.000000 -3.336091 0.000000 12 17 0 2.889140 1.668046 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 4.279695 0.000000 3 H 4.279695 4.279695 0.000000 4 B 2.148549 3.899498 2.148549 0.000000 5 B 2.148549 2.148549 3.899498 2.474434 0.000000 6 B 3.899498 2.148549 2.148549 2.474434 2.474434 7 N 3.415639 1.044062 3.415639 2.855437 1.427719 8 N 3.415639 3.415639 1.044062 1.427719 2.855437 9 N 1.044062 3.415639 3.415639 1.427719 1.427719 10 Cl 2.998612 2.998612 5.806974 4.235143 1.907476 11 Cl 5.806974 2.998612 2.998612 4.235143 4.235143 12 Cl 2.998612 5.806974 2.998612 1.907476 4.235143 6 7 8 9 10 6 B 0.000000 7 N 1.427719 0.000000 8 N 1.427719 2.471328 0.000000 9 N 2.855437 2.471328 2.471328 0.000000 10 Cl 4.235143 2.899192 4.762913 2.899192 0.000000 11 Cl 1.907476 2.899192 2.899192 4.762913 5.778279 12 Cl 4.235143 4.762913 2.899192 2.899192 5.778279 11 12 11 Cl 0.000000 12 Cl 5.778279 0.000000 Stoichiometry B3Cl3H3N3 Framework group D3H[3C2(ClB.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 2.139848 -1.235442 0.000000 2 1 0 0.000000 2.470883 0.000000 3 1 0 -2.139848 -1.235442 0.000000 4 5 0 0.000000 -1.428615 0.000000 5 5 0 1.237217 0.714308 0.000000 6 5 0 -1.237217 0.714308 0.000000 7 7 0 0.000000 1.426822 0.000000 8 7 0 -1.235664 -0.713411 0.000000 9 7 0 1.235664 -0.713411 0.000000 10 17 0 2.889140 1.668046 0.000000 11 17 0 -2.889140 1.668046 0.000000 12 17 0 0.000000 -3.336091 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7548895 0.7548895 0.3774448 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (E') (E') (A1') (A1') (E') (E') (A2') (E') (E') (A2") (A1') (E') (E') (E") (E") (E') (E') (A2") (A2') (E") (E") Virtual (E") (E") (A1') (E') (E') (A2") (A1') (E') (E') (E') (E') (E') (E') (A1') (A2') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -14.24136 -14.24118 -14.24118 -6.72146 -6.72146 Alpha occ. eigenvalues -- -6.72088 -0.94455 -0.88829 -0.88829 -0.80228 Alpha occ. eigenvalues -- -0.80228 -0.79737 -0.59404 -0.55707 -0.55707 Alpha occ. eigenvalues -- -0.49538 -0.47682 -0.47682 -0.41333 -0.40599 Alpha occ. eigenvalues -- -0.36846 -0.36846 -0.33817 -0.33817 -0.31003 Alpha occ. eigenvalues -- -0.31003 -0.30324 -0.30258 -0.28457 -0.28457 Alpha virt. eigenvalues -- 0.02701 0.02701 0.08741 0.13983 0.13983 Alpha virt. eigenvalues -- 0.14784 0.22536 0.29335 0.29335 0.42515 Alpha virt. eigenvalues -- 0.42515 0.47067 0.47067 0.57169 0.60909 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.459434 -0.000039 -0.000039 -0.027384 -0.027384 0.000105 2 H -0.000039 0.459434 -0.000039 0.000105 -0.027384 -0.027384 3 H -0.000039 -0.000039 0.459434 -0.027384 0.000105 -0.027384 4 B -0.027384 0.000105 -0.027384 3.458995 -0.032077 -0.032077 5 B -0.027384 -0.027384 0.000105 -0.032077 3.458995 -0.032077 6 B 0.000105 -0.027384 -0.027384 -0.032077 -0.032077 3.458995 7 N 0.000798 0.341331 0.000798 -0.007640 0.432524 0.432524 8 N 0.000798 0.000798 0.341331 0.432524 -0.007640 0.432524 9 N 0.341331 0.000798 0.000798 0.432524 0.432524 -0.007640 10 Cl -0.002655 -0.002655 0.000001 0.001333 0.275509 0.001333 11 Cl 0.000001 -0.002655 -0.002655 0.001333 0.001333 0.275509 12 Cl -0.002655 0.000001 -0.002655 0.275509 0.001333 0.001333 7 8 9 10 11 12 1 H 0.000798 0.000798 0.341331 -0.002655 0.000001 -0.002655 2 H 0.341331 0.000798 0.000798 -0.002655 -0.002655 0.000001 3 H 0.000798 0.341331 0.000798 0.000001 -0.002655 -0.002655 4 B -0.007640 0.432524 0.432524 0.001333 0.001333 0.275509 5 B 0.432524 -0.007640 0.432524 0.275509 0.001333 0.001333 6 B 0.432524 0.432524 -0.007640 0.001333 0.275509 0.001333 7 N 6.295783 -0.015855 -0.015855 -0.021251 -0.021251 0.000001 8 N -0.015855 6.295783 -0.015855 0.000001 -0.021251 -0.021251 9 N -0.015855 -0.015855 6.295783 -0.021251 0.000001 -0.021251 10 Cl -0.021251 0.000001 -0.021251 7.129678 -0.000009 -0.000009 11 Cl -0.021251 -0.021251 0.000001 -0.000009 7.129678 -0.000009 12 Cl 0.000001 -0.021251 -0.021251 -0.000009 -0.000009 7.129678 Mulliken atomic charges: 1 1 H 0.257688 2 H 0.257688 3 H 0.257688 4 B 0.524240 5 B 0.524240 6 B 0.524240 7 N -0.421905 8 N -0.421905 9 N -0.421905 10 Cl -0.360023 11 Cl -0.360023 12 Cl -0.360023 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B 0.524240 5 B 0.524240 6 B 0.524240 7 N -0.164216 8 N -0.164216 9 N -0.164216 10 Cl -0.360023 11 Cl -0.360023 12 Cl -0.360023 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 1334.5528 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= -82.5380 YY= -82.5380 ZZ= -66.9722 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1886 YY= -5.1886 ZZ= 10.3772 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 53.6520 ZZZ= 0.0000 XYY= 0.0000 XXY= -53.6520 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1661.7797 YYYY= -1661.7797 ZZZZ= -65.0059 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -553.9266 XXZZ= -262.1797 YYZZ= -262.1797 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.199078091971D+02 E-N=-1.280440293992D+03 KE= 2.503161130451D+02 Symmetry A1 KE= 1.522838157661D+02 Symmetry A2 KE= 5.032517133625D+00 Symmetry B1 KE= 8.366614792644D+01 Symmetry B2 KE= 9.333632218934D+00 1|1|UNPC-CHWS-LAP18|FOpt|RB3LYP|LANL2MB|B3Cl3H3N3|JC808|11-Mar-2011|0| |# opt b3lyp/lanl2mb geom=connectivity||Initial optimisation of B-bora zine||0,1|H,-0.0000000058,2.4708831699,0.|H,-2.1398475931,-1.235441591 8,0.|H,2.1398475989,-1.2354415817,0.|B,1.2372170745,0.7143076137,0.|B, -1.2372170778,0.7143076078,0.|B,0.0000000034,-1.4286152251,0.|N,-1.235 6637565,-0.7134108076,0.|N,1.2356637599,-0.7134108017,0.|N,-0.00000000 34,1.4268216056,0.|Cl,-2.8891396141,1.6680455236,0.|Cl,0.0000000079,-3 .3360910645,0.|Cl,2.8891396062,1.6680455372,0.||Version=IA32W-G09RevB. 01|State=1-A1'|HF=-282.7958588|RMSD=8.664e-010|RMSF=1.144e-004|Dipole= 0.,0.,0.|Quadrupole=-3.8575947,-3.8575947,7.7151894,0.,0.,0.|PG=D03H [ 3C2(Cl1B1.N1H1)]||@ NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 0 minutes 53.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 12:50:52 2011.