Entering Link 1 = C:\G03W\l1.exe PID= 936. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. 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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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 06-Dec-2010 ****************************************** %chk=DFT_B3LYP_3-21G_B2H6_Opt.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------- # opt b3lyp/6-311g(d) geom=connectivity --------------------------------------- 1/14=-1,18=20,26=3,38=1,57=2/1,3; 2/9=110,17=6,18=5,40=1/2; 3/5=4,6=6,7=1,11=2,16=1,25=1,30=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=20/3(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=4,6=6,7=1,11=2,16=1,25=1,30=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=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- DFT B3LYP6-311gdG B2H6 ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H H 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 B 1 B4 2 A3 3 D2 0 B 5 B5 1 A4 2 D3 0 H 6 B6 5 A5 1 D4 0 H 6 B7 5 A6 1 D5 0 Variables: B1 2.04129 B2 1.95289 B3 2.04129 B4 1.18901 B5 1.77213 B6 1.18901 B7 1.18901 A1 61.4225 A2 61.3958 A3 37.67536 A4 118.78364 A5 118.78364 A6 118.78364 D1 71.13151 D2 -45.13837 D3 51.50411 D4 0. D5 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.189 estimate D2E/DX2 ! ! R2 R(2,5) 1.3185 estimate D2E/DX2 ! ! R3 R(2,6) 1.3185 estimate D2E/DX2 ! ! R4 R(3,5) 1.3185 estimate D2E/DX2 ! ! R5 R(3,6) 1.3185 estimate D2E/DX2 ! ! R6 R(4,5) 1.189 estimate D2E/DX2 ! ! R7 R(5,6) 1.7721 estimate D2E/DX2 ! ! R8 R(6,7) 1.189 estimate D2E/DX2 ! ! R9 R(6,8) 1.189 estimate D2E/DX2 ! ! A1 A(1,5,2) 108.879 estimate D2E/DX2 ! ! A2 A(1,5,3) 108.879 estimate D2E/DX2 ! ! A3 A(1,5,4) 122.4327 estimate D2E/DX2 ! ! A4 A(1,5,6) 118.7836 estimate D2E/DX2 ! ! A5 A(2,5,3) 95.5564 estimate D2E/DX2 ! ! A6 A(2,5,4) 108.879 estimate D2E/DX2 ! ! A7 A(3,5,4) 108.879 estimate D2E/DX2 ! ! A8 A(4,5,6) 118.7836 estimate D2E/DX2 ! ! A9 A(2,6,3) 95.5564 estimate D2E/DX2 ! ! A10 A(2,6,7) 108.879 estimate D2E/DX2 ! ! A11 A(2,6,8) 108.879 estimate D2E/DX2 ! ! A12 A(3,6,7) 108.879 estimate D2E/DX2 ! ! A13 A(3,6,8) 108.879 estimate D2E/DX2 ! ! A14 A(5,6,7) 118.7836 estimate D2E/DX2 ! ! A15 A(5,6,8) 118.7836 estimate D2E/DX2 ! ! A16 A(7,6,8) 122.4327 estimate D2E/DX2 ! ! D1 D(1,5,6,7) 0.0 estimate D2E/DX2 ! ! D2 D(1,5,6,8) 180.0 estimate D2E/DX2 ! ! D3 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D4 D(4,5,6,8) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 39 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 0.000000 0.000000 2 1 0 0.000000 0.000000 2.041294 3 1 0 1.714975 0.000000 1.107133 4 1 0 0.579576 1.695846 1.064012 5 5 0 0.512619 0.515101 0.941088 6 5 0 1.202356 -0.515101 2.207339 7 1 0 1.135399 -1.695846 2.084416 8 1 0 1.714975 0.000000 3.148427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.041294 0.000000 3 H 2.041294 1.952894 0.000000 4 H 2.084208 2.041294 2.041294 0.000000 5 B 1.189013 1.318545 1.318545 1.189013 0.000000 6 B 2.565801 1.318545 1.318545 2.565801 1.772130 7 H 2.917158 2.041294 2.041294 3.585210 2.565801 8 H 3.585210 2.041294 2.041294 2.917158 2.565801 6 7 8 6 B 0.000000 7 H 1.189013 0.000000 8 H 1.189013 2.084208 0.000000 Stoichiometry B2H6 Framework group D2H[C2(B.B),C2"(H.H),SG"(H4)] Deg. of freedom 4 Full point group D2H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.458579 1.042104 0.000000 2 1 0 0.000000 0.000000 -0.976447 3 1 0 0.000000 0.000000 0.976447 4 1 0 -1.458579 -1.042104 0.000000 5 5 0 -0.886065 0.000000 0.000000 6 5 0 0.886065 0.000000 0.000000 7 1 0 1.458579 1.042104 0.000000 8 1 0 1.458579 -1.042104 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 80.2222850 18.1887339 16.7115104 Standard basis: 6-311G(d) (5D, 7F) There are 15 symmetry adapted basis functions of AG symmetry. There are 7 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 54 basis functions, 94 primitive gaussians, 56 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0285804261 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 54 RedAO= T NBF= 15 7 4 1 1 7 7 12 NBsUse= 54 1.00D-06 NBFU= 15 7 4 1 1 7 7 12 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 9.89D-02 ExpMax= 2.86D+03 ExpMxC= 4.28D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (B2U) (AG) (B1G) Virtual (B2G) (AG) (B3U) (AG) (B2U) (B3U) (B1G) (B1U) (B1U) (B2U) (AG) (B3U) (B2G) (AG) (AG) (B2U) (B3U) (B1U) (B1G) (B3U) (B1G) (AG) (B3G) (AU) (B2U) (AG) (B1U) (AG) (B2G) (B3U) (B1G) (B3U) (B2G) (B2U) (B1U) (AG) (B1G) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (AG) (B3U) The electronic state of the initial guess is 1-AG. 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 integrals in memory in canonical form, NReq= 3060825. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB+HF-LYP) = -53.2953432895 A.U. after 9 cycles Convg = 0.4573D-08 -V/T = 2.0071 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (B2U) (AG) (B1G) Virtual (B2G) (AG) (AG) (B3U) (B2U) (B1G) (B1U) (B3U) (B1U) (AG) (B2U) (B3U) (B2G) (AG) (B2U) (B3U) (AG) (B1G) (B1U) (B3U) (B1G) (AG) (B3G) (AU) (B2U) (B1U) (AG) (AG) (B2G) (B3U) (B1G) (B3U) (B2G) (B2U) (B1U) (AG) (B1G) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (AG) (B3U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -6.76363 -6.76339 -0.67204 -0.46542 -0.43178 Alpha occ. eigenvalues -- -0.39447 -0.37989 -0.33652 Alpha virt. eigenvalues -- -0.04039 0.04192 0.07729 0.09948 0.10228 Alpha virt. eigenvalues -- 0.15649 0.16517 0.16808 0.19583 0.19940 Alpha virt. eigenvalues -- 0.21004 0.27331 0.31696 0.39322 0.46771 Alpha virt. eigenvalues -- 0.47621 0.48034 0.50046 0.50369 0.54473 Alpha virt. eigenvalues -- 0.54908 0.57054 0.67183 0.86039 0.98714 Alpha virt. eigenvalues -- 1.01557 1.02464 1.11877 1.13918 1.15118 Alpha virt. eigenvalues -- 1.28838 1.32561 1.77966 1.86211 1.87202 Alpha virt. eigenvalues -- 1.88726 1.98711 2.08839 2.29264 2.39456 Alpha virt. eigenvalues -- 2.42998 2.57148 2.62797 2.70680 14.04290 Alpha virt. eigenvalues -- 14.28011 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.545308 -0.012770 -0.012770 -0.011292 0.431208 -0.032887 2 H -0.012770 0.522168 -0.042717 -0.012770 0.199677 0.199677 3 H -0.012770 -0.042717 0.522168 -0.012770 0.199677 0.199677 4 H -0.011292 -0.012770 -0.012770 0.545308 0.431208 -0.032887 5 B 0.431208 0.199677 0.199677 0.431208 4.021395 0.135068 6 B -0.032887 0.199677 0.199677 -0.032887 0.135068 4.021395 7 H -0.000016 -0.012770 -0.012770 0.003127 -0.032887 0.431208 8 H 0.003127 -0.012770 -0.012770 -0.000016 -0.032887 0.431208 7 8 1 H -0.000016 0.003127 2 H -0.012770 -0.012770 3 H -0.012770 -0.012770 4 H 0.003127 -0.000016 5 B -0.032887 -0.032887 6 B 0.431208 0.431208 7 H 0.545308 -0.011292 8 H -0.011292 0.545308 Mulliken atomic charges: 1 1 H 0.090092 2 H 0.172276 3 H 0.172276 4 H 0.090092 5 B -0.352460 6 B -0.352460 7 H 0.090092 8 H 0.090092 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 B 0.172276 6 B -0.172276 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 119.6026 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= -19.0772 YY= -18.0878 ZZ= -15.0957 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6570 YY= -0.6676 ZZ= 2.3245 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -132.9094 YYYY= -48.6248 ZZZZ= -26.5460 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.1120 XXZZ= -25.3978 YYZZ= -13.3625 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.202858042615D+01 E-N=-1.851152209086D+02 KE= 5.292016949627D+01 Symmetry AG KE= 2.505911936212D+01 Symmetry B1G KE= 1.584066249178D+00 Symmetry B2G KE= 4.325353464644D-32 Symmetry B3G KE= 2.032206242223D-33 Symmetry AU KE= 2.167047915499D-33 Symmetry B1U KE= 1.398499578891D+00 Symmetry B2U KE= 1.367117653404D+00 Symmetry B3U KE= 2.351136665268D+01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000210956 0.000570290 0.000387282 2 1 -0.000053834 0.000000000 0.000029324 3 1 0.000053834 0.000000000 -0.000029324 4 1 -0.000189701 -0.000602037 -0.000348262 5 5 0.000429342 -0.000641271 0.000788205 6 5 -0.000429342 0.000641271 -0.000788205 7 1 0.000189701 0.000602037 0.000348262 8 1 -0.000210956 -0.000570290 -0.000387282 ------------------------------------------------------------------- Cartesian Forces: Max 0.000788205 RMS 0.000433977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000837857 RMS 0.000336973 Search for a local minimum. Step number 1 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- first step. Eigenvalues --- 0.03234 0.05116 0.05167 0.15343 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.17185 0.17400 0.17615 0.17642 0.25485 Eigenvalues --- 0.25485 0.25485 0.254851000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-1.69978327D-05. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00168048 RMS(Int)= 0.00000155 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24691 -0.00064 0.00000 -0.00253 -0.00253 2.24438 R2 2.49169 -0.00008 0.00000 -0.00052 -0.00052 2.49117 R3 2.49169 -0.00008 0.00000 -0.00052 -0.00052 2.49117 R4 2.49169 -0.00008 0.00000 -0.00052 -0.00052 2.49117 R5 2.49169 -0.00008 0.00000 -0.00052 -0.00052 2.49117 R6 2.24691 -0.00064 0.00000 -0.00253 -0.00253 2.24438 R7 3.34884 -0.00084 0.00000 -0.00545 -0.00545 3.34339 R8 2.24691 -0.00064 0.00000 -0.00253 -0.00253 2.24438 R9 2.24691 -0.00064 0.00000 -0.00253 -0.00253 2.24438 A1 1.90030 0.00006 0.00000 0.00036 0.00036 1.90066 A2 1.90030 0.00006 0.00000 0.00036 0.00036 1.90066 A3 2.13685 -0.00043 0.00000 -0.00272 -0.00272 2.13413 A4 2.07317 0.00022 0.00000 0.00136 0.00136 2.07453 A5 1.66777 0.00039 0.00000 0.00257 0.00257 1.67035 A6 1.90030 0.00006 0.00000 0.00036 0.00036 1.90066 A7 1.90030 0.00006 0.00000 0.00036 0.00036 1.90066 A8 2.07317 0.00022 0.00000 0.00136 0.00136 2.07453 A9 1.66777 0.00039 0.00000 0.00257 0.00257 1.67035 A10 1.90030 0.00006 0.00000 0.00036 0.00036 1.90066 A11 1.90030 0.00006 0.00000 0.00036 0.00036 1.90066 A12 1.90030 0.00006 0.00000 0.00036 0.00036 1.90066 A13 1.90030 0.00006 0.00000 0.00036 0.00036 1.90066 A14 2.07317 0.00022 0.00000 0.00136 0.00136 2.07453 A15 2.07317 0.00022 0.00000 0.00136 0.00136 2.07453 A16 2.13685 -0.00043 0.00000 -0.00272 -0.00272 2.13413 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 Item Value Threshold Converged? Maximum Force 0.000838 0.000450 NO RMS Force 0.000337 0.000300 NO Maximum Displacement 0.003738 0.001800 NO RMS Displacement 0.001681 0.001200 NO Predicted change in Energy=-8.498915D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000804 0.001200 0.001475 2 1 0 -0.000820 0.000000 2.041741 3 1 0 1.715794 0.000000 1.106687 4 1 0 0.579294 1.693868 1.063493 5 5 0 0.513180 0.514262 0.942118 6 5 0 1.201795 -0.514262 2.206309 7 1 0 1.135681 -1.693868 2.084934 8 1 0 1.714171 -0.001200 3.146952 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.040267 0.000000 3 H 2.040267 1.954760 0.000000 4 H 2.080303 2.040267 2.040267 0.000000 5 B 1.187675 1.318268 1.318268 1.187675 0.000000 6 B 2.563079 1.318268 1.318268 2.563079 1.769246 7 H 2.915819 2.040267 2.040267 3.581852 2.563079 8 H 3.581852 2.040267 2.040267 2.915819 2.563079 6 7 8 6 B 0.000000 7 H 1.187675 0.000000 8 H 1.187675 2.080303 0.000000 Stoichiometry B2H6 Framework group D2H[C2(B.B),C2"(H.H),SG"(H4)] Deg. of freedom 4 Full point group D2H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.457910 1.040151 0.000000 2 1 0 0.000000 0.000000 0.977380 3 1 0 0.000000 0.000000 -0.977380 4 1 0 1.457910 -1.040151 0.000000 5 5 0 0.884623 0.000000 0.000000 6 5 0 -0.884623 0.000000 0.000000 7 1 0 -1.457910 1.040151 0.000000 8 1 0 -1.457910 -1.040151 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 80.3845268 18.2283675 16.7561017 Standard basis: 6-311G(d) (5D, 7F) There are 15 symmetry adapted basis functions of AG symmetry. There are 7 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 54 basis functions, 94 primitive gaussians, 56 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0590271274 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 54 RedAO= T NBF= 15 7 4 1 1 7 7 12 NBsUse= 54 1.00D-06 NBFU= 15 7 4 1 1 7 7 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (B2U) (AG) (B1G) Virtual (B2G) (AG) (AG) (B3U) (B2U) (B1G) (B1U) (B3U) (B1U) (AG) (B2U) (B3U) (B2G) (AG) (B2U) (B3U) (AG) (B1G) (B1U) (B3U) (B1G) (AG) (B3G) (AU) (B2U) (B1U) (AG) (AG) (B2G) (B3U) (B1G) (B3U) (B2G) (B2U) (B1U) (AG) (B1G) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (AG) (B3U) 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 integrals in memory in canonical form, NReq= 3060825. SCF Done: E(RB+HF-LYP) = -53.2953542447 A.U. after 9 cycles Convg = 0.2318D-08 -V/T = 2.0070 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000050089 0.000203408 -0.000091955 2 1 0.000090459 0.000000000 -0.000049274 3 1 -0.000090459 0.000000000 0.000049274 4 1 -0.000108282 0.000033136 -0.000198788 5 5 0.000339239 -0.000506692 0.000622791 6 5 -0.000339239 0.000506692 -0.000622791 7 1 0.000108282 -0.000033136 0.000198788 8 1 0.000050089 -0.000203408 0.000091955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622791 RMS 0.000270027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000313721 RMS 0.000122367 Search for a local minimum. Step number 2 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 Trust test= 1.29D+00 RLast= 9.64D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.03236 0.05118 0.05170 0.09091 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.17183 0.17457 0.17614 0.17642 0.25485 Eigenvalues --- 0.25485 0.25485 0.304981000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-2.60089617D-06. Quartic linear search produced a step of 0.40305. Iteration 1 RMS(Cart)= 0.00092268 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000092 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24438 0.00001 -0.00102 0.00067 -0.00035 2.24403 R2 2.49117 -0.00009 -0.00021 -0.00060 -0.00081 2.49035 R3 2.49117 -0.00009 -0.00021 -0.00060 -0.00081 2.49035 R4 2.49117 -0.00009 -0.00021 -0.00060 -0.00081 2.49035 R5 2.49117 -0.00009 -0.00021 -0.00060 -0.00081 2.49035 R6 2.24438 0.00001 -0.00102 0.00067 -0.00035 2.24403 R7 3.34339 -0.00031 -0.00220 -0.00147 -0.00367 3.33972 R8 2.24438 0.00001 -0.00102 0.00067 -0.00035 2.24403 R9 2.24438 0.00001 -0.00102 0.00067 -0.00035 2.24403 A1 1.90066 0.00007 0.00015 0.00050 0.00064 1.90130 A2 1.90066 0.00007 0.00015 0.00050 0.00064 1.90130 A3 2.13413 -0.00029 -0.00110 -0.00183 -0.00293 2.13121 A4 2.07453 0.00014 0.00055 0.00091 0.00146 2.07599 A5 1.67035 0.00011 0.00104 0.00036 0.00139 1.67174 A6 1.90066 0.00007 0.00015 0.00050 0.00064 1.90130 A7 1.90066 0.00007 0.00015 0.00050 0.00064 1.90130 A8 2.07453 0.00014 0.00055 0.00091 0.00146 2.07599 A9 1.67035 0.00011 0.00104 0.00036 0.00139 1.67174 A10 1.90066 0.00007 0.00015 0.00050 0.00064 1.90130 A11 1.90066 0.00007 0.00015 0.00050 0.00064 1.90130 A12 1.90066 0.00007 0.00015 0.00050 0.00064 1.90130 A13 1.90066 0.00007 0.00015 0.00050 0.00064 1.90130 A14 2.07453 0.00014 0.00055 0.00091 0.00146 2.07599 A15 2.07453 0.00014 0.00055 0.00091 0.00146 2.07599 A16 2.13413 -0.00029 -0.00110 -0.00183 -0.00293 2.13121 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 Item Value Threshold Converged? Maximum Force 0.000314 0.000450 YES RMS Force 0.000122 0.000300 YES Maximum Displacement 0.002047 0.001800 NO RMS Displacement 0.000923 0.001200 YES Predicted change in Energy=-2.298228D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000902 0.002283 0.001657 2 1 0 -0.001080 0.000000 2.041883 3 1 0 1.716055 0.000000 1.106545 4 1 0 0.578836 1.693321 1.062653 5 5 0 0.513557 0.513698 0.942811 6 5 0 1.201417 -0.513698 2.205616 7 1 0 1.136139 -1.693321 2.085775 8 1 0 1.714072 -0.002283 3.146771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.040228 0.000000 3 H 2.040228 1.955354 0.000000 4 H 2.078300 2.040228 2.040228 0.000000 5 B 1.187491 1.317837 1.317837 1.187491 0.000000 6 B 2.562208 1.317837 1.317837 2.562208 1.767306 7 H 2.916742 2.040228 2.040228 3.581441 2.562208 8 H 3.581441 2.040228 2.040228 2.916742 2.562208 6 7 8 6 B 0.000000 7 H 1.187491 0.000000 8 H 1.187491 2.078300 0.000000 Stoichiometry B2H6 Framework group D2H[C2(B.B),C2"(H.H),SG"(H4)] Deg. of freedom 4 Full point group D2H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.458371 1.039150 0.000000 2 1 0 0.000000 0.000000 0.977677 3 1 0 0.000000 0.000000 -0.977677 4 1 0 1.458371 -1.039150 0.000000 5 5 0 0.883653 0.000000 0.000000 6 5 0 -0.883653 0.000000 0.000000 7 1 0 -1.458371 1.039150 0.000000 8 1 0 -1.458371 -1.039150 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 80.4769831 18.2488843 16.7787623 Standard basis: 6-311G(d) (5D, 7F) There are 15 symmetry adapted basis functions of AG symmetry. There are 7 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 7 symmetry adapted basis functions of B1U symmetry. There are 7 symmetry adapted basis functions of B2U symmetry. There are 12 symmetry adapted basis functions of B3U symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 54 basis functions, 94 primitive gaussians, 56 cartesian basis functions 8 alpha electrons 8 beta electrons nuclear repulsion energy 32.0730125082 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 54 RedAO= T NBF= 15 7 4 1 1 7 7 12 NBsUse= 54 1.00D-06 NBFU= 15 7 4 1 1 7 7 12 Initial guess read from the read-write file: Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (B2U) (AG) (B1G) Virtual (B2G) (AG) (AG) (B3U) (B2U) (B1G) (B1U) (B3U) (B1U) (AG) (B2U) (B3U) (B2G) (AG) (B2U) (B3U) (AG) (B1G) (B1U) (B3U) (B1G) (AG) (B3G) (AU) (B2U) (B1U) (AG) (AG) (B2G) (B3U) (B1G) (B3U) (B2G) (B2U) (B1U) (AG) (B1G) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (AG) (B3U) 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 integrals in memory in canonical form, NReq= 3060825. SCF Done: E(RB+HF-LYP) = -53.2953571349 A.U. after 6 cycles Convg = 0.1930D-08 -V/T = 2.0069 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000068536 0.000042935 -0.000125822 2 1 0.000077038 0.000000000 -0.000041963 3 1 -0.000077038 0.000000000 0.000041963 4 1 -0.000041642 0.000121628 -0.000076448 5 5 0.000123976 -0.000185173 0.000227601 6 5 -0.000123976 0.000185173 -0.000227601 7 1 0.000041642 -0.000121628 0.000076448 8 1 0.000068536 -0.000042935 0.000125822 ------------------------------------------------------------------- Cartesian Forces: Max 0.000227601 RMS 0.000113248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000116857 RMS 0.000061783 Search for a local minimum. Step number 3 out of a maximum of 39 All quantities printed in internal units (Hartrees-Bohrs-Radians) Update second derivatives using D2CorX and points 1 2 3 Trust test= 1.26D+00 RLast= 7.03D-03 DXMaxT set to 3.00D-01 Eigenvalues --- 0.03236 0.05117 0.05170 0.06533 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16333 Eigenvalues --- 0.17181 0.17469 0.17613 0.17641 0.25485 Eigenvalues --- 0.25485 0.25485 0.345801000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 RFO step: Lambda=-4.24459786D-07. Quartic linear search produced a step of 0.35218. Iteration 1 RMS(Cart)= 0.00047980 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.24403 0.00011 -0.00012 0.00038 0.00026 2.24429 R2 2.49035 -0.00004 -0.00029 -0.00014 -0.00043 2.48993 R3 2.49035 -0.00004 -0.00029 -0.00014 -0.00043 2.48993 R4 2.49035 -0.00004 -0.00029 -0.00014 -0.00043 2.48993 R5 2.49035 -0.00004 -0.00029 -0.00014 -0.00043 2.48993 R6 2.24403 0.00011 -0.00012 0.00038 0.00026 2.24429 R7 3.33972 -0.00001 -0.00129 0.00028 -0.00101 3.33871 R8 2.24403 0.00011 -0.00012 0.00038 0.00026 2.24429 R9 2.24403 0.00011 -0.00012 0.00038 0.00026 2.24429 A1 1.90130 0.00004 0.00023 0.00019 0.00042 1.90172 A2 1.90130 0.00004 0.00023 0.00019 0.00042 1.90172 A3 2.13121 -0.00012 -0.00103 -0.00047 -0.00150 2.12971 A4 2.07599 0.00006 0.00052 0.00023 0.00075 2.07674 A5 1.67174 -0.00002 0.00049 -0.00025 0.00024 1.67198 A6 1.90130 0.00004 0.00023 0.00019 0.00042 1.90172 A7 1.90130 0.00004 0.00023 0.00019 0.00042 1.90172 A8 2.07599 0.00006 0.00052 0.00023 0.00075 2.07674 A9 1.67174 -0.00002 0.00049 -0.00025 0.00024 1.67198 A10 1.90130 0.00004 0.00023 0.00019 0.00042 1.90172 A11 1.90130 0.00004 0.00023 0.00019 0.00042 1.90172 A12 1.90130 0.00004 0.00023 0.00019 0.00042 1.90172 A13 1.90130 0.00004 0.00023 0.00019 0.00042 1.90172 A14 2.07599 0.00006 0.00052 0.00023 0.00075 2.07674 A15 2.07599 0.00006 0.00052 0.00023 0.00075 2.07674 A16 2.13121 -0.00012 -0.00103 -0.00047 -0.00150 2.12971 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 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.001113 0.001800 YES RMS Displacement 0.000480 0.001200 YES Predicted change in Energy=-4.238973D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.1875 -DE/DX = 0.0001 ! ! R2 R(2,5) 1.3178 -DE/DX = 0.0 ! ! R3 R(2,6) 1.3178 -DE/DX = 0.0 ! ! R4 R(3,5) 1.3178 -DE/DX = 0.0 ! ! R5 R(3,6) 1.3178 -DE/DX = 0.0 ! ! R6 R(4,5) 1.1875 -DE/DX = 0.0001 ! ! R7 R(5,6) 1.7673 -DE/DX = 0.0 ! ! R8 R(6,7) 1.1875 -DE/DX = 0.0001 ! ! R9 R(6,8) 1.1875 -DE/DX = 0.0001 ! ! A1 A(1,5,2) 108.9366 -DE/DX = 0.0 ! ! A2 A(1,5,3) 108.9366 -DE/DX = 0.0 ! ! A3 A(1,5,4) 122.1091 -DE/DX = -0.0001 ! ! A4 A(1,5,6) 118.9455 -DE/DX = 0.0001 ! ! A5 A(2,5,3) 95.7836 -DE/DX = 0.0 ! ! A6 A(2,5,4) 108.9366 -DE/DX = 0.0 ! ! A7 A(3,5,4) 108.9366 -DE/DX = 0.0 ! ! A8 A(4,5,6) 118.9455 -DE/DX = 0.0001 ! ! A9 A(2,6,3) 95.7836 -DE/DX = 0.0 ! ! A10 A(2,6,7) 108.9366 -DE/DX = 0.0 ! ! A11 A(2,6,8) 108.9366 -DE/DX = 0.0 ! ! A12 A(3,6,7) 108.9366 -DE/DX = 0.0 ! ! A13 A(3,6,8) 108.9366 -DE/DX = 0.0 ! ! A14 A(5,6,7) 118.9455 -DE/DX = 0.0001 ! ! A15 A(5,6,8) 118.9455 -DE/DX = 0.0001 ! ! A16 A(7,6,8) 122.1091 -DE/DX = -0.0001 ! ! D1 D(1,5,6,7) 0.0 -DE/DX = 0.0 ! ! D2 D(1,5,6,8) 180.0 -DE/DX = 0.0 ! ! D3 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D4 D(4,5,6,8) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.000902 0.002283 0.001657 2 1 0 -0.001080 0.000000 2.041883 3 1 0 1.716055 0.000000 1.106545 4 1 0 0.578836 1.693321 1.062653 5 5 0 0.513557 0.513698 0.942811 6 5 0 1.201417 -0.513698 2.205616 7 1 0 1.136139 -1.693321 2.085775 8 1 0 1.714072 -0.002283 3.146771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.040228 0.000000 3 H 2.040228 1.955354 0.000000 4 H 2.078300 2.040228 2.040228 0.000000 5 B 1.187491 1.317837 1.317837 1.187491 0.000000 6 B 2.562208 1.317837 1.317837 2.562208 1.767306 7 H 2.916742 2.040228 2.040228 3.581441 2.562208 8 H 3.581441 2.040228 2.040228 2.916742 2.562208 6 7 8 6 B 0.000000 7 H 1.187491 0.000000 8 H 1.187491 2.078300 0.000000 Stoichiometry B2H6 Framework group D2H[C2(B.B),C2"(H.H),SG"(H4)] Deg. of freedom 4 Full point group D2H Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.458371 1.039150 0.000000 2 1 0 0.000000 0.000000 0.977677 3 1 0 0.000000 0.000000 -0.977677 4 1 0 1.458371 -1.039150 0.000000 5 5 0 0.883653 0.000000 0.000000 6 5 0 -0.883653 0.000000 0.000000 7 1 0 -1.458371 1.039150 0.000000 8 1 0 -1.458371 -1.039150 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 80.4769831 18.2488843 16.7787623 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (B2U) (AG) (B1G) Virtual (B2G) (AG) (AG) (B3U) (B2U) (B1G) (B1U) (B3U) (B1U) (AG) (B2U) (B3U) (B2G) (AG) (B2U) (B3U) (AG) (B1G) (B1U) (B3U) (B1G) (AG) (B3G) (AU) (B2U) (B1U) (AG) (AG) (B2G) (B3U) (B1G) (B3U) (B2G) (B2U) (B1U) (AG) (B1G) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (AG) (B3U) The electronic state is 1-AG. Alpha occ. eigenvalues -- -6.76302 -6.76276 -0.67251 -0.46566 -0.43255 Alpha occ. eigenvalues -- -0.39443 -0.38032 -0.33611 Alpha virt. eigenvalues -- -0.03998 0.04147 0.07771 0.10001 0.10239 Alpha virt. eigenvalues -- 0.15682 0.16532 0.16920 0.19577 0.19938 Alpha virt. eigenvalues -- 0.20990 0.27403 0.31717 0.39246 0.46749 Alpha virt. eigenvalues -- 0.47785 0.48143 0.50012 0.50436 0.54548 Alpha virt. eigenvalues -- 0.54969 0.57081 0.67116 0.86114 0.98888 Alpha virt. eigenvalues -- 1.01352 1.02625 1.11881 1.14092 1.15133 Alpha virt. eigenvalues -- 1.29188 1.32767 1.78026 1.86286 1.87219 Alpha virt. eigenvalues -- 1.88958 1.98816 2.08793 2.29184 2.39447 Alpha virt. eigenvalues -- 2.43262 2.57442 2.62724 2.70989 14.04309 Alpha virt. eigenvalues -- 14.28908 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.545007 -0.012728 -0.012728 -0.011484 0.431514 -0.033004 2 H -0.012728 0.520608 -0.042288 -0.012728 0.199587 0.199587 3 H -0.012728 -0.042288 0.520608 -0.012728 0.199587 0.199587 4 H -0.011484 -0.012728 -0.012728 0.545007 0.431514 -0.033004 5 B 0.431514 0.199587 0.199587 0.431514 4.022218 0.135661 6 B -0.033004 0.199587 0.199587 -0.033004 0.135661 4.022218 7 H -0.000044 -0.012728 -0.012728 0.003140 -0.033004 0.431514 8 H 0.003140 -0.012728 -0.012728 -0.000044 -0.033004 0.431514 7 8 1 H -0.000044 0.003140 2 H -0.012728 -0.012728 3 H -0.012728 -0.012728 4 H 0.003140 -0.000044 5 B -0.033004 -0.033004 6 B 0.431514 0.431514 7 H 0.545007 -0.011484 8 H -0.011484 0.545007 Mulliken atomic charges: 1 1 H 0.090327 2 H 0.173417 3 H 0.173417 4 H 0.090327 5 B -0.354072 6 B -0.354072 7 H 0.090327 8 H 0.090327 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 B 0.173417 6 B -0.173417 7 H 0.000000 8 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 119.3482 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= -19.0755 YY= -18.0894 ZZ= -15.0654 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.6654 YY= -0.6793 ZZ= 2.3447 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -132.4993 YYYY= -48.5029 ZZZZ= -26.4823 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -30.0368 XXZZ= -25.3323 YYZZ= -13.3279 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.207301250823D+01 E-N=-1.852116206266D+02 KE= 5.292974177030D+01 Symmetry AG KE= 2.506444851831D+01 Symmetry B1G KE= 1.586027606166D+00 Symmetry B2G KE= 6.350616012033D-32 Symmetry B3G KE= 5.958381043835D-32 Symmetry AU KE= 1.415653715010D-31 Symmetry B1U KE= 1.399387152038D+00 Symmetry B2U KE= 1.368665878005D+00 Symmetry B3U KE= 2.351121261578D+01 Final structure in terms of initial Z-matrix: H H,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 B,1,B4,2,A3,3,D2,0 B,5,B5,1,A4,2,D3,0 H,6,B6,5,A5,1,D4,0 H,6,B7,5,A6,1,D5,0 Variables: B1=2.04022839 B2=1.95535433 B3=2.04022839 B4=1.18749056 B5=1.76730619 B6=1.18749056 B7=1.18749056 A1=61.36684321 A2=61.23846469 A3=37.6595 A4=118.94546262 A5=118.94546262 A6=118.94546262 D1=71.14753629 D2=-44.97349488 D3=51.65869958 D4=0. D5=180. 1|1|UNPC-UNK|FOpt|RB3LYP|6-311G(d)|B2H6|PCUSER|06-Dec-2010|0||# opt b3 lyp/6-311g(d) geom=connectivity||DFT B3LYP6-311gdG B2H6||0,1|H,0.00090 23294,0.0022825602,0.0016565361|H,-0.0010802951,0.0000000002,2.0418826 905|H,1.7160549862,0.0000000005,1.106544791|H,0.5788357067,1.693321495 2,1.0626525605|B,0.5135572584,0.5136983977,0.942811456|B,1.2014174327, -0.513698397,2.2056160254|H,1.1361389844,-1.6933214945,2.085774921|H,1 .7140723617,-0.0022825595,3.1467709453||Version=IA32W-G03RevE.01|State =1-AG|HF=-53.2953571|RMSD=1.930e-009|RMSF=1.132e-004|Thermal=0.|Dipole =0.,0.,0.|PG=D02H [C2(B1.B1),C2"(H1.H1),SG"(H4)]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 03 at Mon Dec 06 17:06:17 2010.