Entering Link 1 = C:\G09W\l1.exe PID= 1236. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.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: EM64W-G09RevC.01 23-Sep-2011 12-Nov-2012 ****************************************** %chk=H:\Labs\3rd Year\Computational\Module 1\3rdyearlab\bh3_opt_631g_dp.chk ---------------------------------------- # opt b3lyp/6-31g(d,p) 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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=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=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 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; --------------- bh3_opt_631g_dp --------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: B 0. 0. 0.00055 H 0. 0. -1.19408 H 0. 1.03545 0.59566 H 0. -1.03545 0.59566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1946 estimate D2E/DX2 ! ! R2 R(1,3) 1.1943 estimate D2E/DX2 ! ! R3 R(1,4) 1.1943 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.8876 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.8876 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.2247 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000551 2 1 0 0.000000 0.000000 -1.194080 3 1 0 0.000000 1.035448 0.595663 4 1 0 0.000000 -1.035448 0.595663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194631 0.000000 3 H 1.194283 2.067688 0.000000 4 H 1.194283 2.067688 2.070896 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 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 5 0 0.000000 0.000000 0.000551 2 1 0 0.000000 0.000000 -1.194080 3 1 0 0.000000 1.035448 0.595663 4 1 0 0.000000 -1.035448 0.595663 --------------------------------------------------------------------- Rotational constants (GHZ): 234.8231632 233.8543593 117.1688800 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4131204417 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 15 2 5 8 NBsUse= 30 1.00D-06 NBFU= 15 2 5 8 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 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) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) 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=1020563. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.6153169639 A.U. after 9 cycles Convg = 0.7534D-08 -V/T = 2.0115 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.77205 -0.51222 -0.35088 -0.35029 Alpha virt. eigenvalues -- -0.06613 0.16748 0.17846 0.17914 0.38133 Alpha virt. eigenvalues -- 0.38151 0.44398 0.47438 0.90175 0.90301 Alpha virt. eigenvalues -- 0.91163 1.17063 1.17112 1.57436 1.61721 Alpha virt. eigenvalues -- 1.61972 2.00623 2.21085 2.38933 2.39124 Alpha virt. eigenvalues -- 2.54726 2.54994 2.99734 3.23922 3.24117 Alpha virt. eigenvalues -- 3.46446 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673707 0.410409 0.410482 0.410482 2 H 0.410409 0.672192 -0.025434 -0.025434 3 H 0.410482 -0.025434 0.671742 -0.025196 4 H 0.410482 -0.025434 -0.025196 0.671742 Mulliken atomic charges: 1 1 B 0.094920 2 H -0.031733 3 H -0.031594 4 H -0.031594 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 33.8944 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0022 Tot= 0.0022 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9847 YY= -9.0196 ZZ= -9.0283 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3595 YY= -0.6754 ZZ= -0.6841 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1139 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0013 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1158 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.6349 YYYY= -22.6077 ZZZZ= -22.5897 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.1081 XXZZ= -5.1023 YYZZ= -7.5355 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.413120441663D+00 E-N=-7.539391555474D+01 KE= 2.631167441759D+01 Symmetry A1 KE= 2.485724228891D+01 Symmetry A2 KE= 4.547291218411D-35 Symmetry B1 KE= 4.134135616665D-33 Symmetry B2 KE= 1.454432128678D+00 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 5 0.000000000 0.000000000 -0.000468083 2 1 0.000000000 0.000000000 0.001046238 3 1 0.000000000 -0.000939605 -0.000289077 4 1 0.000000000 0.000939605 -0.000289077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046238 RMS 0.000520141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001046238 RMS 0.000664780 Search for a local minimum. Step number 1 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25061 R2 0.00000 0.25087 R3 0.00000 0.00000 0.25087 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.00230 0.16000 0.16000 0.25061 0.25087 Eigenvalues --- 0.25087 RFO step: Lambda=-1.26994549D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00273894 RMS(Int)= 0.00000172 Iteration 2 RMS(Cart)= 0.00000158 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.71D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25753 -0.00105 0.00000 -0.00417 -0.00417 2.25335 R2 2.25687 -0.00096 0.00000 -0.00382 -0.00382 2.25305 R3 2.25687 -0.00096 0.00000 -0.00382 -0.00382 2.25305 A1 2.09243 0.00016 0.00000 0.00102 0.00102 2.09346 A2 2.09243 0.00016 0.00000 0.00102 0.00102 2.09346 A3 2.09832 -0.00033 0.00000 -0.00205 -0.00205 2.09627 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001046 0.000450 NO RMS Force 0.000665 0.000300 NO Maximum Displacement 0.004462 0.001800 NO RMS Displacement 0.002739 0.001200 NO Predicted change in Energy=-6.349727D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.000026 2 1 0 0.000000 0.000000 -1.192448 3 1 0 0.000000 1.033087 0.595135 4 1 0 0.000000 -1.033087 0.595135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192422 0.000000 3 H 1.192260 2.064636 0.000000 4 H 1.192260 2.064636 2.066173 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 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 5 0 0.000000 0.000000 0.000262 2 1 0 0.000000 0.000000 -1.192160 3 1 0 0.000000 1.033087 0.595424 4 1 0 0.000000 -1.033087 0.595424 --------------------------------------------------------------------- Rotational constants (GHZ): 235.3913208 234.9246668 117.5788811 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 5 symmetry adapted basis functions of B1 symmetry. There are 8 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260790946 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 15 2 5 8 NBsUse= 30 1.00D-06 NBFU= 15 2 5 8 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) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (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=1020563. SCF Done: E(RB3LYP) = -26.6153235177 A.U. after 6 cycles Convg = 0.2264D-08 -V/T = 2.0113 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 5 0.000000000 0.000000000 -0.000221941 2 1 0.000000000 0.000000000 0.000018136 3 1 0.000000000 -0.000033021 0.000101902 4 1 0.000000000 0.000033021 0.000101902 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221941 RMS 0.000077747 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000157385 RMS 0.000074138 Search for a local minimum. Step number 2 out of a maximum of 20 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 DE= -6.55D-06 DEPred=-6.35D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 7.27D-03 DXNew= 5.0454D-01 2.1821D-02 Trust test= 1.03D+00 RLast= 7.27D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25028 R2 0.00294 0.25667 R3 0.00294 0.00579 0.25667 A1 0.00639 0.00558 0.00558 0.15848 A2 0.00639 0.00558 0.00558 -0.00152 0.15848 A3 -0.01277 -0.01117 -0.01117 0.00305 0.00305 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15391 D1 0.00000 0.00230 ITU= 1 0 Eigenvalues --- 0.00230 0.14553 0.16000 0.24962 0.25087 Eigenvalues --- 0.26846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-9.76965388D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03157 -0.03157 Iteration 1 RMS(Cart)= 0.00047782 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.71D-11 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.25335 -0.00002 -0.00013 -0.00002 -0.00015 2.25320 R2 2.25305 0.00002 -0.00012 0.00014 0.00002 2.25307 R3 2.25305 0.00002 -0.00012 0.00014 0.00002 2.25307 A1 2.09346 0.00008 0.00003 0.00049 0.00053 2.09398 A2 2.09346 0.00008 0.00003 0.00049 0.00053 2.09398 A3 2.09627 -0.00016 -0.00006 -0.00099 -0.00105 2.09522 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.000576 0.001800 YES RMS Displacement 0.000478 0.001200 YES Predicted change in Energy=-1.261607D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1924 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1923 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1923 -DE/DX = 0.0 ! ! A1 A(2,1,3) 119.9463 -DE/DX = 0.0001 ! ! A2 A(2,1,4) 119.9463 -DE/DX = 0.0001 ! ! A3 A(3,1,4) 120.1075 -DE/DX = -0.0002 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.000026 2 1 0 0.000000 0.000000 -1.192448 3 1 0 0.000000 1.033087 0.595135 4 1 0 0.000000 -1.033087 0.595135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192422 0.000000 3 H 1.192260 2.064636 0.000000 4 H 1.192260 2.064636 2.066173 0.000000 Stoichiometry BH3 Framework group C2V[C2(HB),SGV(H2)] Deg. of freedom 3 Full point group C2V NOp 4 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 5 0 0.000000 0.000000 0.000262 2 1 0 0.000000 0.000000 -1.192160 3 1 0 0.000000 1.033087 0.595424 4 1 0 0.000000 -1.033087 0.595424 --------------------------------------------------------------------- Rotational constants (GHZ): 235.3913208 234.9246668 117.5788811 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) Virtual (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35094 -0.35065 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17913 0.17946 0.38110 Alpha virt. eigenvalues -- 0.38119 0.44414 0.47384 0.90299 0.90359 Alpha virt. eigenvalues -- 0.91302 1.17073 1.17097 1.57603 1.62002 Alpha virt. eigenvalues -- 1.62123 2.00618 2.21192 2.39189 2.39281 Alpha virt. eigenvalues -- 2.55151 2.55280 3.00185 3.24444 3.24537 Alpha virt. eigenvalues -- 3.46267 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673012 0.410793 0.410827 0.410827 2 H 0.410793 0.671683 -0.025460 -0.025460 3 H 0.410827 -0.025460 0.671471 -0.025346 4 H 0.410827 -0.025460 -0.025346 0.671471 Mulliken atomic charges: 1 1 B 0.094541 2 H -0.031556 3 H -0.031493 4 H -0.031493 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 33.8255 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0010 Tot= 0.0010 Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.9774 YY= -9.0150 ZZ= -9.0191 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3598 YY= -0.6778 ZZ= -0.6819 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.1128 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0006 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.1137 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6.6224 YYYY= -22.5372 ZZZZ= -22.5286 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -5.0918 XXZZ= -5.0890 YYZZ= -7.5122 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426079094599D+00 E-N=-7.542492770049D+01 KE= 2.631795596640D+01 Symmetry A1 KE= 2.486137836631D+01 Symmetry A2 KE= 4.527263870771D-35 Symmetry B1 KE= 4.139790559324D-33 Symmetry B2 KE= 1.456577600091D+00 1|1|UNPC-CHWS-LAP82|FOpt|RB3LYP|6-31G(d,p)|B1H3|AM4010|12-Nov-2012|0|| # opt b3lyp/6-31g(d,p) geom=connectivity||bh3_opt_631g_dp||0,1|B,0.,0. ,-0.0000259898|H,0.,0.,-1.1924479439|H,0.,1.0330865773,0.5951354668|H, 0.,-1.0330865773,0.5951354668||Version=EM64W-G09RevC.01|State=1-A1|HF= -26.6153235|RMSD=2.264e-009|RMSF=7.775e-005|Dipole=0.,0.,0.0003987|Qua drupole=1.0109411,-0.5039425,-0.5069986,0.,0.,0.|PG=C02V [C2(H1B1),SGV (H2)]||@ The cat could very well be man's best friend but would never stoop to admitting it. -- Doug Larson Job cpu time: 0 days 0 hours 0 minutes 11.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 12 13:35:40 2012.