Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3420. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 14-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\rs6112\Yr3CompLab\RS_BH3_OPT_321G_DP.chk Default route: MaxDisk=10GB ----------------------------------------------------------- # opt b3lyp/3-21g geom=connectivity integral=grid=ultrafine ----------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------- BH3 optimisation ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0.00003 0. H -0.60601 1.02722 0. H 1.19238 0.01127 0. H -0.58636 -1.03864 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1926 estimate D2E/DX2 ! ! R2 R(1,3) 1.1924 estimate D2E/DX2 ! ! R3 R(1,4) 1.1928 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.999 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0146 estimate D2E/DX2 ! ! A3 A(3,1,4) 119.9864 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 0.000029 0.000000 2 1 0 -0.606013 1.027224 0.000000 3 1 0 1.192376 0.011274 0.000000 4 1 0 -0.586363 -1.038642 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192636 0.000000 3 H 1.192429 2.065516 0.000000 4 H 1.192753 2.065959 2.065487 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000029 0.000000 2 1 0 -0.606013 1.027224 0.000000 3 1 0 1.192376 0.011274 0.000000 4 1 0 -0.586363 -1.038642 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1123189 234.9731621 117.5213600 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4242625005 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 5.24D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 ExpMin= 1.24D-01 ExpMax= 1.16D+02 ExpMxC= 1.16D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=889359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -26.4622597126 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0127 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.72997 -0.51792 -0.35700 -0.35697 Alpha virt. eigenvalues -- -0.07451 0.18898 0.18902 0.19282 0.40222 Alpha virt. eigenvalues -- 0.40224 0.46376 0.60704 1.09481 1.14375 Alpha virt. eigenvalues -- 1.14384 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.848771 0.401376 0.401382 0.401364 2 H 0.401376 0.627823 -0.023426 -0.023400 3 H 0.401382 -0.023426 0.627828 -0.023432 4 H 0.401364 -0.023400 -0.023432 0.627850 Mulliken charges: 1 1 B -0.052892 2 H 0.017627 3 H 0.017647 4 H 0.017618 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.4718 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.0002 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3087 YY= -9.3084 ZZ= -7.2538 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6851 YY= -0.6847 ZZ= 1.3698 XY= -0.0002 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0769 YYY= -0.0018 ZZZ= 0.0000 XYY= -0.0757 XXY= 0.0023 XXZ= 0.0000 XZZ= 0.0004 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.4874 YYYY= -23.4942 ZZZZ= -7.4010 XXXY= -0.0003 XXXZ= 0.0000 YYYX= -0.0001 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8302 XXZZ= -5.3340 YYZZ= -5.3355 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.424262500502D+00 E-N=-7.499009394234D+01 KE= 2.612921947768D+01 Symmetry A' KE= 2.612921947768D+01 Symmetry A" KE= 0.000000000000D+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 -0.000102879 -0.000056580 0.000000000 2 1 -0.000430892 0.000702758 0.000000000 3 1 0.000930932 0.000015437 0.000000000 4 1 -0.000397160 -0.000661615 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000930932 RMS 0.000423838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000931036 RMS 0.000553217 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 0.25211 R2 0.00000 0.25226 R3 0.00000 0.00000 0.25202 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 0.25202 0.25211 Eigenvalues --- 0.25226 RFO step: Lambda=-8.49901153D-06 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00219479 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.57D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25376 0.00082 0.00000 0.00327 0.00327 2.25703 R2 2.25336 0.00093 0.00000 0.00369 0.00369 2.25705 R3 2.25398 0.00077 0.00000 0.00306 0.00306 2.25704 A1 2.09438 0.00001 0.00000 0.00003 0.00003 2.09441 A2 2.09465 -0.00003 0.00000 -0.00016 -0.00016 2.09449 A3 2.09416 0.00002 0.00000 0.00013 0.00013 2.09429 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000931 0.000450 NO RMS Force 0.000553 0.000300 NO Maximum Displacement 0.003638 0.001800 NO RMS Displacement 0.002195 0.001200 NO Predicted change in Energy=-4.249506D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.000027 -0.000009 0.000000 2 1 0 -0.606987 1.028636 0.000000 3 1 0 1.194301 0.011292 0.000000 4 1 0 -0.587287 -1.040034 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194366 0.000000 3 H 1.194382 2.068726 0.000000 4 H 1.194372 2.068763 2.068657 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000017 0.000000 2 1 0 0.477106 1.094951 0.000000 3 1 0 0.709682 -0.960660 0.000000 4 1 0 -1.186787 -0.134375 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3616846 234.3334335 117.1737791 Standard basis: 3-21G (6D, 7F) There are 13 symmetry adapted cartesian basis functions of A' symmetry. There are 2 symmetry adapted cartesian basis functions of A" symmetry. There are 13 symmetry adapted basis functions of A' symmetry. There are 2 symmetry adapted basis functions of A" symmetry. 15 basis functions, 24 primitive gaussians, 15 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4132752447 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 15 RedAO= T EigKep= 5.27D-02 NBF= 13 2 NBsUse= 15 1.00D-06 EigRej= -1.00D+00 NBFU= 13 2 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\rs6112\Yr3CompLab\RS_BH3_OPT_321G_DP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.890659 0.000000 0.000000 0.454672 Ang= 54.09 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=889359. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -26.4622639422 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0129 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 0.000012944 -0.000007790 0.000000000 2 1 0.000005573 -0.000014839 0.000000000 3 1 -0.000020520 0.000004365 0.000000000 4 1 0.000002003 0.000018264 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020520 RMS 0.000010235 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000020478 RMS 0.000012451 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.23D-06 DEPred=-4.25D-06 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 5.81D-03 DXNew= 5.0454D-01 1.7421D-02 Trust test= 9.95D-01 RLast= 5.81D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25348 R2 0.00183 0.25464 R3 0.00151 0.00196 0.25364 A1 0.00013 0.00015 0.00012 0.16000 A2 0.00073 0.00082 0.00068 0.00000 0.15996 A3 -0.00086 -0.00097 -0.00080 0.00000 0.00004 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.15997 D1 0.00000 0.00230 ITU= 1 0 Eigenvalues --- 0.00230 0.15988 0.16000 0.25205 0.25217 Eigenvalues --- 0.25759 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-2.19415422D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.97971 0.02029 Iteration 1 RMS(Cart)= 0.00005163 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.85D-15 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25703 -0.00002 -0.00007 0.00001 -0.00006 2.25696 R2 2.25705 -0.00002 -0.00007 0.00000 -0.00008 2.25698 R3 2.25704 -0.00002 -0.00006 0.00000 -0.00007 2.25697 A1 2.09441 0.00000 0.00000 -0.00001 -0.00001 2.09440 A2 2.09449 -0.00001 0.00000 -0.00005 -0.00005 2.09444 A3 2.09429 0.00001 0.00000 0.00006 0.00005 2.09434 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000085 0.001800 YES RMS Displacement 0.000052 0.001200 YES Predicted change in Energy=-2.251882D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1944 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1944 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1944 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0009 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0053 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.9938 -DE/DX = 0.0 ! ! 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 -0.000027 -0.000009 0.000000 2 1 0 -0.606987 1.028636 0.000000 3 1 0 1.194301 0.011292 0.000000 4 1 0 -0.587287 -1.040034 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194366 0.000000 3 H 1.194382 2.068726 0.000000 4 H 1.194372 2.068763 2.068657 0.000000 Stoichiometry BH3 Framework group CS[SG(BH3)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000017 0.000000 2 1 0 0.477106 1.094951 0.000000 3 1 0 0.709682 -0.960660 0.000000 4 1 0 -1.186787 -0.134375 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.3616846 234.3334335 117.1737791 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') Virtual (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -6.73049 -0.51764 -0.35681 -0.35680 Alpha virt. eigenvalues -- -0.07458 0.18858 0.18860 0.19190 0.40231 Alpha virt. eigenvalues -- 0.40232 0.46360 0.60782 1.09340 1.14256 Alpha virt. eigenvalues -- 1.14259 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.849389 0.401082 0.401078 0.401079 2 H 0.401082 0.628066 -0.023347 -0.023344 3 H 0.401078 -0.023347 0.628080 -0.023353 4 H 0.401079 -0.023344 -0.023353 0.628074 Mulliken charges: 1 1 B -0.052628 2 H 0.017543 3 H 0.017542 4 H 0.017543 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 34.5305 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.3143 YY= -9.3142 ZZ= -7.2605 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6846 YY= -0.6845 ZZ= 1.3692 XY= 0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0737 YYY= 0.0259 ZZZ= 0.0000 XYY= 0.0736 XXY= -0.0259 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23.5459 YYYY= -23.5462 ZZZZ= -7.4127 XXXY= -0.0001 XXXZ= 0.0000 YYYX= -0.0002 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.8486 XXZZ= -5.3473 YYZZ= -5.3473 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0001 N-N= 7.413275244680D+00 E-N=-7.496406374594D+01 KE= 2.612408284192D+01 Symmetry A' KE= 2.612408284192D+01 Symmetry A" KE= 0.000000000000D+00 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RB3LYP|3-21G|B1H3|RS6112|14-Oct-20 14|0||# opt b3lyp/3-21g geom=connectivity integral=grid=ultrafine||BH3 optimisation||0,1|B,-0.0000272228,-0.000009035,0.|H,-0.6069869108,1.0 286360776,0.|H,1.1943013279,0.0112915615,0.|H,-0.5872871942,-1.0400336 041,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-26.4622639|RMSD=5.550e -009|RMSF=1.024e-005|Dipole=-0.0000207,0.0000137,0.|Quadrupole=-0.5090 385,-0.5089024,1.0179409,-0.0000542,0.,0.|PG=CS [SG(B1H3)]||@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 0 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 14 13:12:22 2014.