Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11916. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 07-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jr817\Desktop\2ndyearlab\test2_63G.chk Default route: MaxDisk=10GB ------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity pop=full ------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. 0. H 0. 1.19452 0. H -1.03449 -0.59726 0. H 1.03449 -0.59726 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1945 estimate D2E/DX2 ! ! R2 R(1,3) 1.1945 estimate D2E/DX2 ! ! R3 R(1,4) 1.1945 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 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 0.000000 2 1 0 0.000000 1.194522 0.000000 3 1 0 -1.034486 -0.597261 0.000000 4 1 0 1.034486 -0.597261 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.194522 0.000000 3 H 1.194522 2.068973 0.000000 4 H 1.194522 2.068973 2.068972 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 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 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.194522 0.000000 3 1 0 -1.034486 -0.597261 0.000000 4 1 0 1.034486 -0.597261 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 234.2893181 234.2893181 117.1446590 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4123540130 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.22D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 ExpMin= 1.27D-01 ExpMax= 2.07D+03 ExpMxC= 3.11D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=992019. 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) = -26.6153171237 A.U. after 9 cycles NFock= 9 Conv=0.13D-08 -V/T= 2.0116 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (A1') (E') (E') Virtual (A2") (A1') (E') (E') (E') (E') (A2") (A1') (E') (E') (A1') (E") (E") (A1') (E') (E') (A2') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -6.77209 -0.51220 -0.35057 -0.35057 Alpha virt. eigenvalues -- -0.06614 0.16743 0.17877 0.17877 0.38144 Alpha virt. eigenvalues -- 0.38144 0.44396 0.47441 0.90233 0.90233 Alpha virt. eigenvalues -- 0.91153 1.17088 1.17088 1.57427 1.61834 Alpha virt. eigenvalues -- 1.61834 2.00622 2.21079 2.39016 2.39016 Alpha virt. eigenvalues -- 2.54840 2.54840 2.99707 3.23992 3.23992 Alpha virt. eigenvalues -- 3.46455 Molecular Orbital Coefficients: 1 2 3 4 5 (A1')--O (A1')--O (E')--O (E')--O (A2")--V Eigenvalues -- -6.77209 -0.51220 -0.35057 -0.35057 -0.06614 1 1 B 1S 0.99267 -0.19921 0.00000 0.00000 0.00000 2 2S 0.05457 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.40947 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.40947 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48425 6 3S -0.01699 0.28049 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12759 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12759 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61537 10 4XX -0.00972 0.00903 0.00000 -0.02256 0.00000 11 4YY -0.00972 0.00903 0.00000 0.02256 0.00000 12 4ZZ -0.01012 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02605 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00070 0.16238 0.00000 0.28042 0.00000 17 2S 0.00306 0.11359 0.00000 0.29250 0.00000 18 3PX 0.00000 0.00000 0.00585 0.00000 0.00000 19 3PY -0.00030 -0.01019 0.00000 -0.00844 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01421 21 3 H 1S -0.00070 0.16238 -0.24285 -0.14021 0.00000 22 2S 0.00306 0.11359 -0.25331 -0.14625 0.00000 23 3PX 0.00026 0.00882 -0.00487 -0.00619 0.00000 24 3PY 0.00015 0.00509 -0.00619 0.00227 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01421 26 4 H 1S -0.00070 0.16238 0.24285 -0.14021 0.00000 27 2S 0.00306 0.11359 0.25331 -0.14625 0.00000 28 3PX -0.00026 -0.00882 -0.00487 0.00619 0.00000 29 3PY 0.00015 0.00509 0.00619 0.00227 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01421 6 7 8 9 10 (A1')--V (E')--V (E')--V (E')--V (E')--V Eigenvalues -- 0.16743 0.17877 0.17877 0.38144 0.38144 1 1 B 1S -0.16556 0.00000 0.00000 0.00000 0.00000 2 2S 0.24505 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.32013 -0.98506 0.00000 4 2PY 0.00000 -0.32013 0.00000 0.00000 -0.98506 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.55746 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 1.84035 1.34529 0.00000 8 3PY 0.00000 -1.84035 0.00000 0.00000 1.34529 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00861 -0.02899 0.00000 0.00000 0.03365 11 4YY 0.00861 0.02899 0.00000 0.00000 -0.03365 12 4ZZ 0.02877 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.03348 0.03886 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.07872 0.11087 0.00000 0.00000 -0.22032 17 2S -1.25814 1.91178 0.00000 0.00000 -0.10582 18 3PX 0.00000 0.00000 0.02361 0.00434 0.00000 19 3PY -0.00572 0.00370 0.00000 0.00000 0.03967 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07872 -0.05544 0.09602 0.19080 0.11016 22 2S -1.25814 -0.95589 1.65565 0.09165 0.05291 23 3PX 0.00495 0.01183 0.00313 0.03084 0.01530 24 3PY 0.00286 -0.01678 -0.01183 0.01530 0.01317 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07872 -0.05544 -0.09602 -0.19080 0.11016 27 2S -1.25814 -0.95589 -1.65565 -0.09165 0.05291 28 3PX -0.00495 -0.01183 0.00313 0.03084 -0.01530 29 3PY 0.00286 -0.01678 0.01183 -0.01530 0.01317 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A2")--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 0.44396 0.47441 0.90233 0.90233 0.91153 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05059 2 2S 0.00000 -1.49951 0.00000 0.00000 -1.40777 3 2PX 0.00000 0.00000 -0.59210 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.59210 0.00000 5 2PZ 1.17927 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74247 0.00000 0.00000 3.37341 7 3PX 0.00000 0.00000 1.45614 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.45614 0.00000 9 3PZ -1.12332 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14039 0.00000 0.36951 0.15823 11 4YY 0.00000 -0.14039 0.00000 -0.36951 0.15823 12 4ZZ 0.00000 0.04435 0.00000 0.00000 -0.25938 13 4XY 0.00000 0.00000 -0.42667 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.28224 0.00000 -0.84512 0.61253 17 2S 0.00000 -0.36371 0.00000 1.87359 -1.40362 18 3PX 0.00000 0.00000 -0.04923 0.00000 0.00000 19 3PY 0.00000 -0.00404 0.00000 -0.07598 0.05268 20 3PZ 0.01314 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28224 -0.73189 0.42256 0.61253 22 2S 0.00000 -0.36371 1.62258 -0.93680 -1.40362 23 3PX 0.00000 0.00350 0.04468 -0.05421 -0.04563 24 3PY 0.00000 0.00202 0.05421 0.01792 -0.02634 25 3PZ 0.01314 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28224 0.73189 0.42256 0.61253 27 2S 0.00000 -0.36371 -1.62258 -0.93680 -1.40362 28 3PX 0.00000 -0.00350 0.04468 0.05421 0.04563 29 3PY 0.00000 0.00202 -0.05421 0.01792 -0.02634 30 3PZ 0.01314 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 (E")--V (E")--V (A1')--V (E')--V (E')--V Eigenvalues -- 1.17088 1.17088 1.57427 1.61834 1.61834 1 1 B 1S 0.00000 0.00000 0.06743 0.00000 0.00000 2 2S 0.00000 0.00000 -0.00867 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.18304 4 2PY 0.00000 0.00000 0.00000 -0.18304 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57399 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.40612 8 3PY 0.00000 0.00000 0.00000 -0.40612 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42573 0.69974 0.00000 11 4YY 0.00000 0.00000 -0.42573 -0.69974 0.00000 12 4ZZ 0.00000 0.00000 1.08823 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.80799 14 4XZ 0.86943 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.86943 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41191 0.74321 0.00000 17 2S 0.00000 0.00000 0.00204 -0.11243 0.00000 18 3PX 0.00000 0.00000 0.00000 0.00000 0.28363 19 3PY 0.00000 0.00000 0.07654 0.15154 0.00000 20 3PZ 0.00000 0.22794 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41191 -0.37161 -0.64364 22 2S 0.00000 0.00000 0.00204 0.05622 0.09737 23 3PX 0.00000 0.00000 -0.06629 -0.05720 0.18456 24 3PY 0.00000 0.00000 -0.03827 0.25061 -0.05720 25 3PZ -0.19740 -0.11397 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41191 -0.37161 0.64364 27 2S 0.00000 0.00000 0.00204 0.05622 -0.09737 28 3PX 0.00000 0.00000 0.06629 0.05720 0.18456 29 3PY 0.00000 0.00000 -0.03827 0.25061 0.05720 30 3PZ 0.19740 -0.11397 0.00000 0.00000 0.00000 21 22 23 24 25 (A2')--V (A2")--V (E")--V (E")--V (E')--V Eigenvalues -- 2.00622 2.21079 2.39016 2.39016 2.54840 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.29527 5 2PZ 0.00000 -0.17047 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.47890 9 3PZ 0.00000 -0.20089 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 -0.34277 11 4YY 0.00000 0.00000 0.00000 0.00000 0.34277 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.61388 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 -0.61388 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 -0.14441 17 2S 0.00000 0.00000 0.00000 0.00000 0.59163 18 3PX 0.57796 0.00000 0.00000 0.00000 0.00000 19 3PY 0.00000 0.00000 0.00000 0.00000 -0.34138 20 3PZ 0.00000 0.60433 0.00000 0.83868 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.07220 22 2S 0.00000 0.00000 0.00000 0.00000 -0.29582 23 3PX -0.28898 0.00000 0.00000 0.00000 -0.49722 24 3PY 0.50053 0.00000 0.00000 0.00000 0.51984 25 3PZ 0.00000 0.60433 0.72632 -0.41934 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 0.07220 27 2S 0.00000 0.00000 0.00000 0.00000 -0.29582 28 3PX -0.28898 0.00000 0.00000 0.00000 0.49722 29 3PY -0.50053 0.00000 0.00000 0.00000 0.51984 30 3PZ 0.00000 0.60433 -0.72632 -0.41934 0.00000 26 27 28 29 30 (E')--V (A1')--V (E')--V (E')--V (A1')--V Eigenvalues -- 2.54840 2.99707 3.23992 3.23992 3.46455 1 1 B 1S 0.00000 -0.13849 0.00000 0.00000 -0.45496 2 2S 0.00000 1.20175 0.00000 0.00000 4.03936 3 2PX -0.29527 0.00000 0.00000 -0.96879 0.00000 4 2PY 0.00000 0.00000 0.96879 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.85198 0.00000 0.00000 0.71918 7 3PX -0.47890 0.00000 0.00000 -0.18348 0.00000 8 3PY 0.00000 0.00000 0.18348 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.12765 -0.93777 0.00000 -2.35308 11 4YY 0.00000 0.12765 0.93777 0.00000 -2.35308 12 4ZZ 0.00000 -0.80310 0.00000 0.00000 -1.88919 13 4XY -0.39580 0.00000 0.00000 1.08284 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.24305 -0.65683 0.00000 0.30951 17 2S 0.00000 -0.45749 -0.39229 0.00000 -0.16543 18 3PX 0.80691 0.00000 0.00000 -0.30215 0.00000 19 3PY 0.00000 0.73763 1.07627 0.00000 -0.30504 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.12506 -0.24305 0.32841 -0.56883 0.30951 22 2S -0.51237 -0.45749 0.19614 -0.33973 -0.16543 23 3PX -0.05430 -0.63880 0.33520 -0.88274 0.26417 24 3PY -0.49722 -0.36881 0.49568 -0.33520 0.15252 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.12506 -0.24305 0.32841 0.56883 0.30951 27 2S 0.51237 -0.45749 0.19614 0.33973 -0.16543 28 3PX -0.05430 0.63880 -0.33520 -0.88274 -0.26417 29 3PY 0.49722 -0.36881 0.49568 0.33520 0.15252 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05016 2 2S -0.02415 0.22710 3 2PX 0.00000 0.00000 0.33533 4 2PY 0.00000 0.00000 0.00000 0.33533 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14548 0.18468 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10449 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10449 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02290 0.00494 0.00000 -0.01848 0.00000 11 4YY -0.02290 0.00494 0.00000 0.01848 0.00000 12 4ZZ -0.01478 -0.00998 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02133 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.06609 0.10792 0.00000 0.22965 0.00000 17 2S -0.03917 0.07587 0.00000 0.23954 0.00000 18 3PX 0.00000 0.00000 0.00479 0.00000 0.00000 19 3PY 0.00346 -0.00681 0.00000 -0.00691 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06609 0.10792 -0.19888 -0.11482 0.00000 22 2S -0.03917 0.07587 -0.20745 -0.11977 0.00000 23 3PX -0.00299 0.00590 -0.00399 -0.00507 0.00000 24 3PY -0.00173 0.00340 -0.00507 0.00186 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06609 0.10792 0.19888 -0.11482 0.00000 27 2S -0.03917 0.07587 0.20745 -0.11977 0.00000 28 3PX 0.00299 -0.00590 -0.00399 0.00507 0.00000 29 3PY -0.00173 0.00340 0.00507 0.00186 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15792 7 3PX 0.00000 0.03256 8 3PY 0.00000 0.00000 0.03256 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00539 0.00000 -0.00576 0.00000 0.00137 11 4YY 0.00539 0.00000 0.00576 0.00000 -0.00067 12 4ZZ -0.00714 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 -0.00665 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.09112 0.00000 0.07156 0.00000 -0.00971 17 2S 0.06361 0.00000 0.07464 0.00000 -0.01121 18 3PX 0.00000 0.00149 0.00000 0.00000 0.00000 19 3PY -0.00570 0.00000 -0.00215 0.00000 0.00020 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.09112 -0.06197 -0.03578 0.00000 0.00927 22 2S 0.06361 -0.06464 -0.03732 0.00000 0.00859 23 3PX 0.00494 -0.00124 -0.00158 0.00000 0.00043 24 3PY 0.00285 -0.00158 0.00058 0.00000 -0.00001 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09112 0.06197 -0.03578 0.00000 0.00927 27 2S 0.06361 0.06464 -0.03732 0.00000 0.00859 28 3PX -0.00494 -0.00124 0.00158 0.00000 -0.00043 29 3PY 0.00285 0.00158 0.00058 0.00000 -0.00001 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00004 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01560 -0.00432 0.00000 0.00000 0.00000 17 2S 0.01519 -0.00309 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00030 0.00000 0.00000 19 3PY -0.00056 0.00028 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00338 -0.00432 0.01265 0.00000 0.00000 22 2S -0.00461 -0.00309 0.01320 0.00000 0.00000 23 3PX -0.00013 -0.00024 0.00025 0.00000 0.00000 24 3PY 0.00019 -0.00014 0.00032 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00338 -0.00432 -0.01265 0.00000 0.00000 27 2S -0.00461 -0.00309 -0.01320 0.00000 0.00000 28 3PX 0.00013 0.00024 0.00025 0.00000 0.00000 29 3PY 0.00019 -0.00014 -0.00032 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21001 17 2S 0.20093 0.19694 18 3PX 0.00000 0.00000 0.00007 19 3PY -0.00804 -0.00725 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02590 -0.04514 -0.00284 -0.00094 0.00000 22 2S -0.04514 -0.05974 -0.00296 0.00015 0.00000 23 3PX -0.00061 -0.00161 -0.00006 -0.00008 0.00000 24 3PY 0.00293 0.00249 -0.00007 -0.00014 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02590 -0.04514 0.00284 -0.00094 0.00000 27 2S -0.04514 -0.05974 0.00296 0.00015 0.00000 28 3PX 0.00061 0.00161 -0.00006 0.00008 0.00000 29 3PY 0.00293 0.00249 0.00007 -0.00014 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21001 22 2S 0.20093 0.19694 23 3PX 0.00696 0.00628 0.00028 24 3PY 0.00402 0.00363 0.00012 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02590 -0.04514 0.00223 -0.00199 0.00000 27 2S -0.04514 -0.05974 0.00135 -0.00264 0.00000 28 3PX -0.00223 -0.00135 -0.00018 0.00000 0.00000 29 3PY -0.00199 -0.00264 0.00000 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21001 27 2S 0.20093 0.19694 28 3PX -0.00696 -0.00628 0.00028 29 3PY 0.00402 0.00363 -0.00012 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05016 2 2S -0.00538 0.22710 3 2PX 0.00000 0.00000 0.33533 4 2PY 0.00000 0.00000 0.00000 0.33533 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02891 0.15657 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06516 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06516 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00209 0.00357 0.00000 0.00000 0.00000 11 4YY -0.00209 0.00357 0.00000 0.00000 0.00000 12 4ZZ -0.00135 -0.00722 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00194 0.03017 0.00000 0.09224 0.00000 17 2S -0.00420 0.03981 0.00000 0.08682 0.00000 18 3PX 0.00000 0.00000 0.00070 0.00000 0.00000 19 3PY -0.00013 0.00166 0.00000 0.00215 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00194 0.03017 0.06918 0.02306 0.00000 22 2S -0.00420 0.03981 0.06512 0.02171 0.00000 23 3PX -0.00010 0.00125 0.00078 0.00100 0.00000 24 3PY -0.00003 0.00042 0.00100 0.00006 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00194 0.03017 0.06918 0.02306 0.00000 27 2S -0.00420 0.03981 0.06512 0.02171 0.00000 28 3PX -0.00010 0.00125 0.00078 0.00100 0.00000 29 3PY -0.00003 0.00042 0.00100 0.00006 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15792 7 3PX 0.00000 0.03256 8 3PY 0.00000 0.00000 0.03256 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00340 0.00000 0.00000 0.00000 0.00137 11 4YY 0.00340 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00450 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03077 0.00000 0.03290 0.00000 -0.00093 17 2S 0.04383 0.00000 0.04629 0.00000 -0.00394 18 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 19 3PY 0.00074 0.00000 0.00006 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.03077 0.02468 0.00823 0.00000 0.00352 22 2S 0.04383 0.03471 0.01157 0.00000 0.00381 23 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 24 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03077 0.02468 0.00823 0.00000 0.00352 27 2S 0.04383 0.03471 0.01157 0.00000 0.00381 28 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 29 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00001 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00740 -0.00042 0.00000 0.00000 0.00000 17 2S 0.00720 -0.00109 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 19 3PY 0.00023 -0.00002 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00065 -0.00042 0.00359 0.00000 0.00000 22 2S -0.00176 -0.00109 0.00121 0.00000 0.00000 23 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 24 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00065 -0.00042 0.00359 0.00000 0.00000 27 2S -0.00176 -0.00109 0.00121 0.00000 0.00000 28 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 29 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21001 17 2S 0.13227 0.19694 18 3PX 0.00000 0.00000 0.00007 19 3PY 0.00000 0.00000 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00013 -0.00400 0.00001 0.00000 0.00000 22 2S -0.00400 -0.01741 0.00010 -0.00001 0.00000 23 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00400 0.00001 0.00000 0.00000 27 2S -0.00400 -0.01741 0.00010 -0.00001 0.00000 28 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21001 22 2S 0.13227 0.19694 23 3PX 0.00000 0.00000 0.00028 24 3PY 0.00000 0.00000 0.00000 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00400 0.00001 0.00000 0.00000 27 2S -0.00400 -0.01741 0.00009 0.00000 0.00000 28 3PX 0.00001 0.00009 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21001 27 2S 0.13227 0.19694 28 3PX 0.00000 0.00000 0.00028 29 3PY 0.00000 0.00000 0.00000 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99154 2 2S 0.59315 3 2PX 0.67336 4 2PY 0.67336 5 2PZ 0.00000 6 3S 0.51392 7 3PX 0.21695 8 3PY 0.21695 9 3PZ 0.00000 10 4XX 0.01596 11 4YY 0.01596 12 4ZZ -0.01712 13 4XY 0.01101 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52424 17 2S 0.50127 18 3PX 0.00114 19 3PY 0.00500 20 3PZ 0.00000 21 3 H 1S 0.52424 22 2S 0.50127 23 3PX 0.00404 24 3PY 0.00210 25 3PZ 0.00000 26 4 H 1S 0.52424 27 2S 0.50127 28 3PX 0.00404 29 3PY 0.00210 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673751 0.410437 0.410437 0.410437 2 H 0.410437 0.671911 -0.025351 -0.025351 3 H 0.410437 -0.025351 0.671911 -0.025351 4 H 0.410437 -0.025351 -0.025351 0.671911 Mulliken charges: 1 1 B 0.094939 2 H -0.031646 3 H -0.031646 4 H -0.031646 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8985 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= -9.0243 YY= -9.0243 ZZ= -6.9851 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6797 YY= -0.6797 ZZ= 1.3595 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1155 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1155 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.6046 YYYY= -22.6046 ZZZZ= -6.6356 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5349 XXZZ= -5.1061 YYZZ= -5.1061 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.412354013016D+00 E-N=-7.539208316119D+01 KE= 2.631130389063D+01 Symmetry A1 KE= 2.485707706918D+01 Symmetry A2 KE= 5.870827919412D-34 Symmetry B1 KE= 1.454226821453D+00 Symmetry B2 KE= 3.759773413190D-33 Orbital energies and kinetic energies (alpha): 1 2 1 (A1')--O -6.772089 10.797752 2 (A1')--O -0.512196 0.903674 3 (E')--O -0.350573 0.727113 4 (E')--O -0.350573 0.727113 5 (A2")--V -0.066140 0.640494 6 (A1')--V 0.167433 0.936386 7 (E')--V 0.178768 0.645811 8 (E')--V 0.178768 0.645811 9 (E')--V 0.381436 1.277098 10 (E')--V 0.381436 1.277098 11 (A2")--V 0.443964 1.575611 12 (A1')--V 0.474409 1.101076 13 (E')--V 0.902329 2.067503 14 (E')--V 0.902329 2.067503 15 (A1')--V 0.911528 2.203752 16 (E")--V 1.170877 1.998194 17 (E")--V 1.170877 1.998194 18 (A1')--V 1.574267 2.548371 19 (E')--V 1.618340 2.658997 20 (E')--V 1.618340 2.658997 21 (A2')--V 2.006220 2.767390 22 (A2")--V 2.210787 2.990474 23 (E")--V 2.390164 3.184314 24 (E")--V 2.390164 3.184314 25 (E')--V 2.548398 3.389288 26 (E')--V 2.548398 3.389288 27 (A1')--V 2.997068 4.301736 28 (E')--V 3.239915 4.536924 29 (E')--V 3.239915 4.536924 30 (A1')--V 3.464550 7.470970 Total kinetic energy from orbitals= 2.631130389063D+01 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 0.000000000 2 1 0.000000000 -0.001046424 0.000000000 3 1 0.000906230 0.000523212 0.000000000 4 1 -0.000906230 0.000523212 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001046424 RMS 0.000523212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001046424 RMS 0.000685045 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 0.25070 R2 0.00000 0.25070 R3 0.00000 0.00000 0.25070 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 0.25070 0.25070 Eigenvalues --- 0.25070 RFO step: Lambda=-1.31036090D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00273244 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.35D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25732 -0.00105 0.00000 -0.00417 -0.00417 2.25315 R2 2.25732 -0.00105 0.00000 -0.00417 -0.00417 2.25315 R3 2.25732 -0.00105 0.00000 -0.00417 -0.00417 2.25315 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 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 0.000685 0.000300 NO Maximum Displacement 0.004174 0.001800 NO RMS Displacement 0.002732 0.001200 NO Predicted change in Energy=-6.551804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192313 0.000000 3 1 0 -1.032574 -0.596156 0.000000 4 1 0 1.032573 -0.596157 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192313 0.000000 3 H 1.192313 2.065147 0.000000 4 H 1.192313 2.065147 2.065147 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 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 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192313 0.000000 3 1 0 -1.032574 -0.596157 0.000000 4 1 0 1.032574 -0.596157 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1581477 235.1581477 117.5790738 Standard basis: 6-31G(d,p) (6D, 7F) There are 15 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 8 symmetry adapted cartesian basis functions of B1 symmetry. There are 5 symmetry adapted cartesian basis functions of B2 symmetry. There are 15 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 8 symmetry adapted basis functions of B1 symmetry. There are 5 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 49 primitive gaussians, 30 cartesian basis functions 4 alpha electrons 4 beta electrons nuclear repulsion energy 7.4260851402 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 30 RedAO= T EigKep= 4.19D-02 NBF= 15 2 8 5 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 15 2 8 5 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jr817\Desktop\2ndyearlab\test2_63G.chk" 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 (?A) (?A) (?A) (?A) Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=992019. 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) = -26.6153236276 A.U. after 6 cycles NFock= 6 Conv=0.29D-09 -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 0.000000000 2 1 0.000000000 0.000009467 0.000000000 3 1 -0.000008199 -0.000004734 0.000000000 4 1 0.000008199 -0.000004734 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009467 RMS 0.000004734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000009467 RMS 0.000006198 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= -6.50D-06 DEPred=-6.55D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 7.23D-03 DXNew= 5.0454D-01 2.1688D-02 Trust test= 9.93D-01 RLast= 7.23D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.25146 R2 0.00076 0.25146 R3 0.00076 0.00076 0.25146 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= 1 0 Eigenvalues --- 0.00230 0.16000 0.16000 0.25070 0.25070 Eigenvalues --- 0.25298 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-5.32450133D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.99103 0.00897 Iteration 1 RMS(Cart)= 0.00002450 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.08D-15 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25315 0.00001 0.00004 0.00000 0.00004 2.25318 R2 2.25315 0.00001 0.00004 0.00000 0.00004 2.25318 R3 2.25315 0.00001 0.00004 0.00000 0.00004 2.25318 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000037 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-5.314572D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1923 -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) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -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 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192313 0.000000 3 1 0 -1.032574 -0.596156 0.000000 4 1 0 1.032573 -0.596157 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 H 1.192313 0.000000 3 H 1.192313 2.065147 0.000000 4 H 1.192313 2.065147 2.065147 0.000000 Stoichiometry BH3 Framework group D3H[O(B),3C2(H)] Deg. of freedom 1 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 5 0 0.000000 0.000000 0.000000 2 1 0 0.000000 1.192313 0.000000 3 1 0 -1.032574 -0.596157 0.000000 4 1 0 1.032574 -0.596157 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 235.1581477 235.1581477 117.5790738 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (?A) (?A) (?B) (?B) Virtual (A2") (?A) (?B) (?B) (?B) (?B) (A2") (?A) (?B) (?B) (?A) (?C) (?C) (?A) (?B) (?B) (?A) (A2") (?C) (?C) (?B) (?B) (?A) (?B) (?B) (?A) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 Alpha virt. eigenvalues -- -0.06605 0.16839 0.17929 0.17929 0.38115 Alpha virt. eigenvalues -- 0.38115 0.44414 0.47384 0.90329 0.90329 Alpha virt. eigenvalues -- 0.91301 1.17085 1.17085 1.57604 1.62063 Alpha virt. eigenvalues -- 1.62063 2.00618 2.21193 2.39235 2.39235 Alpha virt. eigenvalues -- 2.55216 2.55216 3.00185 3.24490 3.24490 Alpha virt. eigenvalues -- 3.46266 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O (A2")--V Eigenvalues -- -6.77140 -0.51254 -0.35079 -0.35079 -0.06605 1 1 B 1S 0.99266 -0.19935 0.00000 0.00000 0.00000 2 2S 0.05462 0.33252 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.40983 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.40983 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.48410 6 3S -0.01701 0.27981 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.12740 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.12740 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.61547 10 4XX -0.00974 0.00898 0.00000 -0.02255 0.00000 11 4YY -0.00974 0.00898 0.00000 0.02255 0.00000 12 4ZZ -0.01014 -0.01335 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02604 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00070 0.16257 0.00000 0.28054 0.00000 17 2S 0.00307 0.11350 0.00000 0.29213 0.00000 18 3PX 0.00000 0.00000 0.00587 0.00000 0.00000 19 3PY -0.00031 -0.01021 0.00000 -0.00846 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 21 3 H 1S -0.00070 0.16257 -0.24296 -0.14027 0.00000 22 2S 0.00307 0.11350 -0.25299 -0.14607 0.00000 23 3PX 0.00027 0.00884 -0.00488 -0.00620 0.00000 24 3PY 0.00016 0.00511 -0.00620 0.00228 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 26 4 H 1S -0.00070 0.16257 0.24296 -0.14027 0.00000 27 2S 0.00307 0.11350 0.25299 -0.14607 0.00000 28 3PX -0.00027 -0.00884 -0.00488 0.00620 0.00000 29 3PY 0.00016 0.00511 0.00620 0.00228 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.01424 6 7 8 9 10 V V V V V Eigenvalues -- 0.16839 0.17929 0.17929 0.38115 0.38115 1 1 B 1S -0.16530 0.00000 0.00000 0.00000 0.00000 2 2S 0.24494 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.31842 0.00000 0.00000 -0.98422 4 2PY 0.00000 0.00000 -0.31842 -0.98422 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 2.57148 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 1.84725 0.00000 0.00000 1.34059 8 3PY 0.00000 0.00000 -1.84725 1.34059 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00874 0.00000 -0.02907 0.03335 0.00000 11 4YY 0.00874 0.00000 0.02907 -0.03335 0.00000 12 4ZZ 0.02881 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.03357 0.00000 0.00000 0.03851 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.07810 0.00000 0.11077 -0.22067 0.00000 17 2S -1.26387 0.00000 1.91880 -0.10052 0.00000 18 3PX 0.00000 0.02363 0.00000 0.00000 0.00416 19 3PY -0.00565 0.00000 0.00364 0.03947 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.07810 0.09593 -0.05538 0.11033 0.19111 22 2S -1.26387 1.66173 -0.95940 0.05026 0.08705 23 3PX 0.00489 0.00317 0.01181 0.01529 0.03064 24 3PY 0.00282 -0.01181 -0.01681 0.01299 0.01529 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.07810 -0.09593 -0.05538 0.11033 -0.19111 27 2S -1.26387 -1.66173 -0.95940 0.05026 -0.08705 28 3PX -0.00489 0.00317 -0.01181 -0.01529 0.03064 29 3PY 0.00282 0.01181 -0.01681 0.01299 -0.01529 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (A2")--V V V V V Eigenvalues -- 0.44414 0.47384 0.90329 0.90329 0.91301 1 1 B 1S 0.00000 -0.03926 0.00000 0.00000 0.05073 2 2S 0.00000 -1.49866 0.00000 0.00000 -1.40815 3 2PX 0.00000 0.00000 -0.59259 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.59259 0.00000 5 2PZ 1.17924 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 2.74754 0.00000 0.00000 3.38218 7 3PX 0.00000 0.00000 1.46016 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -1.46016 0.00000 9 3PZ -1.12330 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 -0.14030 0.00000 0.37090 0.15901 11 4YY 0.00000 -0.14030 0.00000 -0.37090 0.15901 12 4ZZ 0.00000 0.04425 0.00000 0.00000 -0.26095 13 4XY 0.00000 0.00000 -0.42827 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 -0.28177 0.00000 -0.84359 0.61223 17 2S 0.00000 -0.36585 0.00000 1.87719 -1.40627 18 3PX 0.00000 0.00000 -0.04950 0.00000 0.00000 19 3PY 0.00000 -0.00436 0.00000 -0.07701 0.05326 20 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 -0.28177 -0.73057 0.42179 0.61223 22 2S 0.00000 -0.36585 1.62570 -0.93860 -1.40627 23 3PX 0.00000 0.00377 0.04538 -0.05478 -0.04612 24 3PY 0.00000 0.00218 0.05478 0.01787 -0.02663 25 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 -0.28177 0.73057 0.42179 0.61223 27 2S 0.00000 -0.36585 -1.62570 -0.93860 -1.40627 28 3PX 0.00000 -0.00377 0.04538 0.05478 0.04612 29 3PY 0.00000 0.00218 -0.05478 0.01787 -0.02663 30 3PZ 0.01328 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 1.17085 1.17085 1.57604 1.62063 1.62063 1 1 B 1S 0.00000 0.00000 0.06778 0.00000 0.00000 2 2S 0.00000 0.00000 -0.01254 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 -0.18691 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 -0.18691 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.57334 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.40440 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 -0.40440 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 -0.42597 0.00000 0.69910 11 4YY 0.00000 0.00000 -0.42597 0.00000 -0.69910 12 4ZZ 0.00000 0.00000 1.08900 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.80725 0.00000 14 4XZ 0.00000 0.86906 0.00000 0.00000 0.00000 15 4YZ 0.86906 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.41366 0.00000 0.74548 17 2S 0.00000 0.00000 0.00187 0.00000 -0.11379 18 3PX 0.00000 0.00000 0.00000 0.28430 0.00000 19 3PY 0.00000 0.00000 0.07636 0.00000 0.15179 20 3PZ 0.22780 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.41366 -0.64561 -0.37274 22 2S 0.00000 0.00000 0.00187 0.09855 0.05690 23 3PX 0.00000 0.00000 -0.06613 0.18492 -0.05738 24 3PY 0.00000 0.00000 -0.03818 -0.05738 0.25117 25 3PZ -0.11390 -0.19728 0.00000 0.00000 0.00000 26 4 H 1S 0.00000 0.00000 0.41366 0.64561 -0.37274 27 2S 0.00000 0.00000 0.00187 -0.09855 0.05690 28 3PX 0.00000 0.00000 0.06613 0.18492 0.05738 29 3PY 0.00000 0.00000 -0.03818 0.05738 0.25117 30 3PZ -0.11390 0.19728 0.00000 0.00000 0.00000 21 22 23 24 25 V (A2")--V V V V Eigenvalues -- 2.00618 2.21193 2.39235 2.39235 2.55216 1 1 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.00000 -0.29797 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 -0.17266 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 0.00000 -0.47791 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 -0.20020 0.00000 0.00000 0.00000 10 4XX 0.00000 0.00000 0.00000 0.00000 0.00000 11 4YY 0.00000 0.00000 0.00000 0.00000 0.00000 12 4ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 -0.39802 14 4XZ 0.00000 0.00000 0.00000 0.61576 0.00000 15 4YZ 0.00000 0.00000 -0.61576 0.00000 0.00000 16 2 H 1S 0.00000 0.00000 0.00000 0.00000 0.00000 17 2S 0.00000 0.00000 0.00000 0.00000 0.00000 18 3PX 0.57797 0.00000 0.00000 0.00000 0.80717 19 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.60453 0.83938 0.00000 0.00000 21 3 H 1S 0.00000 0.00000 0.00000 0.00000 0.12519 22 2S 0.00000 0.00000 0.00000 0.00000 -0.51319 23 3PX -0.28899 0.00000 0.00000 0.00000 -0.05501 24 3PY 0.50054 0.00000 0.00000 0.00000 -0.49778 25 3PZ 0.00000 0.60453 -0.41969 0.72693 0.00000 26 4 H 1S 0.00000 0.00000 0.00000 0.00000 -0.12519 27 2S 0.00000 0.00000 0.00000 0.00000 0.51319 28 3PX -0.28899 0.00000 0.00000 0.00000 -0.05501 29 3PY -0.50054 0.00000 0.00000 0.00000 0.49778 30 3PZ 0.00000 0.60453 -0.41969 -0.72693 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 2.55216 3.00185 3.24490 3.24490 3.46266 1 1 B 1S 0.00000 -0.13586 0.00000 0.00000 -0.45577 2 2S 0.00000 1.19266 0.00000 0.00000 4.04083 3 2PX 0.00000 0.00000 -0.97605 0.00000 0.00000 4 2PY -0.29797 0.00000 0.00000 0.97605 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.84630 0.00000 0.00000 0.72675 7 3PX 0.00000 0.00000 -0.18138 0.00000 0.00000 8 3PY -0.47791 0.00000 0.00000 0.18138 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.34469 0.13894 0.00000 -0.94167 -2.35330 11 4YY 0.34469 0.13894 0.00000 0.94167 -2.35330 12 4ZZ 0.00000 -0.79557 0.00000 0.00000 -1.89166 13 4XY 0.00000 0.00000 1.08735 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.14455 -0.24770 0.00000 -0.66373 0.31083 17 2S 0.59258 -0.45664 0.00000 -0.39136 -0.16885 18 3PX 0.00000 0.00000 -0.30366 0.00000 0.00000 19 3PY -0.34241 0.74034 0.00000 1.07816 -0.30177 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.07228 -0.24770 -0.57481 0.33187 0.31083 22 2S -0.29629 -0.45664 -0.33893 0.19568 -0.16885 23 3PX -0.49778 -0.64115 -0.88453 0.33537 0.26134 24 3PY 0.51977 -0.37017 -0.33537 0.49728 0.15088 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.07228 -0.24770 0.57481 0.33187 0.31083 27 2S -0.29629 -0.45664 0.33893 0.19568 -0.16885 28 3PX 0.49778 0.64115 -0.88453 -0.33537 -0.26134 29 3PY 0.51977 -0.37017 0.33537 0.49728 0.15088 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Density Matrix: 1 2 3 4 5 1 1 B 1S 2.05024 2 2S -0.02415 0.22711 3 2PX 0.00000 0.00000 0.33592 4 2PY 0.00000 0.00000 0.00000 0.33592 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.14533 0.18423 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.10443 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.10443 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.02293 0.00491 0.00000 -0.01848 0.00000 11 4YY -0.02293 0.00491 0.00000 0.01848 0.00000 12 4ZZ -0.01481 -0.00999 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 -0.02134 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.06620 0.10804 0.00000 0.22995 0.00000 17 2S -0.03916 0.07582 0.00000 0.23945 0.00000 18 3PX 0.00000 0.00000 0.00481 0.00000 0.00000 19 3PY 0.00345 -0.00683 0.00000 -0.00694 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.06620 0.10804 -0.19914 -0.11498 0.00000 22 2S -0.03916 0.07582 -0.20737 -0.11972 0.00000 23 3PX -0.00298 0.00591 -0.00400 -0.00509 0.00000 24 3PY -0.00172 0.00341 -0.00509 0.00187 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.06620 0.10804 0.19914 -0.11498 0.00000 27 2S -0.03916 0.07582 0.20737 -0.11972 0.00000 28 3PX 0.00298 -0.00591 -0.00400 0.00509 0.00000 29 3PY -0.00172 0.00341 0.00509 0.00187 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15716 7 3PX 0.00000 0.03246 8 3PY 0.00000 0.00000 0.03246 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00536 0.00000 -0.00575 0.00000 0.00137 11 4YY 0.00536 0.00000 0.00575 0.00000 -0.00067 12 4ZZ -0.00713 0.00000 0.00000 0.00000 -0.00004 13 4XY 0.00000 -0.00664 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.09100 0.00000 0.07148 0.00000 -0.00972 17 2S 0.06341 0.00000 0.07443 0.00000 -0.01120 18 3PX 0.00000 0.00149 0.00000 0.00000 0.00000 19 3PY -0.00570 0.00000 -0.00216 0.00000 0.00020 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.09100 -0.06191 -0.03574 0.00000 0.00926 22 2S 0.06341 -0.06446 -0.03722 0.00000 0.00857 23 3PX 0.00494 -0.00124 -0.00158 0.00000 0.00043 24 3PY 0.00285 -0.00158 0.00058 0.00000 -0.00001 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.09100 0.06191 -0.03574 0.00000 0.00926 27 2S 0.06341 0.06446 -0.03722 0.00000 0.00857 28 3PX -0.00494 -0.00124 0.00158 0.00000 -0.00043 29 3PY 0.00285 0.00158 0.00058 0.00000 -0.00001 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00004 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.01559 -0.00433 0.00000 0.00000 0.00000 17 2S 0.01516 -0.00309 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00031 0.00000 0.00000 19 3PY -0.00056 0.00028 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00339 -0.00433 0.01265 0.00000 0.00000 22 2S -0.00461 -0.00309 0.01318 0.00000 0.00000 23 3PX -0.00013 -0.00024 0.00025 0.00000 0.00000 24 3PY 0.00019 -0.00014 0.00032 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00339 -0.00433 -0.01265 0.00000 0.00000 27 2S -0.00461 -0.00309 -0.01318 0.00000 0.00000 28 3PX 0.00013 0.00024 0.00025 0.00000 0.00000 29 3PY 0.00019 -0.00014 -0.00032 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21027 17 2S 0.20081 0.19646 18 3PX 0.00000 0.00000 0.00007 19 3PY -0.00807 -0.00727 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.02584 -0.04505 -0.00285 -0.00095 0.00000 22 2S -0.04505 -0.05956 -0.00297 0.00015 0.00000 23 3PX -0.00061 -0.00162 -0.00006 -0.00008 0.00000 24 3PY 0.00294 0.00249 -0.00007 -0.00014 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02584 -0.04505 0.00285 -0.00095 0.00000 27 2S -0.04505 -0.05956 0.00297 0.00015 0.00000 28 3PX 0.00061 0.00162 -0.00006 0.00008 0.00000 29 3PY 0.00294 0.00249 0.00007 -0.00014 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21027 22 2S 0.20081 0.19646 23 3PX 0.00699 0.00629 0.00028 24 3PY 0.00403 0.00363 0.00012 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.02584 -0.04505 0.00224 -0.00200 0.00000 27 2S -0.04505 -0.05956 0.00135 -0.00265 0.00000 28 3PX -0.00224 -0.00135 -0.00019 0.00000 0.00000 29 3PY -0.00200 -0.00265 0.00000 -0.00001 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21027 27 2S 0.20081 0.19646 28 3PX -0.00699 -0.00629 0.00028 29 3PY 0.00403 0.00363 -0.00012 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Full Mulliken population analysis: 1 2 3 4 5 1 1 B 1S 2.05024 2 2S -0.00538 0.22711 3 2PX 0.00000 0.00000 0.33592 4 2PY 0.00000 0.00000 0.00000 0.33592 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.02888 0.15618 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 0.06512 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.06512 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4XX -0.00209 0.00355 0.00000 0.00000 0.00000 11 4YY -0.00209 0.00355 0.00000 0.00000 0.00000 12 4ZZ -0.00135 -0.00722 0.00000 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S -0.00196 0.03034 0.00000 0.09266 0.00000 17 2S -0.00421 0.03986 0.00000 0.08682 0.00000 18 3PX 0.00000 0.00000 0.00071 0.00000 0.00000 19 3PY -0.00013 0.00167 0.00000 0.00216 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00196 0.03034 0.06949 0.02316 0.00000 22 2S -0.00421 0.03986 0.06511 0.02170 0.00000 23 3PX -0.00010 0.00125 0.00079 0.00101 0.00000 24 3PY -0.00003 0.00042 0.00101 0.00006 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00196 0.03034 0.06949 0.02316 0.00000 27 2S -0.00421 0.03986 0.06511 0.02170 0.00000 28 3PX -0.00010 0.00125 0.00079 0.00101 0.00000 29 3PY -0.00003 0.00042 0.00101 0.00006 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 6 3S 0.15716 7 3PX 0.00000 0.03246 8 3PY 0.00000 0.00000 0.03246 9 3PZ 0.00000 0.00000 0.00000 0.00000 10 4XX 0.00338 0.00000 0.00000 0.00000 0.00137 11 4YY 0.00338 0.00000 0.00000 0.00000 -0.00022 12 4ZZ -0.00449 0.00000 0.00000 0.00000 -0.00001 13 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 14 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.03080 0.00000 0.03288 0.00000 -0.00094 17 2S 0.04375 0.00000 0.04613 0.00000 -0.00395 18 3PX 0.00000 0.00024 0.00000 0.00000 0.00000 19 3PY 0.00074 0.00000 0.00005 0.00000 -0.00002 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S 0.03080 0.02466 0.00822 0.00000 0.00353 22 2S 0.04375 0.03460 0.01153 0.00000 0.00381 23 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 24 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S 0.03080 0.02466 0.00822 0.00000 0.00353 27 2S 0.04375 0.03460 0.01153 0.00000 0.00381 28 3PX 0.00056 -0.00003 0.00013 0.00000 0.00009 29 3PY 0.00019 0.00013 0.00007 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 4YY 0.00137 12 4ZZ -0.00001 0.00056 13 4XY 0.00000 0.00000 0.00136 14 4XZ 0.00000 0.00000 0.00000 0.00000 15 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 2 H 1S 0.00742 -0.00042 0.00000 0.00000 0.00000 17 2S 0.00720 -0.00109 0.00000 0.00000 0.00000 18 3PX 0.00000 0.00000 -0.00009 0.00000 0.00000 19 3PY 0.00023 -0.00002 0.00000 0.00000 0.00000 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000 22 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 23 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 24 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00065 -0.00042 0.00360 0.00000 0.00000 27 2S -0.00177 -0.00109 0.00121 0.00000 0.00000 28 3PX -0.00003 -0.00002 0.00007 0.00000 0.00000 29 3PY -0.00001 -0.00001 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 2 H 1S 0.21027 17 2S 0.13219 0.19646 18 3PX 0.00000 0.00000 0.00007 19 3PY 0.00000 0.00000 0.00000 0.00035 20 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 3 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 22 2S -0.00403 -0.01744 0.00010 -0.00001 0.00000 23 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 24 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 27 2S -0.00403 -0.01744 0.00010 -0.00001 0.00000 28 3PX 0.00000 -0.00005 0.00000 0.00000 0.00000 29 3PY 0.00001 0.00014 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 3 H 1S 0.21027 22 2S 0.13219 0.19646 23 3PX 0.00000 0.00000 0.00028 24 3PY 0.00000 0.00000 0.00000 0.00014 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 4 H 1S -0.00013 -0.00403 0.00001 0.00000 0.00000 27 2S -0.00403 -0.01744 0.00009 0.00000 0.00000 28 3PX 0.00001 0.00009 0.00000 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 H 1S 0.21027 27 2S 0.13219 0.19646 28 3PX 0.00000 0.00000 0.00028 29 3PY 0.00000 0.00000 0.00000 0.00014 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 Gross orbital populations: 1 1 1 B 1S 1.99154 2 2S 0.59341 3 2PX 0.67456 4 2PY 0.67456 5 2PZ 0.00000 6 3S 0.51260 7 3PX 0.21654 8 3PY 0.21654 9 3PZ 0.00000 10 4XX 0.01591 11 4YY 0.01591 12 4ZZ -0.01713 13 4XY 0.01102 14 4XZ 0.00000 15 4YZ 0.00000 16 2 H 1S 0.52493 17 2S 0.50041 18 3PX 0.00114 19 3PY 0.00502 20 3PZ 0.00000 21 3 H 1S 0.52493 22 2S 0.50041 23 3PX 0.00405 24 3PY 0.00211 25 3PZ 0.00000 26 4 H 1S 0.52493 27 2S 0.50041 28 3PX 0.00405 29 3PY 0.00211 30 3PZ 0.00000 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.673016 0.410816 0.410816 0.410816 2 H 0.410816 0.671540 -0.025422 -0.025422 3 H 0.410816 -0.025422 0.671540 -0.025422 4 H 0.410816 -0.025422 -0.025422 0.671540 Mulliken charges: 1 1 B 0.094537 2 H -0.031512 3 H -0.031512 4 H -0.031512 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.000000 Electronic spatial extent (au): = 33.8254 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= -9.0170 YY= -9.0170 ZZ= -6.9774 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6799 YY= -0.6799 ZZ= 1.3597 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.1135 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.1135 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22.5338 YYYY= -22.5338 ZZZZ= -6.6224 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -7.5113 XXZZ= -5.0904 YYZZ= -5.0904 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.426085140196D+00 E-N=-7.542494283971D+01 KE= 2.631795906678D+01 Symmetry A1 KE= 2.486141554730D+01 Symmetry A2 KE= 5.914873584939D-34 Symmetry B1 KE= 1.456543519476D+00 Symmetry B2 KE= 3.774437406222D-33 Orbital energies and kinetic energies (alpha): 1 2 1 O -6.771398 10.797554 2 O -0.512538 0.904882 3 O -0.350795 0.728272 4 O -0.350795 0.728272 5 (A2")--V -0.066053 0.640360 6 V 0.168394 0.935052 7 V 0.179292 0.644589 8 V 0.179292 0.644589 9 V 0.381145 1.276267 10 V 0.381145 1.276267 11 (A2")--V 0.444137 1.575603 12 V 0.473840 1.100121 13 V 0.903290 2.068417 14 V 0.903290 2.068417 15 V 0.913015 2.206192 16 V 1.170852 1.998406 17 V 1.170852 1.998406 18 V 1.576036 2.551421 19 V 1.620629 2.662761 20 V 1.620629 2.662761 21 V 2.006181 2.767807 22 (A2")--V 2.211926 2.992414 23 V 2.392350 3.186758 24 V 2.392350 3.186758 25 V 2.552155 3.394173 26 V 2.552155 3.394173 27 V 3.001847 4.298287 28 V 3.244904 4.546155 29 V 3.244904 4.546155 30 V 3.462663 7.477887 Total kinetic energy from orbitals= 2.631795906678D+01 1|1| IMPERIAL COLLEGE-SKCH-135-005|FOpt|RB3LYP|6-31G(d,p)|B1H3|JR817|0 7-May-2019|0||# opt b3lyp/6-31g(d,p) geom=connectivity pop=full||Title Card Required||0,1|B,0.,0.,0.|H,0.0000001983,1.1923132812,0.|H,-1.032 57369,-0.5961564689,0.|H,1.0325734917,-0.5961568124,0.||Version=EM64W- G09RevD.01|HF=-26.6153236|RMSD=2.861e-010|RMSF=4.734e-006|Dipole=0.,0. ,0.|Quadrupole=-0.5054689,-0.5054689,1.0109378,0.,0.,0.|PG=D03H [O(B1) ,3C2(H1)]||@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 07 17:11:48 2019.