Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4956. 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 14-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\npa11\Desktop\Yr3. Mini Project\NPA_NH3BH3_MO.chk Default route: MaxDisk=10GB ---------------------------------------------------------- # b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity ---------------------------------------------------------- 1/38=1,57=2/1; 2/12=2,15=1,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 99/5=1,9=1/99; ------------- NPA_NH3BH3_MO ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0.93665 0.00006 -0.00003 H 1.24134 -0.68714 -0.94801 H 1.24153 1.16456 -0.12078 N -0.73115 0. -0.00001 H -1.09649 0.38785 -0.86793 H -1.09651 -0.94558 0.09816 H -1.09641 0.55779 0.76985 H 1.24136 -0.47781 1.06889 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.936649 0.000060 -0.000026 2 1 0 1.241338 -0.687135 -0.948010 3 1 0 1.241530 1.164562 -0.120784 4 7 0 -0.731152 0.000003 -0.000006 5 1 0 -1.096491 0.387854 -0.867931 6 1 0 -1.096511 -0.945584 0.098156 7 1 0 -1.096408 0.557792 0.769854 8 1 0 1.241362 -0.477809 1.068886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209854 0.000000 3 H 1.209793 2.028074 0.000000 4 N 1.667801 2.293815 2.293962 0.000000 5 H 2.244394 2.574385 2.574461 1.018428 0.000000 6 H 2.244465 2.574257 3.157070 1.018459 1.646627 7 H 2.244349 3.156891 2.574366 1.018442 1.646578 8 H 1.209869 2.027730 2.027979 2.293828 3.156927 6 7 8 6 H 0.000000 7 H 1.646608 0.000000 8 H 2.574254 2.574308 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4862338 17.5062166 17.5056608 Standard basis: 6-31G(d,p) (6D, 7F) 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4419243971 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 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 off. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+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 Symmetry not used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2586949. 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) = -83.2246892355 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41338 -6.67457 -0.94746 -0.54792 -0.54791 Alpha occ. eigenvalues -- -0.50381 -0.34681 -0.26704 -0.26698 Alpha virt. eigenvalues -- 0.02817 0.10586 0.10586 0.18574 0.22065 Alpha virt. eigenvalues -- 0.22072 0.24965 0.45498 0.45500 0.47857 Alpha virt. eigenvalues -- 0.65287 0.65292 0.66860 0.78883 0.80142 Alpha virt. eigenvalues -- 0.80143 0.88746 0.95658 0.95668 0.99958 Alpha virt. eigenvalues -- 1.18492 1.18495 1.44164 1.54914 1.54922 Alpha virt. eigenvalues -- 1.66099 1.76081 1.76096 2.00519 2.08657 Alpha virt. eigenvalues -- 2.18109 2.18112 2.27053 2.27055 2.29455 Alpha virt. eigenvalues -- 2.44324 2.44349 2.44802 2.69179 2.69198 Alpha virt. eigenvalues -- 2.72449 2.90685 2.90686 3.04067 3.16386 Alpha virt. eigenvalues -- 3.21901 3.21905 3.40195 3.40205 3.63702 Alpha virt. eigenvalues -- 4.11360 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41338 -6.67457 -0.94746 -0.54792 -0.54791 1 1 B 1S -0.00001 0.99298 -0.02705 0.00000 -0.00002 2 2S -0.00017 0.05631 0.03785 0.00000 0.00002 3 2PX -0.00021 -0.00146 -0.04155 0.00000 -0.00001 4 2PY 0.00000 0.00000 0.00000 -0.03161 0.03538 5 2PZ 0.00000 0.00000 0.00000 0.03537 0.03161 6 3S -0.00073 -0.02601 -0.01980 0.00000 0.00001 7 3PX 0.00024 0.00134 0.00934 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00001 0.00121 -0.00135 9 3PZ 0.00000 0.00000 0.00000 -0.00134 -0.00120 10 4XX 0.00046 -0.00924 0.01345 0.00000 0.00000 11 4YY 0.00000 -0.00921 -0.00343 -0.00068 0.00040 12 4ZZ 0.00000 -0.00921 -0.00343 0.00068 -0.00040 13 4XY 0.00000 0.00000 0.00000 0.00487 -0.00545 14 4XZ 0.00000 0.00000 0.00000 -0.00545 -0.00487 15 4YZ 0.00000 0.00000 0.00000 -0.00046 -0.00078 16 2 H 1S 0.00004 -0.00063 0.00783 -0.00429 -0.01973 17 2S 0.00008 0.00507 0.00792 -0.00411 -0.01890 18 3PX 0.00002 -0.00009 -0.00083 0.00013 0.00058 19 3PY 0.00001 0.00017 0.00079 -0.00077 -0.00010 20 3PZ 0.00001 0.00024 0.00109 0.00045 -0.00046 21 3 H 1S 0.00004 -0.00063 0.00783 -0.01494 0.01360 22 2S 0.00008 0.00507 0.00792 -0.01431 0.01303 23 3PX 0.00002 -0.00009 -0.00083 0.00044 -0.00040 24 3PY -0.00001 -0.00030 -0.00133 0.00039 -0.00023 25 3PZ 0.00000 0.00003 0.00014 0.00057 0.00070 26 4 N 1S 0.99264 -0.00011 -0.20478 0.00000 0.00000 27 2S 0.03475 0.00002 0.42801 0.00000 -0.00001 28 2PX -0.00085 -0.00036 -0.06390 0.00001 0.00006 29 2PY 0.00000 0.00000 0.00001 -0.32974 0.36897 30 2PZ 0.00000 0.00000 0.00000 0.36898 0.32974 31 3S 0.00450 0.00152 0.43475 0.00001 -0.00001 32 3PX 0.00033 0.00171 -0.02083 0.00000 0.00004 33 3PY 0.00000 0.00000 0.00001 -0.16864 0.18870 34 3PZ 0.00000 0.00000 0.00000 0.18870 0.16864 35 4XX -0.00847 -0.00058 -0.00782 0.00000 0.00000 36 4YY -0.00828 -0.00020 -0.00880 0.01071 -0.00630 37 4ZZ -0.00828 -0.00020 -0.00880 -0.01071 0.00630 38 4XY 0.00000 0.00000 0.00000 0.01296 -0.01450 39 4XZ 0.00000 0.00000 0.00000 -0.01450 -0.01296 40 4YZ 0.00000 0.00000 0.00000 0.00727 0.01238 41 5 H 1S 0.00022 0.00012 0.13833 -0.26105 -0.08337 42 2S -0.00040 0.00134 0.01201 -0.14721 -0.04701 43 3PX -0.00003 0.00023 0.00528 -0.00623 -0.00199 44 3PY 0.00003 -0.00005 -0.00753 0.00025 0.01175 45 3PZ -0.00007 0.00012 0.01686 -0.00965 0.00213 46 6 H 1S 0.00022 0.00012 0.13832 0.20272 -0.18440 47 2S -0.00040 0.00134 0.01201 0.11431 -0.10398 48 3PX -0.00003 0.00023 0.00528 0.00484 -0.00440 49 3PY -0.00008 0.00013 0.01837 0.00773 -0.00533 50 3PZ 0.00001 -0.00001 -0.00191 0.00743 0.00961 51 7 H 1S 0.00022 0.00012 0.13833 0.05833 0.26775 52 2S -0.00040 0.00134 0.01201 0.03289 0.15099 53 3PX -0.00003 0.00023 0.00528 0.00139 0.00639 54 3PY 0.00005 -0.00008 -0.01083 -0.01080 -0.00326 55 3PZ 0.00006 -0.00011 -0.01495 0.00537 -0.00892 56 8 H 1S 0.00004 -0.00063 0.00783 0.01924 0.00615 57 2S 0.00008 0.00507 0.00793 0.01843 0.00588 58 3PX 0.00002 -0.00009 -0.00083 -0.00056 -0.00018 59 3PY 0.00001 0.00012 0.00055 -0.00008 0.00085 60 3PZ -0.00001 -0.00027 -0.00123 -0.00050 0.00023 6 7 8 9 10 O O O O V Eigenvalues -- -0.50381 -0.34681 -0.26704 -0.26698 0.02817 1 1 B 1S -0.16045 0.09550 -0.00001 0.00001 -0.01382 2 2S 0.24181 -0.16416 0.00001 -0.00001 0.01918 3 2PX -0.07410 -0.23499 0.00000 -0.00001 0.11808 4 2PY -0.00002 -0.00002 0.37436 -0.00404 -0.00002 5 2PZ 0.00000 -0.00001 0.00404 0.37435 0.00000 6 3S 0.15361 -0.13987 0.00001 -0.00001 0.21207 7 3PX -0.01271 -0.04998 -0.00001 0.00000 0.22367 8 3PY 0.00001 -0.00001 0.15723 -0.00169 -0.00012 9 3PZ 0.00000 0.00000 0.00170 0.15728 0.00003 10 4XX 0.01028 0.03165 0.00000 0.00000 -0.00569 11 4YY -0.00312 -0.01773 0.01991 -0.00663 -0.00123 12 4ZZ -0.00313 -0.01772 -0.01992 0.00662 -0.00123 13 4XY 0.00000 0.00000 0.00596 -0.00007 0.00000 14 4XZ 0.00000 0.00000 0.00006 0.00595 0.00000 15 4YZ 0.00000 0.00000 -0.00765 -0.02301 0.00000 16 2 H 1S 0.10021 -0.13723 -0.16190 -0.21843 0.01759 17 2S 0.07596 -0.14668 -0.18939 -0.25557 -0.10518 18 3PX -0.00295 -0.00065 0.00295 0.00398 0.00460 19 3PY 0.00430 -0.00351 0.00157 -0.00525 0.00098 20 3PZ 0.00593 -0.00485 -0.00525 -0.00174 0.00135 21 3 H 1S 0.10021 -0.13729 0.27009 -0.03098 0.01760 22 2S 0.07594 -0.14673 0.31596 -0.03625 -0.10506 23 3PX -0.00295 -0.00065 -0.00492 0.00056 0.00460 24 3PY -0.00728 0.00596 -0.00546 0.00119 -0.00166 25 3PZ 0.00075 -0.00062 0.00119 0.00530 0.00017 26 4 N 1S -0.01261 -0.05032 -0.00001 0.00000 -0.13141 27 2S 0.02575 0.12065 0.00002 0.00000 0.19934 28 2PX 0.39116 0.38010 0.00005 0.00001 -0.16047 29 2PY -0.00004 -0.00002 -0.07193 0.00077 -0.00001 30 2PZ -0.00005 -0.00001 -0.00078 -0.07192 0.00002 31 3S 0.05269 0.22888 0.00004 0.00000 1.77367 32 3PX 0.24650 0.25603 0.00004 0.00001 -0.30128 33 3PY -0.00002 -0.00001 -0.02335 0.00025 -0.00001 34 3PZ -0.00003 -0.00001 -0.00026 -0.02334 0.00003 35 4XX 0.00292 -0.01054 0.00000 0.00000 -0.02853 36 4YY -0.00144 0.00034 0.00526 -0.00175 -0.04115 37 4ZZ -0.00144 0.00034 -0.00526 0.00175 -0.04114 38 4XY 0.00000 0.00000 0.01587 -0.00017 0.00000 39 4XZ 0.00000 0.00000 0.00017 0.01587 0.00000 40 4YZ 0.00000 0.00000 -0.00202 -0.00608 0.00000 41 5 H 1S -0.06600 -0.04110 -0.02639 0.06080 -0.06477 42 2S -0.03293 -0.06123 -0.02776 0.06398 -0.84319 43 3PX 0.00820 0.00995 0.00090 -0.00207 0.00241 44 3PY 0.00250 0.00120 -0.00126 -0.00104 -0.00486 45 3PZ -0.00559 -0.00268 -0.00104 0.00064 0.01087 46 6 H 1S -0.06599 -0.04109 0.06584 -0.00755 -0.06480 47 2S -0.03293 -0.06122 0.06926 -0.00795 -0.84329 48 3PX 0.00820 0.00995 -0.00224 0.00026 0.00241 49 3PY -0.00609 -0.00292 0.00106 -0.00030 0.01184 50 3PZ 0.00063 0.00030 -0.00031 -0.00169 -0.00123 51 7 H 1S -0.06603 -0.04109 -0.03947 -0.05325 -0.06478 52 2S -0.03296 -0.06123 -0.04153 -0.05604 -0.84318 53 3PX 0.00820 0.00995 0.00135 0.00182 0.00241 54 3PY 0.00359 0.00172 -0.00074 0.00135 -0.00699 55 3PZ 0.00496 0.00238 0.00134 0.00011 -0.00964 56 8 H 1S 0.10021 -0.13724 -0.10825 0.24940 0.01759 57 2S 0.07595 -0.14669 -0.12663 0.29182 -0.10520 58 3PX -0.00295 -0.00065 0.00197 -0.00454 0.00460 59 3PY 0.00299 -0.00244 0.00363 0.00406 0.00068 60 3PZ -0.00668 0.00547 0.00406 -0.00380 -0.00152 11 12 13 14 15 V V V V V Eigenvalues -- 0.10586 0.10586 0.18574 0.22065 0.22072 1 1 B 1S 0.00000 -0.00001 0.03304 0.00003 -0.00010 2 2S 0.00001 0.00001 -0.02350 -0.00005 0.00015 3 2PX -0.00001 0.00000 0.36080 0.00003 0.00006 4 2PY 0.03221 -0.00405 -0.00007 -0.00549 0.30271 5 2PZ 0.00403 0.03218 -0.00002 0.30270 0.00549 6 3S -0.00003 0.00007 -0.16899 -0.00044 0.00163 7 3PX -0.00002 0.00001 1.36315 0.00009 0.00050 8 3PY -0.13961 0.01751 -0.00038 -0.03434 1.89443 9 3PZ -0.01758 -0.13977 -0.00013 1.89333 0.03438 10 4XX 0.00000 0.00000 0.00821 0.00000 0.00001 11 4YY 0.00375 -0.00174 -0.01402 0.00542 -0.01590 12 4ZZ -0.00376 0.00174 -0.01401 -0.00543 0.01592 13 4XY -0.00612 0.00077 0.00000 0.00026 -0.01424 14 4XZ -0.00077 -0.00612 0.00000 -0.01424 -0.00026 15 4YZ -0.00202 -0.00434 0.00000 0.01838 0.00626 16 2 H 1S 0.00496 0.00529 -0.04536 0.08326 0.06256 17 2S -0.01878 -0.02022 -0.31516 1.51408 1.13917 18 3PX 0.00245 0.00262 0.01321 0.00013 0.00010 19 3PY -0.00144 0.00102 0.00229 -0.00841 0.01115 20 3PZ 0.00070 -0.00111 0.00316 0.00606 -0.00810 21 3 H 1S -0.00707 0.00164 -0.04530 0.01264 -0.10339 22 2S 0.02676 -0.00624 -0.31464 0.22984 -1.88247 23 3PX -0.00349 0.00081 0.01322 0.00002 -0.00016 24 3PY -0.00045 -0.00012 -0.00389 0.00177 0.00018 25 3PZ -0.00044 -0.00210 0.00040 0.01703 0.00209 26 4 N 1S 0.00000 0.00000 -0.02413 -0.00001 0.00001 27 2S 0.00000 -0.00001 0.04937 0.00002 -0.00004 28 2PX 0.00000 0.00002 0.33377 0.00005 -0.00004 29 2PY 0.41141 -0.05164 0.00001 0.00012 -0.00556 30 2PZ 0.05164 0.41141 -0.00002 -0.00547 -0.00009 31 3S 0.00013 -0.00008 0.17923 0.00005 0.00000 32 3PX 0.00001 0.00005 0.80210 0.00013 -0.00009 33 3PY 0.99125 -0.12442 0.00007 0.00354 -0.19373 34 3PZ 0.12440 0.99128 -0.00001 -0.19343 -0.00350 35 4XX 0.00000 0.00000 -0.03135 -0.00001 0.00001 36 4YY 0.01138 -0.00529 0.00650 -0.00057 0.00170 37 4ZZ -0.01139 0.00529 0.00650 0.00058 -0.00171 38 4XY 0.00070 -0.00009 -0.00001 -0.00065 0.03555 39 4XZ 0.00009 0.00069 0.00000 0.03554 0.00064 40 4YZ -0.00611 -0.01314 0.00000 -0.00196 -0.00067 41 5 H 1S -0.04037 0.13268 0.04233 0.05003 -0.02128 42 2S -0.45772 1.50426 0.43339 0.09579 -0.04057 43 3PX 0.00166 -0.00546 0.00398 -0.01700 0.00723 44 3PY 0.00658 0.00397 0.00084 -0.00014 -0.00136 45 3PZ 0.00442 -0.00307 -0.00187 -0.00106 -0.00018 46 6 H 1S 0.13511 -0.03138 0.04232 -0.00659 0.05397 47 2S 1.53142 -0.35576 0.43343 -0.01251 0.10298 48 3PX -0.00556 0.00129 0.00399 0.00224 -0.01835 49 3PY -0.00429 0.00186 -0.00204 -0.00003 -0.00100 50 3PZ 0.00230 0.00780 0.00021 -0.00142 -0.00007 51 7 H 1S -0.09474 -0.10131 0.04234 -0.04342 -0.03269 52 2S -1.07390 -1.14841 0.43340 -0.08315 -0.06244 53 3PX 0.00390 0.00417 0.00398 0.01477 0.01111 54 3PY 0.00297 -0.00650 0.00120 0.00023 -0.00127 55 3PZ -0.00606 0.00054 0.00166 -0.00115 0.00019 56 8 H 1S 0.00212 -0.00693 -0.04534 -0.09587 0.04070 57 2S -0.00793 0.02637 -0.31487 -1.74349 0.74111 58 3PX 0.00104 -0.00343 0.01321 -0.00015 0.00007 59 3PY -0.00193 -0.00041 0.00159 0.00617 0.01449 60 3PZ -0.00073 -0.00062 -0.00357 0.00272 0.00649 16 17 18 19 20 V V V V V Eigenvalues -- 0.24965 0.45498 0.45500 0.47857 0.65287 1 1 B 1S -0.19483 0.00000 0.00000 -0.00082 -0.00003 2 2S 0.29663 -0.00014 0.00007 0.21466 -0.00030 3 2PX -0.02163 -0.00042 0.00002 -1.11193 0.00002 4 2PY -0.00023 -0.99376 0.01970 0.00042 0.03634 5 2PZ 0.00006 -0.01971 -0.99384 -0.00001 0.20468 6 3S 3.13927 -0.00005 -0.00002 -0.42992 0.00060 7 3PX -0.04581 0.00054 -0.00001 1.28502 0.00007 8 3PY -0.00153 1.36099 -0.02696 -0.00064 -0.18231 9 3PZ 0.00042 0.02700 1.36057 0.00001 -1.02635 10 4XX 0.03512 -0.00001 0.00001 0.02944 -0.00006 11 4YY 0.03486 -0.03178 0.01089 0.00087 -0.00255 12 4ZZ 0.03484 0.03175 -0.01088 0.00086 0.00253 13 4XY 0.00001 -0.01363 0.00027 0.00000 -0.02339 14 4XZ 0.00000 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0.00000 0.00000 0.00000 59 3PY 0.00001 0.00018 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 26 27 28 29 30 26 4 N 1S 2.05991 27 2S -0.02646 0.39923 28 2PX 0.00000 0.00000 0.60313 29 2PY 0.00000 0.00000 0.00000 0.50008 30 2PZ 0.00000 0.00000 0.00000 0.00000 0.50009 31 3S -0.03325 0.33378 0.00000 0.00000 0.00000 32 3PX 0.00000 0.00000 0.20259 0.00000 0.00000 33 3PY 0.00000 0.00000 0.00000 0.13181 0.00000 34 3PZ 0.00000 0.00000 0.00000 0.00000 0.13181 35 4XX -0.00064 -0.00616 0.00000 0.00000 0.00000 36 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 37 4ZZ -0.00065 -0.00515 0.00000 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S -0.00171 0.02711 0.01169 0.01413 0.07078 42 2S 0.00010 -0.00263 0.00516 0.00493 0.02471 43 3PX -0.00006 0.00084 0.00105 0.00018 0.00091 44 3PY -0.00006 0.00073 0.00028 0.00061 0.00139 45 3PZ -0.00029 0.00368 0.00139 0.00139 0.00138 46 6 H 1S -0.00171 0.02711 0.01169 0.08400 0.00091 47 2S 0.00010 -0.00262 0.00516 0.02933 0.00032 48 3PX -0.00006 0.00084 0.00105 0.00108 0.00001 49 3PY -0.00035 0.00436 0.00165 0.00284 0.00011 50 3PZ 0.00000 0.00005 0.00002 0.00011 0.00171 51 7 H 1S -0.00171 0.02711 0.01168 0.02923 0.05569 52 2S 0.00010 -0.00263 0.00516 0.01020 0.01944 53 3PX -0.00006 0.00084 0.00105 0.00038 0.00071 54 3PY -0.00012 0.00152 0.00057 -0.00006 0.00226 55 3PZ -0.00023 0.00289 0.00109 0.00226 0.00030 56 8 H 1S 0.00000 -0.00003 -0.00007 0.00000 -0.00002 57 2S 0.00007 -0.00143 -0.00261 -0.00013 -0.00065 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3S 0.48838 32 3PX 0.00000 0.25349 33 3PY 0.00000 0.00000 0.12919 34 3PZ 0.00000 0.00000 0.00000 0.12918 35 4XX -0.00764 0.00000 0.00000 0.00000 0.00051 36 4YY -0.00518 0.00000 0.00000 0.00000 0.00009 37 4ZZ -0.00518 0.00000 0.00000 0.00000 0.00009 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.03831 0.01178 0.01219 0.06105 -0.00032 42 2S -0.01479 0.00928 0.00681 0.03409 0.00035 43 3PX 0.00077 0.00178 0.00006 0.00028 0.00001 44 3PY 0.00047 0.00009 0.00086 0.00042 -0.00001 45 3PZ 0.00233 0.00047 0.00042 -0.00003 -0.00005 46 6 H 1S 0.03831 0.01178 0.07246 0.00078 -0.00032 47 2S -0.01478 0.00928 0.04046 0.00044 0.00035 48 3PX 0.00077 0.00178 0.00034 0.00000 0.00001 49 3PY 0.00277 0.00056 0.00015 0.00003 -0.00006 50 3PZ 0.00003 0.00001 0.00003 0.00146 0.00000 51 7 H 1S 0.03831 0.01178 0.02521 0.04803 -0.00032 52 2S -0.01479 0.00928 0.01408 0.02682 0.00035 53 3PX 0.00077 0.00178 0.00012 0.00022 0.00001 54 3PY 0.00096 0.00019 0.00036 0.00069 -0.00002 55 3PZ 0.00184 0.00037 0.00069 -0.00006 -0.00004 56 8 H 1S -0.00159 -0.00194 -0.00002 -0.00011 0.00002 57 2S -0.00921 -0.00994 -0.00013 -0.00065 0.00030 58 3PX 0.00004 0.00011 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ -0.00001 0.00002 0.00000 0.00000 0.00000 36 37 38 39 40 36 4YY 0.00067 37 4ZZ -0.00002 0.00067 38 4XY 0.00000 0.00000 0.00126 39 4XZ 0.00000 0.00000 0.00000 0.00126 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 41 5 H 1S -0.00144 0.00113 0.00045 0.00227 0.00134 42 2S -0.00126 0.00127 0.00006 0.00030 0.00017 43 3PX -0.00002 0.00000 -0.00001 -0.00003 0.00002 44 3PY 0.00000 -0.00007 0.00002 0.00005 -0.00005 45 3PZ -0.00011 -0.00001 0.00005 0.00005 0.00002 46 6 H 1S 0.00235 -0.00142 0.00270 0.00003 0.00010 47 2S 0.00193 -0.00177 0.00036 0.00000 0.00001 48 3PX 0.00001 -0.00001 -0.00003 0.00000 0.00000 49 3PY -0.00002 -0.00008 0.00009 0.00000 0.00000 50 3PZ -0.00001 0.00000 0.00000 0.00006 -0.00011 51 7 H 1S -0.00117 0.00003 0.00094 0.00179 0.00219 52 2S -0.00064 0.00054 0.00012 0.00024 0.00027 53 3PX -0.00002 -0.00001 -0.00001 -0.00002 0.00003 54 3PY 0.00000 -0.00011 0.00000 0.00008 0.00000 55 3PZ -0.00013 0.00000 0.00008 0.00001 0.00003 56 8 H 1S 0.00000 0.00000 0.00001 0.00003 0.00000 57 2S -0.00013 0.00010 0.00006 0.00030 0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 H 1S 0.20934 42 2S 0.07020 0.06745 43 3PX 0.00000 0.00000 0.00048 44 3PY 0.00000 0.00000 0.00000 0.00041 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00084 46 6 H 1S -0.00092 -0.00633 0.00000 0.00021 0.00002 47 2S -0.00633 -0.00860 0.00000 0.00029 -0.00012 48 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PY 0.00009 -0.00006 0.00000 0.00001 0.00001 50 3PZ 0.00014 0.00023 0.00000 0.00001 0.00000 51 7 H 1S -0.00092 -0.00633 0.00000 0.00002 0.00021 52 2S -0.00633 -0.00860 0.00000 0.00004 0.00013 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY -0.00001 -0.00004 0.00000 0.00000 0.00000 55 3PZ 0.00024 0.00021 0.00000 0.00000 0.00003 56 8 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 57 2S 0.00022 0.00292 -0.00001 0.00000 0.00000 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.20934 47 2S 0.07020 0.06744 48 3PX 0.00000 0.00000 0.00048 49 3PY 0.00000 0.00000 0.00000 0.00094 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00031 51 7 H 1S -0.00092 -0.00633 0.00000 0.00014 0.00008 52 2S -0.00633 -0.00860 0.00000 0.00000 0.00017 53 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 54 3PY 0.00023 0.00028 0.00000 0.00002 0.00000 55 3PZ -0.00001 -0.00011 0.00000 0.00001 0.00000 56 8 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 57 2S -0.00034 -0.00089 -0.00002 0.00000 -0.00001 58 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20934 52 2S 0.07020 0.06745 53 3PX 0.00000 0.00000 0.00048 54 3PY 0.00000 0.00000 0.00000 0.00053 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00073 56 8 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 57 2S -0.00034 -0.00090 -0.00002 0.00000 0.00000 58 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20653 57 2S 0.15099 0.25788 58 3PX 0.00000 0.00000 0.00007 59 3PY 0.00000 0.00000 0.00000 0.00009 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00021 Gross orbital populations: 1 1 1 B 1S 1.99158 2 2S 0.51486 3 2PX 0.31543 4 2PY 0.60246 5 2PZ 0.60239 6 3S 0.33494 7 3PX 0.04273 8 3PY 0.25525 9 3PZ 0.25532 10 4XX 0.00904 11 4YY 0.01263 12 4ZZ 0.01261 13 4XY 0.00281 14 4XZ 0.00280 15 4YZ 0.00959 16 2 H 1S 0.52252 17 2S 0.58885 18 3PX 0.00090 19 3PY 0.00196 20 3PZ 0.00275 21 3 H 1S 0.52253 22 2S 0.58879 23 3PX 0.00090 24 3PY 0.00361 25 3PZ 0.00110 26 4 N 1S 1.99170 27 2S 0.78802 28 2PX 0.92312 29 2PY 0.80886 30 2PZ 0.80887 31 3S 0.84733 32 3PX 0.57280 33 3PY 0.43251 34 3PZ 0.43250 35 4XX -0.01310 36 4YY -0.01099 37 4ZZ -0.01099 38 4XY 0.00812 39 4XZ 0.00812 40 4YZ 0.00459 41 5 H 1S 0.50811 42 2S 0.16564 43 3PX 0.00658 44 3PY 0.00568 45 3PZ 0.01173 46 6 H 1S 0.50809 47 2S 0.16565 48 3PX 0.00657 49 3PY 0.01314 50 3PZ 0.00426 51 7 H 1S 0.50810 52 2S 0.16565 53 3PX 0.00657 54 3PY 0.00729 55 3PZ 0.01012 56 8 H 1S 0.52252 57 2S 0.58886 58 3PX 0.00090 59 3PY 0.00150 60 3PZ 0.00321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.582042 0.417369 0.417377 0.182945 -0.017550 -0.017545 2 H 0.417369 0.766737 -0.020020 -0.027579 -0.001443 -0.001440 3 H 0.417377 -0.020020 0.766659 -0.027568 -0.001440 0.003403 4 N 0.182945 -0.027579 -0.027568 6.475623 0.338535 0.338542 5 H -0.017550 -0.001443 -0.001440 0.338535 0.418935 -0.021354 6 H -0.017545 -0.001440 0.003403 0.338542 -0.021354 0.418913 7 H -0.017553 0.003406 -0.001440 0.338533 -0.021357 -0.021354 8 H 0.417364 -0.020050 -0.020032 -0.027575 0.003406 -0.001441 7 8 1 B -0.017553 0.417364 2 H 0.003406 -0.020050 3 H -0.001440 -0.020032 4 N 0.338533 -0.027575 5 H -0.021357 0.003406 6 H -0.021354 -0.001441 7 H 0.418936 -0.001443 8 H -0.001443 0.766764 Mulliken charges: 1 1 B 0.035551 2 H -0.116980 3 H -0.116939 4 N -0.591457 5 H 0.302268 6 H 0.302277 7 H 0.302272 8 H -0.116992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315361 4 N 0.315361 Electronic spatial extent (au): = 117.9202 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5642 Y= 0.0004 Z= 0.0000 Tot= 5.5642 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1089 YY= -15.5733 ZZ= -15.5742 XY= 0.0005 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3568 YY= 0.1788 ZZ= 0.1779 XY= 0.0005 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3851 YYY= -1.5147 ZZZ= -0.4857 XYY= -8.1062 XXY= 0.0002 XXZ= -0.0002 XZZ= -8.1068 YZZ= 1.5159 YYZ= 0.4858 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6803 YYYY= -34.2888 ZZZZ= -34.2868 XXXY= 0.0013 XXXZ= 0.0000 YYYX= 0.7470 YYYZ= -0.0001 ZZZX= 0.2389 ZZZY= -0.0001 XXYY= -23.5150 XXZZ= -23.5160 YYZZ= -11.4291 XXYZ= -0.0003 YYXZ= -0.2393 ZZXY= -0.7458 N-N= 4.044192439709D+01 E-N=-2.729714745098D+02 KE= 8.236797980951D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413381 21.956792 2 O -6.674567 10.799432 3 O -0.947457 1.854218 4 O -0.547917 1.348060 5 O -0.547908 1.348055 6 O -0.503809 1.216688 7 O -0.346806 1.214065 8 O -0.267040 0.723351 9 O -0.266979 0.723328 10 V 0.028169 1.063352 11 V 0.105858 1.055934 12 V 0.105864 1.055911 13 V 0.185736 1.078440 14 V 0.220651 0.666485 15 V 0.220717 0.666506 16 V 0.249649 1.207445 17 V 0.454982 1.389551 18 V 0.455004 1.389634 19 V 0.478574 1.641628 20 V 0.652866 1.724210 21 V 0.652919 1.724256 22 V 0.668603 2.061244 23 V 0.788835 2.227768 24 V 0.801420 2.818145 25 V 0.801431 2.818147 26 V 0.887457 2.303270 27 V 0.956581 2.076261 28 V 0.956681 2.076470 29 V 0.999581 2.325699 30 V 1.184922 2.115835 31 V 1.184953 2.115848 32 V 1.441643 2.589140 33 V 1.549135 2.505867 34 V 1.549225 2.505913 35 V 1.660994 2.852190 36 V 1.760809 2.730157 37 V 1.760963 2.730342 38 V 2.005195 2.906648 39 V 2.086573 2.772349 40 V 2.181089 3.442036 41 V 2.181123 3.442071 42 V 2.270533 3.109625 43 V 2.270552 3.109781 44 V 2.294555 3.615056 45 V 2.443243 3.302120 46 V 2.443489 3.302306 47 V 2.448020 3.174582 48 V 2.691788 3.490497 49 V 2.691979 3.490663 50 V 2.724491 3.722025 51 V 2.906846 3.974520 52 V 2.906858 3.974534 53 V 3.040671 4.391354 54 V 3.163861 5.631951 55 V 3.219008 4.594112 56 V 3.219045 4.594054 57 V 3.401951 5.213374 58 V 3.402049 5.213333 59 V 3.637021 7.739435 60 V 4.113601 9.216959 Total kinetic energy from orbitals= 8.236797980951D+01 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: NPA_NH3BH3_MO Storage needed: 11124 in NPA, 14659 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 B 1 S Cor( 1S) 1.99948 -6.58890 2 B 1 S Val( 2S) 0.85087 0.04300 3 B 1 S Ryd( 3S) 0.00019 0.80500 4 B 1 S Ryd( 4S) 0.00001 3.57319 5 B 1 px Val( 2p) 0.40536 0.09581 6 B 1 px Ryd( 3p) 0.00133 0.48332 7 B 1 py Val( 2p) 0.95399 0.11565 8 B 1 py Ryd( 3p) 0.00097 0.44947 9 B 1 pz Val( 2p) 0.95395 0.11555 10 B 1 pz Ryd( 3p) 0.00097 0.44948 11 B 1 dxy Ryd( 3d) 0.00008 1.70363 12 B 1 dxz Ryd( 3d) 0.00008 1.70342 13 B 1 dyz Ryd( 3d) 0.00093 1.98489 14 B 1 dx2y2 Ryd( 3d) 0.00131 1.95050 15 B 1 dz2 Ryd( 3d) 0.00105 1.97311 16 H 2 S Val( 1S) 1.05827 0.04396 17 H 2 S Ryd( 2S) 0.00014 0.80213 18 H 2 px Ryd( 2p) 0.00008 2.33625 19 H 2 py Ryd( 2p) 0.00011 2.52889 20 H 2 pz Ryd( 2p) 0.00019 2.70695 21 H 3 S Val( 1S) 1.05825 0.04398 22 H 3 S Ryd( 2S) 0.00014 0.80209 23 H 3 px Ryd( 2p) 0.00008 2.33633 24 H 3 py Ryd( 2p) 0.00028 2.89801 25 H 3 pz Ryd( 2p) 0.00002 2.33781 26 N 4 S Cor( 1S) 1.99973 -14.26078 27 N 4 S Val( 2S) 1.43831 -0.67177 28 N 4 S Ryd( 3S) 0.00104 1.39032 29 N 4 S Ryd( 4S) 0.00000 3.83691 30 N 4 px Val( 2p) 1.62711 -0.30116 31 N 4 px Ryd( 3p) 0.00337 0.79990 32 N 4 py Val( 2p) 1.44429 -0.27993 33 N 4 py Ryd( 3p) 0.00046 0.76245 34 N 4 pz Val( 2p) 1.44429 -0.27992 35 N 4 pz Ryd( 3p) 0.00047 0.76240 36 N 4 dxy Ryd( 3d) 0.00111 2.16253 37 N 4 dxz Ryd( 3d) 0.00111 2.16250 38 N 4 dyz Ryd( 3d) 0.00029 2.38779 39 N 4 dx2y2 Ryd( 3d) 0.00010 2.32273 40 N 4 dz2 Ryd( 3d) 0.00023 2.36605 41 H 5 S Val( 1S) 0.56154 0.09993 42 H 5 S Ryd( 2S) 0.00110 0.55191 43 H 5 px Ryd( 2p) 0.00031 2.37511 44 H 5 py Ryd( 2p) 0.00028 2.40081 45 H 5 pz Ryd( 2p) 0.00051 2.81237 46 H 6 S Val( 1S) 0.56152 0.09991 47 H 6 S Ryd( 2S) 0.00110 0.55193 48 H 6 px Ryd( 2p) 0.00031 2.37508 49 H 6 py Ryd( 2p) 0.00056 2.90841 50 H 6 pz Ryd( 2p) 0.00023 2.30466 51 H 7 S Val( 1S) 0.56153 0.09992 52 H 7 S Ryd( 2S) 0.00110 0.55193 53 H 7 px Ryd( 2p) 0.00031 2.37506 54 H 7 py Ryd( 2p) 0.00034 2.51050 55 H 7 pz Ryd( 2p) 0.00045 2.70269 56 H 8 S Val( 1S) 1.05827 0.04396 57 H 8 S Ryd( 2S) 0.00014 0.80213 58 H 8 px Ryd( 2p) 0.00008 2.33625 59 H 8 py Ryd( 2p) 0.00006 2.42708 60 H 8 pz Ryd( 2p) 0.00024 2.80875 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- B 1 -0.17057 1.99948 3.16417 0.00692 5.17057 H 2 -0.05879 0.00000 1.05827 0.00052 1.05879 H 3 -0.05877 0.00000 1.05825 0.00052 1.05877 N 4 -0.96191 1.99973 5.95400 0.00819 7.96191 H 5 0.43627 0.00000 0.56154 0.00219 0.56373 H 6 0.43629 0.00000 0.56152 0.00219 0.56371 H 7 0.43628 0.00000 0.56153 0.00219 0.56372 H 8 -0.05879 0.00000 1.05827 0.00052 1.05879 ======================================================================= * Total * 0.00000 3.99921 13.97756 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97756 ( 99.8397% of 14) Natural Minimal Basis 17.97677 ( 99.8709% of 18) Natural Rydberg Basis 0.02323 ( 0.1291% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- B 1 [core]2S( 0.85)2p( 2.31) H 2 1S( 1.06) H 3 1S( 1.06) N 4 [core]2S( 1.44)2p( 4.52) H 5 1S( 0.56) H 6 1S( 0.56) H 7 1S( 0.56) H 8 1S( 1.06) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 17.95496 0.04504 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95576 ( 99.684% of 14) ================== ============================ Total Lewis 17.95496 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03582 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04504 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99084) BD ( 1) B 1 - H 2 ( 46.87%) 0.6846* B 1 s( 28.17%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 -0.4789 0.0041 -0.6608 0.0057 -0.0023 -0.0032 0.0241 -0.0097 0.0147 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 0.0095 0.0131 2. (1.99085) BD ( 1) B 1 - H 3 ( 46.88%) 0.6847* B 1 s( 28.18%)p 2.54( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.2261 0.0155 0.8116 -0.0069 -0.0842 0.0007 0.0040 -0.0004 -0.0052 -0.0260 -0.0136 ( 53.12%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 -0.0161 0.0017 3. (1.99380) BD ( 1) B 1 - N 4 ( 18.12%) 0.4256* B 1 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 -0.0253 ( 81.88%) 0.9049* N 4 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.8030 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0012 4. (1.99084) BD ( 1) B 1 - H 8 ( 46.87%) 0.6846* B 1 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 -0.3330 0.0028 0.7451 -0.0064 -0.0016 0.0036 -0.0189 -0.0052 0.0225 ( 53.13%) 0.7289* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 0.0066 -0.0148 5. (1.99648) BD ( 1) N 4 - H 5 ( 72.14%) 0.8493* N 4 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.3435 0.0046 -0.3329 -0.0060 0.7450 0.0133 0.0081 -0.0181 0.0085 -0.0020 -0.0076 ( 27.86%) 0.5278* H 5 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0048 0.0127 -0.0285 6. (1.99648) BD ( 1) N 4 - H 6 ( 72.14%) 0.8494* N 4 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.3434 0.0046 0.8117 0.0145 -0.0842 -0.0015 -0.0197 0.0020 0.0023 0.0073 0.0086 ( 27.86%) 0.5278* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0048 -0.0310 0.0032 7. (1.99648) BD ( 1) N 4 - H 7 ( 72.14%) 0.8493* N 4 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3434 -0.0046 0.4788 0.0086 0.6608 0.0118 -0.0116 -0.0161 0.0108 0.0000 0.0041 ( 27.86%) 0.5278* H 7 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0048 -0.0183 -0.0252 8. (1.99947) CR ( 1) B 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 4 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00100) RY*( 1) B 1 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0133 0.9614 0.0000 0.0001 -0.2438 0.0000 0.0387 0.0604 0.1047 11. (0.00100) RY*( 2) B 1 s( 0.00%)p 1.00( 92.44%)d 0.08( 7.56%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0000 -0.0001 0.0134 0.9614 0.0000 -0.2439 0.1209 -0.0194 -0.0335 12. (0.00067) RY*( 3) B 1 s( 1.84%)p50.76( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1225 0.0470 -0.9660 0.0000 0.0002 0.0000 0.0001 -0.0001 0.0000 0.0000 0.1861 -0.1074 13. (0.00002) RY*( 4) B 1 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 14. (0.00000) RY*( 5) B 1 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 15. (0.00000) RY*( 6) B 1 s( 0.00%)p 1.00( 6.04%)d15.54( 93.96%) 16. (0.00000) RY*( 7) B 1 s( 0.00%)p 1.00( 6.05%)d15.53( 93.95%) 17. (0.00000) RY*( 8) B 1 s( 0.00%)p 1.00( 1.61%)d61.09( 98.39%) 18. (0.00000) RY*( 9) B 1 s( 0.57%)p 7.40( 4.22%)d99.99( 95.21%) 19. (0.00000) RY*(10) B 1 s( 0.18%)p13.45( 2.46%)d99.99( 97.36%) 20. (0.00014) RY*( 1) H 2 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9897 -0.1387 -0.0209 -0.0278 21. (0.00001) RY*( 2) H 2 s( 1.93%)p50.78( 98.07%) 22. (0.00001) RY*( 3) H 2 s( 0.05%)p99.99( 99.95%) 23. (0.00001) RY*( 4) H 2 s( 0.09%)p99.99( 99.91%) 24. (0.00014) RY*( 1) H 3 s( 97.95%)p 0.02( 2.05%) -0.0007 0.9897 -0.1388 0.0345 -0.0034 25. (0.00001) RY*( 2) H 3 s( 1.94%)p50.66( 98.06%) 26. (0.00001) RY*( 3) H 3 s( 0.14%)p99.99( 99.86%) 27. (0.00001) RY*( 4) H 3 s( 0.00%)p 1.00(100.00%) 28. (0.00048) RY*( 1) N 4 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0317 -0.0350 -0.6133 0.0000 0.0002 0.0000 0.0000 0.0014 -0.0003 0.0000 -0.1331 0.0765 29. (0.00032) RY*( 2) N 4 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0012 0.0000 0.0000 -0.0007 -0.0257 -0.0563 0.0000 -0.0001 -0.9734 -0.0007 0.0675 0.1047 0.1820 30. (0.00032) RY*( 3) N 4 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0258 0.0551 -0.0007 0.9735 -0.2100 0.0337 0.0584 31. (0.00003) RY*( 4) N 4 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 32. (0.00000) RY*( 5) N 4 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 33. (0.00000) RY*( 6) N 4 s( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 34. (0.00000) RY*( 7) N 4 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 35. (0.00000) RY*( 8) N 4 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 36. (0.00000) RY*( 9) N 4 s( 1.38%)p 0.31( 0.43%)d71.06( 98.19%) 37. (0.00000) RY*(10) N 4 s( 0.47%)p 0.32( 0.15%)d99.99( 99.38%) 38. (0.00119) RY*( 1) H 5 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.2943 -0.0169 0.0380 39. (0.00022) RY*( 2) H 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 0.0017 -0.9129 -0.4082 40. (0.00021) RY*( 3) H 5 s( 8.83%)p10.32( 91.17%) 0.0002 0.2972 0.9447 0.0582 -0.1258 41. (0.00001) RY*( 4) H 5 s( 0.10%)p99.99( 99.90%) 42. (0.00119) RY*( 1) H 6 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.2943 0.0414 -0.0043 43. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0010 -0.1034 -0.9946 44. (0.00021) RY*( 3) H 6 s( 8.83%)p10.32( 91.17%) 0.0002 0.2972 0.9447 -0.1377 0.0153 45. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 46. (0.00119) RY*( 1) H 7 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.2943 -0.0244 -0.0337 47. (0.00022) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0008 -0.8097 0.5868 48. (0.00021) RY*( 3) H 7 s( 8.83%)p10.32( 91.17%) 0.0002 0.2972 0.9447 0.0819 0.1117 49. (0.00001) RY*( 4) H 7 s( 0.10%)p99.99( 99.90%) 50. (0.00014) RY*( 1) H 8 s( 97.96%)p 0.02( 2.04%) -0.0007 0.9898 -0.1385 -0.0146 0.0315 51. (0.00001) RY*( 2) H 8 s( 1.93%)p50.88( 98.07%) 52. (0.00001) RY*( 3) H 8 s( 0.03%)p99.99( 99.97%) 53. (0.00001) RY*( 4) H 8 s( 0.12%)p99.99( 99.88%) 54. (0.00206) BD*( 1) B 1 - H 2 ( 53.13%) 0.7289* B 1 s( 28.17%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 -0.4789 0.0041 -0.6608 0.0057 -0.0023 -0.0032 0.0241 -0.0097 0.0147 ( 46.87%) -0.6846* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 0.0095 0.0131 55. (0.00206) BD*( 1) B 1 - H 3 ( 53.12%) 0.7289* B 1 s( 28.18%)p 2.54( 71.73%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.2261 0.0155 0.8116 -0.0069 -0.0842 0.0007 0.0040 -0.0004 -0.0052 -0.0260 -0.0136 ( 46.88%) -0.6847* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 -0.0161 0.0017 56. (0.00525) BD*( 1) B 1 - N 4 ( 81.88%) 0.9049* B 1 s( 15.49%)p 5.44( 84.25%)d 0.02( 0.26%) 0.0001 0.3930 -0.0205 0.0003 -0.9175 -0.0261 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0439 -0.0253 ( 18.12%) -0.4256* N 4 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 0.8030 -0.0435 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0012 57. (0.00206) BD*( 1) B 1 - H 8 ( 53.13%) 0.7289* B 1 s( 28.17%)p 2.55( 71.74%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 -0.3330 0.0028 0.7451 -0.0064 -0.0016 0.0036 -0.0189 -0.0052 0.0225 ( 46.87%) -0.6846* H 8 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 0.0066 -0.0148 58. (0.00813) BD*( 1) N 4 - H 5 ( 27.86%) 0.5278* N 4 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0046 0.3329 0.0060 -0.7450 -0.0133 -0.0081 0.0181 -0.0085 0.0020 0.0076 ( 72.14%) -0.8493* H 5 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0048 -0.0127 0.0285 59. (0.00813) BD*( 1) N 4 - H 6 ( 27.86%) 0.5278* N 4 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3434 -0.0046 -0.8117 -0.0145 0.0842 0.0015 0.0197 -0.0020 -0.0023 -0.0073 -0.0086 ( 72.14%) -0.8494* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0048 0.0310 -0.0032 60. (0.00813) BD*( 1) N 4 - H 7 ( 27.86%) 0.5278* N 4 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.3434 0.0046 -0.4788 -0.0086 -0.6608 -0.0118 0.0116 0.0161 -0.0108 0.0000 -0.0041 ( 72.14%) -0.8493* H 7 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0048 0.0183 0.0252 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) B 1 - H 2 141.6 293.9 140.9 297.0 2.0 -- -- -- 2. BD ( 1) B 1 - H 3 95.7 75.3 95.7 73.3 2.0 -- -- -- 4. BD ( 1) B 1 - H 8 27.9 302.5 29.0 306.2 2.0 -- -- -- 5. BD ( 1) N 4 - H 5 148.5 133.3 147.4 135.8 1.7 -- -- -- 6. BD ( 1) N 4 - H 6 84.5 248.9 84.5 247.2 1.7 -- -- -- 7. BD ( 1) N 4 - H 7 40.9 123.2 41.7 125.5 1.7 -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) B 1 - H 2 / 56. BD*( 1) B 1 - N 4 0.54 0.61 0.016 1. BD ( 1) B 1 - H 2 / 60. BD*( 1) N 4 - H 7 2.15 0.76 0.036 2. BD ( 1) B 1 - H 3 / 56. BD*( 1) B 1 - N 4 0.54 0.61 0.016 2. BD ( 1) B 1 - H 3 / 59. BD*( 1) N 4 - H 6 2.15 0.76 0.036 3. BD ( 1) B 1 - N 4 / 38. RY*( 1) H 5 0.73 1.32 0.028 3. BD ( 1) B 1 - N 4 / 42. RY*( 1) H 6 0.73 1.32 0.028 3. BD ( 1) B 1 - N 4 / 46. RY*( 1) H 7 0.73 1.32 0.028 3. BD ( 1) B 1 - N 4 / 58. BD*( 1) N 4 - H 5 1.47 1.02 0.035 3. BD ( 1) B 1 - N 4 / 59. BD*( 1) N 4 - H 6 1.47 1.02 0.035 3. BD ( 1) B 1 - N 4 / 60. BD*( 1) N 4 - H 7 1.47 1.02 0.035 4. BD ( 1) B 1 - H 8 / 56. BD*( 1) B 1 - N 4 0.54 0.61 0.016 4. BD ( 1) B 1 - H 8 / 58. BD*( 1) N 4 - H 5 2.15 0.76 0.036 5. BD ( 1) N 4 - H 5 / 56. BD*( 1) B 1 - N 4 0.81 0.94 0.025 6. BD ( 1) N 4 - H 6 / 10. RY*( 1) B 1 0.52 1.22 0.022 6. BD ( 1) N 4 - H 6 / 56. BD*( 1) B 1 - N 4 0.81 0.94 0.025 7. BD ( 1) N 4 - H 7 / 56. BD*( 1) B 1 - N 4 0.81 0.94 0.025 8. CR ( 1) B 1 / 56. BD*( 1) B 1 - N 4 1.01 6.86 0.075 9. CR ( 1) N 4 / 12. RY*( 3) B 1 0.92 14.87 0.104 9. CR ( 1) N 4 / 56. BD*( 1) B 1 - N 4 0.52 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) B 1 - H 2 1.99084 -0.33983 60(v),56(g) 2. BD ( 1) B 1 - H 3 1.99085 -0.33987 59(v),56(g) 3. BD ( 1) B 1 - N 4 1.99380 -0.59799 60(g),58(g),59(g),46(v) 38(v),42(v) 4. BD ( 1) B 1 - H 8 1.99084 -0.33982 58(v),56(g) 5. BD ( 1) N 4 - H 5 1.99648 -0.67486 56(g) 6. BD ( 1) N 4 - H 6 1.99648 -0.67485 56(g),10(v) 7. BD ( 1) N 4 - H 7 1.99648 -0.67484 56(g) 8. CR ( 1) B 1 1.99947 -6.58896 56(g) 9. CR ( 1) N 4 1.99973 -14.26066 12(v),56(g) 10. RY*( 1) B 1 0.00100 0.54828 11. RY*( 2) B 1 0.00100 0.54840 12. RY*( 3) B 1 0.00067 0.60745 13. RY*( 4) B 1 0.00002 0.82439 14. RY*( 5) B 1 0.00000 3.51430 15. RY*( 6) B 1 0.00000 1.63822 16. RY*( 7) B 1 0.00000 1.63795 17. RY*( 8) B 1 0.00000 1.94520 18. RY*( 9) B 1 0.00000 1.86289 19. RY*( 10) B 1 0.00000 1.91816 20. RY*( 1) H 2 0.00014 0.83246 21. RY*( 2) H 2 0.00001 2.30127 22. RY*( 3) H 2 0.00001 2.52989 23. RY*( 4) H 2 0.00001 2.70839 24. RY*( 1) H 3 0.00014 0.83251 25. RY*( 2) H 3 0.00001 2.30127 26. RY*( 3) H 3 0.00001 2.90043 27. RY*( 4) H 3 0.00001 2.33783 28. RY*( 1) N 4 0.00048 1.25791 29. RY*( 2) N 4 0.00032 2.28891 30. RY*( 3) N 4 0.00032 2.28904 31. RY*( 4) N 4 0.00003 0.95475 32. RY*( 5) N 4 0.00000 0.76421 33. RY*( 6) N 4 0.00000 3.82296 34. RY*( 7) N 4 0.00000 0.76438 35. RY*( 8) N 4 0.00000 2.25331 36. RY*( 9) N 4 0.00000 2.28796 37. RY*( 10) N 4 0.00000 2.26485 38. RY*( 1) H 5 0.00119 0.72006 39. RY*( 2) H 5 0.00022 2.29812 40. RY*( 3) H 5 0.00021 2.15130 41. RY*( 4) H 5 0.00001 2.96058 42. RY*( 1) H 6 0.00119 0.72009 43. RY*( 2) H 6 0.00022 2.29809 44. RY*( 3) H 6 0.00021 2.15127 45. RY*( 4) H 6 0.00001 2.96050 46. RY*( 1) H 7 0.00119 0.72012 47. RY*( 2) H 7 0.00022 2.29812 48. RY*( 3) H 7 0.00021 2.15125 49. RY*( 4) H 7 0.00001 2.96056 50. RY*( 1) H 8 0.00014 0.83241 51. RY*( 2) H 8 0.00001 2.30134 52. RY*( 3) H 8 0.00001 2.42738 53. RY*( 4) H 8 0.00001 2.81089 54. BD*( 1) B 1 - H 2 0.00206 0.48710 55. BD*( 1) B 1 - H 3 0.00206 0.48717 56. BD*( 1) B 1 - N 4 0.00525 0.26774 57. BD*( 1) B 1 - H 8 0.00206 0.48709 58. BD*( 1) N 4 - H 5 0.00813 0.41830 59. BD*( 1) N 4 - H 6 0.00813 0.41825 60. BD*( 1) N 4 - H 7 0.00813 0.41827 ------------------------------- Total Lewis 17.95496 ( 99.7498%) Valence non-Lewis 0.03582 ( 0.1990%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-280|SP|RB3LYP|6-31G(d,p)|B1H6N1|NPA11|14-Oc t-2013|0||# b3lyp/6-31g(d,p) nosymm pop=(nbo,full) geom=connectivity|| NPA_NH3BH3_MO||0,1|B,0,0.93664907,0.00006,-0.000026|H,0,1.2413381,-0.6 8713505,-0.94801007|H,0,1.2415301,1.16456209,-0.12078401|N,0,-0.731152 06,0.000003,-0.000006|H,0,-1.09649109,0.38785403,-0.86793107|H,0,-1.09 651108,-0.94558407,0.09815601|H,0,-1.09640808,0.55779204,0.76985406|H, 0,1.24136209,-0.47780904,1.06888608||Version=EM64W-G09RevD.01|HF=-83.2 246892|RMSD=6.184e-009|Dipole=-2.189124,0.0001619,0.0000041|Quadrupole =-0.2652453,0.1329526,0.1322927,0.0003552,-0.0000821,-0.0000616|PG=C01 [X(B1H6N1)]||@ 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 7.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 14 13:35:22 2013.