Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 7276. 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 23-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\jc5516\3rdyearlab\JDC_BH3-NH3_-freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------------------ BH3-NH3 frequency optimisation ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -2.19078 1.33905 0. H -2.191 -0.22822 -0.90492 H -2.19106 -0.22827 0.90486 H 0.10008 -0.75056 0.00006 H 0.09961 0.81666 -0.90498 H 0.09962 0.81674 0.90492 N -1.79567 0.29412 0. B -0.29542 0.29412 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.1171 estimate D2E/DX2 ! ! R2 R(2,7) 1.1171 estimate D2E/DX2 ! ! R3 R(3,7) 1.1171 estimate D2E/DX2 ! ! R4 R(4,8) 1.117 estimate D2E/DX2 ! ! R5 R(5,8) 1.1172 estimate D2E/DX2 ! ! R6 R(6,8) 1.1172 estimate D2E/DX2 ! ! R7 R(7,8) 1.5003 estimate D2E/DX2 ! ! A1 A(1,7,2) 108.191 estimate D2E/DX2 ! ! A2 A(1,7,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,7,8) 110.7128 estimate D2E/DX2 ! ! A4 A(2,7,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,7,8) 110.7248 estimate D2E/DX2 ! ! A6 A(3,7,8) 110.7282 estimate D2E/DX2 ! ! A7 A(4,8,5) 108.1971 estimate D2E/DX2 ! ! A8 A(4,8,6) 108.1957 estimate D2E/DX2 ! ! A9 A(4,8,7) 110.7359 estimate D2E/DX2 ! ! A10 A(5,8,6) 108.1987 estimate D2E/DX2 ! ! A11 A(5,8,7) 110.7071 estimate D2E/DX2 ! ! A12 A(6,8,7) 110.7081 estimate D2E/DX2 ! ! D1 D(1,7,8,4) 179.9967 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9975 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 59.992 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -60.0088 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 59.997 estimate D2E/DX2 ! ! D6 D(2,7,8,6) 179.9866 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 59.9984 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9958 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -60.0063 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.190780 1.339049 0.000000 2 1 0 -2.191002 -0.228224 -0.904922 3 1 0 -2.191061 -0.228269 0.904863 4 1 0 0.100084 -0.750561 0.000060 5 1 0 0.099606 0.816660 -0.904978 6 1 0 0.099624 0.816742 0.904921 7 7 0 -1.795666 0.294118 0.000000 8 5 0 -0.295416 0.294118 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 H 3.100730 2.518115 2.518095 0.000000 5 H 2.517488 2.517671 3.100735 1.809772 0.000000 6 H 2.517466 3.100718 2.517794 1.809755 1.809899 7 N 1.117137 1.117146 1.117140 2.164537 2.164276 8 B 2.164321 2.164479 2.164517 1.117038 1.117174 6 7 8 6 H 0.000000 7 N 2.164288 0.000000 8 B 1.117173 1.500250 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.061861 0.077248 1.042048 2 1 0 -1.062108 0.863819 -0.587840 3 1 0 -1.062162 -0.941016 -0.454080 4 1 0 1.228973 -0.077301 -1.041871 5 1 0 1.228515 0.941131 0.454148 6 1 0 1.228538 -0.863809 0.588043 7 7 0 -0.666762 -0.000007 -0.000029 8 5 0 0.833488 -0.000005 -0.000050 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501021 20.0984297 20.0981220 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.7274192595 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 on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 5.69D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.1836785630 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0093 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.43761 -6.62437 -0.92390 -0.52662 -0.52661 Alpha occ. eigenvalues -- -0.51884 -0.36533 -0.25521 -0.25520 Alpha virt. eigenvalues -- -0.00031 0.06732 0.06732 0.23255 0.24781 Alpha virt. eigenvalues -- 0.24785 0.29802 0.45128 0.45129 0.49988 Alpha virt. eigenvalues -- 0.67092 0.69322 0.69326 0.73652 0.75664 Alpha virt. eigenvalues -- 0.75665 0.86743 0.97680 0.97680 1.13698 Alpha virt. eigenvalues -- 1.20114 1.20117 1.43830 1.58540 1.58548 Alpha virt. eigenvalues -- 1.78211 1.94176 1.94191 1.95622 2.01272 Alpha virt. eigenvalues -- 2.01277 2.12759 2.25395 2.25399 2.34313 Alpha virt. eigenvalues -- 2.45714 2.45729 2.57999 2.68565 2.73393 Alpha virt. eigenvalues -- 2.73397 2.87487 2.87496 2.94155 3.25565 Alpha virt. eigenvalues -- 3.25566 3.28269 3.48937 3.48948 3.63269 Alpha virt. eigenvalues -- 4.07179 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.43761 -6.62437 -0.92390 -0.52662 -0.52661 1 1 H 1S 0.00028 0.00022 0.11636 0.13395 0.22334 2 2S -0.00030 0.00141 0.01521 0.08630 0.14390 3 3PX 0.00002 0.00031 0.00567 0.00360 0.00599 4 3PY -0.00001 -0.00001 -0.00118 0.00816 -0.00592 5 3PZ -0.00007 -0.00014 -0.01587 -0.00670 -0.00973 6 2 H 1S 0.00028 0.00022 0.11635 0.12640 -0.22792 7 2S -0.00030 0.00141 0.01521 0.08144 -0.14684 8 3PX 0.00002 0.00031 0.00567 0.00340 -0.00609 9 3PY -0.00006 -0.00011 -0.01316 0.00021 0.01132 10 3PZ 0.00004 0.00008 0.00895 0.01051 -0.00179 11 3 H 1S 0.00028 0.00022 0.11635 -0.26063 0.00425 12 2S -0.00030 0.00141 0.01521 -0.16791 0.00274 13 3PX 0.00002 0.00031 0.00567 -0.00696 0.00013 14 3PY 0.00007 0.00012 0.01433 -0.01074 -0.00421 15 3PZ 0.00003 0.00006 0.00692 -0.00500 0.00915 16 4 H 1S 0.00002 -0.00023 0.01230 -0.01509 -0.02522 17 2S 0.00007 0.00620 0.01072 -0.01429 -0.02386 18 3PX 0.00003 -0.00028 -0.00131 0.00038 0.00063 19 3PY 0.00000 0.00006 0.00014 0.00108 -0.00075 20 3PZ 0.00000 0.00083 0.00184 -0.00070 -0.00098 21 5 H 1S 0.00002 -0.00023 0.01230 0.02970 -0.00035 22 2S 0.00007 0.00620 0.01073 0.02802 -0.00037 23 3PX 0.00003 -0.00028 -0.00131 -0.00075 0.00001 24 3PY 0.00000 -0.00075 -0.00167 -0.00111 -0.00057 25 3PZ 0.00000 -0.00036 -0.00080 -0.00051 0.00119 26 6 H 1S 0.00002 -0.00023 0.01230 -0.01423 0.02601 27 2S 0.00007 0.00620 0.01073 -0.01348 0.02453 28 3PX 0.00003 -0.00028 -0.00131 0.00036 -0.00065 29 3PY 0.00000 0.00069 0.00153 0.00017 0.00125 30 3PZ 0.00000 -0.00047 -0.00104 0.00128 -0.00008 31 7 N 1S 0.99272 -0.00017 -0.20532 0.00000 0.00000 32 2S 0.03441 0.00015 0.43882 0.00000 0.00000 33 2PX -0.00071 -0.00032 -0.03031 0.00057 0.00065 34 2PY 0.00000 0.00000 0.00000 0.43182 -0.21737 35 2PZ 0.00000 0.00000 0.00001 0.21737 0.43182 36 3S 0.00415 0.00021 0.45331 -0.00002 -0.00002 37 3PX 0.00029 0.00079 -0.01863 0.00033 0.00037 38 3PY 0.00000 0.00000 0.00000 0.23692 -0.11926 39 3PZ 0.00000 0.00000 0.00001 0.11926 0.23692 40 4XX -0.00842 -0.00015 -0.00761 0.00001 0.00001 41 4YY -0.00829 -0.00015 -0.00675 -0.00707 -0.00860 42 4ZZ -0.00829 -0.00015 -0.00675 0.00707 0.00860 43 4XY 0.00000 0.00000 0.00000 -0.01249 0.00628 44 4XZ 0.00000 0.00000 0.00000 -0.00628 -0.01248 45 4YZ 0.00000 0.00000 0.00000 -0.00992 0.00816 46 8 B 1S -0.00001 0.99245 -0.04550 -0.00021 -0.00024 47 2S -0.00003 0.05938 0.06008 0.00030 0.00033 48 2PX -0.00040 -0.00222 -0.06925 -0.00012 -0.00013 49 2PY 0.00000 0.00000 0.00000 0.06462 -0.03253 50 2PZ 0.00000 0.00000 0.00000 0.03253 0.06462 51 3S -0.00076 -0.02852 -0.02398 0.00016 0.00018 52 3PX 0.00024 -0.00060 0.01092 -0.00001 -0.00002 53 3PY 0.00000 0.00000 0.00000 -0.00333 0.00167 54 3PZ 0.00000 0.00000 0.00000 -0.00168 -0.00333 55 4XX 0.00048 -0.00984 0.01877 0.00002 0.00002 56 4YY -0.00002 -0.01069 -0.00678 0.00056 0.00068 57 4ZZ -0.00002 -0.01069 -0.00678 -0.00058 -0.00070 58 4XY 0.00000 0.00000 0.00000 -0.00934 0.00470 59 4XZ 0.00000 0.00000 0.00000 -0.00470 -0.00934 60 4YZ 0.00000 0.00000 0.00000 0.00081 -0.00066 6 7 8 9 10 O O O O V Eigenvalues -- -0.51884 -0.36533 -0.25521 -0.25520 -0.00031 1 1 H 1S -0.07722 -0.04376 -0.08343 0.02843 -0.10253 2 2S -0.04622 -0.06722 -0.10682 0.03641 -0.76819 3 3PX 0.00748 0.00841 0.00267 -0.00091 0.00070 4 3PY 0.00049 0.00016 -0.00025 -0.00128 -0.00084 5 3PZ 0.00671 0.00222 0.00226 -0.00067 -0.01128 6 2 H 1S -0.07656 -0.04376 0.01709 -0.08650 -0.10251 7 2S -0.04578 -0.06721 0.02192 -0.11079 -0.76820 8 3PX 0.00749 0.00841 -0.00055 0.00277 0.00070 9 3PY 0.00553 0.00184 -0.00109 0.00178 -0.00935 10 3PZ -0.00379 -0.00125 -0.00080 -0.00151 0.00636 11 3 H 1S -0.07640 -0.04376 0.06636 0.05805 -0.10251 12 2S -0.04568 -0.06721 0.08501 0.07435 -0.76820 13 3PX 0.00749 0.00841 -0.00213 -0.00186 0.00070 14 3PY -0.00603 -0.00200 0.00197 0.00098 0.01019 15 3PZ -0.00293 -0.00097 0.00000 0.00156 0.00492 16 4 H 1S 0.09907 -0.14873 -0.25876 0.08818 0.02330 17 2S 0.06790 -0.15567 -0.28169 0.09599 -0.09510 18 3PX -0.00346 0.00049 0.00608 -0.00207 0.00287 19 3PY 0.00058 -0.00055 0.00169 0.00616 0.00015 20 3PZ 0.00777 -0.00740 -0.00505 0.00122 0.00198 21 5 H 1S 0.09897 -0.14861 0.20580 0.18001 0.02331 22 2S 0.06780 -0.15560 0.22412 0.19603 -0.09519 23 3PX -0.00345 0.00048 -0.00483 -0.00423 0.00288 24 3PY -0.00701 0.00668 -0.00535 -0.00099 -0.00179 25 3PZ -0.00339 0.00322 0.00209 -0.00582 -0.00086 26 6 H 1S 0.09899 -0.14862 0.05306 -0.26822 0.02331 27 2S 0.06782 -0.15559 0.05779 -0.29209 -0.09519 28 3PX -0.00345 0.00048 -0.00125 0.00630 0.00287 29 3PY 0.00644 -0.00613 0.00436 -0.00351 0.00164 30 3PZ -0.00439 0.00417 0.00462 0.00389 -0.00112 31 7 N 1S -0.00330 -0.04630 0.00002 -0.00001 -0.12918 32 2S 0.00806 0.11862 -0.00005 0.00002 0.21720 33 2PX 0.41964 0.35071 -0.00008 0.00003 -0.21468 34 2PY -0.00025 -0.00001 -0.03146 -0.07389 0.00001 35 2PZ -0.00096 -0.00005 -0.07390 0.03146 0.00002 36 3S -0.00219 0.17256 -0.00013 0.00004 1.49450 37 3PX 0.24346 0.20164 -0.00004 0.00002 -0.33783 38 3PY -0.00014 -0.00001 -0.01561 -0.03667 0.00002 39 3PZ -0.00053 -0.00004 -0.03670 0.01563 0.00003 40 4XX 0.00699 -0.00729 0.00001 0.00000 -0.02049 41 4YY -0.00287 -0.00084 0.00688 -0.00126 -0.03698 42 4ZZ -0.00291 -0.00084 -0.00688 0.00126 -0.03698 43 4XY 0.00001 0.00000 0.00769 0.01806 0.00000 44 4XZ 0.00003 0.00000 0.01806 -0.00769 0.00000 45 4YZ 0.00000 0.00000 0.00145 0.00794 0.00000 46 8 B 1S -0.16694 0.09257 0.00000 0.00000 -0.01153 47 2S 0.23275 -0.15138 0.00001 0.00000 0.01002 48 2PX -0.08280 -0.28273 -0.00001 0.00000 0.08964 49 2PY -0.00004 0.00000 0.15066 0.35390 0.00001 50 2PZ -0.00014 0.00005 0.35392 -0.15067 0.00005 51 3S 0.12907 -0.07273 -0.00003 0.00001 0.22994 52 3PX -0.01358 -0.03640 -0.00002 0.00000 0.16897 53 3PY 0.00000 0.00000 0.07000 0.16442 0.00002 54 3PZ 0.00001 0.00002 0.16445 -0.07001 0.00017 55 4XX 0.01139 0.03181 -0.00001 0.00000 -0.00029 56 4YY -0.00748 -0.01876 0.01988 -0.00362 -0.00285 57 4ZZ -0.00748 -0.01877 -0.01986 0.00362 -0.00285 58 4XY 0.00001 0.00000 0.00380 0.00894 0.00000 59 4XZ 0.00002 0.00001 0.00895 -0.00381 0.00000 60 4YZ 0.00000 0.00000 0.00419 0.02295 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.06732 0.06732 0.23255 0.24781 0.24785 1 1 H 1S -0.08154 0.14946 0.04444 0.00020 -0.07162 2 2S -0.62434 1.14443 0.40044 0.00009 -0.05488 3 3PX 0.00353 -0.00648 -0.00110 -0.00007 0.02394 4 3PY -0.00844 -0.00392 0.00014 -0.00170 -0.00001 5 3PZ -0.00329 0.00747 0.00183 0.00013 -0.00011 6 2 H 1S 0.17020 -0.00412 0.04466 -0.06201 0.03552 7 2S 1.30326 -0.03152 0.40053 -0.04666 0.02577 8 3PX -0.00738 0.00018 -0.00118 0.02075 -0.01191 9 3PY 0.00662 -0.00540 0.00152 -0.00056 -0.00078 10 3PZ -0.00477 -0.00759 -0.00104 -0.00065 -0.00125 11 3 H 1S -0.08866 -0.14534 0.04467 0.06181 0.03588 12 2S -0.67894 -1.11291 0.40054 0.04643 0.02594 13 3PX 0.00384 0.00630 -0.00118 -0.02069 -0.01202 14 3PY 0.00037 0.00838 -0.00165 -0.00046 0.00059 15 3PZ 0.00901 -0.00134 -0.00080 0.00073 -0.00135 16 4 H 1S 0.01448 -0.02655 -0.02516 -0.00031 0.11092 17 2S 0.03177 -0.05831 -0.60098 -0.00613 2.17989 18 3PX 0.00105 -0.00193 0.01376 0.00000 -0.00175 19 3PY 0.00172 0.00082 0.00028 0.01442 0.00015 20 3PZ 0.00053 -0.00127 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2 2S 0.21260 3 3PX 0.00505 4 3PY 0.00276 5 3PZ 0.01188 6 2 H 1S 0.46658 7 2S 0.21262 8 3PX 0.00505 9 3PY 0.00901 10 3PZ 0.00563 11 3 H 1S 0.46658 12 2S 0.21262 13 3PX 0.00505 14 3PY 0.01019 15 3PZ 0.00445 16 4 H 1S 0.54597 17 2S 0.55142 18 3PX 0.00149 19 3PY 0.00169 20 3PZ 0.00403 21 5 H 1S 0.54594 22 2S 0.55157 23 3PX 0.00149 24 3PY 0.00359 25 3PZ 0.00212 26 6 H 1S 0.54594 27 2S 0.55156 28 3PX 0.00149 29 3PY 0.00329 30 3PZ 0.00242 31 7 N 1S 1.99176 32 2S 0.80102 33 2PX 0.92186 34 2PY 0.76841 35 2PZ 0.76842 36 3S 0.85646 37 3PX 0.50854 38 3PY 0.46133 39 3PZ 0.46133 40 4XX -0.01167 41 4YY -0.00830 42 4ZZ -0.00830 43 4XY 0.00846 44 4XZ 0.00845 45 4YZ 0.00419 46 8 B 1S 1.99128 47 2S 0.50951 48 2PX 0.43648 49 2PY 0.64583 50 2PZ 0.64589 51 3S 0.21171 52 3PX 0.02199 53 3PY 0.27134 54 3PZ 0.27139 55 4XX 0.01644 56 4YY 0.00697 57 4ZZ 0.00697 58 4XY 0.00624 59 4XZ 0.00625 60 4YZ 0.00911 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.454173 -0.021390 -0.021389 0.005356 -0.003239 -0.003241 2 H -0.021390 0.454233 -0.021390 -0.003236 -0.003239 0.005361 3 H -0.021389 -0.021390 0.454231 -0.003236 0.005361 -0.003237 4 H 0.005356 -0.003236 -0.003236 0.747923 -0.017989 -0.017991 5 H -0.003239 -0.003239 0.005361 -0.017989 0.748116 -0.017987 6 H -0.003241 0.005361 -0.003237 -0.017991 -0.017987 0.748109 7 N 0.321700 0.321659 0.321658 -0.028891 -0.028929 -0.028928 8 B -0.033116 -0.033112 -0.033109 0.422668 0.422612 0.422615 7 8 1 H 0.321700 -0.033116 2 H 0.321659 -0.033112 3 H 0.321658 -0.033109 4 H -0.028891 0.422668 5 H -0.028929 0.422612 6 H -0.028928 0.422615 7 N 6.402968 0.250720 8 B 0.250720 3.638125 Mulliken charges: 1 1 H 0.301146 2 H 0.301113 3 H 0.301112 4 H -0.104603 5 H -0.104706 6 H -0.104702 7 N -0.531958 8 B -0.057402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.371414 8 B -0.371414 Electronic spatial extent (au): = 109.4363 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.6586 Y= 0.0000 Z= -0.0002 Tot= 5.6586 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1928 YY= -14.9505 ZZ= -14.9500 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8283 YY= 0.4139 ZZ= 0.4144 XY= 0.0000 XZ= -0.0003 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.6013 YYY= -0.4284 ZZZ= 1.8974 XYY= -7.5298 XXY= -0.0002 XXZ= -0.0010 XZZ= -7.5291 YZZ= 0.4284 YYZ= -1.8984 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.5973 YYYY= -31.3567 ZZZZ= -31.3519 XXXY= 0.0003 XXXZ= 0.0004 YYYX= 0.2660 YYYZ= 0.0000 ZZZX= -1.1812 ZZZY= 0.0002 XXYY= -20.6863 XXZZ= -20.6863 YYZZ= -10.4517 XXYZ= 0.0001 YYXZ= 1.1793 ZZXY= -0.2662 N-N= 4.172741925952D+01 E-N=-2.756667659545D+02 KE= 8.241613972352D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.437606 21.961236 2 O -6.624366 10.785406 3 O -0.923904 1.855988 4 O -0.526618 1.264810 5 O -0.526614 1.264814 6 O -0.518840 1.339926 7 O -0.365329 1.173360 8 O -0.255205 0.781286 9 O -0.255200 0.781245 10 V -0.000306 1.164121 11 V 0.067317 1.162885 12 V 0.067319 1.162875 13 V 0.232547 0.919168 14 V 0.247809 0.654665 15 V 0.247845 0.654734 16 V 0.298017 1.122366 17 V 0.451276 1.358768 18 V 0.451287 1.358818 19 V 0.499883 1.735898 20 V 0.670917 2.017445 21 V 0.693223 1.728056 22 V 0.693264 1.728084 23 V 0.736516 2.343245 24 V 0.756641 2.808242 25 V 0.756654 2.808262 26 V 0.867430 2.115020 27 V 0.976797 2.052981 28 V 0.976804 2.053003 29 V 1.136977 2.639016 30 V 1.201141 2.124587 31 V 1.201167 2.124540 32 V 1.438300 2.440511 33 V 1.585404 2.560004 34 V 1.585483 2.559988 35 V 1.782115 3.126749 36 V 1.941763 3.000496 37 V 1.941906 3.000743 38 V 1.956222 2.824071 39 V 2.012721 3.248017 40 V 2.012770 3.248022 41 V 2.127588 2.824058 42 V 2.253951 3.105413 43 V 2.253994 3.105422 44 V 2.343130 3.794770 45 V 2.457144 3.281767 46 V 2.457289 3.281859 47 V 2.579989 3.656641 48 V 2.685650 3.451700 49 V 2.733925 3.770407 50 V 2.733966 3.770452 51 V 2.874871 3.790242 52 V 2.874956 3.790506 53 V 2.941552 5.036170 54 V 3.255649 4.690165 55 V 3.255663 4.690168 56 V 3.282687 4.365788 57 V 3.489367 4.926887 58 V 3.489476 4.927066 59 V 3.632695 8.031277 60 V 4.071785 9.378311 Total kinetic energy from orbitals= 8.241613972352D+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: BH3-NH3 frequency optimisation Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.54469 0.01316 2 H 1 S Ryd( 2S) 0.00173 0.61376 3 H 1 px Ryd( 2p) 0.00028 2.30896 4 H 1 py Ryd( 2p) 0.00014 2.22882 5 H 1 pz Ryd( 2p) 0.00067 2.74132 6 H 2 S Val( 1S) 0.54473 0.01315 7 H 2 S Ryd( 2S) 0.00173 0.61373 8 H 2 px Ryd( 2p) 0.00028 2.30902 9 H 2 py Ryd( 2p) 0.00050 2.58010 10 H 2 pz Ryd( 2p) 0.00030 2.38995 11 H 3 S Val( 1S) 0.54473 0.01316 12 H 3 S Ryd( 2S) 0.00173 0.61372 13 H 3 px Ryd( 2p) 0.00028 2.30904 14 H 3 py Ryd( 2p) 0.00057 2.64622 15 H 3 pz Ryd( 2p) 0.00024 2.32382 16 H 4 S Val( 1S) 1.03328 0.10859 17 H 4 S Ryd( 2S) 0.00015 0.83304 18 H 4 px Ryd( 2p) 0.00013 2.46914 19 H 4 py Ryd( 2p) 0.00002 2.40957 20 H 4 pz Ryd( 2p) 0.00026 3.01794 21 H 5 S Val( 1S) 1.03332 0.10849 22 H 5 S Ryd( 2S) 0.00015 0.83309 23 H 5 px Ryd( 2p) 0.00013 2.46878 24 H 5 py Ryd( 2p) 0.00022 2.90511 25 H 5 pz Ryd( 2p) 0.00007 2.52235 26 H 6 S Val( 1S) 1.03331 0.10849 27 H 6 S Ryd( 2S) 0.00015 0.83309 28 H 6 px Ryd( 2p) 0.00013 2.46880 29 H 6 py Ryd( 2p) 0.00019 2.82648 30 H 6 pz Ryd( 2p) 0.00010 2.60098 31 N 7 S Cor( 1S) 1.99958 -14.28344 32 N 7 S Val( 2S) 1.46373 -0.70790 33 N 7 S Ryd( 3S) 0.00018 1.47367 34 N 7 S Ryd( 4S) 0.00001 3.77496 35 N 7 px Val( 2p) 1.60664 -0.31856 36 N 7 px Ryd( 3p) 0.00081 0.78473 37 N 7 py Val( 2p) 1.45329 -0.30458 38 N 7 py Ryd( 3p) 0.00005 0.80715 39 N 7 pz Val( 2p) 1.45330 -0.30458 40 N 7 pz Ryd( 3p) 0.00005 0.80715 41 N 7 dxy Ryd( 3d) 0.00098 2.11892 42 N 7 dxz Ryd( 3d) 0.00098 2.11872 43 N 7 dyz Ryd( 3d) 0.00043 2.27367 44 N 7 dx2y2 Ryd( 3d) 0.00018 2.35730 45 N 7 dz2 Ryd( 3d) 0.00034 2.30174 46 B 8 S Cor( 1S) 1.99932 -6.51218 47 B 8 S Val( 2S) 0.76059 0.17436 48 B 8 S Ryd( 3S) 0.00048 1.01419 49 B 8 S Ryd( 4S) 0.00004 3.24935 50 B 8 px Val( 2p) 0.51070 0.15452 51 B 8 px Ryd( 3p) 0.00320 0.47116 52 B 8 py Val( 2p) 0.99676 0.15226 53 B 8 py Ryd( 3p) 0.00194 0.43749 54 B 8 pz Val( 2p) 0.99681 0.15231 55 B 8 pz Ryd( 3p) 0.00194 0.43750 56 B 8 dxy Ryd( 3d) 0.00014 1.93943 57 B 8 dxz Ryd( 3d) 0.00014 1.93981 58 B 8 dyz Ryd( 3d) 0.00080 2.04064 59 B 8 dx2y2 Ryd( 3d) 0.00139 2.03028 60 B 8 dz2 Ryd( 3d) 0.00100 2.03692 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.45249 0.00000 0.54469 0.00282 0.54751 H 2 0.45245 0.00000 0.54473 0.00282 0.54755 H 3 0.45245 0.00000 0.54473 0.00282 0.54755 H 4 -0.03385 0.00000 1.03328 0.00057 1.03385 H 5 -0.03388 0.00000 1.03332 0.00057 1.03388 H 6 -0.03388 0.00000 1.03331 0.00057 1.03388 N 7 -0.98053 1.99958 5.97695 0.00400 7.98053 B 8 -0.27524 1.99932 3.26486 0.01106 5.27524 ======================================================================= * Total * 0.00000 3.99890 13.97587 0.02523 18.00000 Natural Population -------------------------------------------------------- Core 3.99890 ( 99.9726% of 4) Valence 13.97587 ( 99.8276% of 14) Natural Minimal Basis 17.97477 ( 99.8599% of 18) Natural Rydberg Basis 0.02523 ( 0.1401% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 0.54) H 2 1S( 0.54) H 3 1S( 0.54) H 4 1S( 1.03) H 5 1S( 1.03) H 6 1S( 1.03) N 7 [core]2S( 1.46)2p( 4.51) B 8 [core]2S( 0.76)2p( 2.50)3p( 0.01) 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 17.91320 0.08680 2 7 0 0 0 0 0.02 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99890 ( 99.973% of 4) Valence Lewis 13.91430 ( 99.388% of 14) ================== ============================ Total Lewis 17.91320 ( 99.518% of 18) ----------------------------------------------------- Valence non-Lewis 0.07363 ( 0.409% of 18) Rydberg non-Lewis 0.01317 ( 0.073% of 18) ================== ============================ Total non-Lewis 0.08680 ( 0.482% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99390) BD ( 1) H 1 - N 7 ( 26.69%) 0.5166* H 1 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 0.0052 -0.0026 -0.0346 ( 73.31%) 0.8562* N 7 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4321 -0.0037 -0.0004 -0.3828 -0.0059 0.0603 0.0002 0.8140 0.0029 -0.0012 -0.0161 0.0020 0.0038 0.0132 2. (1.99390) BD ( 1) H 2 - N 7 ( 26.69%) 0.5167* H 2 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 0.0052 -0.0286 0.0195 ( 73.31%) 0.8562* N 7 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4321 -0.0037 -0.0004 -0.3829 -0.0059 0.6748 0.0024 -0.4592 -0.0017 -0.0134 0.0091 -0.0125 -0.0053 -0.0026 3. (1.99390) BD ( 1) H 3 - N 7 ( 26.69%) 0.5167* H 3 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0064 -0.0052 -0.0312 -0.0151 ( 73.31%) 0.8562* N 7 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 -0.4321 0.0037 0.0004 0.3830 0.0059 0.7351 0.0027 0.3547 0.0013 -0.0146 -0.0070 -0.0105 0.0070 0.0056 4. (1.97918) BD ( 1) H 4 - B 8 ( 52.09%) 0.7217* H 4 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 -0.0111 0.0011 0.0155 ( 47.91%) 0.6922* B 8 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) -0.0002 0.5185 0.0038 0.0003 0.2530 0.0216 -0.0604 0.0011 -0.8137 0.0151 -0.0004 -0.0050 0.0034 0.0002 0.0261 5. (1.97916) BD ( 1) H 5 - B 8 ( 52.09%) 0.7217* H 5 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 -0.0111 -0.0140 -0.0068 ( 47.91%) 0.6922* B 8 s( 26.87%)p 2.72( 73.06%)d 0.00( 0.07%) -0.0002 0.5184 0.0038 0.0003 0.2528 0.0216 0.7349 -0.0137 0.3547 -0.0066 0.0045 0.0022 0.0180 -0.0183 -0.0059 6. (1.97916) BD ( 1) H 6 - B 8 ( 52.09%) 0.7217* H 6 s( 99.96%)p 0.00( 0.04%) 0.9998 0.0003 -0.0111 0.0128 -0.0087 ( 47.91%) 0.6922* B 8 s( 26.87%)p 2.72( 73.06%)d 0.00( 0.07%) -0.0002 0.5184 0.0038 0.0003 0.2528 0.0216 -0.6746 0.0126 0.4593 -0.0086 -0.0042 0.0028 -0.0214 -0.0154 -0.0008 7. (1.99509) BD ( 1) N 7 - B 8 ( 79.17%) 0.8898* N 7 s( 43.97%)p 1.27( 56.03%)d 0.00( 0.00%) 0.0001 0.6630 0.0067 0.0008 0.7483 -0.0176 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0040 -0.0023 ( 20.83%) 0.4563* B 8 s( 19.46%)p 4.13( 80.27%)d 0.01( 0.27%) 0.0000 0.4400 -0.0308 -0.0011 -0.8943 -0.0551 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0451 -0.0261 8. (1.99959) CR ( 1) N 7 s(100.00%) 1.0000 0.0000 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. (1.99932) CR ( 1) B 8 s(100.00%)p 0.00( 0.00%) 1.0000 0.0003 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. (0.00184) RY*( 1) H 1 s( 94.46%)p 0.06( 5.54%) -0.0067 0.9719 0.2344 0.0016 0.0216 11. (0.00018) RY*( 2) H 1 s( 5.54%)p17.06( 94.46%) 0.0014 0.2353 -0.9700 -0.0044 -0.0616 12. (0.00013) RY*( 3) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.9973 -0.0739 13. (0.00001) RY*( 4) H 1 s( 0.13%)p99.99( 99.87%) 14. (0.00185) RY*( 1) H 2 s( 94.47%)p 0.06( 5.53%) -0.0067 0.9719 0.2342 0.0179 -0.0122 15. (0.00018) RY*( 2) H 2 s( 5.53%)p17.09( 94.47%) 0.0014 0.2351 -0.9700 -0.0508 0.0355 16. (0.00013) RY*( 3) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 -0.0007 -0.5626 -0.8267 17. (0.00001) RY*( 4) H 2 s( 0.13%)p99.99( 99.87%) 18. (0.00185) RY*( 1) H 3 s( 94.47%)p 0.06( 5.53%) -0.0067 0.9719 0.2342 -0.0195 -0.0094 19. (0.00018) RY*( 2) H 3 s( 5.53%)p17.10( 94.47%) 0.0014 0.2351 -0.9700 0.0557 0.0273 20. (0.00013) RY*( 3) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0004 -0.4346 0.9006 21. (0.00001) RY*( 4) H 3 s( 0.13%)p99.99( 99.87%) 22. (0.00015) RY*( 1) H 4 s( 99.09%)p 0.01( 0.91%) -0.0001 0.9954 -0.0692 -0.0049 -0.0656 23. (0.00002) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.49%)p99.99( 99.51%) 25. (0.00001) RY*( 4) H 4 s( 0.46%)p99.99( 99.54%) 26. (0.00015) RY*( 1) H 5 s( 99.09%)p 0.01( 0.91%) -0.0001 0.9954 -0.0692 0.0594 0.0286 27. (0.00001) RY*( 2) H 5 s( 0.49%)p99.99( 99.51%) 28. (0.00001) RY*( 3) H 5 s( 0.37%)p99.99( 99.63%) 29. (0.00002) RY*( 4) H 5 s( 0.09%)p99.99( 99.91%) 30. (0.00015) RY*( 1) H 6 s( 99.09%)p 0.01( 0.91%) -0.0001 0.9954 -0.0692 -0.0545 0.0371 31. (0.00001) RY*( 2) H 6 s( 0.49%)p99.99( 99.51%) 32. (0.00001) RY*( 3) H 6 s( 0.31%)p99.99( 99.69%) 33. (0.00002) RY*( 4) H 6 s( 0.14%)p99.99( 99.86%) 34. (0.00055) RY*( 1) N 7 s( 0.00%)p 1.00( 4.78%)d19.90( 95.22%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0226 0.2175 -0.0001 -0.0012 0.9272 -0.0050 0.2970 -0.0327 -0.0566 35. (0.00055) RY*( 2) N 7 s( 0.00%)p 1.00( 4.82%)d19.74( 95.18%) 0.0000 0.0000 0.0007 -0.0002 0.0000 -0.0002 -0.0001 -0.0013 -0.0226 -0.2184 -0.0050 -0.9270 0.0654 0.1484 0.2572 36. (0.00022) RY*( 3) N 7 s( 10.37%)p 8.57( 88.84%)d 0.08( 0.79%) 0.0000 0.0182 0.3094 -0.0876 0.0039 0.9425 0.0000 0.0001 0.0000 0.0006 0.0001 0.0000 0.0000 -0.0771 0.0445 37. (0.00004) RY*( 4) N 7 s( 80.88%)p 0.14( 10.98%)d 0.10( 8.13%) 38. (0.00000) RY*( 5) N 7 s( 0.00%)p 1.00( 94.75%)d 0.06( 5.25%) 39. (0.00000) RY*( 6) N 7 s( 99.86%)p 0.00( 0.14%)d 0.00( 0.00%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 94.79%)d 0.05( 5.21%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 1.00( 0.49%)d99.99( 99.51%) 42. (0.00000) RY*( 9) N 7 s( 6.70%)p 0.02( 0.14%)d13.90( 93.16%) 43. (0.00000) RY*(10) N 7 s( 2.21%)p 0.17( 0.38%)d44.09( 97.41%) 44. (0.00180) RY*( 1) B 8 s( 0.00%)p 1.00( 92.70%)d 0.08( 7.30%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0227 0.9625 0.0000 -0.0007 -0.2438 0.0002 -0.1138 0.0128 0.0222 45. (0.00180) RY*( 2) B 8 s( 0.00%)p 1.00( 92.69%)d 0.08( 7.31%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0003 0.0000 0.0007 0.0227 0.9625 -0.0002 -0.2438 0.0256 0.0570 0.0986 46. (0.00113) RY*( 3) B 8 s( 7.82%)p10.97( 85.77%)d 0.82( 6.42%) 0.0000 -0.0062 0.2239 -0.1673 -0.0822 0.9225 0.0000 0.0000 0.0000 0.0002 0.0000 -0.0001 0.0000 -0.2193 0.1267 47. (0.00003) RY*( 4) B 8 s( 95.33%)p 0.01( 0.92%)d 0.04( 3.76%) 48. (0.00000) RY*( 5) B 8 s( 93.75%)p 0.07( 6.25%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 6.03%)d15.58( 93.97%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.03%)d15.58( 93.97%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 1.36%)d72.63( 98.64%) 52. (0.00000) RY*( 9) B 8 s( 2.32%)p 2.61( 6.05%)d39.50( 91.63%) 53. (0.00000) RY*(10) B 8 s( 0.70%)p 3.95( 2.78%)d99.99( 96.51%) 54. (0.01791) BD*( 1) H 1 - N 7 ( 73.31%) 0.8562* H 1 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 0.0052 -0.0026 -0.0346 ( 26.69%) -0.5166* N 7 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4321 -0.0037 -0.0004 -0.3828 -0.0059 0.0603 0.0002 0.8140 0.0029 -0.0012 -0.0161 0.0020 0.0038 0.0132 55. (0.01794) BD*( 1) H 2 - N 7 ( 73.31%) 0.8562* H 2 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0064 0.0052 -0.0286 0.0195 ( 26.69%) -0.5167* N 7 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 0.4321 -0.0037 -0.0004 -0.3829 -0.0059 0.6748 0.0024 -0.4592 -0.0017 -0.0134 0.0091 -0.0125 -0.0053 -0.0026 56. (0.01794) BD*( 1) H 3 - N 7 ( 73.31%) 0.8562* H 3 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0064 -0.0052 -0.0312 -0.0151 ( 26.69%) -0.5167* N 7 s( 18.67%)p 4.35( 81.29%)d 0.00( 0.05%) 0.0000 -0.4321 0.0037 0.0004 0.3830 0.0059 0.7351 0.0027 0.3547 0.0013 -0.0146 -0.0070 -0.0105 0.0070 0.0056 57. (0.00565) BD*( 1) H 4 - B 8 ( 47.91%) 0.6922* H 4 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 0.0111 -0.0011 -0.0155 ( 52.09%) -0.7217* B 8 s( 26.88%)p 2.72( 73.05%)d 0.00( 0.07%) 0.0002 -0.5185 -0.0038 -0.0003 -0.2530 -0.0216 0.0604 -0.0011 0.8137 -0.0151 0.0004 0.0050 -0.0034 -0.0002 -0.0261 58. (0.00565) BD*( 1) H 5 - B 8 ( 47.91%) 0.6922* H 5 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 0.0111 0.0140 0.0068 ( 52.09%) -0.7217* B 8 s( 26.87%)p 2.72( 73.06%)d 0.00( 0.07%) 0.0002 -0.5184 -0.0038 -0.0003 -0.2528 -0.0216 -0.7349 0.0137 -0.3547 0.0066 -0.0045 -0.0022 -0.0180 0.0183 0.0059 59. (0.00565) BD*( 1) H 6 - B 8 ( 47.91%) 0.6922* H 6 s( 99.96%)p 0.00( 0.04%) -0.9998 -0.0003 0.0111 -0.0128 0.0087 ( 52.09%) -0.7217* B 8 s( 26.87%)p 2.72( 73.06%)d 0.00( 0.07%) 0.0002 -0.5184 -0.0038 -0.0003 -0.2528 -0.0216 0.6746 -0.0126 -0.4593 0.0086 0.0042 -0.0028 0.0214 0.0154 0.0008 60. (0.00289) BD*( 1) N 7 - B 8 ( 20.83%) 0.4563* N 7 s( 43.97%)p 1.27( 56.03%)d 0.00( 0.00%) -0.0001 -0.6630 -0.0067 -0.0008 -0.7483 0.0176 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0040 0.0023 ( 79.17%) -0.8898* B 8 s( 19.46%)p 4.13( 80.27%)d 0.01( 0.27%) 0.0000 -0.4400 0.0308 0.0011 0.8943 0.0551 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0451 0.0261 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) H 1 - N 7 158.9 348.9 -- -- -- 25.7 171.1 4.7 2. BD ( 1) H 2 - N 7 58.3 294.6 -- -- -- 120.5 119.9 4.7 3. BD ( 1) H 3 - N 7 66.0 67.2 -- -- -- 113.1 242.2 4.7 4. BD ( 1) H 4 - B 8 21.1 168.9 -- -- -- 160.6 347.8 1.8 5. BD ( 1) H 5 - B 8 114.0 247.2 -- -- -- 65.7 69.2 1.8 6. BD ( 1) H 6 - B 8 121.8 114.6 -- -- -- 57.8 292.5 1.8 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) H 1 - N 7 / 45. RY*( 2) B 8 0.95 1.17 0.030 1. BD ( 1) H 1 - N 7 / 57. BD*( 1) H 4 - B 8 1.22 1.25 0.035 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.91 1.04 0.027 2. BD ( 1) H 2 - N 7 / 44. RY*( 1) B 8 0.65 1.17 0.025 2. BD ( 1) H 2 - N 7 / 59. BD*( 1) H 6 - B 8 1.22 1.25 0.035 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.91 1.04 0.027 3. BD ( 1) H 3 - N 7 / 44. RY*( 1) B 8 0.77 1.17 0.027 3. BD ( 1) H 3 - N 7 / 58. BD*( 1) H 5 - B 8 1.22 1.25 0.035 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.91 1.04 0.027 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 3.99 0.60 0.044 4. BD ( 1) H 4 - B 8 / 58. BD*( 1) H 5 - B 8 0.98 0.96 0.027 4. BD ( 1) H 4 - B 8 / 59. BD*( 1) H 6 - B 8 0.98 0.96 0.027 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 3.99 0.60 0.044 5. BD ( 1) H 5 - B 8 / 57. BD*( 1) H 4 - B 8 0.98 0.96 0.027 5. BD ( 1) H 5 - B 8 / 59. BD*( 1) H 6 - B 8 0.98 0.96 0.027 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 3.99 0.60 0.044 6. BD ( 1) H 6 - B 8 / 57. BD*( 1) H 4 - B 8 0.98 0.96 0.027 6. BD ( 1) H 6 - B 8 / 58. BD*( 1) H 5 - B 8 0.98 0.96 0.027 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.51 1.42 0.024 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.51 1.42 0.024 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.51 1.42 0.024 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.00 0.96 0.028 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.00 0.96 0.028 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.00 0.96 0.028 8. CR ( 1) N 7 / 46. RY*( 3) B 8 1.66 14.99 0.141 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 1.48 14.70 0.132 9. CR ( 1) B 8 / 54. BD*( 1) H 1 - N 7 0.58 6.77 0.056 9. CR ( 1) B 8 / 55. BD*( 1) H 2 - N 7 0.58 6.77 0.056 9. CR ( 1) B 8 / 56. BD*( 1) H 3 - N 7 0.58 6.77 0.056 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 0.60 6.93 0.058 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99390 -0.62646 57(v),45(v),60(g) 2. BD ( 1) H 2 - N 7 1.99390 -0.62646 59(v),60(g),44(v) 3. BD ( 1) H 3 - N 7 1.99390 -0.62647 58(v),60(g),44(v) 4. BD ( 1) H 4 - B 8 1.97918 -0.33932 54(v),58(g),59(g) 5. BD ( 1) H 5 - B 8 1.97916 -0.33927 56(v),57(g),59(g) 6. BD ( 1) H 6 - B 8 1.97916 -0.33927 55(v),57(g),58(g) 7. BD ( 1) N 7 - B 8 1.99509 -0.70308 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99959 -14.28343 46(v),60(g) 9. CR ( 1) B 8 1.99932 -6.51246 60(g),55(v),56(v),54(v) 10. RY*( 1) H 1 0.00184 0.71275 11. RY*( 2) H 1 0.00018 2.18203 12. RY*( 3) H 1 0.00013 2.22599 13. RY*( 4) H 1 0.00001 2.76112 14. RY*( 1) H 2 0.00185 0.71256 15. RY*( 2) H 2 0.00018 2.18217 16. RY*( 3) H 2 0.00013 2.22598 17. RY*( 4) H 2 0.00001 2.76110 18. RY*( 1) H 3 0.00185 0.71252 19. RY*( 2) H 3 0.00018 2.18219 20. RY*( 3) H 3 0.00013 2.22598 21. RY*( 4) H 3 0.00001 2.76111 22. RY*( 1) H 4 0.00015 0.83777 23. RY*( 2) H 4 0.00002 2.40621 24. RY*( 3) H 4 0.00001 2.45401 25. RY*( 4) H 4 0.00001 3.02842 26. RY*( 1) H 5 0.00015 0.83780 27. RY*( 2) H 5 0.00001 2.45367 28. RY*( 3) H 5 0.00001 2.91128 29. RY*( 4) H 5 0.00002 2.52329 30. RY*( 1) H 6 0.00015 0.83780 31. RY*( 2) H 6 0.00001 2.45369 32. RY*( 3) H 6 0.00001 2.83192 33. RY*( 4) H 6 0.00002 2.60264 34. RY*( 1) N 7 0.00055 2.22337 35. RY*( 2) N 7 0.00055 2.22265 36. RY*( 3) N 7 0.00022 0.81935 37. RY*( 4) N 7 0.00004 1.48947 38. RY*( 5) N 7 0.00000 0.87455 39. RY*( 6) N 7 0.00000 3.77118 40. RY*( 7) N 7 0.00000 0.87399 41. RY*( 8) N 7 0.00000 2.09821 42. RY*( 9) N 7 0.00000 2.28006 43. RY*( 10) N 7 0.00000 2.15826 44. RY*( 1) B 8 0.00180 0.54294 45. RY*( 2) B 8 0.00180 0.54299 46. RY*( 3) B 8 0.00113 0.71155 47. RY*( 4) B 8 0.00003 0.87950 48. RY*( 5) B 8 0.00000 3.27025 49. RY*( 6) B 8 0.00000 1.86643 50. RY*( 7) B 8 0.00000 1.86680 51. RY*( 8) B 8 0.00000 2.00332 52. RY*( 9) B 8 0.00000 1.89747 53. RY*( 10) B 8 0.00000 1.97094 54. BD*( 1) H 1 - N 7 0.01791 0.25983 55. BD*( 1) H 2 - N 7 0.01794 0.25983 56. BD*( 1) H 3 - N 7 0.01794 0.25984 57. BD*( 1) H 4 - B 8 0.00565 0.62068 58. BD*( 1) H 5 - B 8 0.00565 0.62046 59. BD*( 1) H 6 - B 8 0.00565 0.62046 60. BD*( 1) N 7 - B 8 0.00289 0.41671 ------------------------------- Total Lewis 17.91320 ( 99.5178%) Valence non-Lewis 0.07363 ( 0.4090%) Rydberg non-Lewis 0.01317 ( 0.0732%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 1 0.015259930 -0.058053576 0.000000995 2 1 0.015273188 0.029016384 0.050273654 3 1 0.015277820 0.029019709 -0.050268042 4 1 0.011233771 -0.052362160 0.000001425 5 1 0.011209393 0.026143028 -0.045274622 6 1 0.011209823 0.026148620 0.045273264 7 7 -0.096499609 -0.000001844 -0.000008364 8 5 0.017035683 0.000089840 0.000001691 ------------------------------------------------------------------- Cartesian Forces: Max 0.096499609 RMS 0.034759019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059698366 RMS 0.028229876 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00895 0.05926 0.05926 0.05928 0.05929 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.31852 0.31852 0.31855 0.31856 Eigenvalues --- 0.31856 0.31866 0.32351 RFO step: Lambda=-6.00978503D-02 EMin= 8.94965559D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.740 Iteration 1 RMS(Cart)= 0.06059276 RMS(Int)= 0.00109910 Iteration 2 RMS(Cart)= 0.00154991 RMS(Int)= 0.00020264 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00020263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020263 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.05970 0.00000 -0.11672 -0.11672 1.99436 R2 2.11110 -0.05970 0.00000 -0.11672 -0.11672 1.99438 R3 2.11109 -0.05969 0.00000 -0.11672 -0.11672 1.99437 R4 2.11090 0.05295 0.00000 0.10350 0.10350 2.21439 R5 2.11115 0.05287 0.00000 0.10338 0.10338 2.21453 R6 2.11115 0.05287 0.00000 0.10338 0.10338 2.21453 R7 2.83506 0.05069 0.00000 0.09783 0.09783 2.93289 A1 1.88829 -0.00660 0.00000 -0.02219 -0.02239 1.86590 A2 1.88831 -0.00660 0.00000 -0.02219 -0.02240 1.86591 A3 1.93230 0.00632 0.00000 0.02125 0.02103 1.95334 A4 1.88832 -0.00660 0.00000 -0.02220 -0.02240 1.86592 A5 1.93251 0.00631 0.00000 0.02124 0.02102 1.95353 A6 1.93257 0.00631 0.00000 0.02122 0.02100 1.95357 A7 1.88840 0.00846 0.00000 0.02843 0.02805 1.91644 A8 1.88837 0.00846 0.00000 0.02844 0.02806 1.91643 A9 1.93271 -0.00812 0.00000 -0.02733 -0.02771 1.90500 A10 1.88842 0.00843 0.00000 0.02838 0.02800 1.91643 A11 1.93220 -0.00807 0.00000 -0.02713 -0.02751 1.90469 A12 1.93222 -0.00807 0.00000 -0.02713 -0.02751 1.90471 D1 3.14154 0.00000 0.00000 0.00000 0.00000 3.14153 D2 -1.04715 -0.00001 0.00000 -0.00003 -0.00003 -1.04719 D3 1.04706 0.00000 0.00000 0.00002 0.00002 1.04708 D4 -1.04735 0.00000 0.00000 0.00001 0.00001 -1.04734 D5 1.04715 0.00000 0.00000 -0.00002 -0.00002 1.04713 D6 3.14136 0.00001 0.00000 0.00004 0.00004 3.14140 D7 1.04717 0.00000 0.00000 0.00000 0.00000 1.04717 D8 -3.14152 -0.00001 0.00000 -0.00003 -0.00003 -3.14155 D9 -1.04731 0.00000 0.00000 0.00003 0.00003 -1.04728 Item Value Threshold Converged? Maximum Force 0.059698 0.000450 NO RMS Force 0.028230 0.000300 NO Maximum Displacement 0.124440 0.001800 NO RMS Displacement 0.060112 0.001200 NO Predicted change in Energy=-3.072725D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.211839 1.273198 -0.000001 2 1 0 -2.211986 -0.195327 -0.847905 3 1 0 -2.212030 -0.195367 0.847849 4 1 0 0.118554 -0.812797 0.000061 5 1 0 0.118197 0.847772 -0.958818 6 1 0 0.118207 0.847861 0.958763 7 7 0 -1.817865 0.294122 -0.000004 8 5 0 -0.265846 0.294167 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.695732 0.000000 3 H 1.695739 1.695753 0.000000 4 H 3.127635 2.555725 2.555697 0.000000 5 H 2.555266 2.555408 3.127641 1.917534 0.000000 6 H 2.555240 3.127633 2.555509 1.917522 1.917581 7 N 1.055370 1.055380 1.055377 2.230467 2.230288 8 B 2.178392 2.178534 2.178560 1.171807 1.171879 6 7 8 6 H 0.000000 7 N 2.230299 0.000000 8 B 1.171879 1.552019 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.082073 0.112590 0.972571 2 1 0 -1.082275 0.785978 -0.583724 3 1 0 -1.082310 -0.898529 -0.388741 4 1 0 1.248248 -0.127371 -1.099655 5 1 0 1.247943 1.016121 0.439618 6 1 0 1.247963 -0.888726 0.660240 7 7 0 -0.688132 -0.000006 -0.000022 8 5 0 0.863886 -0.000004 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5285784 19.1468688 19.1467378 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.3771061620 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 on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.04D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jc5516\3rdyearlab\JDC_BH3-NH3_-freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999787 0.020629 -0.000006 0.000000 Ang= 2.36 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2156710205 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 1 0.008837957 -0.024585346 0.000000431 2 1 0.008846519 0.012289492 0.021294018 3 1 0.008848220 0.012290756 -0.021290801 4 1 0.000949761 -0.020453038 0.000000059 5 1 0.000947941 0.010209174 -0.017683728 6 1 0.000947379 0.010211279 0.017682801 7 7 -0.054464179 -0.000003807 -0.000004840 8 5 0.025086401 0.000041490 0.000002061 ------------------------------------------------------------------- Cartesian Forces: Max 0.054464179 RMS 0.016954009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027931482 RMS 0.012298514 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.20D-02 DEPred=-3.07D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9998D-01 Trust test= 1.04D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05714 0.05715 0.06207 0.06209 Eigenvalues --- 0.15283 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16274 0.28455 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.31993 0.34155 RFO step: Lambda=-1.86671274D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of 0.70800. Iteration 1 RMS(Cart)= 0.04357008 RMS(Int)= 0.00174851 Iteration 2 RMS(Cart)= 0.00177381 RMS(Int)= 0.00085086 Iteration 3 RMS(Cart)= 0.00000505 RMS(Int)= 0.00085085 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085085 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.99436 -0.02611 -0.08264 -0.00711 -0.08975 1.90461 R2 1.99438 -0.02611 -0.08264 -0.00713 -0.08977 1.90461 R3 1.99437 -0.02611 -0.08263 -0.00713 -0.08976 1.90461 R4 2.21439 0.01963 0.07328 -0.01246 0.06081 2.27521 R5 2.21453 0.01960 0.07319 -0.01245 0.06074 2.27527 R6 2.21453 0.01960 0.07319 -0.01246 0.06073 2.27526 R7 2.93289 0.02793 0.06926 0.03626 0.10552 3.03841 A1 1.86590 -0.00097 -0.01585 0.02012 0.00412 1.87002 A2 1.86591 -0.00097 -0.01586 0.02012 0.00411 1.87003 A3 1.95334 0.00090 0.01489 -0.01847 -0.00374 1.94960 A4 1.86592 -0.00097 -0.01586 0.02011 0.00410 1.87002 A5 1.95353 0.00089 0.01488 -0.01854 -0.00382 1.94971 A6 1.95357 0.00089 0.01487 -0.01855 -0.00384 1.94973 A7 1.91644 0.00643 0.01986 0.03065 0.04854 1.96499 A8 1.91643 0.00643 0.01986 0.03066 0.04856 1.96498 A9 1.90500 -0.00652 -0.01962 -0.03109 -0.05241 1.85258 A10 1.91643 0.00642 0.01983 0.03067 0.04855 1.96497 A11 1.90469 -0.00649 -0.01948 -0.03102 -0.05219 1.85250 A12 1.90471 -0.00650 -0.01948 -0.03102 -0.05220 1.85251 D1 3.14153 0.00000 0.00000 0.00001 0.00001 3.14154 D2 -1.04719 0.00000 -0.00002 -0.00002 -0.00004 -1.04723 D3 1.04708 0.00000 0.00002 0.00003 0.00004 1.04713 D4 -1.04734 0.00000 0.00001 0.00004 0.00004 -1.04729 D5 1.04713 0.00000 -0.00001 0.00000 -0.00001 1.04712 D6 3.14140 0.00000 0.00003 0.00006 0.00008 3.14148 D7 1.04717 0.00000 0.00000 -0.00001 -0.00001 1.04716 D8 -3.14155 0.00000 -0.00002 -0.00004 -0.00006 3.14158 D9 -1.04728 0.00000 0.00002 0.00001 0.00003 -1.04725 Item Value Threshold Converged? Maximum Force 0.027931 0.000450 NO RMS Force 0.012299 0.000300 NO Maximum Displacement 0.093470 0.001800 NO RMS Displacement 0.043704 0.001200 NO Predicted change in Energy=-8.223293D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.208003 1.230545 -0.000006 2 1 0 -2.208029 -0.174036 -0.810966 3 1 0 -2.208058 -0.174064 0.810920 4 1 0 0.107483 -0.862259 0.000055 5 1 0 0.107306 0.872497 -1.001623 6 1 0 0.107304 0.872586 1.001573 7 7 0 -1.835234 0.294136 -0.000009 8 5 0 -0.227376 0.294225 0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.621882 0.000000 3 H 1.621890 1.621886 0.000000 4 H 3.121106 2.548137 2.548106 0.000000 5 H 2.547959 2.548011 3.121140 2.003182 0.000000 6 H 2.547929 3.121135 2.548083 2.003179 2.003196 7 N 1.007878 1.007876 1.007877 2.260840 2.260795 8 B 2.190794 2.190873 2.190887 1.203987 1.204019 6 7 8 6 H 0.000000 7 N 2.260802 0.000000 8 B 1.204018 1.607858 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.080977 0.212020 0.912102 2 1 0 -1.081089 0.683889 -0.639620 3 1 0 -1.081106 -0.895881 -0.272415 4 1 0 1.234390 -0.261913 -1.126468 5 1 0 1.234305 1.106539 0.336431 6 1 0 1.234317 -0.844611 0.790088 7 7 0 -0.708261 -0.000004 -0.000008 8 5 0 0.899597 -0.000003 -0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 75.4832294 18.4343468 18.4343154 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 41.2022562689 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 on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 7.88D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jc5516\3rdyearlab\JDC_BH3-NH3_-freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998400 0.056541 -0.000008 0.000001 Ang= 6.48 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2234685699 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0090 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 1 -0.002679860 0.009979982 0.000000460 2 1 -0.002676966 -0.004992245 -0.008646035 3 1 -0.002676920 -0.004990880 0.008645653 4 1 -0.000301827 -0.003466893 0.000000059 5 1 -0.000302497 0.001726907 -0.002992127 6 1 -0.000302969 0.001727496 0.002992213 7 7 -0.005360841 0.000003289 -0.000000399 8 5 0.014301882 0.000012344 0.000000175 ------------------------------------------------------------------- Cartesian Forces: Max 0.014301882 RMS 0.004957718 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013394588 RMS 0.004424595 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -7.80D-03 DEPred=-8.22D-03 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 2.48D-01 DXNew= 8.4853D-01 7.4544D-01 Trust test= 9.48D-01 RLast= 2.48D-01 DXMaxT set to 7.45D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05752 0.05753 0.06735 0.06735 Eigenvalues --- 0.13996 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16295 0.25169 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.32663 0.45664 RFO step: Lambda=-1.64596254D-03 EMin= 8.94965559D-03 Quartic linear search produced a step of -0.01621. Iteration 1 RMS(Cart)= 0.01457992 RMS(Int)= 0.00014334 Iteration 2 RMS(Cart)= 0.00018090 RMS(Int)= 0.00005200 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.90461 0.01026 0.00145 0.01902 0.02048 1.92509 R2 1.90461 0.01027 0.00145 0.01903 0.02048 1.92509 R3 1.90461 0.01026 0.00145 0.01903 0.02048 1.92509 R4 2.27521 0.00325 -0.00099 0.01929 0.01831 2.29351 R5 2.27527 0.00323 -0.00098 0.01925 0.01826 2.29353 R6 2.27526 0.00323 -0.00098 0.01925 0.01826 2.29353 R7 3.03841 0.01339 -0.00171 0.05241 0.05070 3.08911 A1 1.87002 0.00114 -0.00007 0.00594 0.00586 1.87587 A2 1.87003 0.00114 -0.00007 0.00593 0.00585 1.87587 A3 1.94960 -0.00106 0.00006 -0.00546 -0.00541 1.94418 A4 1.87002 0.00115 -0.00007 0.00593 0.00585 1.87588 A5 1.94971 -0.00106 0.00006 -0.00551 -0.00547 1.94425 A6 1.94973 -0.00106 0.00006 -0.00552 -0.00547 1.94426 A7 1.96499 0.00141 -0.00079 0.01327 0.01237 1.97735 A8 1.96498 0.00141 -0.00079 0.01328 0.01237 1.97735 A9 1.85258 -0.00163 0.00085 -0.01534 -0.01459 1.83799 A10 1.96497 0.00141 -0.00079 0.01328 0.01237 1.97734 A11 1.85250 -0.00162 0.00085 -0.01527 -0.01453 1.83797 A12 1.85251 -0.00162 0.00085 -0.01528 -0.01453 1.83797 D1 3.14154 0.00000 0.00000 0.00001 0.00001 3.14155 D2 -1.04723 0.00000 0.00000 -0.00001 -0.00001 -1.04724 D3 1.04713 0.00000 0.00000 0.00002 0.00002 1.04714 D4 -1.04729 0.00000 0.00000 0.00003 0.00003 -1.04726 D5 1.04712 0.00000 0.00000 0.00002 0.00002 1.04714 D6 3.14148 0.00000 0.00000 0.00004 0.00004 3.14152 D7 1.04716 0.00000 0.00000 0.00000 0.00000 1.04716 D8 3.14158 0.00000 0.00000 -0.00001 -0.00001 3.14157 D9 -1.04725 0.00000 0.00000 0.00001 0.00001 -1.04724 Item Value Threshold Converged? Maximum Force 0.013395 0.000450 NO RMS Force 0.004425 0.000300 NO Maximum Displacement 0.034674 0.001800 NO RMS Displacement 0.014520 0.001200 NO Predicted change in Energy=-8.280461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.215368 1.242646 -0.000009 2 1 0 -2.215339 -0.180104 -0.821451 3 1 0 -2.215362 -0.180117 0.821410 4 1 0 0.111480 -0.876346 0.000050 5 1 0 0.111367 0.879539 -1.013806 6 1 0 0.111357 0.879622 1.013761 7 7 0 -1.843716 0.294147 -0.000011 8 5 0 -0.209028 0.294243 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.642859 0.000000 3 H 1.642859 1.642861 0.000000 4 H 3.147118 2.563924 2.563896 0.000000 5 H 2.563850 2.563865 3.147151 2.027570 0.000000 6 H 2.563818 3.147147 2.563916 2.027569 2.027568 7 N 1.018714 1.018715 1.018715 2.278781 2.278774 8 B 2.219205 2.219250 2.219258 1.213674 1.213684 6 7 8 6 H 0.000000 7 N 2.278777 0.000000 8 B 1.213683 1.634688 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.089587 0.256815 0.913091 2 1 0 -1.089651 0.662352 -0.678928 3 1 0 -1.089662 -0.919148 -0.234122 4 1 0 1.237132 -0.317000 -1.126877 5 1 0 1.237118 1.134407 0.288912 6 1 0 1.237122 -0.817403 0.837973 7 7 0 -0.717993 -0.000001 -0.000003 8 5 0 0.916695 -0.000002 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 73.6348505 17.9776791 17.9776784 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.7243209077 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 on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.24D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jc5516\3rdyearlab\JDC_BH3-NH3_-freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999738 0.022887 -0.000001 0.000000 Ang= 2.62 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2244526560 A.U. after 9 cycles NFock= 9 Conv=0.76D-08 -V/T= 2.0102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 1 0.000241693 0.000468097 0.000000059 2 1 0.000244739 -0.000234234 -0.000404832 3 1 0.000244865 -0.000234236 0.000405655 4 1 -0.000719519 0.001128984 -0.000000336 5 1 -0.000720892 -0.000566391 0.000980420 6 1 -0.000720893 -0.000566651 -0.000980092 7 7 -0.007326785 0.000002038 -0.000001085 8 5 0.008756793 0.000002393 0.000000211 ------------------------------------------------------------------- Cartesian Forces: Max 0.008756793 RMS 0.002385670 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006595488 RMS 0.001350551 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.84D-04 DEPred=-8.28D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-02 DXNew= 1.2537D+00 2.3464D-01 Trust test= 1.19D+00 RLast= 7.82D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05808 0.05808 0.06878 0.06878 Eigenvalues --- 0.11264 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16280 0.21351 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.37453 0.45689 RFO step: Lambda=-2.01255026D-04 EMin= 8.94965546D-03 Quartic linear search produced a step of 0.27214. Iteration 1 RMS(Cart)= 0.00673242 RMS(Int)= 0.00005745 Iteration 2 RMS(Cart)= 0.00004323 RMS(Int)= 0.00004366 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92509 0.00035 0.00557 -0.00537 0.00020 1.92529 R2 1.92509 0.00035 0.00557 -0.00538 0.00020 1.92529 R3 1.92509 0.00035 0.00557 -0.00538 0.00020 1.92529 R4 2.29351 -0.00128 0.00498 -0.00390 0.00108 2.29459 R5 2.29353 -0.00128 0.00497 -0.00391 0.00106 2.29459 R6 2.29353 -0.00128 0.00497 -0.00391 0.00106 2.29459 R7 3.08911 0.00660 0.01380 0.02574 0.03954 3.12865 A1 1.87587 0.00038 0.00159 0.00235 0.00393 1.87980 A2 1.87587 0.00038 0.00159 0.00234 0.00392 1.87980 A3 1.94418 -0.00035 -0.00147 -0.00216 -0.00365 1.94053 A4 1.87588 0.00038 0.00159 0.00234 0.00392 1.87980 A5 1.94425 -0.00036 -0.00149 -0.00220 -0.00370 1.94054 A6 1.94426 -0.00036 -0.00149 -0.00221 -0.00371 1.94055 A7 1.97735 0.00045 0.00337 0.00406 0.00732 1.98467 A8 1.97735 0.00045 0.00337 0.00406 0.00732 1.98468 A9 1.83799 -0.00054 -0.00397 -0.00488 -0.00894 1.82905 A10 1.97734 0.00045 0.00337 0.00407 0.00733 1.98467 A11 1.83797 -0.00054 -0.00395 -0.00489 -0.00892 1.82905 A12 1.83797 -0.00054 -0.00396 -0.00489 -0.00893 1.82905 D1 3.14155 0.00000 0.00000 0.00001 0.00002 3.14156 D2 -1.04724 0.00000 0.00000 0.00001 0.00001 -1.04723 D3 1.04714 0.00000 0.00000 0.00002 0.00002 1.04716 D4 -1.04726 0.00000 0.00001 0.00003 0.00004 -1.04723 D5 1.04714 0.00000 0.00000 0.00003 0.00003 1.04717 D6 3.14152 0.00000 0.00001 0.00003 0.00004 3.14156 D7 1.04716 0.00000 0.00000 0.00001 0.00001 1.04717 D8 3.14157 0.00000 0.00000 0.00000 0.00000 3.14157 D9 -1.04724 0.00000 0.00000 0.00001 0.00001 -1.04723 Item Value Threshold Converged? Maximum Force 0.006595 0.000450 NO RMS Force 0.001351 0.000300 NO Maximum Displacement 0.024630 0.001800 NO RMS Displacement 0.006713 0.001200 NO Predicted change in Energy=-1.405802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.219829 1.244110 -0.000019 2 1 0 -2.219753 -0.180847 -0.822710 3 1 0 -2.219769 -0.180839 0.822681 4 1 0 0.114180 -0.879713 0.000040 5 1 0 0.114089 0.881221 -1.016709 6 1 0 0.114074 0.881290 1.016674 7 7 0 -1.851605 0.294159 -0.000013 8 5 0 -0.195994 0.294249 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.645394 0.000000 3 H 1.645392 1.645391 0.000000 4 H 3.155666 2.571493 2.571475 0.000000 5 H 2.571482 2.571467 3.155665 2.033389 0.000000 6 H 2.571460 3.155664 2.571493 2.033391 2.033383 7 N 1.018821 1.018819 1.018820 2.289605 2.289599 8 B 2.235653 2.235659 2.235661 1.214247 1.214242 6 7 8 6 H 0.000000 7 N 2.289600 0.000000 8 B 1.214242 1.655611 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.094321 0.936897 -0.157058 2 1 0 -1.094329 -0.604462 -0.732845 3 1 0 -1.094332 -0.332429 0.889902 4 1 0 1.239573 -1.157818 0.194127 5 1 0 1.239569 0.410789 -1.099759 6 1 0 1.239570 0.747028 0.905631 7 7 0 -0.726149 -0.000001 0.000000 8 5 0 0.929463 0.000000 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.2909342 17.6701703 17.6701555 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5188952622 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 on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.39D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jc5516\3rdyearlab\JDC_BH3-NH3_-freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.744272 0.667877 0.000001 -0.000002 Ang= 83.81 deg. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 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. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2246393572 A.U. after 9 cycles NFock= 9 Conv=0.26D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 1 0.000201600 0.000004237 -0.000000314 2 1 0.000201286 -0.000002443 -0.000004498 3 1 0.000201729 -0.000002429 0.000003955 4 1 -0.000478144 0.001714682 0.000000115 5 1 -0.000477270 -0.000856467 0.001483411 6 1 -0.000477319 -0.000856634 -0.001483101 7 7 -0.002834632 0.000000898 0.000000967 8 5 0.003662751 -0.000001845 -0.000000535 ------------------------------------------------------------------- Cartesian Forces: Max 0.003662751 RMS 0.001137699 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002230017 RMS 0.000723847 Search for a local minimum. Step number 5 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.87D-04 DEPred=-1.41D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 4.53D-02 DXNew= 1.2537D+00 1.3597D-01 Trust test= 1.33D+00 RLast= 4.53D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00895 0.05845 0.05845 0.06965 0.06965 Eigenvalues --- 0.09124 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16235 0.19505 0.31852 0.31855 0.31856 Eigenvalues --- 0.31861 0.35046 0.47053 RFO step: Lambda=-3.46791298D-05 EMin= 8.94965504D-03 Quartic linear search produced a step of 0.47932. Iteration 1 RMS(Cart)= 0.00361039 RMS(Int)= 0.00001720 Iteration 2 RMS(Cart)= 0.00000499 RMS(Int)= 0.00001648 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001648 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92529 -0.00007 0.00010 -0.00005 0.00004 1.92534 R2 1.92529 -0.00007 0.00009 -0.00005 0.00005 1.92534 R3 1.92529 -0.00007 0.00010 -0.00005 0.00005 1.92534 R4 2.29459 -0.00178 0.00052 -0.00546 -0.00494 2.28966 R5 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28964 R6 2.29459 -0.00178 0.00051 -0.00545 -0.00494 2.28964 R7 3.12865 0.00223 0.01895 0.00223 0.02119 3.14984 A1 1.87980 0.00018 0.00188 0.00054 0.00241 1.88222 A2 1.87980 0.00018 0.00188 0.00054 0.00242 1.88221 A3 1.94053 -0.00017 -0.00175 -0.00051 -0.00227 1.93827 A4 1.87980 0.00018 0.00188 0.00054 0.00241 1.88221 A5 1.94054 -0.00017 -0.00177 -0.00050 -0.00228 1.93826 A6 1.94055 -0.00017 -0.00178 -0.00050 -0.00229 1.93826 A7 1.98467 0.00003 0.00351 -0.00069 0.00278 1.98745 A8 1.98468 0.00003 0.00351 -0.00069 0.00278 1.98745 A9 1.82905 -0.00003 -0.00428 0.00085 -0.00346 1.82559 A10 1.98467 0.00003 0.00351 -0.00069 0.00278 1.98745 A11 1.82905 -0.00003 -0.00428 0.00086 -0.00345 1.82560 A12 1.82905 -0.00003 -0.00428 0.00086 -0.00345 1.82560 D1 3.14156 0.00000 0.00001 0.00001 0.00001 3.14158 D2 -1.04723 0.00000 0.00000 0.00001 0.00001 -1.04721 D3 1.04716 0.00000 0.00001 0.00001 0.00002 1.04718 D4 -1.04723 0.00000 0.00002 0.00000 0.00002 -1.04721 D5 1.04717 0.00000 0.00001 0.00000 0.00002 1.04719 D6 3.14156 0.00000 0.00002 0.00001 0.00003 3.14158 D7 1.04717 0.00000 0.00000 0.00000 0.00001 1.04718 D8 3.14157 0.00000 0.00000 0.00001 0.00001 3.14157 D9 -1.04723 0.00000 0.00001 0.00001 0.00001 -1.04721 Item Value Threshold Converged? Maximum Force 0.002230 0.000450 NO RMS Force 0.000724 0.000300 NO Maximum Displacement 0.012406 0.001800 NO RMS Displacement 0.003610 0.001200 NO Predicted change in Energy=-3.616939D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.222330 1.244968 -0.000028 2 1 0 -2.222238 -0.181286 -0.823450 3 1 0 -2.222249 -0.181263 0.823430 4 1 0 0.116019 -0.878249 0.000034 5 1 0 0.115945 0.880494 -1.015436 6 1 0 0.115926 0.880550 1.015409 7 7 0 -1.856251 0.294163 -0.000013 8 5 0 -0.189429 0.294253 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646883 0.000000 3 H 1.646882 1.646880 0.000000 4 H 3.158469 2.575136 2.575125 0.000000 5 H 2.575156 2.575138 3.158467 2.030851 0.000000 6 H 2.575142 3.158466 2.575144 2.030851 2.030845 7 N 1.018844 1.018845 1.018845 2.294428 2.294434 8 B 2.244226 2.244219 2.244218 1.211634 1.211628 6 7 8 6 H 0.000000 7 N 2.294431 0.000000 8 B 1.211628 1.666823 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096733 0.948629 -0.064606 2 1 0 -1.096724 -0.530269 -0.789234 3 1 0 -1.096723 -0.418367 0.853840 4 1 0 1.241502 -1.169806 0.079686 5 1 0 1.241515 0.515889 -1.052917 6 1 0 1.241511 0.653908 0.973233 7 7 0 -0.730705 0.000001 0.000000 8 5 0 0.936118 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3489600 17.5127531 17.5127403 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4316255383 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 on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.43D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jc5516\3rdyearlab\JDC_BH3-NH3_-freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998797 -0.049031 0.000000 0.000000 Ang= -5.62 deg. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2246844595 A.U. after 8 cycles NFock= 8 Conv=0.10D-08 -V/T= 2.0105 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 1 0.000139609 -0.000247804 -0.000000044 2 1 0.000139557 0.000124466 0.000214924 3 1 0.000139189 0.000124412 -0.000214671 4 1 -0.000177031 0.000776463 -0.000000058 5 1 -0.000176617 -0.000386893 0.000670118 6 1 -0.000176374 -0.000387243 -0.000670225 7 7 -0.000524785 -0.000000686 -0.000000246 8 5 0.000636451 -0.000002715 0.000000203 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776463 RMS 0.000342656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000796083 RMS 0.000277517 Search for a local minimum. Step number 6 out of a maximum of 38 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 2 3 4 5 6 DE= -4.51D-05 DEPred=-3.62D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.48D-02 DXNew= 1.2537D+00 7.4345D-02 Trust test= 1.25D+00 RLast= 2.48D-02 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05868 0.05868 0.06998 0.06998 Eigenvalues --- 0.08335 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16108 0.18848 0.27798 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.47996 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-4.05009903D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.22243 -0.22243 Iteration 1 RMS(Cart)= 0.00100532 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000092 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92534 -0.00028 0.00001 -0.00046 -0.00045 1.92488 R2 1.92534 -0.00028 0.00001 -0.00047 -0.00045 1.92488 R3 1.92534 -0.00028 0.00001 -0.00046 -0.00045 1.92488 R4 2.28966 -0.00080 -0.00110 -0.00191 -0.00301 2.28665 R5 2.28964 -0.00079 -0.00110 -0.00190 -0.00300 2.28664 R6 2.28964 -0.00079 -0.00110 -0.00190 -0.00300 2.28664 R7 3.14984 0.00011 0.00471 -0.00236 0.00235 3.15219 A1 1.88222 0.00004 0.00054 -0.00009 0.00045 1.88266 A2 1.88221 0.00004 0.00054 -0.00009 0.00045 1.88266 A3 1.93827 -0.00004 -0.00050 0.00008 -0.00043 1.93784 A4 1.88221 0.00004 0.00054 -0.00008 0.00045 1.88266 A5 1.93826 -0.00004 -0.00051 0.00008 -0.00043 1.93783 A6 1.93826 -0.00004 -0.00051 0.00009 -0.00042 1.93783 A7 1.98745 -0.00003 0.00062 -0.00059 0.00003 1.98748 A8 1.98745 -0.00003 0.00062 -0.00059 0.00003 1.98748 A9 1.82559 0.00003 -0.00077 0.00074 -0.00003 1.82555 A10 1.98745 -0.00003 0.00062 -0.00059 0.00003 1.98748 A11 1.82560 0.00003 -0.00077 0.00073 -0.00004 1.82556 A12 1.82560 0.00003 -0.00077 0.00073 -0.00004 1.82556 D1 3.14158 0.00000 0.00000 0.00001 0.00001 3.14159 D2 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 D3 1.04718 0.00000 0.00000 0.00000 0.00001 1.04719 D4 -1.04721 0.00000 0.00000 0.00000 0.00001 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00001 1.04719 D6 3.14158 0.00000 0.00001 0.00000 0.00001 3.14159 D7 1.04718 0.00000 0.00000 0.00001 0.00001 1.04719 D8 3.14157 0.00000 0.00000 0.00001 0.00001 3.14158 D9 -1.04721 0.00000 0.00000 0.00001 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000796 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.002888 0.001800 NO RMS Displacement 0.001005 0.001200 YES Predicted change in Energy=-3.941457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.222478 1.244900 -0.000033 2 1 0 -2.222386 -0.181254 -0.823389 3 1 0 -2.222401 -0.181224 0.823374 4 1 0 0.116183 -0.876720 0.000031 5 1 0 0.116103 0.879734 -1.014114 6 1 0 0.116088 0.879782 1.014090 7 7 0 -1.856892 0.294162 -0.000013 8 5 0 -0.188824 0.294251 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574995 2.574992 0.000000 5 H 2.575009 2.574997 3.157625 2.028206 0.000000 6 H 2.575005 3.157625 2.575003 2.028206 2.028204 7 N 1.018604 1.018605 1.018605 2.294339 2.294342 8 B 2.244879 2.244872 2.244873 1.210043 1.210040 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210040 1.668068 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096802 0.950757 -0.001237 2 1 0 -1.096793 -0.476453 -0.822762 3 1 0 -1.096795 -0.474309 0.823999 4 1 0 1.241745 -1.170986 0.001531 5 1 0 1.241752 0.584165 -1.014867 6 1 0 1.241753 0.586817 1.013336 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684706 17.4992520 17.4992487 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349532410 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 on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jc5516\3rdyearlab\JDC_BH3-NH3_-freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999444 -0.033345 0.000000 0.000000 Ang= -3.82 deg. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2246889327 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 1 0.000052399 -0.000098091 -0.000000085 2 1 0.000051821 0.000049488 0.000085587 3 1 0.000051920 0.000049438 -0.000085565 4 1 -0.000040548 0.000116358 -0.000000048 5 1 -0.000039859 -0.000057551 0.000099378 6 1 -0.000039866 -0.000057532 -0.000099332 7 7 -0.000056594 -0.000000588 0.000000033 8 5 0.000020727 -0.000001524 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116358 RMS 0.000059739 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122924 RMS 0.000057613 Search for a local minimum. Step number 7 out of a maximum of 38 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 2 3 4 5 6 7 DE= -4.47D-06 DEPred=-3.94D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 5.86D-03 DXNew= 1.2537D+00 1.7584D-02 Trust test= 1.13D+00 RLast= 5.86D-03 DXMaxT set to 7.45D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00895 0.05872 0.05872 0.06999 0.06999 Eigenvalues --- 0.08056 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16049 0.19844 0.23559 0.31852 0.31855 Eigenvalues --- 0.31856 0.31861 0.45671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.72033928D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.26780 -0.32392 0.05612 Iteration 1 RMS(Cart)= 0.00029643 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92488 -0.00011 -0.00012 -0.00013 -0.00025 1.92463 R2 1.92488 -0.00011 -0.00012 -0.00013 -0.00026 1.92463 R3 1.92488 -0.00011 -0.00012 -0.00013 -0.00026 1.92463 R4 2.28665 -0.00012 -0.00053 0.00001 -0.00052 2.28613 R5 2.28664 -0.00012 -0.00053 0.00002 -0.00051 2.28614 R6 2.28664 -0.00012 -0.00053 0.00002 -0.00051 2.28614 R7 3.15219 -0.00010 -0.00056 -0.00001 -0.00057 3.15162 A1 1.88266 0.00001 -0.00002 0.00010 0.00009 1.88275 A2 1.88266 0.00001 -0.00002 0.00011 0.00009 1.88275 A3 1.93784 -0.00001 0.00001 -0.00010 -0.00009 1.93775 A4 1.88266 0.00001 -0.00001 0.00010 0.00009 1.88275 A5 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A6 1.93783 -0.00001 0.00001 -0.00010 -0.00008 1.93775 A7 1.98748 0.00001 -0.00015 0.00017 0.00002 1.98750 A8 1.98748 0.00001 -0.00015 0.00017 0.00002 1.98750 A9 1.82555 -0.00001 0.00019 -0.00021 -0.00003 1.82553 A10 1.98748 0.00001 -0.00015 0.00017 0.00002 1.98750 A11 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 A12 1.82556 -0.00001 0.00018 -0.00021 -0.00003 1.82553 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 1.04719 0.00000 0.00000 0.00000 0.00000 1.04719 D8 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000515 0.001800 YES RMS Displacement 0.000296 0.001200 YES Predicted change in Energy=-1.635695D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.0186 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.0186 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.21 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.21 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.21 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 107.8687 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8687 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0301 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8686 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0296 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0297 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8744 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8743 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5966 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8744 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5969 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.597 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 179.9996 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0004 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9997 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0002 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9997 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 179.9999 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9995 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9995 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.222478 1.244900 -0.000033 2 1 0 -2.222386 -0.181254 -0.823389 3 1 0 -2.222401 -0.181224 0.823374 4 1 0 0.116183 -0.876720 0.000031 5 1 0 0.116103 0.879734 -1.014114 6 1 0 0.116088 0.879782 1.014090 7 7 0 -1.856892 0.294162 -0.000013 8 5 0 -0.188824 0.294251 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574995 2.574992 0.000000 5 H 2.575009 2.574997 3.157625 2.028206 0.000000 6 H 2.575005 3.157625 2.575003 2.028206 2.028204 7 N 1.018604 1.018605 1.018605 2.294339 2.294342 8 B 2.244879 2.244872 2.244873 1.210043 1.210040 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210040 1.668068 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096802 0.950757 -0.001237 2 1 0 -1.096793 -0.476453 -0.822762 3 1 0 -1.096795 -0.474309 0.823999 4 1 0 1.241745 -1.170986 0.001531 5 1 0 1.241752 0.584165 -1.014867 6 1 0 1.241753 0.586817 1.013336 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684706 17.4992520 17.4992487 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13830 0.26116 -0.08300 2 2S -0.00040 0.00134 0.01201 0.14733 -0.04682 3 3PX -0.00003 0.00023 0.00528 0.00623 -0.00198 4 3PY 0.00008 -0.00013 -0.01846 -0.00891 0.00285 5 3PZ 0.00000 0.00000 0.00002 0.00370 0.01160 6 2 H 1S 0.00022 0.00012 0.13830 -0.20246 -0.18467 7 2S -0.00040 0.00134 0.01201 -0.11421 -0.10418 8 3PX -0.00003 0.00023 0.00528 -0.00483 -0.00441 9 3PY -0.00004 0.00007 0.00925 0.00364 -0.01094 10 3PZ -0.00007 0.00011 0.01598 -0.01009 -0.00095 11 3 H 1S 0.00022 0.00012 0.13830 -0.05870 0.26767 12 2S -0.00040 0.00134 0.01201 -0.03311 0.15100 13 3PX -0.00003 0.00023 0.00528 -0.00140 0.00639 14 3PY -0.00004 0.00007 0.00921 0.00931 0.00682 15 3PZ 0.00007 -0.00011 -0.01600 0.00767 -0.00662 16 4 H 1S 0.00004 -0.00063 0.00783 -0.01924 0.00611 17 2S 0.00008 0.00507 0.00792 -0.01844 0.00586 18 3PX 0.00002 -0.00009 -0.00083 0.00057 -0.00018 19 3PY 0.00001 0.00030 0.00134 -0.00042 0.00014 20 3PZ 0.00000 0.00000 0.00000 0.00028 0.00087 21 5 H 1S 0.00004 -0.00063 0.00783 0.00432 -0.01972 22 2S 0.00008 0.00507 0.00792 0.00414 -0.01890 23 3PX 0.00002 -0.00009 -0.00083 -0.00013 0.00058 24 3PY -0.00001 -0.00015 -0.00067 0.00072 0.00039 25 3PZ 0.00001 0.00026 0.00116 0.00053 -0.00028 26 6 H 1S 0.00004 -0.00063 0.00783 0.01491 0.01360 27 2S 0.00008 0.00507 0.00792 0.01429 0.01304 28 3PX 0.00002 -0.00009 -0.00083 -0.00044 -0.00040 29 3PY -0.00001 -0.00015 -0.00067 0.00037 -0.00073 30 3PZ -0.00001 -0.00026 -0.00116 -0.00059 0.00008 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX -0.00085 -0.00036 -0.06394 -0.00001 0.00000 34 2PY 0.00000 0.00000 0.00000 0.47178 -0.14926 35 2PZ 0.00000 0.00000 0.00000 0.14926 0.47178 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00033 0.00170 -0.02086 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.24131 -0.07634 39 3PZ 0.00000 0.00000 0.00000 0.07634 0.24131 40 4XX -0.00847 -0.00058 -0.00782 0.00000 0.00000 41 4YY -0.00828 -0.00020 -0.00880 0.01183 -0.00379 42 4ZZ -0.00828 -0.00020 -0.00880 -0.01183 0.00379 43 4XY 0.00000 0.00000 0.00000 -0.01855 0.00587 44 4XZ 0.00000 0.00000 0.00000 -0.00587 -0.01855 45 4YZ 0.00000 0.00000 0.00000 -0.00438 -0.01366 46 8 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 0.00000 48 2PX -0.00021 -0.00146 -0.04152 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.04521 -0.01430 50 2PZ 0.00000 0.00000 0.00000 0.01430 0.04521 51 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 52 3PX 0.00024 0.00134 0.00934 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00172 0.00055 54 3PZ 0.00000 0.00000 0.00000 -0.00055 -0.00172 55 4XX 0.00046 -0.00924 0.01344 0.00000 0.00000 56 4YY 0.00000 -0.00921 -0.00343 -0.00075 0.00024 57 4ZZ 0.00000 -0.00921 -0.00343 0.00075 -0.00024 58 4XY 0.00000 0.00000 0.00000 -0.00696 0.00220 59 4XZ 0.00000 0.00000 0.00000 -0.00220 -0.00696 60 4YZ 0.00000 0.00000 0.00000 0.00028 0.00086 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S -0.06601 -0.04112 0.00718 -0.06586 -0.06482 2 2S -0.03295 -0.06123 0.00755 -0.06931 -0.84306 3 3PX 0.00819 0.00995 -0.00024 0.00225 0.00242 4 3PY 0.00612 0.00294 -0.00012 0.00109 -0.01190 5 3PZ -0.00001 0.00000 -0.00171 -0.00019 0.00002 6 2 H 1S -0.06601 -0.04112 0.05345 0.03915 -0.06482 7 2S -0.03295 -0.06123 0.05625 0.04120 -0.84306 8 3PX 0.00819 0.00995 -0.00182 -0.00133 0.00242 9 3PY -0.00307 -0.00147 0.00132 -0.00088 0.00597 10 3PZ -0.00530 -0.00254 0.00026 0.00126 0.01030 11 3 H 1S -0.06601 -0.04112 -0.06063 0.02671 -0.06482 12 2S -0.03295 -0.06123 -0.06380 0.02811 -0.84306 13 3PX 0.00819 0.00995 0.00207 -0.00091 0.00242 14 3PY -0.00305 -0.00146 -0.00110 -0.00114 0.00594 15 3PZ 0.00531 0.00254 0.00052 -0.00117 -0.01032 16 4 H 1S 0.10019 -0.13724 0.02946 -0.27027 0.01760 17 2S 0.07595 -0.14668 0.03447 -0.31624 -0.10497 18 3PX -0.00295 -0.00065 -0.00054 0.00492 0.00460 19 3PY 0.00732 -0.00599 0.00061 -0.00555 0.00167 20 3PZ -0.00001 0.00001 0.00539 0.00059 0.00000 21 5 H 1S 0.10019 -0.13724 -0.24879 0.10962 0.01760 22 2S 0.07595 -0.14668 -0.29110 0.12827 -0.10497 23 3PX -0.00295 -0.00065 0.00453 -0.00200 0.00460 24 3PY -0.00365 0.00299 0.00444 0.00318 -0.00083 25 3PZ 0.00634 -0.00519 -0.00334 0.00443 0.00145 26 6 H 1S 0.10019 -0.13724 0.21933 0.16064 0.01760 27 2S 0.07595 -0.14668 0.25663 0.18796 -0.10497 28 3PX -0.00295 -0.00065 -0.00399 -0.00293 0.00460 29 3PY -0.00367 0.00300 -0.00503 0.00213 -0.00084 30 3PZ -0.00633 0.00518 -0.00229 -0.00505 -0.00144 31 7 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 32 2S 0.02581 0.12067 0.00000 0.00000 0.19937 33 2PX 0.39115 0.38007 0.00000 0.00000 -0.16052 34 2PY 0.00001 0.00000 0.00769 -0.07147 0.00000 35 2PZ 0.00000 0.00000 -0.07147 -0.00769 0.00000 36 3S 0.05278 0.22895 0.00000 0.00000 1.77329 37 3PX 0.24651 0.25603 0.00000 0.00000 -0.30133 38 3PY 0.00000 0.00000 0.00250 -0.02319 0.00000 39 3PZ 0.00000 0.00000 -0.02319 -0.00250 0.00000 40 4XX 0.00291 -0.01054 0.00000 0.00000 -0.02853 41 4YY -0.00144 0.00034 0.00061 -0.00551 -0.04114 42 4ZZ -0.00144 0.00034 -0.00061 0.00551 -0.04114 43 4XY 0.00000 0.00000 -0.00170 0.01577 0.00000 44 4XZ 0.00000 0.00000 0.01577 0.00170 0.00000 45 4YZ 0.00000 0.00000 0.00636 0.00071 0.00000 46 8 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 47 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 48 2PX -0.07407 -0.23494 0.00000 0.00000 0.11811 49 2PY 0.00000 0.00000 -0.04007 0.37220 0.00000 50 2PZ 0.00000 0.00000 0.37220 0.04007 0.00000 51 3S 0.15365 -0.13997 0.00000 0.00000 0.21156 52 3PX -0.01272 -0.04996 0.00000 0.00000 0.22368 53 3PY 0.00000 0.00000 -0.01684 0.15638 0.00000 54 3PZ 0.00000 0.00000 0.15638 0.01684 0.00000 55 4XX 0.01028 0.03164 0.00000 0.00000 -0.00569 56 4YY -0.00312 -0.01772 0.00233 -0.02086 -0.00123 57 4ZZ -0.00312 -0.01772 -0.00233 0.02086 -0.00123 58 4XY 0.00000 0.00000 -0.00064 0.00593 0.00000 59 4XZ 0.00000 0.00000 0.00593 0.00064 0.00000 60 4YZ 0.00000 0.00000 0.02409 0.00269 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22063 1 1 H 1S -0.02481 0.13653 0.04232 -0.05440 0.00038 2 2S -0.28098 1.54652 0.43322 -0.10330 0.00073 3 3PX 0.00102 -0.00562 0.00399 0.01848 -0.00013 4 3PY -0.00084 0.00455 0.00205 -0.00099 0.00001 5 3PZ -0.00803 -0.00147 0.00000 -0.00001 -0.00143 6 2 H 1S -0.10583 -0.08975 0.04232 0.02753 0.04692 7 2S -1.19883 -1.01660 0.43321 0.05229 0.08911 8 3PX 0.00436 0.00370 0.00399 -0.00935 -0.01594 9 3PY 0.00634 -0.00389 -0.00103 -0.00132 0.00020 10 3PZ 0.00041 0.00571 -0.00178 0.00018 -0.00110 11 3 H 1S 0.13064 -0.04678 0.04232 0.02687 -0.04731 12 2S 1.47981 -0.52992 0.43321 0.05103 -0.08984 13 3PX -0.00538 0.00193 0.00399 -0.00913 0.01607 14 3PY -0.00456 -0.00588 -0.00102 -0.00132 -0.00018 15 3PZ 0.00240 -0.00519 0.00178 -0.00019 -0.00110 16 4 H 1S 0.00130 -0.00718 -0.04528 0.10418 -0.00073 17 2S -0.00487 0.02682 -0.31445 1.89440 -0.01330 18 3PX 0.00064 -0.00352 0.01322 0.00017 0.00000 19 3PY -0.00007 0.00041 0.00391 -0.00004 0.00002 20 3PZ 0.00212 0.00038 -0.00001 0.00012 0.01724 21 5 H 1S -0.00687 0.00246 -0.04528 -0.05146 0.09059 22 2S 0.02566 -0.00919 -0.31442 -0.93566 1.64725 23 3PX -0.00337 0.00121 0.01322 -0.00008 0.00015 24 3PY 0.00043 0.00183 -0.00195 0.01299 0.00740 25 3PZ 0.00070 0.00089 0.00339 0.00750 0.00422 26 6 H 1S 0.00556 0.00472 -0.04528 -0.05273 -0.08986 27 2S -0.02079 -0.01763 -0.31442 -0.95871 -1.63394 28 3PX 0.00273 0.00232 0.01322 -0.00009 -0.00015 29 3PY -0.00105 0.00155 -0.00196 0.01286 -0.00757 30 3PZ 0.00097 -0.00059 -0.00338 -0.00747 0.00434 31 7 N 1S 0.00000 0.00000 -0.02416 0.00000 0.00000 32 2S 0.00000 0.00000 0.04944 0.00000 0.00000 33 2PX 0.00000 0.00000 0.33384 0.00000 0.00000 34 2PY 0.07360 -0.40812 0.00000 -0.00565 0.00003 35 2PZ -0.40812 -0.07360 0.00000 -0.00003 -0.00565 36 3S 0.00000 0.00000 0.17941 0.00001 0.00000 37 3PX 0.00000 0.00000 0.80212 0.00002 0.00000 38 3PY 0.17726 -0.98291 0.00000 -0.19376 0.00111 39 3PZ -0.98291 -0.17726 0.00000 -0.00110 -0.19375 40 4XX 0.00000 0.00000 -0.03138 0.00000 0.00000 41 4YY -0.00228 0.01235 0.00650 -0.00180 0.00002 42 4ZZ 0.00228 -0.01235 0.00650 0.00180 -0.00002 43 4XY 0.00013 -0.00070 0.00000 0.03556 -0.00020 44 4XZ -0.00070 -0.00013 0.00000 0.00020 0.03556 45 4YZ -0.01426 -0.00263 0.00000 0.00002 0.00208 46 8 B 1S 0.00000 0.00000 0.03311 0.00000 0.00000 47 2S 0.00000 0.00000 -0.02363 0.00000 0.00000 48 2PX 0.00000 0.00000 0.36095 0.00000 0.00000 49 2PY 0.00576 -0.03193 0.00000 0.30282 -0.00173 50 2PZ -0.03193 -0.00576 0.00000 0.00173 0.30282 51 3S 0.00000 0.00000 -0.16976 -0.00003 0.00000 52 3PX 0.00000 0.00000 1.36276 0.00003 0.00000 53 3PY -0.02493 0.13824 -0.00002 1.89341 -0.01082 54 3PZ 0.13824 0.02493 0.00000 0.01082 1.89341 55 4XX 0.00000 0.00000 0.00821 0.00000 0.00000 56 4YY -0.00075 0.00407 -0.01402 0.01681 -0.00016 57 4ZZ 0.00075 -0.00407 -0.01402 -0.01681 0.00016 58 4XY -0.00110 0.00608 0.00000 -0.01424 0.00008 59 4XZ 0.00608 0.00110 0.00000 -0.00008 -0.01424 60 4YZ -0.00469 -0.00087 0.00000 -0.00019 -0.01941 16 17 18 19 20 V V V V V Eigenvalues -- 0.24956 0.45500 0.45500 0.47855 0.65294 1 1 H 1S -0.00704 0.01322 -0.14100 -0.11974 0.43212 2 2S -0.04264 0.01007 -0.10734 0.16125 -0.14458 3 3PX -0.00772 -0.00271 0.02890 -0.03040 0.00337 4 3PY 0.00587 0.00092 -0.00957 -0.01537 -0.00599 5 3PZ -0.00001 0.01607 0.00152 0.00002 0.05216 6 2 H 1S -0.00704 0.11550 0.08195 -0.11974 0.27159 7 2S -0.04263 0.08793 0.06239 0.16126 -0.09087 8 3PX -0.00773 -0.02367 -0.01680 -0.03040 0.00212 9 3PY -0.00294 -0.01201 0.00860 0.00770 -0.05065 10 3PZ -0.00508 -0.00210 -0.01141 0.01330 0.03373 11 3 H 1S -0.00704 -0.12872 0.05905 -0.11974 -0.70372 12 2S -0.04263 -0.09800 0.04495 0.16126 0.23546 13 3PX -0.00773 0.02638 -0.01210 -0.03040 -0.00548 14 3PY -0.00293 0.01019 0.01072 0.00767 -0.01236 15 3PZ 0.00508 -0.00422 0.01079 -0.01332 0.00427 16 4 H 1S 0.00253 -0.02354 0.25095 -0.08517 -0.07711 17 2S -1.37645 -0.00860 0.09165 0.07360 0.39473 18 3PX 0.00060 0.00103 -0.01102 -0.00750 -0.02697 19 3PY 0.00430 -0.00355 0.03793 -0.01105 0.00804 20 3PZ -0.00001 0.00342 0.00027 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0.00002 0.00030 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00010 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00006 0.00000 0.00000 0.00000 43 4XY 0.00001 0.00009 0.00000 0.00000 0.00000 44 4XZ 0.00003 0.00027 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00001 -0.00002 -0.00007 47 2S 0.02551 0.04451 0.00008 0.00033 0.00098 48 2PX 0.00485 0.00519 0.00009 0.00004 0.00013 49 2PY 0.01960 0.02109 0.00010 0.00007 0.00066 50 2PZ 0.05846 0.06288 0.00031 0.00066 0.00037 51 3S 0.02295 0.04356 0.00002 0.00012 0.00036 52 3PX 0.00131 0.00202 0.00002 0.00001 0.00002 53 3PY 0.00953 0.01512 0.00002 0.00010 0.00012 54 3PZ 0.02843 0.04509 0.00005 0.00012 -0.00002 55 4XX -0.00074 -0.00269 -0.00001 -0.00001 -0.00002 56 4YY -0.00027 -0.00078 -0.00001 -0.00001 -0.00001 57 4ZZ 0.00349 0.00486 0.00001 -0.00001 0.00006 58 4XY 0.00012 0.00005 0.00000 0.00000 0.00001 59 4XZ 0.00035 0.00014 -0.00001 0.00001 0.00000 60 4YZ 0.00299 0.00117 0.00002 0.00000 0.00003 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.02647 0.39926 33 2PX 0.00000 0.00000 0.60307 34 2PY 0.00000 0.00000 0.00000 0.50005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.50005 36 3S -0.03326 0.33385 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.20259 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13182 40 4XX -0.00064 -0.00615 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00065 -0.00515 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00001 -0.00022 0.00000 0.00000 47 2S -0.00005 0.00050 0.00729 0.00000 0.00000 48 2PX -0.00094 0.01636 0.04451 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00032 51 3S 0.00059 -0.00895 0.00207 0.00000 0.00000 52 3PX -0.00015 0.00188 0.00657 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00275 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00275 55 4XX -0.00014 0.00360 0.00744 0.00000 0.00000 56 4YY 0.00000 -0.00015 -0.00049 0.00000 0.00000 57 4ZZ 0.00000 -0.00015 -0.00049 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00061 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00061 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.48856 37 3PX 0.00000 0.25352 38 3PY 0.00000 0.00000 0.12921 39 3PZ 0.00000 0.00000 0.00000 0.12921 40 4XX -0.00764 0.00000 0.00000 0.00000 0.00051 41 4YY -0.00518 0.00000 0.00000 0.00000 0.00009 42 4ZZ -0.00518 0.00000 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00025 -0.00273 0.00000 0.00000 -0.00005 47 2S -0.00444 0.01607 0.00000 0.00000 0.00089 48 2PX 0.04502 0.05583 0.00000 0.00000 -0.00162 49 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00134 0.00000 51 3S -0.02821 0.00226 0.00000 0.00000 0.00108 52 3PX 0.00979 0.00779 0.00000 0.00000 -0.00032 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00346 0.00000 55 4XX 0.00847 0.00915 0.00000 0.00000 -0.00032 56 4YY -0.00170 -0.00334 0.00000 0.00000 0.00003 57 4ZZ -0.00170 -0.00334 0.00000 0.00000 0.00003 58 4XY 0.00000 0.00000 0.00077 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00077 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ -0.00002 0.00067 43 4XY 0.00000 0.00000 0.00126 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00010 -0.00010 0.00000 0.00000 0.00000 48 2PX -0.00009 -0.00009 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00100 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00100 0.00000 51 3S -0.00003 -0.00003 0.00000 0.00000 0.00000 52 3PX 0.00006 0.00006 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00052 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00052 0.00000 55 4XX -0.00003 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 47 48 49 50 46 8 B 1S 2.04321 47 2S 0.00018 0.18005 48 2PX 0.00000 0.00000 0.12482 49 2PY 0.00000 0.00000 0.00000 0.28477 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.28477 51 3S -0.02516 0.09821 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.01533 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07333 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.07333 55 4XX -0.00149 -0.00393 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00187 0.00218 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08854 52 3PX 0.00000 0.00549 53 3PY 0.00000 0.00000 0.04948 54 3PZ 0.00000 0.00000 0.00000 0.04948 55 4XX -0.00362 0.00000 0.00000 0.00000 0.00275 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00037 57 4ZZ 0.00291 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00172 57 4ZZ -0.00001 0.00172 58 4XY 0.00000 0.00000 0.00018 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.00657 4 3PY 0.01324 5 3PZ 0.00416 6 2 H 1S 0.50803 7 2S 0.16573 8 3PX 0.00657 9 3PY 0.00644 10 3PZ 0.01096 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.00657 14 3PY 0.00642 15 3PZ 0.01098 16 4 H 1S 0.52246 17 2S 0.58889 18 3PX 0.00090 19 3PY 0.00363 20 3PZ 0.00107 21 5 H 1S 0.52246 22 2S 0.58889 23 3PX 0.00090 24 3PY 0.00171 25 3PZ 0.00300 26 6 H 1S 0.52246 27 2S 0.58889 28 3PX 0.00090 29 3PY 0.00172 30 3PZ 0.00299 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.92303 34 2PY 0.80878 35 2PZ 0.80878 36 3S 0.84749 37 3PX 0.57287 38 3PY 0.43256 39 3PZ 0.43256 40 4XX -0.01309 41 4YY -0.01099 42 4ZZ -0.01099 43 4XY 0.00812 44 4XZ 0.00812 45 4YZ 0.00459 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.31529 49 2PY 0.60232 50 2PZ 0.60232 51 3S 0.33514 52 3PX 0.04272 53 3PY 0.25533 54 3PZ 0.25533 55 4XX 0.00903 56 4YY 0.01262 57 4ZZ 0.01262 58 4XY 0.00280 59 4XZ 0.00280 60 4YZ 0.00958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418971 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766716 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766713 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766713 7 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 8 B -0.017535 -0.017535 -0.017535 0.417342 0.417343 0.417343 7 8 1 H 0.338484 -0.017535 2 H 0.338484 -0.017535 3 H 0.338484 -0.017535 4 H -0.027546 0.417342 5 H -0.027546 0.417343 6 H -0.027546 0.417343 7 N 6.475922 0.182848 8 B 0.182848 3.582089 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116959 5 H -0.116957 6 H -0.116957 7 N -0.591585 8 B 0.035639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315234 8 B -0.315234 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5651 Y= 0.0000 Z= 0.0000 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1082 YY= -15.5751 ZZ= -15.5751 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3554 YY= 0.1777 ZZ= 0.1777 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3935 YYY= 1.5918 ZZZ= 0.0062 XYY= -8.1087 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1087 YZZ= -1.5918 YYZ= -0.0062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7229 YYYY= -34.2963 ZZZZ= -34.2963 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.7843 YYYZ= 0.0000 ZZZX= -0.0031 ZZZY= 0.0000 XXYY= -23.5234 XXZZ= -23.5234 YYZZ= -11.4321 XXYZ= 0.0000 YYXZ= 0.0031 ZZXY= 0.7843 N-N= 4.043495324101D+01 E-N=-2.729564760016D+02 KE= 8.236638422726D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956808 2 O -6.674654 10.799453 3 O -0.947388 1.854136 4 O -0.547839 1.347937 5 O -0.547839 1.347937 6 O -0.503767 1.216539 7 O -0.346818 1.213973 8 O -0.266990 0.723205 9 O -0.266990 0.723204 10 V 0.028115 1.063502 11 V 0.105803 1.056160 12 V 0.105803 1.056160 13 V 0.185676 1.078837 14 V 0.220633 0.666549 15 V 0.220633 0.666550 16 V 0.249556 1.207398 17 V 0.455002 1.389708 18 V 0.455003 1.389708 19 V 0.478553 1.641498 20 V 0.652940 1.724201 21 V 0.652940 1.724201 22 V 0.668620 2.060975 23 V 0.788714 2.228182 24 V 0.801333 2.818009 25 V 0.801333 2.818011 26 V 0.887372 2.302801 27 V 0.956545 2.076314 28 V 0.956546 2.076315 29 V 0.999417 2.325141 30 V 1.184979 2.115826 31 V 1.184980 2.115829 32 V 1.441475 2.589154 33 V 1.549008 2.505684 34 V 1.549009 2.505686 35 V 1.660681 2.851512 36 V 1.760699 2.729961 37 V 1.760701 2.729963 38 V 2.005152 2.906544 39 V 2.086577 2.772312 40 V 2.180919 3.442019 41 V 2.180919 3.442020 42 V 2.270286 3.109384 43 V 2.270286 3.109386 44 V 2.294348 3.614708 45 V 2.443094 3.301695 46 V 2.443095 3.301693 47 V 2.447986 3.174354 48 V 2.691516 3.490046 49 V 2.691518 3.490049 50 V 2.724466 3.721893 51 V 2.906417 3.974054 52 V 2.906417 3.974055 53 V 3.040189 4.391614 54 V 3.163384 5.630176 55 V 3.218764 4.592787 56 V 3.218767 4.592795 57 V 3.401669 5.212718 58 V 3.401669 5.212722 59 V 3.637070 7.738852 60 V 4.113345 9.217329 Total kinetic energy from orbitals= 8.236638422726D+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: BH3-NH3 frequency optimisation Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55198 3 H 1 px Ryd( 2p) 0.00031 2.37499 4 H 1 py Ryd( 2p) 0.00056 2.91464 5 H 1 pz Ryd( 2p) 0.00022 2.29792 6 H 2 S Val( 1S) 0.56150 0.09976 7 H 2 S Ryd( 2S) 0.00110 0.55199 8 H 2 px Ryd( 2p) 0.00031 2.37499 9 H 2 py Ryd( 2p) 0.00031 2.45280 10 H 2 pz Ryd( 2p) 0.00048 2.75976 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55199 13 H 3 px Ryd( 2p) 0.00031 2.37499 14 H 3 py Ryd( 2p) 0.00031 2.45141 15 H 3 pz Ryd( 2p) 0.00048 2.76115 16 H 4 S Val( 1S) 1.05827 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00008 2.33620 19 H 4 py Ryd( 2p) 0.00029 2.90374 20 H 4 pz Ryd( 2p) 0.00001 2.33161 21 H 5 S Val( 1S) 1.05827 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00008 2.33620 24 H 5 py Ryd( 2p) 0.00008 2.47399 25 H 5 pz Ryd( 2p) 0.00022 2.76136 26 H 6 S Val( 1S) 1.05827 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00008 2.33620 29 H 6 py Ryd( 2p) 0.00008 2.47529 30 H 6 pz Ryd( 2p) 0.00022 2.76006 31 N 7 S Cor( 1S) 1.99973 -14.26088 32 N 7 S Val( 2S) 1.43848 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39021 34 N 7 S Ryd( 4S) 0.00000 3.83675 35 N 7 px Val( 2p) 1.62711 -0.30118 36 N 7 px Ryd( 3p) 0.00337 0.79996 37 N 7 py Val( 2p) 1.44429 -0.27996 38 N 7 py Ryd( 3p) 0.00046 0.76248 39 N 7 pz Val( 2p) 1.44429 -0.27996 40 N 7 pz Ryd( 3p) 0.00046 0.76248 41 N 7 dxy Ryd( 3d) 0.00111 2.16250 42 N 7 dxz Ryd( 3d) 0.00111 2.16250 43 N 7 dyz Ryd( 3d) 0.00029 2.38733 44 N 7 dx2y2 Ryd( 3d) 0.00010 2.32237 45 N 7 dz2 Ryd( 3d) 0.00023 2.36567 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80499 49 B 8 S Ryd( 4S) 0.00001 3.57321 50 B 8 px Val( 2p) 0.40526 0.09575 51 B 8 px Ryd( 3p) 0.00133 0.48330 52 B 8 py Val( 2p) 0.95392 0.11550 53 B 8 py Ryd( 3p) 0.00097 0.44952 54 B 8 pz Val( 2p) 0.95392 0.11550 55 B 8 pz Ryd( 3p) 0.00097 0.44952 56 B 8 dxy Ryd( 3d) 0.00008 1.70339 57 B 8 dxz Ryd( 3d) 0.00008 1.70339 58 B 8 dyz Ryd( 3d) 0.00093 1.98433 59 B 8 dx2y2 Ryd( 3d) 0.00130 1.95016 60 B 8 dz2 Ryd( 3d) 0.00105 1.97294 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43631 0.00000 0.56150 0.00219 0.56369 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05878 0.00000 1.05827 0.00052 1.05878 H 5 -0.05878 0.00000 1.05827 0.00052 1.05878 H 6 -0.05878 0.00000 1.05827 0.00052 1.05878 N 7 -0.96209 1.99973 5.95417 0.00819 7.96209 B 8 -0.17049 1.99948 3.16409 0.00692 5.17049 ======================================================================= * 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 ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) 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 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 7 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 -0.0312 0.0000 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0045 0.8160 0.0146 -0.0011 0.0000 -0.0199 0.0000 0.0000 -0.0075 -0.0088 2. (1.99648) BD ( 1) H 2 - N 7 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 0.0156 0.0270 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0045 -0.4089 -0.0073 -0.7062 -0.0126 0.0100 0.0172 0.0099 0.0010 0.0059 3. (1.99648) BD ( 1) H 3 - N 7 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 0.0156 -0.0270 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0045 -0.4071 -0.0073 0.7072 0.0127 0.0099 -0.0172 -0.0098 0.0011 0.0060 4. (1.99085) BD ( 1) H 4 - B 8 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 0.0162 0.0000 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 -0.8161 0.0070 0.0011 0.0000 -0.0040 0.0000 -0.0001 -0.0263 -0.0141 5. (1.99085) BD ( 1) H 5 - B 8 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 -0.0081 0.0140 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 0.4071 -0.0035 -0.7073 0.0060 0.0020 -0.0035 -0.0219 -0.0072 0.0189 6. (1.99085) BD ( 1) H 6 - B 8 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 -0.0081 -0.0140 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 0.4090 -0.0035 0.7062 -0.0060 0.0020 0.0035 0.0220 -0.0073 0.0188 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9049* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0012 ( 18.11%) 0.4256* B 8 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 8. (1.99973) CR ( 1) N 7 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 9. (1.99947) CR ( 1) B 8 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 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.2941 -0.0415 0.0001 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0013 1.0000 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.9448 0.1385 -0.0001 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.2941 0.0208 0.0359 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8654 -0.5011 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.9448 -0.0694 -0.1198 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.2941 0.0207 -0.0360 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.8667 0.4989 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.9448 -0.0691 0.1200 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.1384 -0.0343 0.0000 23. (0.00001) RY*( 2) H 4 s( 1.92%)p50.95( 98.08%) 24. (0.00001) RY*( 3) H 4 s( 0.14%)p99.99( 99.86%) 25. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.1384 0.0171 -0.0298 27. (0.00001) RY*( 2) H 5 s( 1.92%)p50.95( 98.08%) 28. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 5 s( 0.11%)p99.99( 99.89%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.1384 0.0172 0.0297 31. (0.00001) RY*( 2) H 6 s( 1.92%)p50.95( 98.08%) 32. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 6 s( 0.11%)p99.99( 99.89%) 34. (0.00048) RY*( 1) N 7 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 -0.0350 -0.6133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1329 0.0768 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0258 0.0560 0.0000 0.0000 0.9734 -0.0002 0.0008 0.1102 0.1909 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0258 0.0561 0.0002 0.9734 0.2205 -0.0004 -0.0007 37. (0.00003) RY*( 4) N 7 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 39. (0.00000) RY*( 6) N 7 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 42. (0.00000) RY*( 9) N 7 s( 1.38%)p 0.31( 0.43%)d71.22( 98.19%) 43. (0.00000) RY*(10) N 7 s( 0.47%)p 0.32( 0.15%)d99.99( 99.38%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 -0.0001 -0.2436 0.0000 -0.0005 -0.0634 -0.1099 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0133 0.9614 0.0000 -0.2436 -0.1269 0.0002 0.0004 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0470 -0.9660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1861 -0.1074 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 1.61%)d61.16( 98.39%) 52. (0.00000) RY*( 9) B 8 s( 0.56%)p 7.49( 4.23%)d99.99( 95.21%) 53. (0.00000) RY*(10) B 8 s( 0.18%)p13.51( 2.45%)d99.99( 97.37%) 54. (0.00812) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 -0.0312 0.0000 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0045 0.8160 0.0146 -0.0011 0.0000 -0.0199 0.0000 0.0000 -0.0075 -0.0088 55. (0.00812) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 0.0156 0.0270 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0045 -0.4089 -0.0073 -0.7062 -0.0126 0.0100 0.0172 0.0099 0.0010 0.0059 56. (0.00812) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 0.0156 -0.0270 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0045 -0.4071 -0.0073 0.7072 0.0127 0.0099 -0.0172 -0.0098 0.0011 0.0060 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 -0.0162 0.0000 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2260 -0.0155 0.8161 -0.0070 -0.0011 0.0000 0.0040 0.0000 0.0001 0.0263 0.0141 58. (0.00206) BD*( 1) H 5 - B 8 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 0.0081 -0.0140 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2260 -0.0155 -0.4071 0.0035 0.7073 -0.0060 -0.0020 0.0035 0.0219 0.0072 -0.0189 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 0.0081 0.0140 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2260 -0.0155 -0.4090 0.0035 -0.7062 0.0060 -0.0020 -0.0035 -0.0220 0.0073 -0.0188 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.11%) 0.4256* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 -0.8029 0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0012 ( 81.89%) -0.9049* B 8 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 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) H 1 - N 7 89.9 291.0 -- -- -- 90.1 112.7 1.7 2. BD ( 1) H 2 - N 7 36.1 52.5 -- -- -- 143.0 230.1 1.7 3. BD ( 1) H 3 - N 7 144.0 52.4 -- -- -- 36.9 230.0 1.7 4. BD ( 1) H 4 - B 8 90.1 104.6 -- -- -- 89.9 286.6 2.0 5. BD ( 1) H 5 - B 8 33.0 242.4 -- -- -- 146.1 59.1 2.0 6. BD ( 1) H 6 - B 8 146.9 242.5 -- -- -- 34.0 59.2 2.0 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) H 1 - N 7 / 44. RY*( 1) B 8 0.52 1.22 0.023 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99648 -0.67477 60(g),44(v) 2. BD ( 1) H 2 - N 7 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58909 60(g) 10. RY*( 1) H 1 0.00119 0.71999 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15137 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.72001 15. RY*( 2) H 2 0.00022 2.29792 16. RY*( 3) H 2 0.00021 2.15136 17. RY*( 4) H 2 0.00001 2.96011 18. RY*( 1) H 3 0.00119 0.72000 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15136 21. RY*( 4) H 3 0.00001 2.96011 22. RY*( 1) H 4 0.00014 0.83238 23. RY*( 2) H 4 0.00001 2.30133 24. RY*( 3) H 4 0.00001 2.90616 25. RY*( 4) H 4 0.00001 2.33161 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.30133 28. RY*( 3) H 5 0.00001 2.47444 29. RY*( 4) H 5 0.00001 2.76333 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.30133 32. RY*( 3) H 6 0.00001 2.47574 33. RY*( 4) H 6 0.00001 2.76203 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28892 36. RY*( 3) N 7 0.00032 2.28891 37. RY*( 4) N 7 0.00003 0.95480 38. RY*( 5) N 7 0.00000 0.76438 39. RY*( 6) N 7 0.00000 3.82321 40. RY*( 7) N 7 0.00000 0.76437 41. RY*( 8) N 7 0.00000 2.25286 42. RY*( 9) N 7 0.00000 2.28718 43. RY*( 10) N 7 0.00000 2.26458 44. RY*( 1) B 8 0.00100 0.54822 45. RY*( 2) B 8 0.00100 0.54822 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82440 48. RY*( 5) B 8 0.00000 3.51455 49. RY*( 6) B 8 0.00000 1.63810 50. RY*( 7) B 8 0.00000 1.63811 51. RY*( 8) B 8 0.00000 1.94468 52. RY*( 9) B 8 0.00000 1.86226 53. RY*( 10) B 8 0.00000 1.91821 54. BD*( 1) H 1 - N 7 0.00812 0.41800 55. BD*( 1) H 2 - N 7 0.00812 0.41800 56. BD*( 1) H 3 - N 7 0.00812 0.41800 57. BD*( 1) H 4 - B 8 0.00206 0.48687 58. BD*( 1) H 5 - B 8 0.00206 0.48687 59. BD*( 1) H 6 - B 8 0.00206 0.48687 60. BD*( 1) N 7 - B 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|JC5516|23 -May-2018|0||# opt freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity integral=grid=ultrafine||BH3-NH3 frequency optimisation||0,1|H,-2. 2224781056,1.2448995455,-0.0000332318|H,-2.2223864773,-0.1812544513,-0 .8233893839|H,-2.2224011631,-0.181224368,0.8233737274|H,0.1161825246,- 0.8767203199,0.0000305086|H,0.1161034595,0.8797338141,-1.0141141464|H, 0.1160883186,0.8797823625,1.0140900302|N,-1.8568922768,0.2941622339,-0 .0000132707|B,-0.1888242398,0.2942513032,-0.0000002334||Version=EM64W- G09RevD.01|State=1-A|HF=-83.2246889|RMSD=1.612e-009|RMSF=5.974e-005|Di pole=-2.1894888,-0.0001163,-0.0000173|Quadrupole=-0.2642583,0.132126,0 .1321323,-0.0000186,-0.0000045,0.0000012|PG=C01 [X(B1H6N1)]||@ ACCORDING TO HEN3RY, LIFE IS MUCH LIKE A SEWER........ YOU GET OUT OF IT JUST WHAT YOU PUT INTO IT........... TOM LEHRER - (THE 3 IS SILENT) Job cpu time: 0 days 0 hours 1 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 23 16:48:50 2018. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jc5516\3rdyearlab\JDC_BH3-NH3_-freq.chk" ------------------------------ BH3-NH3 frequency optimisation ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-2.2224781056,1.2448995455,-0.0000332318 H,0,-2.2223864773,-0.1812544513,-0.8233893839 H,0,-2.2224011631,-0.181224368,0.8233737274 H,0,0.1161825246,-0.8767203199,0.0000305086 H,0,0.1161034595,0.8797338141,-1.0141141464 H,0,0.1160883186,0.8797823625,1.0140900302 N,0,-1.8568922768,0.2941622339,-0.0000132707 B,0,-0.1888242398,0.2942513032,-0.0000002334 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.0186 calculate D2E/DX2 analytically ! ! R3 R(3,7) 1.0186 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.21 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.21 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.21 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6681 calculate D2E/DX2 analytically ! ! A1 A(1,7,2) 107.8687 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 107.8687 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 111.0301 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 107.8686 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 111.0296 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 111.0297 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 113.8744 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 113.8743 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 104.5966 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 113.8744 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 104.5969 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 104.597 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) 179.9996 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -60.0004 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 59.9997 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -60.0002 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 59.9997 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) 179.9999 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) 59.9995 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) 179.9995 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) -60.0004 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.222478 1.244900 -0.000033 2 1 0 -2.222386 -0.181254 -0.823389 3 1 0 -2.222401 -0.181224 0.823374 4 1 0 0.116183 -0.876720 0.000031 5 1 0 0.116103 0.879734 -1.014114 6 1 0 0.116088 0.879782 1.014090 7 7 0 -1.856892 0.294162 -0.000013 8 5 0 -0.188824 0.294251 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574995 2.574992 0.000000 5 H 2.575009 2.574997 3.157625 2.028206 0.000000 6 H 2.575005 3.157625 2.575003 2.028206 2.028204 7 N 1.018604 1.018605 1.018605 2.294339 2.294342 8 B 2.244879 2.244872 2.244873 1.210043 1.210040 6 7 8 6 H 0.000000 7 N 2.294343 0.000000 8 B 1.210040 1.668068 0.000000 Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096802 0.950757 -0.001237 2 1 0 -1.096793 -0.476453 -0.822762 3 1 0 -1.096795 -0.474309 0.823999 4 1 0 1.241745 -1.170986 0.001531 5 1 0 1.241752 0.584165 -1.014867 6 1 0 1.241753 0.586817 1.013336 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684706 17.4992520 17.4992487 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349532410 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 on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\jc5516\3rdyearlab\JDC_BH3-NH3_-freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=2589627. 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) = -83.2246889327 A.U. after 1 cycles NFock= 1 Conv=0.15D-09 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2559201. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.20D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.93D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.75D-07 3.46D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.35D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22063 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78871 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27029 2.27029 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44309 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90642 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21876 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00022 0.00012 0.13830 0.26116 -0.08298 2 2S -0.00040 0.00134 0.01201 0.14733 -0.04681 3 3PX -0.00003 0.00023 0.00528 0.00623 -0.00198 4 3PY 0.00008 -0.00013 -0.01846 -0.00891 0.00285 5 3PZ 0.00000 0.00000 0.00002 0.00370 0.01160 6 2 H 1S 0.00022 0.00012 0.13830 -0.20244 -0.18468 7 2S -0.00040 0.00134 0.01201 -0.11420 -0.10419 8 3PX -0.00003 0.00023 0.00528 -0.00483 -0.00441 9 3PY -0.00004 0.00007 0.00925 0.00364 -0.01094 10 3PZ -0.00007 0.00011 0.01598 -0.01009 -0.00095 11 3 H 1S 0.00022 0.00012 0.13830 -0.05872 0.26766 12 2S -0.00040 0.00134 0.01201 -0.03313 0.15100 13 3PX -0.00003 0.00023 0.00528 -0.00140 0.00639 14 3PY -0.00004 0.00007 0.00921 0.00931 0.00682 15 3PZ 0.00007 -0.00011 -0.01600 0.00767 -0.00662 16 4 H 1S 0.00004 -0.00063 0.00783 -0.01924 0.00611 17 2S 0.00008 0.00507 0.00792 -0.01844 0.00586 18 3PX 0.00002 -0.00009 -0.00083 0.00057 -0.00018 19 3PY 0.00001 0.00030 0.00134 -0.00042 0.00014 20 3PZ 0.00000 0.00000 0.00000 0.00028 0.00087 21 5 H 1S 0.00004 -0.00063 0.00783 0.00432 -0.01972 22 2S 0.00008 0.00507 0.00792 0.00414 -0.01890 23 3PX 0.00002 -0.00009 -0.00083 -0.00013 0.00058 24 3PY -0.00001 -0.00015 -0.00067 0.00072 0.00039 25 3PZ 0.00001 0.00026 0.00116 0.00053 -0.00028 26 6 H 1S 0.00004 -0.00063 0.00783 0.01491 0.01360 27 2S 0.00008 0.00507 0.00792 0.01429 0.01304 28 3PX 0.00002 -0.00009 -0.00083 -0.00044 -0.00040 29 3PY -0.00001 -0.00015 -0.00067 0.00037 -0.00073 30 3PZ -0.00001 -0.00026 -0.00116 -0.00059 0.00008 31 7 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42801 0.00000 0.00000 33 2PX -0.00085 -0.00036 -0.06394 -0.00001 0.00000 34 2PY 0.00000 0.00000 0.00000 0.47179 -0.14923 35 2PZ 0.00000 0.00000 0.00000 0.14923 0.47179 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX 0.00033 0.00170 -0.02086 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.24132 -0.07633 39 3PZ 0.00000 0.00000 0.00000 0.07633 0.24132 40 4XX -0.00847 -0.00058 -0.00782 0.00000 0.00000 41 4YY -0.00828 -0.00020 -0.00880 0.01183 -0.00379 42 4ZZ -0.00828 -0.00020 -0.00880 -0.01183 0.00379 43 4XY 0.00000 0.00000 0.00000 -0.01855 0.00587 44 4XZ 0.00000 0.00000 0.00000 -0.00587 -0.01855 45 4YZ 0.00000 0.00000 0.00000 -0.00438 -0.01366 46 8 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 47 2S -0.00017 0.05630 0.03784 0.00000 0.00000 48 2PX -0.00021 -0.00146 -0.04152 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 0.04521 -0.01430 50 2PZ 0.00000 0.00000 0.00000 0.01430 0.04521 51 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 52 3PX 0.00024 0.00134 0.00934 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00172 0.00054 54 3PZ 0.00000 0.00000 0.00000 -0.00054 -0.00172 55 4XX 0.00046 -0.00924 0.01344 0.00000 0.00000 56 4YY 0.00000 -0.00921 -0.00343 -0.00075 0.00024 57 4ZZ 0.00000 -0.00921 -0.00343 0.00075 -0.00024 58 4XY 0.00000 0.00000 0.00000 -0.00696 0.00220 59 4XZ 0.00000 0.00000 0.00000 -0.00220 -0.00696 60 4YZ 0.00000 0.00000 0.00000 0.00028 0.00086 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S -0.06601 -0.04112 0.00717 -0.06586 -0.06482 2 2S -0.03295 -0.06123 0.00755 -0.06931 -0.84306 3 3PX 0.00819 0.00995 -0.00024 0.00225 0.00242 4 3PY 0.00612 0.00294 -0.00012 0.00109 -0.01190 5 3PZ -0.00001 0.00000 -0.00171 -0.00019 0.00002 6 2 H 1S -0.06601 -0.04112 0.05345 0.03914 -0.06482 7 2S -0.03295 -0.06123 0.05625 0.04119 -0.84306 8 3PX 0.00819 0.00995 -0.00182 -0.00133 0.00242 9 3PY -0.00307 -0.00147 0.00132 -0.00088 0.00597 10 3PZ -0.00530 -0.00254 0.00026 0.00126 0.01030 11 3 H 1S -0.06601 -0.04112 -0.06062 0.02672 -0.06482 12 2S -0.03295 -0.06123 -0.06380 0.02812 -0.84306 13 3PX 0.00819 0.00995 0.00207 -0.00091 0.00242 14 3PY -0.00305 -0.00146 -0.00110 -0.00114 0.00594 15 3PZ 0.00531 0.00254 0.00052 -0.00117 -0.01032 16 4 H 1S 0.10019 -0.13724 0.02944 -0.27027 0.01760 17 2S 0.07595 -0.14668 0.03444 -0.31624 -0.10497 18 3PX -0.00295 -0.00065 -0.00054 0.00492 0.00460 19 3PY 0.00732 -0.00599 0.00061 -0.00555 0.00167 20 3PZ -0.00001 0.00001 0.00539 0.00059 0.00000 21 5 H 1S 0.10019 -0.13724 -0.24878 0.10964 0.01760 22 2S 0.07595 -0.14668 -0.29109 0.12829 -0.10497 23 3PX -0.00295 -0.00065 0.00453 -0.00200 0.00460 24 3PY -0.00365 0.00299 0.00444 0.00318 -0.00083 25 3PZ 0.00634 -0.00519 -0.00334 0.00443 0.00145 26 6 H 1S 0.10019 -0.13724 0.21934 0.16063 0.01760 27 2S 0.07595 -0.14668 0.25665 0.18795 -0.10497 28 3PX -0.00295 -0.00065 -0.00399 -0.00292 0.00460 29 3PY -0.00367 0.00300 -0.00503 0.00213 -0.00084 30 3PZ -0.00633 0.00518 -0.00229 -0.00505 -0.00144 31 7 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 32 2S 0.02581 0.12067 0.00000 0.00000 0.19937 33 2PX 0.39115 0.38007 0.00000 0.00000 -0.16052 34 2PY 0.00001 0.00000 0.00769 -0.07147 0.00000 35 2PZ 0.00000 0.00000 -0.07147 -0.00769 0.00000 36 3S 0.05278 0.22895 0.00000 0.00000 1.77329 37 3PX 0.24651 0.25603 0.00000 0.00000 -0.30133 38 3PY 0.00000 0.00000 0.00249 -0.02319 0.00000 39 3PZ 0.00000 0.00000 -0.02319 -0.00249 0.00000 40 4XX 0.00291 -0.01054 0.00000 0.00000 -0.02853 41 4YY -0.00144 0.00034 0.00061 -0.00551 -0.04114 42 4ZZ -0.00144 0.00034 -0.00061 0.00551 -0.04114 43 4XY 0.00000 0.00000 -0.00170 0.01577 0.00000 44 4XZ 0.00000 0.00000 0.01577 0.00170 0.00000 45 4YZ 0.00000 0.00000 0.00636 0.00071 0.00000 46 8 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 47 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 48 2PX -0.07407 -0.23494 0.00000 0.00000 0.11811 49 2PY 0.00000 0.00000 -0.04005 0.37220 0.00000 50 2PZ 0.00000 0.00000 0.37220 0.04005 0.00000 51 3S 0.15365 -0.13997 0.00000 0.00000 0.21156 52 3PX -0.01272 -0.04996 0.00000 0.00000 0.22368 53 3PY 0.00000 0.00000 -0.01683 0.15638 0.00000 54 3PZ 0.00000 0.00000 0.15638 0.01683 0.00000 55 4XX 0.01028 0.03164 0.00000 0.00000 -0.00569 56 4YY -0.00312 -0.01772 0.00233 -0.02086 -0.00123 57 4ZZ -0.00312 -0.01772 -0.00233 0.02086 -0.00123 58 4XY 0.00000 0.00000 -0.00064 0.00593 0.00000 59 4XZ 0.00000 0.00000 0.00593 0.00064 0.00000 60 4YZ 0.00000 0.00000 0.02409 0.00269 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22063 1 1 H 1S -0.02482 0.13653 0.04232 -0.05440 0.00038 2 2S -0.28113 1.54649 0.43322 -0.10330 0.00073 3 3PX 0.00102 -0.00562 0.00399 0.01848 -0.00013 4 3PY -0.00084 0.00455 0.00205 -0.00099 0.00001 5 3PZ -0.00803 -0.00147 0.00000 -0.00001 -0.00143 6 2 H 1S -0.10583 -0.08976 0.04232 0.02753 0.04692 7 2S -1.19873 -1.01671 0.43321 0.05229 0.08911 8 3PX 0.00436 0.00370 0.00399 -0.00935 -0.01594 9 3PY 0.00634 -0.00389 -0.00103 -0.00132 0.00020 10 3PZ 0.00041 0.00571 -0.00178 0.00018 -0.00110 11 3 H 1S 0.13064 -0.04677 0.04232 0.02687 -0.04731 12 2S 1.47986 -0.52977 0.43321 0.05103 -0.08984 13 3PX -0.00538 0.00193 0.00399 -0.00913 0.01607 14 3PY -0.00456 -0.00588 -0.00102 -0.00132 -0.00018 15 3PZ 0.00240 -0.00519 0.00178 -0.00019 -0.00110 16 4 H 1S 0.00131 -0.00718 -0.04528 0.10418 -0.00073 17 2S -0.00487 0.02682 -0.31445 1.89440 -0.01329 18 3PX 0.00064 -0.00352 0.01322 0.00017 0.00000 19 3PY -0.00007 0.00041 0.00391 -0.00004 0.00002 20 3PZ 0.00212 0.00038 -0.00001 0.00012 0.01724 21 5 H 1S -0.00687 0.00246 -0.04528 -0.05146 0.09059 22 2S 0.02566 -0.00919 -0.31442 -0.93567 1.64724 23 3PX -0.00337 0.00121 0.01322 -0.00008 0.00015 24 3PY 0.00043 0.00183 -0.00195 0.01299 0.00740 25 3PZ 0.00070 0.00089 0.00339 0.00750 0.00422 26 6 H 1S 0.00556 0.00472 -0.04528 -0.05273 -0.08986 27 2S -0.02079 -0.01763 -0.31442 -0.95870 -1.63395 28 3PX 0.00273 0.00232 0.01322 -0.00009 -0.00015 29 3PY -0.00105 0.00155 -0.00196 0.01286 -0.00757 30 3PZ 0.00097 -0.00059 -0.00338 -0.00747 0.00434 31 7 N 1S 0.00000 0.00000 -0.02416 0.00000 0.00000 32 2S 0.00000 0.00000 0.04944 0.00000 0.00000 33 2PX 0.00000 0.00000 0.33384 0.00000 0.00000 34 2PY 0.07364 -0.40811 0.00000 -0.00565 0.00003 35 2PZ -0.40811 -0.07364 0.00000 -0.00003 -0.00565 36 3S 0.00000 0.00000 0.17941 0.00001 0.00000 37 3PX 0.00000 0.00000 0.80212 0.00002 0.00000 38 3PY 0.17736 -0.98290 0.00000 -0.19376 0.00110 39 3PZ -0.98290 -0.17736 0.00000 -0.00110 -0.19375 40 4XX 0.00000 0.00000 -0.03138 0.00000 0.00000 41 4YY -0.00228 0.01235 0.00650 -0.00180 0.00002 42 4ZZ 0.00228 -0.01235 0.00650 0.00180 -0.00002 43 4XY 0.00013 -0.00070 0.00000 0.03556 -0.00020 44 4XZ -0.00070 -0.00013 0.00000 0.00020 0.03556 45 4YZ -0.01426 -0.00263 0.00000 0.00002 0.00208 46 8 B 1S 0.00000 0.00000 0.03311 0.00000 0.00000 47 2S 0.00000 0.00000 -0.02363 0.00000 0.00000 48 2PX 0.00000 0.00000 0.36095 0.00000 0.00000 49 2PY 0.00576 -0.03193 0.00000 0.30282 -0.00173 50 2PZ -0.03193 -0.00576 0.00000 0.00173 0.30282 51 3S 0.00000 0.00000 -0.16976 -0.00003 0.00000 52 3PX 0.00000 0.00000 1.36276 0.00003 0.00000 53 3PY -0.02494 0.13824 -0.00002 1.89341 -0.01081 54 3PZ 0.13824 0.02494 0.00000 0.01081 1.89341 55 4XX 0.00000 0.00000 0.00821 0.00000 0.00000 56 4YY -0.00075 0.00406 -0.01402 0.01681 -0.00016 57 4ZZ 0.00075 -0.00407 -0.01402 -0.01681 0.00016 58 4XY -0.00110 0.00608 0.00000 -0.01424 0.00008 59 4XZ 0.00608 0.00110 0.00000 -0.00008 -0.01424 60 4YZ -0.00469 -0.00087 0.00000 -0.00019 -0.01941 16 17 18 19 20 V V V V V Eigenvalues -- 0.24956 0.45500 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0.01498 0.00002 0.00010 0.00011 54 3PZ 0.02852 0.04523 0.00005 0.00011 -0.00002 55 4XX -0.00074 -0.00269 -0.00001 -0.00001 -0.00002 56 4YY -0.00028 -0.00080 -0.00001 -0.00001 -0.00001 57 4ZZ 0.00351 0.00489 0.00001 -0.00001 0.00006 58 4XY 0.00011 0.00005 0.00000 0.00000 0.00001 59 4XZ 0.00035 0.00014 -0.00001 0.00001 0.00000 60 4YZ 0.00297 0.00116 0.00002 0.00000 0.00003 26 27 28 29 30 26 6 H 1S 0.20651 27 2S 0.15098 0.25787 28 3PX 0.00000 0.00000 0.00007 29 3PY 0.00000 0.00000 0.00000 0.00011 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00020 31 7 N 1S 0.00000 0.00007 0.00000 0.00000 0.00000 32 2S -0.00003 -0.00142 0.00000 0.00000 0.00000 33 2PX -0.00007 -0.00260 0.00000 0.00000 0.00000 34 2PY -0.00001 -0.00019 0.00000 0.00000 0.00000 35 2PZ -0.00002 -0.00058 0.00000 0.00000 0.00000 36 3S -0.00159 -0.00921 0.00004 0.00000 -0.00001 37 3PX -0.00194 -0.00993 0.00011 0.00001 0.00002 38 3PY -0.00003 -0.00020 0.00000 0.00000 0.00000 39 3PZ -0.00010 -0.00059 0.00000 0.00000 0.00000 40 4XX 0.00002 0.00030 0.00000 0.00000 0.00000 41 4YY 0.00000 -0.00010 0.00000 0.00000 0.00000 42 4ZZ 0.00000 0.00006 0.00000 0.00000 0.00000 43 4XY 0.00001 0.00009 0.00000 0.00000 0.00000 44 4XZ 0.00003 0.00027 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00003 0.00000 0.00000 0.00000 46 8 B 1S -0.00164 -0.00449 -0.00001 -0.00002 -0.00007 47 2S 0.02551 0.04451 0.00008 0.00033 0.00098 48 2PX 0.00485 0.00519 0.00009 0.00004 0.00013 49 2PY 0.01960 0.02109 0.00010 0.00007 0.00066 50 2PZ 0.05846 0.06288 0.00031 0.00066 0.00037 51 3S 0.02295 0.04356 0.00002 0.00012 0.00036 52 3PX 0.00131 0.00202 0.00002 0.00001 0.00002 53 3PY 0.00953 0.01512 0.00002 0.00010 0.00012 54 3PZ 0.02843 0.04509 0.00005 0.00012 -0.00002 55 4XX -0.00074 -0.00269 -0.00001 -0.00001 -0.00002 56 4YY -0.00027 -0.00078 -0.00001 -0.00001 -0.00001 57 4ZZ 0.00349 0.00486 0.00001 -0.00001 0.00006 58 4XY 0.00012 0.00005 0.00000 0.00000 0.00001 59 4XZ 0.00035 0.00014 -0.00001 0.00001 0.00000 60 4YZ 0.00299 0.00117 0.00002 0.00000 0.00003 31 32 33 34 35 31 7 N 1S 2.05991 32 2S -0.02647 0.39926 33 2PX 0.00000 0.00000 0.60307 34 2PY 0.00000 0.00000 0.00000 0.50005 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.50005 36 3S -0.03326 0.33385 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.20259 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.13182 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.13182 40 4XX -0.00064 -0.00615 0.00000 0.00000 0.00000 41 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 42 4ZZ -0.00065 -0.00515 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00000 -0.00001 -0.00022 0.00000 0.00000 47 2S -0.00005 0.00050 0.00729 0.00000 0.00000 48 2PX -0.00094 0.01636 0.04451 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00032 51 3S 0.00059 -0.00895 0.00207 0.00000 0.00000 52 3PX -0.00015 0.00188 0.00657 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 -0.00275 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00275 55 4XX -0.00014 0.00360 0.00744 0.00000 0.00000 56 4YY 0.00000 -0.00015 -0.00049 0.00000 0.00000 57 4ZZ 0.00000 -0.00015 -0.00049 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00061 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00061 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 3S 0.48856 37 3PX 0.00000 0.25352 38 3PY 0.00000 0.00000 0.12921 39 3PZ 0.00000 0.00000 0.00000 0.12921 40 4XX -0.00764 0.00000 0.00000 0.00000 0.00051 41 4YY -0.00518 0.00000 0.00000 0.00000 0.00009 42 4ZZ -0.00518 0.00000 0.00000 0.00000 0.00009 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 B 1S 0.00025 -0.00273 0.00000 0.00000 -0.00005 47 2S -0.00444 0.01607 0.00000 0.00000 0.00089 48 2PX 0.04502 0.05583 0.00000 0.00000 -0.00162 49 2PY 0.00000 0.00000 0.00134 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00134 0.00000 51 3S -0.02821 0.00226 0.00000 0.00000 0.00108 52 3PX 0.00979 0.00779 0.00000 0.00000 -0.00032 53 3PY 0.00000 0.00000 -0.00346 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00346 0.00000 55 4XX 0.00847 0.00915 0.00000 0.00000 -0.00032 56 4YY -0.00170 -0.00334 0.00000 0.00000 0.00003 57 4ZZ -0.00170 -0.00334 0.00000 0.00000 0.00003 58 4XY 0.00000 0.00000 0.00077 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00077 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00067 42 4ZZ -0.00002 0.00067 43 4XY 0.00000 0.00000 0.00126 44 4XZ 0.00000 0.00000 0.00000 0.00126 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00049 46 8 B 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00010 -0.00010 0.00000 0.00000 0.00000 48 2PX -0.00009 -0.00009 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00100 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00100 0.00000 51 3S -0.00003 -0.00003 0.00000 0.00000 0.00000 52 3PX 0.00006 0.00006 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00052 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00052 0.00000 55 4XX -0.00003 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00001 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00009 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00009 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00001 46 47 48 49 50 46 8 B 1S 2.04321 47 2S 0.00018 0.18005 48 2PX 0.00000 0.00000 0.12482 49 2PY 0.00000 0.00000 0.00000 0.28477 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.28477 51 3S -0.02516 0.09821 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.01533 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.07333 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.07333 55 4XX -0.00149 -0.00393 0.00000 0.00000 0.00000 56 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 57 4ZZ -0.00187 0.00218 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.08854 52 3PX 0.00000 0.00549 53 3PY 0.00000 0.00000 0.04948 54 3PZ 0.00000 0.00000 0.00000 0.04948 55 4XX -0.00362 0.00000 0.00000 0.00000 0.00275 56 4YY 0.00291 0.00000 0.00000 0.00000 -0.00037 57 4ZZ 0.00291 0.00000 0.00000 0.00000 -0.00037 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00172 57 4ZZ -0.00001 0.00172 58 4XY 0.00000 0.00000 0.00018 59 4XZ 0.00000 0.00000 0.00000 0.00018 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00118 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16573 3 3PX 0.00657 4 3PY 0.01324 5 3PZ 0.00416 6 2 H 1S 0.50803 7 2S 0.16573 8 3PX 0.00657 9 3PY 0.00644 10 3PZ 0.01096 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.00657 14 3PY 0.00642 15 3PZ 0.01098 16 4 H 1S 0.52246 17 2S 0.58889 18 3PX 0.00090 19 3PY 0.00363 20 3PZ 0.00107 21 5 H 1S 0.52246 22 2S 0.58889 23 3PX 0.00090 24 3PY 0.00171 25 3PZ 0.00300 26 6 H 1S 0.52246 27 2S 0.58889 28 3PX 0.00090 29 3PY 0.00172 30 3PZ 0.00299 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.92303 34 2PY 0.80878 35 2PZ 0.80878 36 3S 0.84749 37 3PX 0.57287 38 3PY 0.43256 39 3PZ 0.43256 40 4XX -0.01309 41 4YY -0.01099 42 4ZZ -0.01099 43 4XY 0.00812 44 4XZ 0.00812 45 4YZ 0.00459 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.31529 49 2PY 0.60232 50 2PZ 0.60232 51 3S 0.33514 52 3PX 0.04272 53 3PY 0.25533 54 3PZ 0.25533 55 4XX 0.00903 56 4YY 0.01262 57 4ZZ 0.01262 58 4XY 0.00280 59 4XZ 0.00280 60 4YZ 0.00958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418971 -0.021357 -0.021357 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418971 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418971 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766716 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766713 -0.020038 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020038 0.766713 7 N 0.338484 0.338484 0.338484 -0.027546 -0.027546 -0.027546 8 B -0.017535 -0.017535 -0.017535 0.417342 0.417343 0.417343 7 8 1 H 0.338484 -0.017535 2 H 0.338484 -0.017535 3 H 0.338484 -0.017535 4 H -0.027546 0.417342 5 H -0.027546 0.417343 6 H -0.027546 0.417343 7 N 6.475922 0.182848 8 B 0.182848 3.582089 Mulliken charges: 1 1 H 0.302273 2 H 0.302273 3 H 0.302273 4 H -0.116959 5 H -0.116957 6 H -0.116957 7 N -0.591584 8 B 0.035639 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315234 8 B -0.315234 APT charges: 1 1 H 0.180591 2 H 0.180592 3 H 0.180591 4 H -0.235385 5 H -0.235386 6 H -0.235387 7 N -0.363333 8 B 0.527717 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178441 8 B -0.178441 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5651 Y= 0.0000 Z= 0.0000 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1082 YY= -15.5751 ZZ= -15.5751 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3554 YY= 0.1777 ZZ= 0.1777 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3935 YYY= 1.5918 ZZZ= 0.0062 XYY= -8.1087 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1087 YZZ= -1.5918 YYZ= -0.0062 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7229 YYYY= -34.2963 ZZZZ= -34.2963 XXXY= 0.0000 XXXZ= 0.0000 YYYX= -0.7843 YYYZ= 0.0000 ZZZX= -0.0031 ZZZY= 0.0000 XXYY= -23.5234 XXZZ= -23.5234 YYZZ= -11.4321 XXYZ= 0.0000 YYXZ= 0.0031 ZZXY= 0.7843 N-N= 4.043495324101D+01 E-N=-2.729564759297D+02 KE= 8.236638418892D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956808 2 O -6.674654 10.799453 3 O -0.947388 1.854136 4 O -0.547839 1.347937 5 O -0.547839 1.347937 6 O -0.503767 1.216539 7 O -0.346818 1.213973 8 O -0.266990 0.723205 9 O -0.266990 0.723204 10 V 0.028115 1.063502 11 V 0.105803 1.056160 12 V 0.105803 1.056160 13 V 0.185676 1.078837 14 V 0.220633 0.666549 15 V 0.220633 0.666550 16 V 0.249556 1.207398 17 V 0.455002 1.389708 18 V 0.455003 1.389708 19 V 0.478553 1.641498 20 V 0.652940 1.724201 21 V 0.652940 1.724201 22 V 0.668620 2.060975 23 V 0.788714 2.228182 24 V 0.801333 2.818009 25 V 0.801333 2.818011 26 V 0.887372 2.302801 27 V 0.956545 2.076314 28 V 0.956546 2.076315 29 V 0.999417 2.325141 30 V 1.184979 2.115826 31 V 1.184980 2.115829 32 V 1.441475 2.589154 33 V 1.549008 2.505684 34 V 1.549009 2.505686 35 V 1.660681 2.851512 36 V 1.760699 2.729961 37 V 1.760701 2.729963 38 V 2.005152 2.906544 39 V 2.086577 2.772312 40 V 2.180919 3.442019 41 V 2.180919 3.442020 42 V 2.270286 3.109384 43 V 2.270286 3.109386 44 V 2.294348 3.614708 45 V 2.443094 3.301695 46 V 2.443095 3.301693 47 V 2.447986 3.174354 48 V 2.691516 3.490046 49 V 2.691518 3.490049 50 V 2.724466 3.721893 51 V 2.906417 3.974054 52 V 2.906417 3.974055 53 V 3.040189 4.391614 54 V 3.163384 5.630176 55 V 3.218764 4.592787 56 V 3.218767 4.592795 57 V 3.401669 5.212718 58 V 3.401669 5.212722 59 V 3.637070 7.738852 60 V 4.113346 9.217329 Total kinetic energy from orbitals= 8.236638418892D+01 Exact polarizability: 22.953 0.000 24.110 0.000 0.000 24.110 Approx polarizability: 26.342 0.000 31.244 0.000 0.000 31.244 ******************************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: BH3-NH3 frequency optimisation Storage needed: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 0.56150 0.09976 2 H 1 S Ryd( 2S) 0.00110 0.55198 3 H 1 px Ryd( 2p) 0.00031 2.37499 4 H 1 py Ryd( 2p) 0.00056 2.91464 5 H 1 pz Ryd( 2p) 0.00022 2.29792 6 H 2 S Val( 1S) 0.56150 0.09976 7 H 2 S Ryd( 2S) 0.00110 0.55199 8 H 2 px Ryd( 2p) 0.00031 2.37499 9 H 2 py Ryd( 2p) 0.00031 2.45280 10 H 2 pz Ryd( 2p) 0.00048 2.75976 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55199 13 H 3 px Ryd( 2p) 0.00031 2.37499 14 H 3 py Ryd( 2p) 0.00031 2.45141 15 H 3 pz Ryd( 2p) 0.00048 2.76115 16 H 4 S Val( 1S) 1.05827 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00008 2.33620 19 H 4 py Ryd( 2p) 0.00029 2.90374 20 H 4 pz Ryd( 2p) 0.00001 2.33161 21 H 5 S Val( 1S) 1.05827 0.04387 22 H 5 S Ryd( 2S) 0.00014 0.80212 23 H 5 px Ryd( 2p) 0.00008 2.33620 24 H 5 py Ryd( 2p) 0.00008 2.47399 25 H 5 pz Ryd( 2p) 0.00022 2.76136 26 H 6 S Val( 1S) 1.05827 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00008 2.33620 29 H 6 py Ryd( 2p) 0.00008 2.47529 30 H 6 pz Ryd( 2p) 0.00022 2.76006 31 N 7 S Cor( 1S) 1.99973 -14.26088 32 N 7 S Val( 2S) 1.43848 -0.67187 33 N 7 S Ryd( 3S) 0.00104 1.39021 34 N 7 S Ryd( 4S) 0.00000 3.83675 35 N 7 px Val( 2p) 1.62711 -0.30118 36 N 7 px Ryd( 3p) 0.00337 0.79996 37 N 7 py Val( 2p) 1.44429 -0.27996 38 N 7 py Ryd( 3p) 0.00046 0.76248 39 N 7 pz Val( 2p) 1.44429 -0.27996 40 N 7 pz Ryd( 3p) 0.00046 0.76248 41 N 7 dxy Ryd( 3d) 0.00111 2.16250 42 N 7 dxz Ryd( 3d) 0.00111 2.16250 43 N 7 dyz Ryd( 3d) 0.00029 2.38733 44 N 7 dx2y2 Ryd( 3d) 0.00010 2.32237 45 N 7 dz2 Ryd( 3d) 0.00023 2.36567 46 B 8 S Cor( 1S) 1.99948 -6.58903 47 B 8 S Val( 2S) 0.85099 0.04279 48 B 8 S Ryd( 3S) 0.00019 0.80499 49 B 8 S Ryd( 4S) 0.00001 3.57321 50 B 8 px Val( 2p) 0.40526 0.09575 51 B 8 px Ryd( 3p) 0.00133 0.48330 52 B 8 py Val( 2p) 0.95392 0.11550 53 B 8 py Ryd( 3p) 0.00097 0.44952 54 B 8 pz Val( 2p) 0.95392 0.11550 55 B 8 pz Ryd( 3p) 0.00097 0.44952 56 B 8 dxy Ryd( 3d) 0.00008 1.70339 57 B 8 dxz Ryd( 3d) 0.00008 1.70339 58 B 8 dyz Ryd( 3d) 0.00093 1.98433 59 B 8 dx2y2 Ryd( 3d) 0.00130 1.95016 60 B 8 dz2 Ryd( 3d) 0.00105 1.97294 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 0.43631 0.00000 0.56150 0.00219 0.56369 H 2 0.43631 0.00000 0.56150 0.00219 0.56369 H 3 0.43631 0.00000 0.56150 0.00219 0.56369 H 4 -0.05878 0.00000 1.05827 0.00052 1.05878 H 5 -0.05878 0.00000 1.05827 0.00052 1.05878 H 6 -0.05878 0.00000 1.05827 0.00052 1.05878 N 7 -0.96209 1.99973 5.95417 0.00819 7.96209 B 8 -0.17049 1.99948 3.16409 0.00692 5.17049 ======================================================================= * 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 ---------------------------------------------------------------------------- H 1 1S( 0.56) H 2 1S( 0.56) H 3 1S( 0.56) H 4 1S( 1.06) H 5 1S( 1.06) H 6 1S( 1.06) N 7 [core]2S( 1.44)2p( 4.52) B 8 [core]2S( 0.85)2p( 2.31) 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 17.95499 0.04501 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95578 ( 99.684% of 14) ================== ============================ Total Lewis 17.95499 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03580 ( 0.199% of 18) Rydberg non-Lewis 0.00921 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04501 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99648) BD ( 1) H 1 - N 7 ( 27.86%) 0.5278* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 -0.0312 0.0000 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0045 0.8160 0.0146 -0.0011 0.0000 -0.0199 0.0000 0.0000 -0.0075 -0.0088 2. (1.99648) BD ( 1) H 2 - N 7 ( 27.86%) 0.5278* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 0.0156 0.0270 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0045 -0.4089 -0.0073 -0.7062 -0.0126 0.0100 0.0172 0.0099 0.0010 0.0059 3. (1.99648) BD ( 1) H 3 - N 7 ( 27.86%) 0.5278* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 0.0156 -0.0270 ( 72.14%) 0.8494* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0045 -0.4071 -0.0073 0.7072 0.0127 0.0099 -0.0172 -0.0098 0.0011 0.0060 4. (1.99085) BD ( 1) H 4 - B 8 ( 53.13%) 0.7289* H 4 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 0.0162 0.0000 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 -0.8161 0.0070 0.0011 0.0000 -0.0040 0.0000 -0.0001 -0.0263 -0.0141 5. (1.99085) BD ( 1) H 5 - B 8 ( 53.13%) 0.7289* H 5 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 -0.0081 0.0140 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 0.4071 -0.0035 -0.7073 0.0060 0.0020 -0.0035 -0.0219 -0.0072 0.0189 6. (1.99085) BD ( 1) H 6 - B 8 ( 53.13%) 0.7289* H 6 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0080 -0.0081 -0.0140 ( 46.87%) 0.6846* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 0.2260 0.0155 0.4090 -0.0035 0.7062 -0.0060 0.0020 0.0035 0.0220 -0.0073 0.0188 7. (1.99381) BD ( 1) N 7 - B 8 ( 81.89%) 0.9049* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) 0.0001 0.5943 0.0161 0.0003 0.8029 -0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0021 0.0012 ( 18.11%) 0.4256* B 8 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 8. (1.99973) CR ( 1) N 7 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 9. (1.99947) CR ( 1) B 8 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 10. (0.00119) RY*( 1) H 1 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.2941 -0.0415 0.0001 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0013 1.0000 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.9448 0.1385 -0.0001 13. (0.00001) RY*( 4) H 1 s( 0.10%)p99.99( 99.90%) 14. (0.00119) RY*( 1) H 2 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.2941 0.0208 0.0359 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.8654 -0.5011 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.9448 -0.0694 -0.1198 17. (0.00001) RY*( 4) H 2 s( 0.10%)p99.99( 99.90%) 18. (0.00119) RY*( 1) H 3 s( 91.18%)p 0.10( 8.82%) 0.0017 0.9549 -0.2941 0.0207 -0.0360 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.8667 0.4989 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 0.9448 -0.0691 0.1200 21. (0.00001) RY*( 4) H 3 s( 0.10%)p99.99( 99.90%) 22. (0.00014) RY*( 1) H 4 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.1384 -0.0343 0.0000 23. (0.00001) RY*( 2) H 4 s( 1.92%)p50.95( 98.08%) 24. (0.00001) RY*( 3) H 4 s( 0.14%)p99.99( 99.86%) 25. (0.00001) RY*( 4) H 4 s( 0.00%)p 1.00(100.00%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.1384 0.0171 -0.0298 27. (0.00001) RY*( 2) H 5 s( 1.92%)p50.95( 98.08%) 28. (0.00001) RY*( 3) H 5 s( 0.04%)p99.99( 99.96%) 29. (0.00001) RY*( 4) H 5 s( 0.11%)p99.99( 99.89%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.1384 0.0172 0.0297 31. (0.00001) RY*( 2) H 6 s( 1.92%)p50.95( 98.08%) 32. (0.00001) RY*( 3) H 6 s( 0.04%)p99.99( 99.96%) 33. (0.00001) RY*( 4) H 6 s( 0.11%)p99.99( 99.89%) 34. (0.00048) RY*( 1) N 7 s( 59.91%)p 0.63( 37.73%)d 0.04( 2.36%) 0.0000 -0.0191 0.7731 -0.0316 -0.0350 -0.6133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1329 0.0768 35. (0.00032) RY*( 2) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0258 0.0560 0.0000 0.0000 0.9734 -0.0002 0.0008 0.1102 0.1909 36. (0.00032) RY*( 3) N 7 s( 0.00%)p 1.00( 0.38%)d99.99( 99.62%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0258 0.0561 0.0002 0.9734 0.2205 -0.0004 -0.0007 37. (0.00003) RY*( 4) N 7 s( 38.63%)p 1.59( 61.31%)d 0.00( 0.06%) 38. (0.00000) RY*( 5) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 39. (0.00000) RY*( 6) N 7 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 40. (0.00000) RY*( 7) N 7 s( 0.00%)p 1.00( 99.69%)d 0.00( 0.31%) 41. (0.00000) RY*( 8) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 42. (0.00000) RY*( 9) N 7 s( 1.38%)p 0.31( 0.43%)d71.22( 98.19%) 43. (0.00000) RY*(10) N 7 s( 0.47%)p 0.32( 0.15%)d99.99( 99.38%) 44. (0.00100) RY*( 1) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0133 0.9614 0.0000 -0.0001 -0.2436 0.0000 -0.0005 -0.0634 -0.1099 45. (0.00100) RY*( 2) B 8 s( 0.00%)p 1.00( 92.45%)d 0.08( 7.55%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0133 0.9614 0.0000 -0.2436 -0.1269 0.0002 0.0004 46. (0.00067) RY*( 3) B 8 s( 1.84%)p50.81( 93.54%)d 2.51( 4.62%) 0.0000 0.0148 -0.0567 0.1224 0.0470 -0.9660 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1861 -0.1074 47. (0.00002) RY*( 4) B 8 s( 98.99%)p 0.00( 0.14%)d 0.01( 0.87%) 48. (0.00000) RY*( 5) B 8 s( 98.41%)p 0.02( 1.59%)d 0.00( 0.00%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 6.04%)d15.57( 93.96%) 51. (0.00000) RY*( 8) B 8 s( 0.00%)p 1.00( 1.61%)d61.16( 98.39%) 52. (0.00000) RY*( 9) B 8 s( 0.56%)p 7.49( 4.23%)d99.99( 95.21%) 53. (0.00000) RY*(10) B 8 s( 0.18%)p13.51( 2.45%)d99.99( 97.37%) 54. (0.00812) BD*( 1) H 1 - N 7 ( 72.14%) 0.8494* H 1 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 -0.0312 0.0000 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0045 0.8160 0.0146 -0.0011 0.0000 -0.0199 0.0000 0.0000 -0.0075 -0.0088 55. (0.00812) BD*( 1) H 2 - N 7 ( 72.14%) 0.8494* H 2 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 0.0156 0.0270 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0045 -0.4089 -0.0073 -0.7062 -0.0126 0.0100 0.0172 0.0099 0.0010 0.0059 56. (0.00812) BD*( 1) H 3 - N 7 ( 72.14%) 0.8494* H 3 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0049 0.0156 -0.0270 ( 27.86%) -0.5278* N 7 s( 21.53%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.3435 -0.0045 -0.4071 -0.0073 0.7072 0.0127 0.0099 -0.0172 -0.0098 0.0011 0.0060 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.87%) 0.6846* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 -0.0162 0.0000 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2260 -0.0155 0.8161 -0.0070 -0.0011 0.0000 0.0040 0.0000 0.0001 0.0263 0.0141 58. (0.00206) BD*( 1) H 5 - B 8 ( 46.87%) 0.6846* H 5 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 0.0081 -0.0140 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2260 -0.0155 -0.4071 0.0035 0.7073 -0.0060 -0.0020 0.0035 0.0219 0.0072 -0.0189 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.87%) 0.6846* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0080 0.0081 0.0140 ( 53.13%) -0.7289* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) 0.0001 -0.5308 -0.0027 0.0000 -0.2260 -0.0155 -0.4090 0.0035 -0.7062 0.0060 -0.0020 -0.0035 -0.0220 0.0073 -0.0188 60. (0.00526) BD*( 1) N 7 - B 8 ( 18.11%) 0.4256* N 7 s( 35.34%)p 1.83( 64.66%)d 0.00( 0.00%) -0.0001 -0.5943 -0.0161 -0.0003 -0.8029 0.0434 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0021 -0.0012 ( 81.89%) -0.9049* B 8 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 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) H 1 - N 7 89.9 291.0 -- -- -- 90.1 112.7 1.7 2. BD ( 1) H 2 - N 7 36.1 52.5 -- -- -- 143.0 230.1 1.7 3. BD ( 1) H 3 - N 7 144.0 52.4 -- -- -- 36.9 230.0 1.7 4. BD ( 1) H 4 - B 8 90.1 104.6 -- -- -- 89.9 286.6 2.0 5. BD ( 1) H 5 - B 8 33.0 242.4 -- -- -- 146.1 59.1 2.0 6. BD ( 1) H 6 - B 8 146.9 242.5 -- -- -- 34.0 59.2 2.0 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) H 1 - N 7 / 44. RY*( 1) B 8 0.52 1.22 0.023 1. BD ( 1) H 1 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 2. BD ( 1) H 2 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 3. BD ( 1) H 3 - N 7 / 60. BD*( 1) N 7 - B 8 0.81 0.94 0.025 4. BD ( 1) H 4 - B 8 / 54. BD*( 1) H 1 - N 7 2.15 0.76 0.036 4. BD ( 1) H 4 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 5. BD ( 1) H 5 - B 8 / 56. BD*( 1) H 3 - N 7 2.15 0.76 0.036 5. BD ( 1) H 5 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 6. BD ( 1) H 6 - B 8 / 55. BD*( 1) H 2 - N 7 2.15 0.76 0.036 6. BD ( 1) H 6 - B 8 / 60. BD*( 1) N 7 - B 8 0.54 0.61 0.016 7. BD ( 1) N 7 - B 8 / 10. RY*( 1) H 1 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 14. RY*( 1) H 2 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 18. RY*( 1) H 3 0.73 1.32 0.028 7. BD ( 1) N 7 - B 8 / 54. BD*( 1) H 1 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 55. BD*( 1) H 2 - N 7 1.47 1.02 0.035 7. BD ( 1) N 7 - B 8 / 56. BD*( 1) H 3 - N 7 1.47 1.02 0.035 8. CR ( 1) N 7 / 46. RY*( 3) B 8 0.92 14.87 0.104 8. CR ( 1) N 7 / 60. BD*( 1) N 7 - B 8 0.51 14.53 0.077 9. CR ( 1) B 8 / 60. BD*( 1) N 7 - B 8 1.02 6.86 0.075 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - N 7 1.99648 -0.67477 60(g),44(v) 2. BD ( 1) H 2 - N 7 1.99648 -0.67477 60(g) 3. BD ( 1) H 3 - N 7 1.99648 -0.67477 60(g) 4. BD ( 1) H 4 - B 8 1.99085 -0.33981 54(v),60(g) 5. BD ( 1) H 5 - B 8 1.99085 -0.33981 56(v),60(g) 6. BD ( 1) H 6 - B 8 1.99085 -0.33981 55(v),60(g) 7. BD ( 1) N 7 - B 8 1.99381 -0.59796 54(g),55(g),56(g),10(v) 14(v),18(v) 8. CR ( 1) N 7 1.99973 -14.26075 46(v),60(g) 9. CR ( 1) B 8 1.99947 -6.58909 60(g) 10. RY*( 1) H 1 0.00119 0.71999 11. RY*( 2) H 1 0.00022 2.29792 12. RY*( 3) H 1 0.00021 2.15137 13. RY*( 4) H 1 0.00001 2.96011 14. RY*( 1) H 2 0.00119 0.72001 15. RY*( 2) H 2 0.00022 2.29792 16. RY*( 3) H 2 0.00021 2.15136 17. RY*( 4) H 2 0.00001 2.96011 18. RY*( 1) H 3 0.00119 0.72000 19. RY*( 2) H 3 0.00022 2.29792 20. RY*( 3) H 3 0.00021 2.15136 21. RY*( 4) H 3 0.00001 2.96011 22. RY*( 1) H 4 0.00014 0.83238 23. RY*( 2) H 4 0.00001 2.30133 24. RY*( 3) H 4 0.00001 2.90616 25. RY*( 4) H 4 0.00001 2.33161 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.30133 28. RY*( 3) H 5 0.00001 2.47444 29. RY*( 4) H 5 0.00001 2.76333 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.30133 32. RY*( 3) H 6 0.00001 2.47574 33. RY*( 4) H 6 0.00001 2.76203 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28892 36. RY*( 3) N 7 0.00032 2.28891 37. RY*( 4) N 7 0.00003 0.95480 38. RY*( 5) N 7 0.00000 0.76438 39. RY*( 6) N 7 0.00000 3.82321 40. RY*( 7) N 7 0.00000 0.76437 41. RY*( 8) N 7 0.00000 2.25286 42. RY*( 9) N 7 0.00000 2.28718 43. RY*( 10) N 7 0.00000 2.26458 44. RY*( 1) B 8 0.00100 0.54822 45. RY*( 2) B 8 0.00100 0.54822 46. RY*( 3) B 8 0.00067 0.60728 47. RY*( 4) B 8 0.00002 0.82440 48. RY*( 5) B 8 0.00000 3.51455 49. RY*( 6) B 8 0.00000 1.63810 50. RY*( 7) B 8 0.00000 1.63811 51. RY*( 8) B 8 0.00000 1.94468 52. RY*( 9) B 8 0.00000 1.86226 53. RY*( 10) B 8 0.00000 1.91821 54. BD*( 1) H 1 - N 7 0.00812 0.41800 55. BD*( 1) H 2 - N 7 0.00812 0.41800 56. BD*( 1) H 3 - N 7 0.00812 0.41800 57. BD*( 1) H 4 - B 8 0.00206 0.48687 58. BD*( 1) H 5 - B 8 0.00206 0.48687 59. BD*( 1) H 6 - B 8 0.00206 0.48687 60. BD*( 1) N 7 - B 8 0.00526 0.26753 ------------------------------- Total Lewis 17.95499 ( 99.7499%) Valence non-Lewis 0.03580 ( 0.1989%) Rydberg non-Lewis 0.00921 ( 0.0512%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0006 0.0011 0.0012 16.8436 17.4462 37.3291 Low frequencies --- 265.8243 632.2043 639.3227 Diagonal vibrational polarizability: 5.0259267 2.5468694 2.5467316 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 265.8243 632.2043 639.3227 Red. masses -- 1.0078 5.0013 1.0452 Frc consts -- 0.0420 1.1777 0.2517 IR Inten -- 0.0000 14.0340 3.5516 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.45 0.36 0.00 0.00 0.59 0.17 0.00 2 1 0.00 -0.39 0.22 0.36 0.00 0.00 -0.30 0.20 -0.01 3 1 0.00 0.39 0.22 0.36 0.00 0.00 -0.28 0.20 0.02 4 1 0.00 0.00 -0.36 -0.29 0.03 0.00 0.46 0.11 0.00 5 1 0.00 0.32 0.18 -0.29 -0.02 0.03 -0.22 0.14 0.02 6 1 0.00 -0.31 0.18 -0.29 -0.02 -0.03 -0.24 0.14 -0.02 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 -0.05 0.00 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 -0.03 0.00 4 5 6 A A A Frequencies -- 639.3795 1069.3442 1069.3565 Red. masses -- 1.0452 1.3345 1.3345 Frc consts -- 0.2517 0.8991 0.8991 IR Inten -- 3.5481 40.5040 40.5081 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.21 -0.45 -0.07 0.00 0.02 0.00 -0.13 2 1 -0.50 -0.02 0.18 0.24 -0.11 0.02 0.38 0.03 -0.08 3 1 0.51 0.01 0.18 0.21 -0.11 -0.03 -0.40 -0.02 -0.08 4 1 -0.01 0.00 0.15 0.63 0.04 0.01 -0.02 0.00 0.17 5 1 0.40 0.02 0.12 -0.29 0.14 0.06 0.56 0.05 0.07 6 1 -0.39 -0.02 0.12 -0.34 0.13 -0.05 -0.53 -0.06 0.07 7 7 0.00 0.00 -0.05 0.00 0.11 0.00 0.00 0.00 0.11 8 5 0.00 0.00 -0.03 0.00 -0.14 0.00 0.00 0.00 -0.14 7 8 9 A A A Frequencies -- 1196.4701 1203.7820 1203.7840 Red. masses -- 1.1451 1.0609 1.0609 Frc consts -- 0.9659 0.9058 0.9058 IR Inten -- 109.0447 3.4975 3.4981 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 -0.01 0.00 -0.02 0.02 0.00 -0.01 2 1 -0.02 0.00 0.00 -0.01 0.01 -0.01 -0.02 -0.01 0.01 3 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 -0.01 4 1 0.55 0.17 0.00 0.10 0.05 0.70 -0.26 -0.12 0.28 5 1 0.55 -0.09 0.15 -0.28 0.16 -0.06 0.04 0.64 0.39 6 1 0.55 -0.09 -0.15 0.17 -0.55 0.22 0.22 0.35 -0.32 7 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 5 -0.11 0.00 0.00 0.00 0.03 -0.07 0.00 -0.07 -0.03 10 11 12 A A A Frequencies -- 1329.3221 1676.2220 1676.2239 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2277 1.7474 1.7474 IR Inten -- 113.5380 27.5508 27.5530 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.21 0.00 -0.29 -0.15 0.03 0.01 0.01 0.75 2 1 0.53 -0.11 -0.18 0.15 0.51 -0.39 0.24 -0.41 0.09 3 1 0.53 -0.11 0.18 0.13 0.54 0.39 -0.25 0.37 0.06 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.02 5 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 0.00 6 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 -0.01 0.00 7 7 -0.11 0.00 0.00 0.00 -0.06 0.00 0.00 0.00 -0.06 8 5 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 13 14 15 A A A Frequencies -- 2470.3516 2530.2870 2530.2970 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2159 IR Inten -- 67.2098 231.3321 231.3240 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 2 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 3 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 4 1 -0.15 0.56 0.00 0.01 -0.03 -0.01 -0.21 0.78 0.00 5 1 -0.15 -0.28 0.48 -0.19 -0.35 0.59 0.10 0.17 -0.33 6 1 -0.15 -0.28 -0.48 0.18 0.34 0.57 0.11 0.20 0.36 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.04 0.00 0.00 0.00 0.00 -0.10 0.00 -0.10 0.00 16 17 18 A A A Frequencies -- 3462.6488 3579.5931 3579.6012 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2550 8.2447 8.2448 IR Inten -- 2.5090 27.9220 27.9232 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 0.55 0.00 -0.28 0.76 0.00 -0.01 0.02 -0.02 2 1 -0.18 -0.27 -0.47 0.14 0.17 0.32 0.25 0.34 0.58 3 1 -0.18 -0.27 0.48 0.15 0.19 -0.35 -0.24 -0.33 0.56 4 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 7 7 0.04 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 -0.08 8 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.56484 103.13248 103.13250 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46847 17.49925 17.49925 Zero-point vibrational energy 183949.9 (Joules/Mol) 43.96507 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.46 909.60 919.84 919.92 1538.55 (Kelvin) 1538.56 1721.45 1731.97 1731.97 1912.60 2411.71 2411.71 3554.28 3640.51 3640.53 4981.97 5150.23 5150.24 Zero-point correction= 0.070063 (Hartree/Particle) Thermal correction to Energy= 0.073903 Thermal correction to Enthalpy= 0.074847 Thermal correction to Gibbs Free Energy= 0.046566 Sum of electronic and zero-point Energies= -83.154626 Sum of electronic and thermal Energies= -83.150786 Sum of electronic and thermal Enthalpies= -83.149841 Sum of electronic and thermal Free Energies= -83.178123 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.375 12.007 59.524 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.598 6.045 3.094 Vibration 1 0.672 1.736 1.623 Q Log10(Q) Ln(Q) Total Bot 0.381264D-21 -21.418774 -49.318549 Total V=0 0.642404D+11 10.807808 24.885898 Vib (Bot) 0.968465D-32 -32.013916 -73.714765 Vib (Bot) 1 0.728565D+00 -0.137532 -0.316678 Vib (V=0) 0.163180D+01 0.212666 0.489682 Vib (V=0) 1 0.138363D+01 0.141021 0.324712 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663244 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000052400 -0.000098091 -0.000000085 2 1 0.000051821 0.000049489 0.000085587 3 1 0.000051920 0.000049439 -0.000085565 4 1 -0.000040548 0.000116359 -0.000000048 5 1 -0.000039859 -0.000057551 0.000099379 6 1 -0.000039866 -0.000057532 -0.000099332 7 7 -0.000056596 -0.000000588 0.000000033 8 5 0.000020728 -0.000001524 0.000000031 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116359 RMS 0.000059739 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000122924 RMS 0.000057613 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00171 0.03560 0.03560 0.04218 0.04218 Eigenvalues --- 0.08070 0.09027 0.09027 0.10263 0.15513 Eigenvalues --- 0.15513 0.19047 0.22150 0.22150 0.23088 Eigenvalues --- 0.44918 0.44918 0.44983 Angle between quadratic step and forces= 23.18 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00032014 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R2 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R3 1.92488 -0.00011 0.00000 -0.00025 -0.00025 1.92463 R4 2.28665 -0.00012 0.00000 -0.00052 -0.00052 2.28613 R5 2.28664 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R6 2.28664 -0.00012 0.00000 -0.00051 -0.00051 2.28614 R7 3.15219 -0.00010 0.00000 -0.00068 -0.00068 3.15151 A1 1.88266 0.00001 0.00000 0.00013 0.00013 1.88279 A2 1.88266 0.00001 0.00000 0.00013 0.00013 1.88279 A3 1.93784 -0.00001 0.00000 -0.00013 -0.00013 1.93771 A4 1.88266 0.00001 0.00000 0.00013 0.00013 1.88279 A5 1.93783 -0.00001 0.00000 -0.00011 -0.00011 1.93772 A6 1.93783 -0.00001 0.00000 -0.00012 -0.00012 1.93772 A7 1.98748 0.00001 0.00000 -0.00001 -0.00001 1.98747 A8 1.98748 0.00001 0.00000 -0.00001 -0.00001 1.98747 A9 1.82555 -0.00001 0.00000 0.00001 0.00001 1.82557 A10 1.98748 0.00001 0.00000 -0.00001 -0.00001 1.98747 A11 1.82556 -0.00001 0.00000 0.00001 0.00001 1.82557 A12 1.82556 -0.00001 0.00000 0.00001 0.00001 1.82557 D1 3.14159 0.00000 0.00000 0.00001 0.00001 -3.14159 D2 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04720 D3 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D4 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D5 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D6 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D7 1.04719 0.00000 0.00000 0.00001 0.00001 1.04720 D8 3.14158 0.00000 0.00000 0.00001 0.00001 -3.14159 D9 -1.04720 0.00000 0.00000 0.00001 0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000123 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.000585 0.001800 YES RMS Displacement 0.000320 0.001200 YES Predicted change in Energy=-1.738521D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 -DE/DX = -0.0001 ! ! R2 R(2,7) 1.0186 -DE/DX = -0.0001 ! ! R3 R(3,7) 1.0186 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.21 -DE/DX = -0.0001 ! ! R5 R(5,8) 1.21 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.21 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.6681 -DE/DX = -0.0001 ! ! A1 A(1,7,2) 107.8687 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8687 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0301 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8686 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0296 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0297 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8744 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8743 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5966 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8744 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5969 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.597 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) -180.0004 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0004 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 59.9997 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -60.0002 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 59.9997 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) -180.0001 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 59.9995 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) -180.0005 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -60.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-CHWS-286|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JC5516|23 -May-2018|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||BH3-NH3 frequency optimisation||0,1|H,-2.2224781056,1.2 448995455,-0.0000332318|H,-2.2223864773,-0.1812544513,-0.8233893839|H, -2.2224011631,-0.181224368,0.8233737274|H,0.1161825246,-0.8767203199,0 .0000305086|H,0.1161034595,0.8797338141,-1.0141141464|H,0.1160883186,0 .8797823625,1.0140900302|N,-1.8568922768,0.2941622339,-0.0000132707|B, -0.1888242398,0.2942513032,-0.0000002334||Version=EM64W-G09RevD.01|Sta te=1-A|HF=-83.2246889|RMSD=1.539e-010|RMSF=5.974e-005|ZeroPoint=0.0700 628|Thermal=0.0739033|Dipole=-2.1894888,-0.0001163,-0.0000173|DipoleDe riv=0.1660436,0.0605698,-0.0000016,0.0372384,0.1719163,0.0000009,-0.00 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THEY ARE BUT BROKEN LIGHTS OF THEE, AND THOU, OH LORD, ART MORE THAN THEY. ------------------- LET KNOWLEDGE GROW FROM MORE TO MORE, BUT MORE OF REVERENCE IN US DWELL. THAT MIND AND SOUL, ACCORDING WELL, MAY MAKE ONE MUSIC AS BEFORE..... ------------------- LORD TENNYSON Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 23 16:49:33 2018.