Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8912. 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 16-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\zz1617\Desktop\3rd year lab\NH3BH3_ZIHANG_fre.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=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; ------------------------ NH3BH3 frequency and MOs ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.0968 0.95076 -0.00126 H -1.09679 -0.47647 -0.82275 H -1.0968 -0.47429 0.82401 H 1.24175 -1.17099 0.00156 H 1.24175 0.58414 -1.01488 H 1.24175 0.58684 1.01332 N -0.73127 0. 0. B 0.9368 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. 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 -1.096802 0.950757 -0.001258 2 1 0 -1.096793 -0.476470 -0.822752 3 1 0 -1.096795 -0.474291 0.824010 4 1 0 1.241745 -1.170986 0.001557 5 1 0 1.241752 0.584143 -1.014879 6 1 0 1.241753 0.586838 1.013323 7 7 0 -0.731267 0.000001 0.000000 8 5 0 0.936801 0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646763 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574995 2.574992 0.000000 5 H 2.575008 2.574996 3.157625 2.028206 0.000000 6 H 2.575005 3.157625 2.575003 2.028205 2.028204 7 N 1.018604 1.018604 1.018605 2.294339 2.294342 8 B 2.244879 2.244872 2.244874 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 This structure is nearly, but not quite of a higher symmetry. Consider Symm=Loose if the higher symmetry is desired. 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 -0.163795 0.631085 -1.296849 2 1 0 0.981086 -0.499401 -0.946027 3 1 0 -0.612597 -0.914136 -0.946565 4 1 0 0.208517 -0.803216 1.491478 5 1 0 0.761285 1.099928 1.060073 6 1 0 -1.201546 0.589140 1.059412 7 7 0 0.045491 -0.173893 -0.708832 8 5 0 -0.058278 0.222770 0.908060 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684866 17.4992529 17.4992499 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 40.4349548919 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 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587155. 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) = -83.2246902060 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -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=2557731. 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 1.84D+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 1.18D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.34D-04 7.84D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.72D-07 3.42D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.46D-10 6.32D-06. 5 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= 3.55D-15 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 23.73 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 1.44148 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 2.44310 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 -0.16801 0.21648 2 2S -0.00040 0.00134 0.01201 -0.09478 0.12212 3 3PX -0.00002 0.00002 0.00418 0.00816 0.00870 4 3PY 0.00007 -0.00007 -0.01606 0.00685 -0.00382 5 3PZ -0.00005 0.00025 0.00966 -0.00529 0.00683 6 2 H 1S 0.00022 0.00012 0.13830 0.27148 0.03726 7 2S -0.00040 0.00134 0.01201 0.15315 0.02102 8 3PX 0.00008 -0.00014 -0.01805 -0.00975 0.00201 9 3PY -0.00003 0.00009 0.00589 0.00231 0.01185 10 3PZ -0.00002 0.00020 0.00285 0.00549 -0.00186 11 3 H 1S 0.00022 0.00012 0.13830 -0.10347 -0.25374 12 2S -0.00040 0.00134 0.01201 -0.05837 -0.14314 13 3PX -0.00005 0.00008 0.01289 0.00546 -0.00902 14 3PY -0.00006 0.00014 0.01394 -0.01075 -0.00424 15 3PZ -0.00002 0.00020 0.00286 0.00044 -0.00579 16 4 H 1S 0.00004 -0.00063 0.00783 0.01238 -0.01595 17 2S 0.00008 0.00507 0.00792 0.01186 -0.01528 18 3PX 0.00000 -0.00007 -0.00028 0.00065 0.00060 19 3PY 0.00002 0.00026 0.00106 0.00035 -0.00008 20 3PZ 0.00002 -0.00016 -0.00114 -0.00042 0.00054 21 5 H 1S 0.00004 -0.00063 0.00783 0.00762 0.01869 22 2S 0.00008 0.00507 0.00792 0.00730 0.01791 23 3PX -0.00001 -0.00021 -0.00091 0.00048 -0.00050 24 3PY 0.00000 -0.00023 -0.00112 -0.00075 -0.00018 25 3PZ 0.00002 -0.00006 -0.00064 -0.00002 -0.00056 26 6 H 1S 0.00004 -0.00063 0.00783 -0.02000 -0.00275 27 2S 0.00008 0.00507 0.00792 -0.01916 -0.00263 28 3PX 0.00001 0.00029 0.00134 -0.00049 0.00018 29 3PY 0.00000 -0.00010 -0.00053 0.00013 0.00088 30 3PZ 0.00002 -0.00005 -0.00064 0.00054 -0.00012 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 0.00005 0.00002 0.00398 0.45235 0.19821 34 2PY -0.00020 -0.00008 -0.01521 -0.18615 0.44312 35 2PZ -0.00083 -0.00035 -0.06198 0.07470 -0.09599 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX -0.00002 -0.00011 0.00130 0.23138 0.10138 38 3PY 0.00008 0.00041 -0.00496 -0.09522 0.22665 39 3PZ 0.00032 0.00165 -0.02022 0.03821 -0.04910 40 4XX -0.00828 -0.00020 -0.00879 0.01324 -0.00417 41 4YY -0.00829 -0.00022 -0.00874 -0.00785 -0.00276 42 4ZZ -0.00846 -0.00056 -0.00788 -0.00539 0.00693 43 4XY 0.00000 0.00001 -0.00002 -0.01012 -0.01357 44 4XZ 0.00001 0.00003 -0.00007 -0.01488 -0.00502 45 4YZ -0.00005 -0.00010 0.00026 0.00912 -0.01806 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 0.00001 0.00009 0.00258 0.04334 0.01899 49 2PY -0.00005 -0.00035 -0.00987 -0.01784 0.04246 50 2PZ -0.00020 -0.00141 -0.04025 0.00716 -0.00920 51 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 52 3PX -0.00001 -0.00008 -0.00058 -0.00165 -0.00072 53 3PY 0.00006 0.00032 0.00222 0.00068 -0.00162 54 3PZ 0.00023 0.00130 0.00905 -0.00027 0.00035 55 4XX 0.00000 -0.00921 -0.00336 0.00000 0.00063 56 4YY 0.00002 -0.00921 -0.00248 0.00182 -0.00297 57 4ZZ 0.00043 -0.00923 0.01242 -0.00182 0.00234 58 4XY -0.00001 0.00000 -0.00029 -0.00141 0.00052 59 4XZ -0.00003 0.00000 -0.00117 -0.00654 -0.00310 60 4YZ 0.00012 -0.00001 0.00449 0.00223 -0.00587 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 0.00560 -0.06601 -0.06482 2 2S -0.03295 -0.06123 0.00589 -0.06947 -0.84306 3 3PX -0.00200 -0.00134 -0.00163 -0.00055 0.00275 4 3PY 0.00769 0.00512 -0.00056 0.00153 -0.01059 5 3PZ 0.00644 0.00892 -0.00016 0.00191 0.00527 6 2 H 1S -0.06601 -0.04112 -0.05997 0.02816 -0.06482 7 2S -0.03295 -0.06123 -0.06311 0.02963 -0.84307 8 3PX 0.00537 0.00220 0.00063 -0.00081 -0.01158 9 3PY 0.00041 0.00163 -0.00045 -0.00157 0.00356 10 3PZ 0.00870 0.01001 0.00226 -0.00066 0.00088 11 3 H 1S -0.06601 -0.04112 0.05437 0.03786 -0.06482 12 2S -0.03295 -0.06123 0.05722 0.03984 -0.84306 13 3PX -0.00490 -0.00272 0.00008 0.00151 0.00837 14 3PY -0.00226 0.00035 0.00085 -0.00085 0.00875 15 3PZ 0.00869 0.01001 -0.00212 -0.00103 0.00088 16 4 H 1S 0.10019 -0.13724 0.02298 -0.27090 0.01760 17 2S 0.07595 -0.14667 0.02689 -0.31697 -0.10497 18 3PX -0.00160 0.00150 0.00514 0.00149 -0.00069 19 3PY 0.00616 -0.00577 0.00170 -0.00393 0.00266 20 3PZ -0.00466 0.00084 -0.00052 0.00615 0.00404 21 5 H 1S 0.10019 -0.13724 0.22311 0.15535 0.01760 22 2S 0.07595 -0.14668 0.26106 0.18177 -0.10497 23 3PX -0.00506 0.00433 -0.00087 -0.00520 -0.00148 24 3PY -0.00573 0.00396 -0.00624 0.00019 -0.00005 25 3PZ -0.00197 -0.00137 -0.00272 -0.00330 0.00466 26 6 H 1S 0.10019 -0.13724 -0.24609 0.11555 0.01760 27 2S 0.07595 -0.14668 -0.28794 0.13520 -0.10497 28 3PX 0.00721 -0.00571 -0.00450 0.00375 0.00132 29 3PY -0.00254 0.00135 0.00450 0.00351 0.00067 30 3PZ -0.00196 -0.00137 0.00323 -0.00279 0.00466 31 7 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 32 2S 0.02581 0.12067 0.00000 0.00000 0.19938 33 2PX -0.02434 -0.02364 -0.07080 0.01160 0.00999 34 2PY 0.09302 0.09038 -0.01234 -0.06872 -0.03817 35 2PZ 0.37914 0.36840 -0.00152 0.01760 -0.15559 36 3S 0.05278 0.22895 0.00000 0.00001 1.77329 37 3PX -0.01534 -0.01593 -0.02297 0.00376 0.01875 38 3PY 0.05862 0.06089 -0.00400 -0.02230 -0.07166 39 3PZ 0.23895 0.24818 -0.00049 0.00571 -0.29208 40 4XX -0.00142 0.00029 -0.00470 0.00490 -0.04109 41 4YY -0.00119 -0.00028 0.00411 0.00196 -0.04043 42 4ZZ 0.00265 -0.00989 0.00059 -0.00686 -0.02929 43 4XY -0.00007 0.00019 0.00869 0.00192 -0.00022 44 4XZ -0.00030 0.00076 0.01364 -0.00275 -0.00088 45 4YZ 0.00116 -0.00290 0.00220 0.01521 0.00336 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 0.00461 0.01462 0.36871 -0.06041 -0.00735 49 2PY -0.01761 -0.05587 0.06426 0.35789 0.02809 50 2PZ -0.07180 -0.22773 0.00790 -0.09168 0.11449 51 3S 0.15365 -0.13998 -0.00001 0.00000 0.21155 52 3PX 0.00079 0.00311 0.15491 -0.02538 -0.01392 53 3PY -0.00303 -0.01188 0.02700 0.15036 0.05319 54 3PZ -0.01233 -0.04843 0.00332 -0.03851 0.21682 55 4XX -0.00307 -0.01753 -0.01207 0.01761 -0.00125 56 4YY -0.00236 -0.01493 0.01175 -0.01389 -0.00148 57 4ZZ 0.00947 0.02865 0.00031 -0.00372 -0.00542 58 4XY -0.00023 -0.00084 0.02081 0.01257 0.00008 59 4XZ -0.00093 -0.00344 0.00006 -0.00277 0.00031 60 4YZ 0.00357 0.01314 -0.00094 0.01062 -0.00119 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 -0.00283 0.13873 0.04232 0.01225 -0.05301 2 2S -0.03208 1.57151 0.43321 0.02326 -0.10065 3 3PX -0.00789 -0.00093 -0.00075 -0.00114 -0.00119 4 3PY -0.00212 0.00294 0.00287 -0.00113 0.00329 5 3PZ 0.00013 -0.00668 0.00336 -0.00409 0.01769 6 2 H 1S 0.12156 -0.06692 0.04232 -0.05203 0.01589 7 2S 1.37700 -0.75798 0.43321 -0.09881 0.03019 8 3PX 0.00313 -0.00426 0.00172 -0.00212 0.00024 9 3PY -0.00590 -0.00550 0.00043 0.00405 -0.00264 10 3PZ -0.00352 0.00392 0.00412 0.01710 -0.00491 11 3 H 1S -0.11873 -0.07182 0.04232 0.03978 0.03711 12 2S -1.34493 -0.81353 0.43321 0.07554 0.07048 13 3PX -0.00041 0.00639 -0.00172 -0.00035 0.00102 14 3PY 0.00679 -0.00245 -0.00046 -0.00304 -0.00418 15 3PZ 0.00335 0.00406 0.00412 -0.01321 -0.01191 16 4 H 1S 0.00015 -0.00729 -0.04528 -0.02346 0.10151 17 2S -0.00056 0.02725 -0.31441 -0.42663 1.84577 18 3PX 0.00208 0.00016 -0.00178 0.01626 0.00376 19 3PY 0.00055 -0.00045 0.00681 0.00423 0.00098 20 3PZ 0.00007 -0.00357 0.01185 -0.00003 0.00017 21 5 H 1S 0.00624 0.00378 -0.04528 -0.07618 -0.07107 22 2S -0.02333 -0.01411 -0.31441 -1.38517 -1.29237 23 3PX 0.00084 -0.00124 -0.00362 0.00817 -0.00878 24 3PY 0.00021 0.00185 0.00046 -0.00813 0.00861 25 3PZ 0.00316 0.00138 0.01329 0.00239 -0.00280 26 6 H 1S -0.00639 0.00352 -0.04528 0.09964 -0.03044 27 2S 0.02388 -0.01314 -0.31440 1.81181 -0.55341 28 3PX 0.00083 0.00022 0.00293 0.00133 0.00451 29 3PY 0.00014 0.00223 0.00216 0.00478 0.01546 30 3PZ -0.00322 0.00125 0.01329 -0.00092 -0.00356 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 -0.40332 0.09299 -0.02077 -0.00564 0.00011 34 2PY -0.09648 -0.39108 0.07939 -0.00019 -0.00549 35 2PZ -0.00222 0.10191 0.32360 -0.00032 0.00135 36 3S 0.00000 0.00000 0.17941 0.00000 0.00001 37 3PX -0.97135 0.22397 -0.04990 -0.19334 0.00384 38 3PY -0.23236 -0.94188 0.19075 -0.00661 -0.18808 39 3PZ -0.00534 0.24544 0.77752 -0.01079 0.04640 40 4XX 0.00623 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0.00000 0.00119 59 4XZ 0.00000 0.00000 0.00000 0.00015 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00072 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16572 3 3PX 0.00463 4 3PY 0.01111 5 3PZ 0.00823 6 2 H 1S 0.50803 7 2S 0.16572 8 3PX 0.01285 9 3PY 0.00518 10 3PZ 0.00594 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.00859 14 3PY 0.00944 15 3PZ 0.00594 16 4 H 1S 0.52246 17 2S 0.58888 18 3PX 0.00119 19 3PY 0.00280 20 3PZ 0.00162 21 5 H 1S 0.52246 22 2S 0.58889 23 3PX 0.00228 24 3PY 0.00266 25 3PZ 0.00067 26 6 H 1S 0.52246 27 2S 0.58888 28 3PX 0.00357 29 3PY 0.00137 30 3PZ 0.00067 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80922 34 2PY 0.81524 35 2PZ 0.91613 36 3S 0.84749 37 3PX 0.43311 38 3PY 0.44050 39 3PZ 0.56439 40 4XX -0.01046 41 4YY -0.01218 42 4ZZ -0.01203 43 4XY 0.00627 44 4XZ 0.00538 45 4YZ 0.00878 46 8 B 1S 1.99158 47 2S 0.51485 48 2PX 0.60121 49 2PY 0.58609 50 2PZ 0.33263 51 3S 0.33515 52 3PX 0.25451 53 3PY 0.24330 54 3PZ 0.05557 55 4XX 0.01279 56 4YY 0.00957 57 4ZZ 0.00753 58 4XY 0.01012 59 4XZ 0.00188 60 4YZ 0.00759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418970 -0.021357 -0.021358 0.003400 -0.001439 -0.001439 2 H -0.021357 0.418968 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021358 -0.021357 0.418969 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766714 -0.020038 -0.020038 5 H -0.001439 -0.001439 0.003400 -0.020038 0.766718 -0.020037 6 H -0.001439 0.003400 -0.001439 -0.020038 -0.020037 0.766708 7 N 0.338484 0.338484 0.338485 -0.027546 -0.027546 -0.027546 8 B -0.017534 -0.017535 -0.017535 0.417343 0.417341 0.417345 7 8 1 H 0.338484 -0.017534 2 H 0.338484 -0.017535 3 H 0.338485 -0.017535 4 H -0.027546 0.417343 5 H -0.027546 0.417341 6 H -0.027546 0.417345 7 N 6.475926 0.182848 8 B 0.182848 3.582090 Mulliken charges: 1 1 H 0.302273 2 H 0.302275 3 H 0.302274 4 H -0.116956 5 H -0.116960 6 H -0.116954 7 N -0.591588 8 B 0.035636 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 0.180588 2 H 0.180596 3 H 0.180589 4 H -0.235394 5 H -0.235422 6 H -0.235375 7 N -0.363339 8 B 0.527756 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178434 8 B -0.178434 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3462 Y= -1.3234 Z= -5.3944 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5771 YY= -15.6052 ZZ= -16.0760 XY= 0.0079 XZ= 0.0321 YZ= -0.1229 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1757 YY= 0.1476 ZZ= -0.3232 XY= 0.0079 XZ= 0.0321 YZ= -0.1229 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5802 YYY= -4.6749 ZZZ= -18.2003 XYY= -0.5616 XXY= -3.0430 XXZ= -7.4943 XZZ= 0.1344 YZZ= -0.5124 YYZ= -7.8545 XYZ= 0.0994 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4460 YYYY= -38.8810 ZZZZ= -102.3087 XXXY= 0.3084 XXXZ= 1.7086 YYYX= 0.9354 YYYZ= -8.7391 ZZZX= 2.2130 ZZZY= -8.4616 XXYY= -11.9641 XXZZ= -23.1686 YYZZ= -23.1859 XXYZ= -2.2808 YYXZ= 1.1748 ZZXY= 0.0064 N-N= 4.043495489190D+01 E-N=-2.729564785421D+02 KE= 8.236638253278D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956809 2 O -6.674654 10.799454 3 O -0.947388 1.854136 4 O -0.547839 1.347936 5 O -0.547839 1.347937 6 O -0.503767 1.216539 7 O -0.346818 1.213972 8 O -0.266991 0.723205 9 O -0.266990 0.723204 10 V 0.028115 1.063502 11 V 0.105803 1.056159 12 V 0.105803 1.056162 13 V 0.185678 1.078856 14 V 0.220633 0.666549 15 V 0.220633 0.666550 16 V 0.249557 1.207389 17 V 0.455002 1.389709 18 V 0.455004 1.389708 19 V 0.478555 1.641488 20 V 0.652939 1.724204 21 V 0.652940 1.724200 22 V 0.668620 2.060980 23 V 0.788714 2.228185 24 V 0.801332 2.818008 25 V 0.801333 2.818009 26 V 0.887372 2.302797 27 V 0.956546 2.076312 28 V 0.956546 2.076315 29 V 0.999419 2.325138 30 V 1.184979 2.115827 31 V 1.184981 2.115828 32 V 1.441475 2.589155 33 V 1.549009 2.505684 34 V 1.549009 2.505685 35 V 1.660680 2.851510 36 V 1.760700 2.729962 37 V 1.760701 2.729964 38 V 2.005152 2.906544 39 V 2.086577 2.772312 40 V 2.180918 3.442019 41 V 2.180919 3.442020 42 V 2.270286 3.109387 43 V 2.270287 3.109384 44 V 2.294349 3.614708 45 V 2.443094 3.301694 46 V 2.443095 3.301692 47 V 2.447987 3.174354 48 V 2.691517 3.490047 49 V 2.691519 3.490050 50 V 2.724466 3.721893 51 V 2.906417 3.974054 52 V 2.906418 3.974055 53 V 3.040190 4.391616 54 V 3.163384 5.630174 55 V 3.218764 4.592789 56 V 3.218767 4.592798 57 V 3.401668 5.212719 58 V 3.401670 5.212719 59 V 3.637072 7.738853 60 V 4.113346 9.217327 Total kinetic energy from orbitals= 8.236638253278D+01 Exact polarizability: 24.106 0.018 24.046 0.070 -0.266 23.023 Approx polarizability: 31.225 0.073 30.967 0.296 -1.130 26.639 ******************************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: NH3BH3 frequency and MOs 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) 0.00024 2.32792 4 H 1 py Ryd( 2p) 0.00050 2.74167 5 H 1 pz Ryd( 2p) 0.00035 2.51796 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) 0.00054 2.89441 9 H 2 py Ryd( 2p) 0.00026 2.36876 10 H 2 pz Ryd( 2p) 0.00029 2.32438 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) 0.00039 2.59383 14 H 3 py Ryd( 2p) 0.00041 2.66918 15 H 3 pz Ryd( 2p) 0.00029 2.32455 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) 0.00003 2.36073 19 H 4 py Ryd( 2p) 0.00020 2.76236 20 H 4 pz Ryd( 2p) 0.00015 2.44846 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) 0.00014 2.61043 24 H 5 py Ryd( 2p) 0.00019 2.65549 25 H 5 pz Ryd( 2p) 0.00005 2.30563 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) 0.00028 2.87860 29 H 6 py Ryd( 2p) 0.00005 2.38743 30 H 6 pz Ryd( 2p) 0.00005 2.30553 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) 1.44500 -0.28004 36 N 7 px Ryd( 3p) 0.00048 0.76262 37 N 7 py Val( 2p) 1.45463 -0.28116 38 N 7 py Ryd( 3p) 0.00063 0.76459 39 N 7 pz Val( 2p) 1.61606 -0.29990 40 N 7 pz Ryd( 3p) 0.00319 0.79769 41 N 7 dxy Ryd( 3d) 0.00048 2.44557 42 N 7 dxz Ryd( 3d) 0.00083 2.05854 43 N 7 dyz Ryd( 3d) 0.00109 2.30003 44 N 7 dx2y2 Ryd( 3d) 0.00021 2.30658 45 N 7 dz2 Ryd( 3d) 0.00025 2.28965 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) 0.95180 0.11543 51 B 8 px Ryd( 3p) 0.00098 0.44965 52 B 8 py Val( 2p) 0.92290 0.11439 53 B 8 py Ryd( 3p) 0.00099 0.45143 54 B 8 pz Val( 2p) 0.43840 0.09694 55 B 8 pz Ryd( 3p) 0.00131 0.48126 56 B 8 dxy Ryd( 3d) 0.00092 2.00852 57 B 8 dxz Ryd( 3d) 0.00008 1.65490 58 B 8 dyz Ryd( 3d) 0.00040 1.81557 59 B 8 dx2y2 Ryd( 3d) 0.00084 1.92943 60 B 8 dz2 Ryd( 3d) 0.00121 1.90580 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 0.0073 -0.0281 0.0124 ( 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 -0.1778 -0.0033 0.6838 0.0126 -0.5335 -0.0080 -0.0030 0.0053 -0.0203 -0.0054 0.0069 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 -0.0302 0.0090 0.0009 ( 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 0.8049 0.0143 -0.2865 -0.0047 -0.2324 -0.0026 -0.0104 -0.0161 0.0053 0.0096 -0.0063 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 -0.0220 -0.0226 -0.0009 ( 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 0.5630 0.0102 0.6424 0.0111 0.2329 0.0026 -0.0136 -0.0115 -0.0125 0.0039 0.0063 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 -0.0035 0.0133 -0.0117 ( 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 0.1851 -0.0027 -0.7118 0.0102 0.4197 0.0133 -0.0111 0.0040 -0.0155 -0.0199 -0.0113 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 -0.0111 -0.0130 -0.0058 ( 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 0.5703 -0.0060 0.6145 -0.0011 0.1190 0.0158 0.0255 -0.0015 -0.0022 0.0002 -0.0158 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 0.0160 -0.0060 -0.0058 ( 46.87%) 0.6847* B 8 s( 28.18%)p 2.55( 71.73%)d 0.00( 0.09%) -0.0001 0.5308 0.0027 0.0000 -0.7976 0.0057 0.2585 0.0019 0.1186 0.0158 -0.0132 0.0024 -0.0011 0.0218 -0.0158 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 -0.0500 0.0027 0.1909 -0.0103 0.7783 -0.0421 0.0001 0.0003 -0.0010 0.0001 -0.0022 ( 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 0.0571 0.0016 -0.2182 -0.0062 -0.8894 -0.0253 -0.0013 -0.0053 0.0202 -0.0023 0.0461 8. (1.99973) CR ( 1) N 7 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 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 0.0000 0.0000 0.0000 0.0000 0.0001 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 0.0284 -0.1089 -0.2749 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9678 0.2519 0.0004 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0927 0.3546 0.8817 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 -0.0215 -0.0595 -0.2902 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.2725 0.9383 -0.2127 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.0742 0.1899 0.9328 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 0.0480 -0.0414 -0.2902 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.6952 -0.6865 0.2130 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.1579 0.1295 0.9328 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 0.0170 -0.0651 -0.1257 23. (0.00001) RY*( 2) H 4 s( 0.03%)p99.99( 99.97%) 24. (0.00001) RY*( 3) H 4 s( 0.44%)p99.99( 99.56%) 25. (0.00001) RY*( 4) H 4 s( 1.60%)p61.45( 98.40%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0332 -0.0093 -0.1384 27. (0.00001) RY*( 2) H 5 s( 0.12%)p99.99( 99.88%) 28. (0.00001) RY*( 3) H 5 s( 0.03%)p99.99( 99.97%) 29. (0.00001) RY*( 4) H 5 s( 1.92%)p51.06( 98.08%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0244 -0.0243 -0.1384 31. (0.00001) RY*( 2) H 6 s( 0.08%)p99.99( 99.92%) 32. (0.00001) RY*( 3) H 6 s( 0.06%)p99.99( 99.94%) 33. (0.00002) RY*( 4) H 6 s( 1.92%)p51.04( 98.08%) 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 0.0022 0.0382 -0.0083 -0.1459 -0.0339 -0.5945 0.0039 0.0161 -0.0612 0.0070 -0.1396 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 0.0257 0.0559 0.0003 0.0007 0.0016 0.0034 0.3854 0.8905 -0.0002 -0.2103 0.1027 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 0.0001 0.0002 0.0250 0.0544 -0.0061 -0.0133 0.0890 -0.0086 0.9073 -0.0698 -0.4003 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( 99.67%)p 0.00( 0.32%)d 0.00( 0.00%) 39. (0.00000) RY*( 6) N 7 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 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 1.00( 99.69%)d 0.00( 0.31%) 42. (0.00000) RY*( 9) N 7 s( 0.01%)p 1.00( 0.01%)d99.99( 99.98%) 43. (0.00000) RY*(10) N 7 s( 1.84%)p 0.31( 0.58%)d53.00( 97.58%) 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 0.0133 0.9596 0.0003 0.0187 0.0008 0.0570 -0.1474 -0.2073 0.0066 0.1002 -0.0258 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 -0.0001 -0.0045 0.0130 0.9337 -0.0032 -0.2294 -0.0690 0.0121 -0.2420 -0.0337 0.1040 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 -0.0029 0.0601 0.0112 -0.2297 0.0456 -0.9364 -0.0055 -0.0224 0.0858 -0.0098 0.1954 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( 1.58%)d 0.00( 0.01%) 49. (0.00000) RY*( 6) B 8 s( 0.00%)p 1.00( 2.88%)d33.67( 97.12%) 50. (0.00000) RY*( 7) B 8 s( 0.01%)p 1.00( 4.32%)d22.17( 95.68%) 51. (0.00000) RY*( 8) B 8 s( 0.11%)p62.64( 6.69%)d99.99( 93.20%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 1.15%)d85.69( 98.84%) 53. (0.00000) RY*(10) B 8 s( 0.62%)p 8.54( 5.33%)d99.99( 94.05%) 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 0.0073 -0.0281 0.0124 ( 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 -0.1778 -0.0033 0.6838 0.0126 -0.5335 -0.0080 -0.0030 0.0053 -0.0203 -0.0054 0.0069 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 -0.0302 0.0090 0.0009 ( 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 0.8049 0.0143 -0.2865 -0.0047 -0.2324 -0.0026 -0.0104 -0.0161 0.0053 0.0096 -0.0063 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 -0.0220 -0.0226 -0.0009 ( 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 0.5630 0.0102 0.6424 0.0111 0.2329 0.0026 -0.0136 -0.0115 -0.0125 0.0039 0.0063 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 0.0035 -0.0133 0.0117 ( 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 -0.1851 0.0027 0.7118 -0.0102 -0.4197 -0.0133 0.0111 -0.0040 0.0155 0.0199 0.0113 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 0.0111 0.0130 0.0058 ( 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 -0.5703 0.0060 -0.6145 0.0011 -0.1190 -0.0158 -0.0255 0.0015 0.0022 -0.0002 0.0158 59. (0.00206) BD*( 1) H 6 - B 8 ( 46.87%) 0.6847* H 6 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0160 0.0060 0.0058 ( 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 0.7976 -0.0057 -0.2585 -0.0019 -0.1186 -0.0158 0.0132 -0.0024 0.0011 -0.0218 0.0158 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 0.0500 -0.0027 -0.1909 0.0103 -0.7783 0.0421 -0.0001 -0.0003 0.0010 -0.0001 0.0022 ( 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 -0.0571 -0.0016 0.2182 0.0062 0.8894 0.0253 0.0013 0.0053 -0.0202 0.0023 -0.0461 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 54.7 284.6 -- -- -- 127.0 104.6 1.7 2. BD ( 1) H 2 - N 7 76.5 160.8 -- -- -- 105.1 340.4 1.7 3. BD ( 1) H 3 - N 7 76.5 48.4 -- -- -- 105.2 228.7 1.7 4. BD ( 1) H 4 - B 8 118.8 104.6 -- -- -- 59.2 284.6 2.0 5. BD ( 1) H 5 - B 8 97.2 226.9 -- -- -- 80.8 47.4 2.0 6. BD ( 1) H 6 - B 8 97.2 342.2 -- -- -- 80.8 161.8 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 / 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) 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 0.72000 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 2.96012 18. RY*( 1) H 3 0.00119 0.72001 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 2.36082 24. RY*( 3) H 4 0.00001 2.76571 25. RY*( 4) H 4 0.00001 2.41258 26. RY*( 1) H 5 0.00014 0.83238 27. RY*( 2) H 5 0.00001 2.61162 28. RY*( 3) H 5 0.00001 2.65323 29. RY*( 4) H 5 0.00001 2.27425 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.87970 32. RY*( 3) H 6 0.00001 2.38525 33. RY*( 4) H 6 0.00002 2.27415 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28891 36. RY*( 3) N 7 0.00032 2.28892 37. RY*( 4) N 7 0.00003 0.95480 38. RY*( 5) N 7 0.00000 3.82258 39. RY*( 6) N 7 0.00000 2.25292 40. RY*( 7) N 7 0.00000 0.76439 41. RY*( 8) N 7 0.00000 0.76411 42. RY*( 9) N 7 0.00000 2.25334 43. RY*( 10) N 7 0.00000 2.29924 44. RY*( 1) B 8 0.00100 0.54823 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 3.51468 49. RY*( 6) B 8 0.00000 1.96044 50. RY*( 7) B 8 0.00000 1.60845 51. RY*( 8) B 8 0.00000 1.72469 52. RY*( 9) B 8 0.00000 1.90060 53. RY*( 10) B 8 0.00000 1.80706 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 --- -0.0011 -0.0011 -0.0006 15.6363 23.5923 41.3779 Low frequencies --- 266.1209 632.2723 639.6323 Diagonal vibrational polarizability: 2.5545809 2.6860890 4.8738530 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 -- 266.1206 632.2721 639.6323 Red. masses -- 1.0078 4.9993 1.0452 Frc consts -- 0.0421 1.1775 0.2519 IR Inten -- 0.0000 14.0199 3.5440 Atom AN X Y Z X Y Z X Y Z 1 1 -0.43 -0.11 0.00 -0.02 0.09 0.35 -0.04 0.31 0.52 2 1 0.12 0.42 -0.10 -0.02 0.08 0.35 0.01 0.16 -0.23 3 1 0.31 -0.31 0.10 -0.03 0.08 0.35 0.00 0.10 -0.42 4 1 -0.35 -0.09 0.00 0.01 -0.04 -0.29 -0.02 0.21 0.41 5 1 0.25 -0.25 0.08 -0.01 -0.09 -0.27 -0.01 0.06 -0.33 6 1 0.10 0.34 -0.08 0.05 -0.08 -0.28 0.02 0.11 -0.18 7 7 0.00 0.00 0.00 -0.02 0.09 0.35 0.00 -0.05 0.01 8 5 0.00 0.00 0.00 0.03 -0.11 -0.46 0.00 -0.03 0.01 4 5 6 A A A Frequencies -- 640.3397 1069.8822 1069.9481 Red. masses -- 1.0452 1.3346 1.3345 Frc consts -- 0.2525 0.9000 0.9001 IR Inten -- 3.5423 40.5210 40.5277 Atom AN X Y Z X Y Z X Y Z 1 1 0.22 -0.01 -0.10 0.02 0.17 0.37 -0.13 0.05 0.19 2 1 0.14 0.15 0.55 0.03 0.12 -0.05 -0.04 -0.09 -0.44 3 1 0.22 -0.11 -0.41 0.02 0.00 -0.39 -0.12 0.11 0.21 4 1 0.16 0.00 -0.08 -0.03 -0.18 -0.53 0.17 -0.05 -0.28 5 1 0.15 -0.10 -0.32 0.01 0.04 0.54 0.13 -0.16 -0.30 6 1 0.08 0.12 0.42 -0.05 -0.15 0.06 0.00 0.15 0.61 7 7 -0.05 0.00 0.00 -0.02 -0.10 0.02 0.10 -0.02 0.01 8 5 -0.03 0.00 0.00 0.03 0.13 -0.03 -0.13 0.03 -0.02 7 8 9 A A A Frequencies -- 1196.8984 1203.7859 1204.0928 Red. masses -- 1.1451 1.0610 1.0609 Frc consts -- 0.9665 0.9058 0.9062 IR Inten -- 109.3499 3.5474 3.5071 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.02 2 1 0.00 -0.01 -0.02 0.00 0.00 0.02 0.00 -0.02 0.00 3 1 0.00 -0.01 -0.02 -0.01 0.00 -0.02 0.01 -0.01 -0.01 4 1 -0.07 0.30 0.49 0.69 0.23 0.06 0.24 -0.13 -0.23 5 1 -0.15 0.00 0.56 0.30 -0.39 0.31 -0.45 0.34 0.10 6 1 0.13 0.08 0.54 -0.06 0.14 -0.33 0.23 0.69 -0.08 7 7 0.00 -0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.01 -0.03 -0.11 -0.07 0.00 0.00 0.00 -0.07 0.02 10 11 12 A A A Frequencies -- 1329.6511 1676.2394 1676.4846 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2284 1.7474 1.7479 IR Inten -- 113.1938 27.5421 27.5570 Atom AN X Y Z X Y Z X Y Z 1 1 -0.08 0.33 0.46 0.72 0.18 0.00 0.04 -0.21 -0.24 2 1 0.17 0.07 0.54 0.00 0.34 -0.34 0.24 0.62 0.02 3 1 -0.18 -0.02 0.54 0.14 -0.28 0.34 -0.52 0.43 0.00 4 1 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 7 7 0.01 -0.03 -0.11 -0.06 -0.02 0.00 0.02 -0.06 0.01 8 5 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 2470.4244 2530.3505 2530.4393 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6743 4.2161 4.2163 IR Inten -- 67.2190 231.3835 231.3010 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 3 1 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 0.00 0.00 4 1 -0.13 0.49 -0.28 -0.16 0.58 -0.34 0.08 -0.37 0.21 5 1 -0.39 -0.42 -0.08 0.49 0.52 0.10 0.24 0.28 0.05 6 1 0.54 -0.17 -0.08 0.03 -0.02 0.00 0.77 -0.25 -0.11 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.01 0.04 -0.03 -0.10 0.02 -0.10 0.03 -0.01 16 17 18 A A A Frequencies -- 3462.4546 3579.3098 3579.3718 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2542 8.2435 8.2437 IR Inten -- 2.5083 27.9244 27.9244 Atom AN X Y Z X Y Z X Y Z 1 1 -0.12 0.47 -0.31 -0.16 0.61 -0.43 0.04 -0.23 0.16 2 1 0.54 -0.18 -0.11 -0.13 0.03 0.03 0.74 -0.26 -0.18 3 1 -0.38 -0.42 -0.11 0.41 0.45 0.14 0.33 0.39 0.11 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 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 7 7 0.00 0.01 0.04 -0.01 -0.08 0.02 -0.08 0.01 -0.01 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 -- 24.56483 103.13247 103.13249 X -0.06221 0.00000 0.99806 Y 0.23780 0.97120 0.01482 Z 0.96932 -0.23826 0.06042 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46849 17.49925 17.49925 Zero-point vibrational energy 183971.9 (Joules/Mol) 43.97034 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 382.89 909.70 920.29 921.30 1539.32 (Kelvin) 1539.41 1722.07 1731.98 1732.42 1913.07 2411.73 2412.08 3554.39 3640.61 3640.73 4981.69 5149.82 5149.91 Zero-point correction= 0.070071 (Hartree/Particle) Thermal correction to Energy= 0.073910 Thermal correction to Enthalpy= 0.074855 Thermal correction to Gibbs Free Energy= 0.046575 Sum of electronic and zero-point Energies= -83.154619 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.178115 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.002 59.519 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.602 6.040 3.090 Vibration 1 0.672 1.735 1.621 Q Log10(Q) Ln(Q) Total Bot 0.377550D-21 -21.423025 -49.328339 Total V=0 0.641824D+11 10.807416 24.884995 Vib (Bot) 0.959031D-32 -32.018167 -73.724555 Vib (Bot) 1 0.727645D+00 -0.138080 -0.317941 Vib (V=0) 0.163032D+01 0.212274 0.488779 Vib (V=0) 1 0.138287D+01 0.140783 0.324164 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578627D+04 3.762399 8.663243 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000048224 -0.000104901 -0.000003658 2 1 0.000052598 0.000047451 0.000086676 3 1 0.000055357 0.000053992 -0.000088543 4 1 -0.000035148 0.000112851 0.000002274 5 1 -0.000041104 -0.000057535 0.000097571 6 1 -0.000039487 -0.000054022 -0.000097185 7 7 -0.000054389 0.000004862 0.000007709 8 5 0.000013950 -0.000002698 -0.000004844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000112851 RMS 0.000059644 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. 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 --- 0.00270 0.01761 0.01765 0.04248 0.05836 Eigenvalues --- 0.05838 0.08912 0.08913 0.12367 0.14024 Eigenvalues --- 0.14028 0.19809 0.30431 0.50811 0.50812 Eigenvalues --- 0.61169 0.94696 0.94700 Angle between quadratic step and forces= 49.50 degrees. Linear search not attempted -- first point. TrRot= -0.000008 0.000005 0.000000 -0.000001 0.000001 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.07266 0.00005 0.00000 0.00048 0.00048 -2.07218 Y1 1.79667 -0.00010 0.00000 -0.00018 -0.00017 1.79650 Z1 -0.00238 0.00000 0.00000 -0.00033 -0.00032 -0.00270 X2 -2.07264 0.00005 0.00000 0.00062 0.00061 -2.07203 Y2 -0.90040 0.00005 0.00000 -0.00018 -0.00017 -0.90057 Z2 -1.55478 0.00009 0.00000 0.00029 0.00030 -1.55448 X3 -2.07264 0.00006 0.00000 0.00062 0.00061 -2.07203 Y3 -0.89628 0.00005 0.00000 0.00036 0.00037 -0.89591 Z3 1.55715 -0.00009 0.00000 0.00001 0.00001 1.55717 X4 2.34656 -0.00004 0.00000 -0.00049 -0.00050 2.34605 Y4 -2.21284 0.00011 0.00000 0.00048 0.00048 -2.21236 Z4 0.00294 0.00000 0.00000 -0.00024 -0.00025 0.00270 X5 2.34657 -0.00004 0.00000 -0.00052 -0.00053 2.34604 Y5 1.10387 -0.00006 0.00000 -0.00004 -0.00004 1.10383 Z5 -1.91784 0.00010 0.00000 0.00055 0.00055 -1.91729 X6 2.34657 -0.00004 0.00000 -0.00050 -0.00051 2.34607 Y6 1.10896 -0.00005 0.00000 -0.00049 -0.00050 1.10847 Z6 1.91490 -0.00010 0.00000 -0.00029 -0.00029 1.91461 X7 -1.38189 -0.00005 0.00000 0.00029 0.00028 -1.38161 Y7 0.00000 0.00000 0.00000 0.00003 0.00004 0.00004 Z7 0.00000 0.00001 0.00000 0.00001 0.00001 0.00001 X8 1.77030 0.00001 0.00000 -0.00043 -0.00044 1.76986 Y8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Z8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000113 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.000611 0.001800 YES RMS Displacement 0.000374 0.001200 YES Predicted change in Energy=-1.736601D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-013|Freq|RB3LYP|6-31G(d,p)|B1H6N1|ZZ161 7|16-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectiv ity||NH3BH3 frequency and MOs||0,1|H,-1.096802,0.950757,-0.001258|H,-1 .096793,-0.47647,-0.822752|H,-1.096795,-0.474291,0.82401|H,1.241745,-1 .170986,0.001557|H,1.241752,0.584143,-1.014879|H,1.241753,0.586838,1.0 13323|N,-0.731267,0.000001,0.|B,0.936801,0.000001,0.||Version=EM64W-G0 9RevD.01|State=1-A|HF=-83.2246902|RMSD=5.645e-009|RMSF=5.964e-005|Zero Point=0.0700712|Thermal=0.0739104|Dipole=-2.1894871,0.0000043,0.000002 8|DipoleDeriv=0.1660343,0.0605699,-0.0000947,0.0372341,0.1719128,0.000 0454,-0.0000535,0.0000536,0.2038163,0.1660632,-0.0303579,-0.0524088,-0 .0186614,0.195799,-0.0138276,-0.0322273,-0.0138294,0.1799271,0.1660334 ,-0.0302099,0.0524951,-0.0185606,0.1958834,0.0137891,0.0322682,0.01378 71,0.1798488,-0.1964605,-0.013849,0.0000439,0.0879955,-0.4051439,0.000 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Job cpu time: 0 days 0 hours 0 minutes 34.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 15:19:47 2019.