Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8572. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 09-May-2019 ****************************************** %chk=C:\Users\fgk17\OneDrive - Imperial College London\computing\inorganic comp lab year 2\fk_NH3BH3_freq.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 feq ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.0968 0.92882 -0.20304 H 1.09679 -0.28858 0.90591 H 1.0968 -0.64025 -0.70287 H -1.24175 -1.14398 0.25007 H -1.24175 0.78855 0.86568 H -1.24175 0.35542 -1.11574 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 0.928824 -0.203041 2 1 0 1.096793 -0.288576 0.905908 3 1 0 1.096795 -0.640254 -0.702865 4 1 0 -1.241745 -1.143975 0.250065 5 1 0 -1.241752 0.788547 0.865677 6 1 0 -1.241753 0.355422 -1.115741 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 1.646764 0.000000 3 H 1.646763 1.646763 0.000000 4 H 3.157626 2.574995 2.574991 0.000000 5 H 2.575009 2.574996 3.157625 2.028206 0.000000 6 H 2.575005 3.157625 2.575004 2.028205 2.028205 7 N 1.018604 1.018605 1.018605 2.294339 2.294342 8 B 2.244878 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 0.098048 -0.796251 -1.209663 2 1 0 -0.840612 0.547250 -1.049185 3 1 0 0.800228 0.678874 -1.002831 4 1 0 -0.118839 0.994947 1.381702 5 1 0 -0.983679 -0.821859 1.126976 6 1 0 1.037232 -0.659761 1.184069 7 7 0 0.012816 0.095534 -0.724886 8 5 0 -0.016417 -0.122388 0.928627 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4684673 17.4992521 17.4992496 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 40.4349529757 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) = -83.2246901843 A.U. after 11 cycles NFock= 11 Conv=0.38D-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 1.87D+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 1.28D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.04D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.38D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.49D-10 5.04D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-13 1.11D-07. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 125 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 0.18567 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 0.95654 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 2.44798 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 -- 4.11334 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 -0.27393 0.00722 2 2S -0.00040 0.00134 0.01201 -0.15453 0.00408 3 3PX 0.00001 -0.00001 -0.00162 0.00121 0.01210 4 3PY -0.00007 0.00010 0.01755 -0.00836 0.00119 5 3PZ -0.00004 0.00024 0.00761 -0.00768 0.00055 6 2 H 1S 0.00022 0.00012 0.13830 0.13071 -0.24084 7 2S -0.00040 0.00134 0.01201 0.07374 -0.13587 8 3PX -0.00007 0.00011 0.01660 0.00854 -0.00486 9 3PY 0.00004 -0.00009 -0.00853 0.00728 0.00945 10 3PZ -0.00003 0.00022 0.00450 0.00426 -0.00464 11 3 H 1S 0.00022 0.00012 0.13830 0.14322 0.23362 12 2S -0.00040 0.00134 0.01201 0.08079 0.13179 13 3PX 0.00007 -0.00011 -0.01526 -0.00999 -0.00302 14 3PY 0.00005 -0.00010 -0.01109 0.00527 -0.01041 15 3PZ -0.00002 0.00021 0.00360 0.00397 0.00420 16 4 H 1S 0.00004 -0.00063 0.00783 0.02018 -0.00053 17 2S 0.00008 0.00507 0.00792 0.01934 -0.00051 18 3PX 0.00000 0.00003 0.00013 0.00007 0.00090 19 3PY -0.00002 -0.00028 -0.00122 -0.00036 0.00008 20 3PZ 0.00002 -0.00013 -0.00100 -0.00065 0.00004 21 5 H 1S 0.00004 -0.00063 0.00783 -0.01055 -0.01721 22 2S 0.00008 0.00507 0.00792 -0.01011 -0.01649 23 3PX 0.00001 0.00024 0.00112 -0.00064 -0.00005 24 3PY 0.00000 0.00018 0.00086 0.00046 -0.00067 25 3PZ 0.00002 -0.00007 -0.00071 0.00036 0.00042 26 6 H 1S 0.00004 -0.00063 0.00783 -0.00963 0.01774 27 2S 0.00008 0.00507 0.00792 -0.00923 0.01700 28 3PX -0.00001 -0.00027 -0.00120 0.00053 -0.00016 29 3PY 0.00000 0.00014 0.00068 0.00059 0.00062 30 3PZ 0.00002 -0.00008 -0.00077 0.00037 -0.00045 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 0.00001 0.00001 0.00112 -0.02802 0.49396 34 2PY 0.00011 0.00005 0.00835 0.48986 0.02665 35 2PZ -0.00084 -0.00035 -0.06338 0.06407 0.01225 36 3S 0.00450 0.00152 0.43480 0.00000 0.00000 37 3PX -0.00001 -0.00003 0.00037 -0.01433 0.25266 38 3PY -0.00004 -0.00022 0.00272 0.25056 0.01363 39 3PZ 0.00033 0.00169 -0.02068 0.03277 0.00626 40 4XX -0.00828 -0.00020 -0.00880 0.01216 -0.00179 41 4YY -0.00828 -0.00020 -0.00878 -0.00764 0.00252 42 4ZZ -0.00846 -0.00057 -0.00783 -0.00452 -0.00073 43 4XY 0.00000 0.00000 0.00000 0.00288 0.01652 44 4XZ 0.00000 0.00001 -0.00002 0.00174 -0.01745 45 4YZ 0.00003 0.00006 -0.00015 -0.02054 -0.00038 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 0.00000 0.00003 0.00073 -0.00268 0.04733 49 2PY 0.00003 0.00019 0.00542 0.04694 0.00255 50 2PZ -0.00021 -0.00145 -0.04116 0.00614 0.00117 51 3S -0.00073 -0.02600 -0.01979 0.00000 0.00000 52 3PX 0.00000 -0.00002 -0.00016 0.00010 -0.00180 53 3PY -0.00003 -0.00017 -0.00122 -0.00179 -0.00010 54 3PZ 0.00024 0.00133 0.00926 -0.00023 -0.00004 55 4XX 0.00000 -0.00921 -0.00342 -0.00078 0.00037 56 4YY 0.00001 -0.00921 -0.00314 0.00239 -0.00006 57 4ZZ 0.00045 -0.00924 0.01314 -0.00161 -0.00032 58 4XY 0.00000 0.00000 0.00004 -0.00010 0.00007 59 4XZ -0.00001 0.00000 -0.00034 0.00039 -0.00733 60 4YZ -0.00007 0.00000 -0.00252 -0.00693 -0.00040 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 0.01074 0.06538 -0.06482 2 2S -0.03295 -0.06123 0.01131 0.06880 -0.84306 3 3PX 0.00036 0.00007 -0.00170 0.00023 -0.00103 4 3PY -0.00712 -0.00420 0.00009 0.00138 0.01145 5 3PZ 0.00733 0.00949 -0.00039 -0.00206 0.00393 6 2 H 1S -0.06601 -0.04112 0.05124 -0.04199 -0.06483 7 2S -0.03295 -0.06123 0.05392 -0.04419 -0.84306 8 3PX -0.00568 -0.00283 0.00033 -0.00122 0.01072 9 3PY 0.00153 -0.00005 -0.00111 -0.00108 -0.00537 10 3PZ 0.00837 0.00998 -0.00190 0.00128 0.00192 11 3 H 1S -0.06601 -0.04112 -0.06199 -0.02338 -0.06482 12 2S -0.03296 -0.06123 -0.06523 -0.02461 -0.84307 13 3PX 0.00489 0.00224 0.00046 0.00122 -0.00982 14 3PY 0.00238 0.00035 0.00080 -0.00120 -0.00702 15 3PZ 0.00867 0.01012 0.00225 0.00067 0.00134 16 4 H 1S 0.10019 -0.13724 0.04409 0.26827 0.01760 17 2S 0.07595 -0.14667 0.05159 0.31389 -0.10498 18 3PX 0.00066 -0.00048 0.00542 -0.00033 0.00006 19 3PY -0.00684 0.00600 -0.00036 -0.00488 -0.00225 20 3PZ -0.00387 0.00012 -0.00076 -0.00558 0.00434 21 5 H 1S 0.10019 -0.13724 -0.25437 -0.09595 0.01760 22 2S 0.07595 -0.14668 -0.29763 -0.11227 -0.10497 23 3PX 0.00606 -0.00491 -0.00328 -0.00454 0.00129 24 3PY 0.00451 -0.00329 -0.00511 0.00280 0.00034 25 3PZ -0.00228 -0.00118 0.00394 0.00205 0.00470 26 6 H 1S 0.10019 -0.13724 0.21028 -0.17232 0.01760 27 2S 0.07595 -0.14668 0.24604 -0.20162 -0.10497 28 3PX -0.00657 0.00543 -0.00237 0.00493 -0.00159 29 3PY 0.00349 -0.00246 0.00541 0.00184 0.00011 30 3PZ -0.00264 -0.00089 -0.00319 0.00350 0.00462 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 -0.00686 -0.00666 -0.06971 0.01750 0.00282 34 2PY -0.05111 -0.04965 -0.01719 -0.06916 0.02097 35 2PZ 0.38773 0.37675 -0.00350 -0.00881 -0.15911 36 3S 0.05278 0.22895 0.00000 0.00000 1.77329 37 3PX -0.00432 -0.00449 -0.02262 0.00568 0.00528 38 3PY -0.03221 -0.03345 -0.00558 -0.02244 0.03937 39 3PZ 0.24436 0.25380 -0.00113 -0.00286 -0.29870 40 4XX -0.00143 0.00033 -0.00045 -0.00542 -0.04114 41 4YY -0.00136 0.00015 -0.00085 0.00199 -0.04092 42 4ZZ 0.00284 -0.01035 0.00130 0.00343 -0.02875 43 4XY 0.00001 -0.00003 -0.00842 0.00023 0.00003 44 4XZ -0.00009 0.00022 0.01440 -0.00398 -0.00025 45 4YZ -0.00065 0.00163 0.00355 0.01570 -0.00189 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 0.00130 0.00412 0.36303 -0.09112 -0.00207 49 2PY 0.00968 0.03069 0.08952 0.36018 -0.01543 50 2PZ -0.07343 -0.23289 0.01822 0.04586 0.11708 51 3S 0.15366 -0.13998 0.00000 0.00000 0.21155 52 3PX 0.00022 0.00088 0.15253 -0.03829 -0.00392 53 3PY 0.00166 0.00653 0.03761 0.15133 -0.02921 54 3PZ -0.01261 -0.04953 0.00766 0.01927 0.22174 55 4XX -0.00312 -0.01770 -0.00011 -0.02094 -0.00123 56 4YY -0.00289 -0.01688 -0.00029 0.01934 -0.00131 57 4ZZ 0.01004 0.03078 0.00040 0.00161 -0.00561 58 4XY 0.00004 0.00013 -0.02481 0.00007 -0.00001 59 4XZ -0.00027 -0.00099 0.00256 -0.00188 0.00009 60 4YZ -0.00200 -0.00738 0.00096 0.00873 0.00067 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18567 0.22063 0.22063 1 1 H 1S -0.09608 -0.10012 0.04232 0.05376 -0.00838 2 2S -1.08836 -1.13408 0.43323 0.10208 -0.01591 3 3PX -0.00621 0.00528 0.00010 0.00018 -0.00147 4 3PY 0.00218 0.00321 -0.00255 0.00140 -0.00033 5 3PZ 0.00417 0.00468 0.00369 -0.01823 0.00280 6 2 H 1S -0.03867 0.13327 0.04232 -0.01962 0.05074 7 2S -0.43796 1.50959 0.43322 -0.03727 0.09636 8 3PX -0.00221 -0.00489 -0.00193 -0.00036 -0.00075 9 3PY -0.00778 0.00057 0.00035 -0.00221 0.00218 10 3PZ 0.00054 -0.00555 0.00404 0.00642 -0.01711 11 3 H 1S 0.13475 -0.03315 0.04232 -0.03414 -0.04236 12 2S 1.52632 -0.37550 0.43321 -0.06483 -0.08046 13 3PX 0.00490 0.00359 0.00162 -0.00008 -0.00140 14 3PY 0.00166 -0.00727 0.00063 -0.00277 -0.00158 15 3PZ -0.00529 0.00048 0.00414 0.01133 0.01428 16 4 H 1S 0.00505 0.00526 -0.04528 -0.10294 0.01605 17 2S -0.01888 -0.01967 -0.31448 -1.87185 0.29171 18 3PX 0.00148 -0.00156 0.00009 0.00265 0.01698 19 3PY 0.00008 -0.00016 -0.00559 0.00020 0.00136 20 3PZ 0.00254 0.00256 0.01260 -0.00010 0.00051 21 5 H 1S -0.00708 0.00174 -0.04528 0.06537 0.08113 22 2S 0.02647 -0.00651 -0.31441 1.18856 1.47518 23 3PX 0.00010 -0.00129 0.00298 -0.00768 0.00614 24 3PY 0.00110 0.00154 0.00047 0.01093 -0.00886 25 3PZ -0.00336 0.00104 0.01345 0.00141 -0.00092 26 6 H 1S 0.00203 -0.00701 -0.04528 0.03758 -0.09718 27 2S -0.00760 0.02618 -0.31443 0.68325 -1.76696 28 3PX 0.00097 -0.00004 -0.00376 0.00687 0.00262 29 3PY 0.00167 0.00116 -0.00007 0.01439 0.00561 30 3PZ 0.00124 -0.00332 0.01326 0.00208 0.00062 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 -0.27433 0.31092 -0.00585 -0.00040 -0.00563 34 2PY -0.30767 -0.27273 -0.04361 -0.00559 0.00041 35 2PZ -0.04540 -0.03045 0.33093 -0.00075 -0.00005 36 3S 0.00001 0.00000 0.17940 -0.00002 -0.00001 37 3PX -0.66069 0.74881 -0.01405 -0.01386 -0.19323 38 3PY -0.74100 -0.65684 -0.10480 -0.19156 0.01419 39 3PZ -0.10934 -0.07333 0.79513 -0.02552 -0.00156 40 4XX 0.00709 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0.00000 0.00000 0.00000 0.00000 0.00038 Gross orbital populations: 1 1 1 H 1S 0.50803 2 2S 0.16572 3 3PX 0.00423 4 3PY 0.01239 5 3PZ 0.00735 6 2 H 1S 0.50803 7 2S 0.16572 8 3PX 0.01150 9 3PY 0.00613 10 3PZ 0.00634 11 3 H 1S 0.50803 12 2S 0.16573 13 3PX 0.01036 14 3PY 0.00747 15 3PZ 0.00614 16 4 H 1S 0.52246 17 2S 0.58888 18 3PX 0.00110 19 3PY 0.00327 20 3PZ 0.00124 21 5 H 1S 0.52246 22 2S 0.58888 23 3PX 0.00284 24 3PY 0.00206 25 3PZ 0.00072 26 6 H 1S 0.52246 27 2S 0.58888 28 3PX 0.00313 29 3PY 0.00166 30 3PZ 0.00081 31 7 N 1S 1.99170 32 2S 0.78804 33 2PX 0.80881 34 2PY 0.81073 35 2PZ 0.92105 36 3S 0.84749 37 3PX 0.43261 38 3PY 0.43496 39 3PZ 0.57043 40 4XX -0.01103 41 4YY -0.01224 42 4ZZ -0.01280 43 4XY 0.00616 44 4XZ 0.00664 45 4YZ 0.00903 46 8 B 1S 1.99158 47 2S 0.51484 48 2PX 0.60224 49 2PY 0.59742 50 2PZ 0.32028 51 3S 0.33516 52 3PX 0.25527 53 3PY 0.25171 54 3PZ 0.04642 55 4XX 0.01258 56 4YY 0.01111 57 4ZZ 0.00856 58 4XY 0.01042 59 4XZ 0.00205 60 4YZ 0.00475 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 0.418969 -0.021357 -0.001439 -0.001439 0.003400 3 H -0.021357 -0.021357 0.418972 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.766707 -0.020037 -0.020037 5 H -0.001439 -0.001439 0.003400 -0.020037 0.766708 -0.020037 6 H -0.001439 0.003400 -0.001439 -0.020037 -0.020037 0.766701 7 N 0.338483 0.338484 0.338484 -0.027545 -0.027546 -0.027547 8 B -0.017535 -0.017535 -0.017535 0.417342 0.417343 0.417346 7 8 1 H 0.338483 -0.017535 2 H 0.338484 -0.017535 3 H 0.338484 -0.017535 4 H -0.027545 0.417342 5 H -0.027546 0.417343 6 H -0.027547 0.417346 7 N 6.475919 0.182851 8 B 0.182851 3.582109 Mulliken charges: 1 1 H 0.302274 2 H 0.302275 3 H 0.302272 4 H -0.116951 5 H -0.116952 6 H -0.116948 7 N -0.591584 8 B 0.035613 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315238 8 B -0.315238 APT charges: 1 1 H 0.180587 2 H 0.180589 3 H 0.180582 4 H -0.235387 5 H -0.235403 6 H -0.235377 7 N -0.363350 8 B 0.527760 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 N 0.178408 8 B -0.178408 Electronic spatial extent (au): = 117.9535 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0975 Y= 0.7270 Z= -5.5166 Tot= 5.5651 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5752 YY= -15.5842 ZZ= -16.0990 XY= -0.0012 XZ= 0.0093 YZ= 0.0690 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1776 YY= 0.1686 ZZ= -0.3462 XY= -0.0012 XZ= 0.0093 YZ= 0.0690 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0341 YYY= 1.6588 ZZZ= -18.3381 XYY= 0.5189 XXY= 2.5890 XXZ= -7.8414 XZZ= 0.0535 YZZ= 0.2738 YYZ= -8.1294 XYZ= 0.0904 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.3320 YYYY= -35.9222 ZZZZ= -105.4608 XXXY= -0.0687 XXXZ= 0.8268 YYYX= -0.0229 YYYZ= 5.3958 ZZZX= 0.6082 ZZZY= 4.7171 XXYY= -11.4386 XXZZ= -23.5069 YYZZ= -23.3333 XXYZ= 0.8324 YYXZ= 0.0334 ZZXY= -0.1019 N-N= 4.043495297566D+01 E-N=-2.729564735538D+02 KE= 8.236638026063D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413430 21.956808 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 1.216536 7 O -0.346818 1.213974 8 O -0.266991 0.723205 9 O -0.266991 0.723204 10 V 0.028115 1.063501 11 V 0.105802 1.056157 12 V 0.105803 1.056159 13 V 0.185674 1.078827 14 V 0.220630 0.666546 15 V 0.220633 0.666548 16 V 0.249556 1.207400 17 V 0.455001 1.389711 18 V 0.455001 1.389709 19 V 0.478552 1.641506 20 V 0.652939 1.724203 21 V 0.652940 1.724201 22 V 0.668617 2.060961 23 V 0.788713 2.228176 24 V 0.801331 2.818010 25 V 0.801333 2.818010 26 V 0.887370 2.302817 27 V 0.956545 2.076314 28 V 0.956546 2.076316 29 V 0.999415 2.325146 30 V 1.184979 2.115826 31 V 1.184979 2.115828 32 V 1.441474 2.589151 33 V 1.549008 2.505686 34 V 1.549009 2.505686 35 V 1.660681 2.851514 36 V 1.760699 2.729961 37 V 1.760701 2.729962 38 V 2.005152 2.906544 39 V 2.086576 2.772312 40 V 2.180919 3.442019 41 V 2.180920 3.442019 42 V 2.270285 3.109384 43 V 2.270286 3.109385 44 V 2.294349 3.614707 45 V 2.443093 3.301696 46 V 2.443095 3.301693 47 V 2.447985 3.174355 48 V 2.691515 3.490047 49 V 2.691516 3.490047 50 V 2.724466 3.721892 51 V 2.906415 3.974054 52 V 2.906417 3.974055 53 V 3.040188 4.391615 54 V 3.163384 5.630177 55 V 3.218764 4.592786 56 V 3.218766 4.592794 57 V 3.401667 5.212724 58 V 3.401669 5.212720 59 V 3.637070 7.738852 60 V 4.113343 9.217329 Total kinetic energy from orbitals= 8.236638026063D+01 Exact polarizability: 24.110 -0.002 24.090 0.020 0.150 22.974 Approx polarizability: 31.243 -0.011 31.161 0.085 0.635 26.428 ******************************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 feq 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) 0.00022 2.30286 4 H 1 py Ryd( 2p) 0.00054 2.84168 5 H 1 pz Ryd( 2p) 0.00033 2.44301 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) 0.00050 2.79500 9 H 2 py Ryd( 2p) 0.00029 2.43628 10 H 2 pz Ryd( 2p) 0.00030 2.35626 11 H 3 S Val( 1S) 0.56150 0.09976 12 H 3 S Ryd( 2S) 0.00110 0.55198 13 H 3 px Ryd( 2p) 0.00045 2.72077 14 H 3 py Ryd( 2p) 0.00034 2.52903 15 H 3 pz Ryd( 2p) 0.00030 2.33775 16 H 4 S Val( 1S) 1.05826 0.04387 17 H 4 S Ryd( 2S) 0.00014 0.80212 18 H 4 px Ryd( 2p) 0.00002 2.33601 19 H 4 py Ryd( 2p) 0.00025 2.84815 20 H 4 pz Ryd( 2p) 0.00012 2.38738 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) 0.00020 2.72240 24 H 5 py Ryd( 2p) 0.00012 2.53732 25 H 5 pz Ryd( 2p) 0.00006 2.31183 26 H 6 S Val( 1S) 1.05826 0.04387 27 H 6 S Ryd( 2S) 0.00014 0.80212 28 H 6 px Ryd( 2p) 0.00023 2.79436 29 H 6 py Ryd( 2p) 0.00008 2.45314 30 H 6 pz Ryd( 2p) 0.00007 2.32406 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) 1.44435 -0.27997 36 N 7 px Ryd( 3p) 0.00047 0.76249 37 N 7 py Val( 2p) 1.44741 -0.28032 38 N 7 py Ryd( 3p) 0.00051 0.76311 39 N 7 pz Val( 2p) 1.62393 -0.30081 40 N 7 pz Ryd( 3p) 0.00332 0.79931 41 N 7 dxy Ryd( 3d) 0.00044 2.45694 42 N 7 dxz Ryd( 3d) 0.00097 2.09791 43 N 7 dyz Ryd( 3d) 0.00117 2.23986 44 N 7 dx2y2 Ryd( 3d) 0.00016 2.31047 45 N 7 dz2 Ryd( 3d) 0.00010 2.29520 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 0.80498 49 B 8 S Ryd( 4S) 0.00001 3.57321 50 B 8 px Val( 2p) 0.95376 0.11549 51 B 8 px Ryd( 3p) 0.00097 0.44953 52 B 8 py Val( 2p) 0.94456 0.11516 53 B 8 py Ryd( 3p) 0.00098 0.45010 54 B 8 pz Val( 2p) 0.41479 0.09609 55 B 8 pz Ryd( 3p) 0.00132 0.48271 56 B 8 dxy Ryd( 3d) 0.00096 2.02144 57 B 8 dxz Ryd( 3d) 0.00005 1.66930 58 B 8 dyz Ryd( 3d) 0.00020 1.75805 59 B 8 dx2y2 Ryd( 3d) 0.00087 1.93783 60 B 8 dz2 Ryd( 3d) 0.00136 1.92761 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 1.05826 0.00052 1.05878 H 5 -0.05878 0.00000 1.05827 0.00052 1.05878 H 6 -0.05878 0.00000 1.05826 0.00052 1.05878 N 7 -0.96209 1.99973 5.95417 0.00819 7.96209 B 8 -0.17049 1.99948 3.16410 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 0.0027 -0.0302 -0.0088 ( 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 -0.0737 -0.0013 0.7615 0.0138 0.4456 0.0064 0.0020 0.0021 -0.0210 0.0085 -0.0025 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 -0.0281 0.0139 -0.0036 ( 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 0.7320 0.0131 -0.3916 -0.0068 0.3078 0.0039 0.0109 -0.0169 0.0089 -0.0058 0.0035 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 -0.0257 -0.0182 0.0020 ( 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 0.6764 0.0121 0.5046 0.0088 -0.2680 -0.0032 0.0129 -0.0146 -0.0107 0.0028 -0.0050 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 0.0015 -0.0150 -0.0100 ( 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 -0.0716 0.0003 0.7769 -0.0089 0.3291 0.0144 -0.0042 -0.0008 0.0105 -0.0240 -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 0.0134 0.0102 -0.0065 ( 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 -0.6743 0.0055 -0.4892 0.0019 0.1516 0.0159 0.0239 0.0005 0.0006 0.0088 -0.0159 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 -0.0145 0.0079 -0.0073 ( 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 0.7341 -0.0066 -0.3763 0.0009 0.1914 0.0156 -0.0199 0.0018 -0.0006 0.0159 -0.0159 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 -0.0141 0.0008 -0.1049 0.0057 0.7959 -0.0431 0.0000 0.0001 0.0005 0.0000 -0.0023 ( 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 0.0161 0.0005 0.1199 0.0034 -0.9095 -0.0259 0.0002 -0.0015 -0.0114 -0.0007 0.0493 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 0.0017 0.0794 -0.2862 11. (0.00022) RY*( 2) H 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9964 0.0799 0.0281 12. (0.00021) RY*( 3) H 1 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 -0.0050 -0.2603 0.9187 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 0.0427 0.0208 -0.2932 15. (0.00022) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4264 0.8958 0.1256 16. (0.00021) RY*( 3) H 2 s( 8.82%)p10.33( 91.18%) 0.0002 0.2971 -0.1418 -0.0645 0.9421 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 -0.0289 0.0151 -0.2953 19. (0.00022) RY*( 2) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.5700 0.8158 0.0974 20. (0.00021) RY*( 3) H 3 s( 8.82%)p10.33( 91.18%) 0.0002 0.2970 0.0972 -0.0454 0.9488 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 -0.0004 0.0520 -0.1328 23. (0.00001) RY*( 2) H 4 s( 0.00%)p 1.00(100.00%) 24. (0.00001) RY*( 3) H 4 s( 0.29%)p99.99( 99.71%) 25. (0.00001) RY*( 4) H 4 s( 1.78%)p55.25( 98.22%) 26. (0.00014) RY*( 1) H 5 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 -0.0258 -0.0012 -0.1403 27. (0.00001) RY*( 2) H 5 s( 0.08%)p99.99( 99.92%) 28. (0.00001) RY*( 3) H 5 s( 0.01%)p99.99( 99.99%) 29. (0.00001) RY*( 4) H 5 s( 1.97%)p49.69( 98.03%) 30. (0.00014) RY*( 1) H 6 s( 97.97%)p 0.02( 2.03%) -0.0007 0.9898 0.0335 0.0035 -0.1386 31. (0.00001) RY*( 2) H 6 s( 0.13%)p99.99( 99.87%) 32. (0.00001) RY*( 3) H 6 s( 0.01%)p 1.00( 99.99%) 33. (0.00001) RY*( 4) H 6 s( 1.93%)p50.85( 98.07%) 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 -0.0317 0.0006 0.0107 0.0046 0.0801 -0.0347 -0.6079 -0.0006 0.0046 0.0345 0.0022 -0.1495 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 0.0561 0.0002 0.0005 0.0005 0.0011 -0.3399 0.9373 -0.0038 0.0350 0.0300 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 -0.0003 -0.0007 0.0255 0.0555 0.0034 0.0073 -0.0663 -0.0240 0.9669 -0.0863 0.2209 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( 0.33%)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( 0.01%)p 1.00( 99.62%)d 0.00( 0.38%) 42. (0.00000) RY*( 9) N 7 s( 0.00%)p 1.00( 0.01%)d99.99( 99.99%) 43. (0.00000) RY*(10) N 7 s( 1.85%)p 0.35( 0.64%)d52.83( 97.51%) 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 0.9613 0.0000 0.0014 0.0002 0.0172 0.1539 -0.2258 0.0063 -0.0260 -0.0066 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 -0.0037 0.0132 0.9532 0.0017 0.1255 0.0344 0.0076 -0.2507 0.0905 -0.0563 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 -0.0008 0.0169 -0.0061 0.1262 0.0466 -0.9576 0.0009 -0.0065 -0.0482 -0.0031 0.2093 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( 2.70%)d35.98( 97.30%) 50. (0.00000) RY*( 7) B 8 s( 0.00%)p 1.00( 4.99%)d19.05( 95.01%) 51. (0.00000) RY*( 8) B 8 s( 0.03%)p99.99( 6.62%)d99.99( 93.35%) 52. (0.00000) RY*( 9) B 8 s( 0.00%)p 1.00( 0.92%)d99.99( 99.08%) 53. (0.00000) RY*(10) B 8 s( 0.71%)p 7.20( 5.13%)d99.99( 94.16%) 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 0.0027 -0.0302 -0.0088 ( 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 -0.0737 -0.0013 0.7615 0.0138 0.4456 0.0064 0.0020 0.0021 -0.0210 0.0085 -0.0025 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 -0.0281 0.0139 -0.0036 ( 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 0.7320 0.0131 -0.3916 -0.0068 0.3078 0.0039 0.0109 -0.0169 0.0089 -0.0058 0.0035 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 -0.0257 -0.0182 0.0020 ( 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 0.6764 0.0121 0.5046 0.0088 -0.2680 -0.0032 0.0129 -0.0146 -0.0107 0.0028 -0.0050 57. (0.00206) BD*( 1) H 4 - B 8 ( 46.87%) 0.6847* H 4 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0015 0.0150 0.0100 ( 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 0.0716 -0.0003 -0.7769 0.0089 -0.3291 -0.0144 0.0042 0.0008 -0.0105 0.0240 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 -0.0134 -0.0102 0.0065 ( 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 0.6743 -0.0055 0.4892 -0.0019 -0.1516 -0.0159 -0.0239 -0.0005 -0.0006 -0.0088 0.0159 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 0.0145 -0.0079 0.0073 ( 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 -0.7341 0.0066 0.3763 -0.0009 -0.1914 -0.0156 0.0199 -0.0018 0.0006 -0.0159 0.0159 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 0.0141 -0.0008 0.1049 -0.0057 -0.7959 0.0431 0.0000 -0.0001 -0.0005 0.0000 0.0023 ( 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 -0.0161 -0.0005 -0.1199 -0.0034 0.9095 0.0259 -0.0002 0.0015 0.0114 0.0007 -0.0493 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 61.6 95.5 -- -- -- 120.1 275.5 1.7 2. BD ( 1) H 2 - N 7 71.4 332.1 -- -- -- 110.3 151.9 1.7 3. BD ( 1) H 3 - N 7 74.2 216.5 -- -- -- 107.5 36.7 1.7 4. BD ( 1) H 4 - B 8 112.0 275.2 -- -- -- 66.0 95.3 2.0 5. BD ( 1) H 5 - B 8 99.4 35.9 -- -- -- 78.6 216.1 2.0 6. BD ( 1) H 6 - B 8 102.2 153.0 -- -- -- 75.8 332.7 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 / 45. RY*( 2) 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),45(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 2.15138 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 2.15135 17. RY*( 4) H 2 0.00001 2.96012 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 2.15137 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 2.33600 24. RY*( 3) H 4 0.00001 2.85161 25. RY*( 4) H 4 0.00001 2.35147 26. RY*( 1) H 5 0.00014 0.83237 27. RY*( 2) H 5 0.00001 2.72367 28. RY*( 3) H 5 0.00001 2.53676 29. RY*( 4) H 5 0.00001 2.27866 30. RY*( 1) H 6 0.00014 0.83238 31. RY*( 2) H 6 0.00001 2.79631 32. RY*( 3) H 6 0.00001 2.45248 33. RY*( 4) H 6 0.00001 2.29030 34. RY*( 1) N 7 0.00048 1.25772 35. RY*( 2) N 7 0.00032 2.28890 36. RY*( 3) N 7 0.00032 2.28893 37. RY*( 4) N 7 0.00003 0.95479 38. RY*( 5) N 7 0.00000 3.82260 39. RY*( 6) N 7 0.00000 2.25274 40. RY*( 7) N 7 0.00000 0.76445 41. RY*( 8) N 7 0.00000 0.76627 42. RY*( 9) N 7 0.00000 2.25224 43. RY*( 10) N 7 0.00000 2.29829 44. RY*( 1) B 8 0.00100 0.54822 45. RY*( 2) B 8 0.00100 0.54823 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 3.51456 49. RY*( 6) B 8 0.00000 1.97460 50. RY*( 7) B 8 0.00000 1.61030 51. RY*( 8) B 8 0.00000 1.67968 52. RY*( 9) B 8 0.00000 1.91003 53. RY*( 10) B 8 0.00000 1.82672 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 0.0008 0.0011 17.0313 23.8312 44.2509 Low frequencies --- 267.0533 632.2543 638.8808 Diagonal vibrational polarizability: 2.5478466 2.5874804 4.9813893 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 -- 267.0527 632.2540 638.8808 Red. masses -- 1.0078 4.9978 1.0452 Frc consts -- 0.0423 1.1771 0.2514 IR Inten -- 0.0000 14.0190 3.5524 Atom AN X Y Z X Y Z X Y Z 1 1 0.45 0.04 0.01 0.01 0.05 -0.36 0.19 0.12 -0.24 2 1 -0.19 -0.40 -0.06 0.01 0.05 -0.36 0.17 0.16 -0.31 3 1 -0.26 0.37 0.04 0.01 0.04 -0.35 0.14 0.01 0.59 4 1 0.36 0.03 0.01 -0.01 -0.01 0.29 0.14 0.08 -0.19 5 1 -0.21 0.30 0.04 -0.03 -0.06 0.29 0.09 -0.01 0.46 6 1 -0.16 -0.33 -0.05 0.03 -0.05 0.28 0.11 0.12 -0.24 7 7 0.00 0.00 0.00 0.01 0.05 -0.36 -0.04 -0.02 0.00 8 5 0.00 0.00 0.00 -0.01 -0.06 0.47 -0.03 -0.01 0.00 4 5 6 A A A Frequencies -- 640.3134 1069.2125 1069.7751 Red. masses -- 1.0452 1.3342 1.3348 Frc consts -- 0.2525 0.8987 0.9000 IR Inten -- 3.5452 40.4747 40.5456 Atom AN X Y Z X Y Z X Y Z 1 1 -0.10 0.22 -0.51 -0.12 -0.05 0.14 -0.04 0.12 -0.41 2 1 -0.09 0.11 0.50 -0.09 -0.11 0.28 -0.02 0.05 0.35 3 1 -0.11 0.17 0.07 -0.06 0.04 -0.44 -0.06 0.10 0.09 4 1 -0.07 0.14 -0.40 0.16 0.05 -0.20 0.05 -0.11 0.58 5 1 -0.08 0.13 0.05 0.04 -0.08 0.62 0.09 -0.13 -0.13 6 1 -0.05 0.07 0.39 0.08 0.16 -0.39 -0.01 -0.05 -0.49 7 7 0.02 -0.04 -0.01 0.10 0.04 0.01 0.04 -0.09 -0.01 8 5 0.01 -0.03 0.00 -0.12 -0.06 -0.01 -0.06 0.12 0.02 7 8 9 A A A Frequencies -- 1196.5640 1203.7795 1204.0250 Red. masses -- 1.1452 1.0607 1.0611 Frc consts -- 0.9660 0.9056 0.9063 IR Inten -- 108.9833 3.4835 3.5805 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.02 2 1 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 -0.01 0.00 3 1 0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 -0.01 0.02 4 1 -0.01 -0.24 0.51 0.63 0.14 -0.12 0.40 -0.12 0.25 5 1 0.14 0.02 0.56 0.33 -0.56 -0.20 -0.29 0.26 -0.21 6 1 -0.17 -0.02 0.54 -0.14 0.00 0.29 0.31 0.67 0.12 7 7 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.00 8 5 0.00 0.02 -0.11 -0.06 0.03 0.00 -0.03 -0.06 -0.01 10 11 12 A A A Frequencies -- 1329.5255 1676.1517 1676.3906 Red. masses -- 1.1792 1.0555 1.0556 Frc consts -- 1.2281 1.7472 1.7478 IR Inten -- 113.5408 27.5346 27.5601 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 -0.28 0.50 0.68 0.13 -0.09 0.31 -0.15 0.25 2 1 -0.20 0.02 0.54 -0.10 0.10 0.30 0.33 0.66 0.06 3 1 0.17 0.05 0.55 0.27 -0.52 -0.23 -0.35 0.32 -0.20 4 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 5 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.01 0.01 6 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 7 7 0.00 0.02 -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 -- 2470.4136 2530.3120 2530.4670 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6742 4.2159 4.2164 IR Inten -- 67.2268 231.3350 231.3361 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 0.01 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 0.00 0.00 0.00 4 1 -0.05 0.53 0.22 -0.06 0.51 0.22 0.04 -0.54 -0.23 5 1 -0.46 -0.33 0.10 0.63 0.45 -0.14 0.14 0.12 -0.03 6 1 0.50 -0.26 0.12 0.19 -0.11 0.05 0.68 -0.34 0.18 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 0.00 0.00 -0.04 -0.07 -0.08 -0.01 -0.08 0.07 0.01 16 17 18 A A A Frequencies -- 3462.4228 3579.2603 3579.4139 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2541 8.2432 8.2440 IR Inten -- 2.5103 27.9225 27.9240 Atom AN X Y Z X Y Z X Y Z 1 1 -0.05 0.52 0.25 -0.06 0.52 0.28 0.03 -0.49 -0.26 2 1 0.49 -0.26 0.16 0.15 -0.09 0.05 0.67 -0.35 0.24 3 1 -0.45 -0.33 0.13 0.61 0.44 -0.20 0.18 0.15 -0.06 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 0.01 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 -0.05 -0.06 -0.01 -0.06 0.05 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 -- 24.56484 103.13248 103.13249 X -0.01753 0.00000 0.99985 Y -0.13064 0.99143 -0.00229 Z 0.99127 0.13066 0.01737 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 183963.0 (Joules/Mol) 43.96822 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 384.23 909.67 919.21 921.27 1538.36 (Kelvin) 1539.17 1721.59 1731.97 1732.32 1912.89 2411.61 2411.95 3554.37 3640.55 3640.77 4981.65 5149.75 5149.97 Zero-point correction= 0.070068 (Hartree/Particle) Thermal correction to Energy= 0.073906 Thermal correction to Enthalpy= 0.074850 Thermal correction to Gibbs Free Energy= 0.046573 Sum of electronic and zero-point Energies= -83.154622 Sum of electronic and thermal Energies= -83.150784 Sum of electronic and thermal Enthalpies= -83.149840 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.377 12.003 59.515 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.599 6.041 3.085 Vibration 1 0.672 1.734 1.615 Q Log10(Q) Ln(Q) Total Bot 0.378335D-21 -21.422123 -49.326261 Total V=0 0.640861D+11 10.806764 24.883494 Vib (Bot) 0.961025D-32 -32.017265 -73.722478 Vib (Bot) 1 0.724766D+00 -0.139802 -0.321907 Vib (V=0) 0.162788D+01 0.211622 0.487277 Vib (V=0) 1 0.138050D+01 0.140037 0.322448 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 -0.000040489 -0.000100061 0.000029339 2 1 -0.000056681 0.000031593 -0.000095073 3 1 -0.000053477 0.000067387 0.000081010 4 1 0.000032707 0.000106600 -0.000031193 5 1 0.000037494 -0.000075091 -0.000084684 6 1 0.000040697 -0.000031089 0.000106694 7 7 0.000046634 -0.000001522 -0.000014331 8 5 -0.000006883 0.000002183 0.000008238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106694 RMS 0.000059110 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 --- 0.00272 0.01757 0.01765 0.04247 0.05834 Eigenvalues --- 0.05837 0.08909 0.08910 0.12359 0.14021 Eigenvalues --- 0.14027 0.19810 0.30429 0.50809 0.50813 Eigenvalues --- 0.61170 0.94692 0.94704 Angle between quadratic step and forces= 52.22 degrees. Linear search not attempted -- first point. TrRot= 0.000007 0.000013 -0.000009 0.000001 0.000004 0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 2.07266 -0.00004 0.00000 -0.00029 -0.00029 2.07236 Y1 1.75522 -0.00010 0.00000 -0.00028 -0.00026 1.75496 Z1 -0.38369 0.00003 0.00000 -0.00034 -0.00036 -0.38405 X2 2.07264 -0.00006 0.00000 -0.00077 -0.00075 2.07189 Y2 -0.54533 0.00003 0.00000 0.00048 0.00050 -0.54483 Z2 1.71192 -0.00010 0.00000 -0.00003 -0.00005 1.71187 X3 2.07264 -0.00005 0.00000 -0.00061 -0.00060 2.07204 Y3 -1.20990 0.00007 0.00000 -0.00025 -0.00023 -1.21014 Z3 -1.32822 0.00008 0.00000 0.00045 0.00043 -1.32779 X4 -2.34656 0.00003 0.00000 0.00059 0.00060 -2.34596 Y4 -2.16180 0.00011 0.00000 0.00036 0.00036 -2.16143 Z4 0.47255 -0.00003 0.00000 -0.00049 -0.00048 0.47207 X5 -2.34657 0.00004 0.00000 0.00047 0.00048 -2.34609 Y5 1.49014 -0.00008 0.00000 -0.00060 -0.00060 1.48954 Z5 1.63589 -0.00008 0.00000 -0.00011 -0.00011 1.63578 X6 -2.34657 0.00004 0.00000 0.00040 0.00040 -2.34617 Y6 0.67165 -0.00003 0.00000 0.00013 0.00014 0.67179 Z6 -2.10844 0.00011 0.00000 0.00062 0.00062 -2.10782 X7 1.38189 0.00005 0.00000 -0.00031 -0.00030 1.38160 Y7 0.00000 0.00000 0.00000 0.00006 0.00008 0.00008 Z7 0.00000 -0.00001 0.00000 -0.00006 -0.00008 -0.00008 X8 -1.77030 -0.00001 0.00000 0.00045 0.00046 -1.76984 Y8 0.00000 0.00000 0.00000 0.00001 0.00001 0.00002 Z8 0.00000 0.00001 0.00000 0.00003 0.00002 0.00002 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.000752 0.001800 YES RMS Displacement 0.000404 0.001200 YES Predicted change in Energy=-1.753483D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-028|Freq|RB3LYP|6-31G(d,p)|B1H6N1|FGK17 |09-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty||NH3BH3 feq||0,1|H,1.096802,0.928824,-0.203041|H,1.096793,-0.288576 ,0.905908|H,1.096795,-0.640254,-0.702865|H,-1.241745,-1.143975,0.25006 5|H,-1.241752,0.788547,0.865677|H,-1.241753,0.355422,-1.115741|N,0.731 267,0.000001,0.|B,-0.936801,0.000001,0.||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-83.2246902|RMSD=3.811e-009|RMSF=5.911e-005|ZeroPoint=0.07006 78|Thermal=0.0739063|Dipole=2.1894842,-0.0000007,-0.0000028|DipoleDeri v=0.1660315,-0.0592057,0.0129592,-0.0363542,0.1733692,0.0066638,0.0079 34,0.0066412,0.2023597,0.1660503,0.0183884,-0.0576862,0.011294,0.20087 1,0.0092198,-0.035482,0.0092321,0.1748454,0.1660317,0.0407807,0.044779 9,0.0250796,0.189337,-0.0158833,0.0275311,-0.0158673,0.1863787,-0.1964 716,0.0135299,-0.0028808,-0.0859834,-0.3914256,0.0627324,0.0188128,0.0 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-0.00000027,0.39522775||0.00004049,0.00010006,-0.00002934,0.00005668,- 0.00003159,0.00009507,0.00005348,-0.00006739,-0.00008101,-0.00003271,- 0.00010660,0.00003119,-0.00003749,0.00007509,0.00008468,-0.00004070,0. 00003109,-0.00010669,-0.00004663,0.00000152,0.00001433,0.00000688,-0.0 0000218,-0.00000824|||@ I DON'T PRETEND TO UNDERSTAND THE UNIVERSE -- IT'S A GREAT DEAL BIGGER THAN I AM. -- ATTR. TO WILLIAM ALLINGHAM (1828-89) Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 09 15:05:39 2019.