Entering Link 1 = C:\G09W\l1.exe PID= 2720. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 07-Dec-2009 ****************************************** %chk=C:\Documents and Settings\sb807\My Documents\2.Computational Lab-Mod2\Part 3 - Mini project\SB807_NH3BH3_OPT(6-31G)_STA_FREQ.chk --------------------------------------------------- # freq b3lyp/6-31g geom=connectivity pop=(full,nbo) --------------------------------------------------- 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=6,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 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=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H 1.01395 -0.58534 -1.25128 H -1.01389 -0.58544 -1.25128 H -0.00006 1.17078 -1.25128 H -0.83351 0.48153 1.08062 H -0.00026 -0.9626 1.08062 H 0.83377 0.48107 1.08062 B 0. 0. -0.94041 N 0. 0. 0.74486 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 1.013950 -0.585339 -1.251278 2 1 0 -1.013893 -0.585437 -1.251278 3 1 0 -0.000057 1.170776 -1.251278 4 1 0 -0.833506 0.481526 1.080618 5 1 0 -0.000260 -0.962600 1.080618 6 1 0 0.833767 0.481075 1.080618 7 5 0 0.000000 0.000000 -0.940409 8 7 0 0.000000 0.000000 0.744861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027843 0.000000 3 H 2.027843 2.027843 0.000000 4 H 3.160543 2.570737 2.570495 0.000000 5 H 2.570737 2.570495 3.160543 1.667273 0.000000 6 H 2.570495 3.160543 2.570737 1.667273 1.667273 7 B 1.211345 1.211345 1.211345 2.238560 2.238560 8 N 2.314149 2.314149 2.314149 1.019477 1.019477 6 7 8 6 H 0.000000 7 B 2.238560 0.000000 8 N 1.019477 1.685270 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 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 0.585339 1.013950 -1.251278 2 1 0 0.585437 -1.013893 -1.251278 3 1 0 -1.170776 -0.000057 -1.251278 4 1 0 -0.481526 -0.833506 1.080618 5 1 0 0.962600 -0.000260 1.080618 6 1 0 -0.481075 0.833767 1.080618 7 5 0 0.000000 0.000000 -0.940409 8 7 0 0.000000 0.000000 0.744861 --------------------------------------------------------------------- Rotational constants (GHZ): 72.7595623 17.2858109 17.2858109 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2636636430 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=1049794. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1942274835 A.U. after 11 cycles Convg = 0.9559D-08 -V/T = 2.0063 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 30 NOA= 9 NOB= 9 NVA= 21 NVB= 21 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 doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=909829. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4. 15 vectors produced by pass 0 Test12= 1.26D-15 6.67D-09 XBig12= 1.35D+01 2.00D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.26D-15 6.67D-09 XBig12= 1.04D-01 1.10D-01. 15 vectors produced by pass 2 Test12= 1.26D-15 6.67D-09 XBig12= 1.73D-04 3.92D-03. 15 vectors produced by pass 3 Test12= 1.26D-15 6.67D-09 XBig12= 2.63D-07 1.40D-04. 15 vectors produced by pass 4 Test12= 1.26D-15 6.67D-09 XBig12= 2.28D-10 3.80D-06. 3 vectors produced by pass 5 Test12= 1.26D-15 6.67D-09 XBig12= 4.95D-14 6.72D-08. Inverted reduced A of dimension 78 with in-core refinement. Isotropic polarizability for W= 0.000000 22.66 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.40630 -6.67028 -0.95128 -0.55505 -0.55505 Alpha occ. eigenvalues -- -0.49995 -0.34441 -0.26644 -0.26644 Alpha virt. eigenvalues -- 0.02558 0.10355 0.10355 0.18233 0.22361 Alpha virt. eigenvalues -- 0.22361 0.24984 0.46529 0.46529 0.49976 Alpha virt. eigenvalues -- 0.69070 0.71639 0.71639 0.81492 0.86002 Alpha virt. eigenvalues -- 0.86002 0.92000 1.03872 1.07281 1.07281 Alpha virt. eigenvalues -- 1.49476 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.40630 -6.67028 -0.95128 -0.55505 -0.55505 1 1 H 1S -0.00018 -0.00141 0.00602 -0.00391 0.01836 2 2S -0.00124 0.00695 0.00612 -0.00395 0.01851 3 2 H 1S -0.00018 -0.00141 0.00602 0.01786 -0.00579 4 2S -0.00124 0.00695 0.00612 0.01800 -0.00584 5 3 H 1S -0.00018 -0.00141 0.00602 -0.01394 -0.01257 6 2S -0.00124 0.00695 0.00612 -0.01406 -0.01267 7 4 H 1S -0.00001 0.00025 0.13264 0.05898 -0.27736 8 2S 0.00317 0.00197 0.00068 0.02919 -0.13728 9 5 H 1S -0.00001 0.00025 0.13264 0.21071 0.18976 10 2S 0.00317 0.00197 0.00068 0.10429 0.09392 11 6 H 1S -0.00001 0.00025 0.13264 -0.26969 0.08760 12 2S 0.00317 0.00197 0.00068 -0.13348 0.04336 13 7 B 1S -0.00010 0.99502 -0.02634 0.00000 0.00000 14 2S -0.00060 0.03975 0.03994 0.00000 0.00000 15 2PX 0.00000 0.00000 0.00000 0.03381 0.03046 16 2PY 0.00000 0.00000 0.00000 -0.03046 0.03381 17 2PZ 0.00082 0.00139 0.03658 0.00000 0.00000 18 3S 0.00670 -0.03294 -0.01300 0.00000 0.00000 19 3PX 0.00000 0.00000 0.00000 -0.00344 -0.00310 20 3PY 0.00000 0.00000 0.00000 0.00310 -0.00344 21 3PZ 0.00182 -0.00111 -0.00983 0.00000 0.00000 22 8 N 1S 0.99523 0.00007 -0.20474 0.00000 0.00000 23 2S 0.03212 0.00052 0.42885 0.00000 0.00000 24 2PX 0.00000 0.00000 0.00000 0.37044 0.33379 25 2PY 0.00000 0.00000 0.00000 -0.33379 0.37044 26 2PZ 0.00081 0.00065 0.07380 0.00000 0.00000 27 3S -0.02154 -0.00012 0.46310 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.19442 0.17519 29 3PY 0.00000 0.00000 0.00000 -0.17519 0.19442 30 3PZ 0.00065 -0.00219 0.02954 0.00000 0.00000 6 7 8 9 10 O O O O V Eigenvalues -- -0.49995 -0.34441 -0.26644 -0.26644 0.02558 1 1 H 1S -0.10292 0.13734 0.26521 -0.08259 0.01739 2 2S -0.07346 0.13240 0.30413 -0.09471 -0.11465 3 2 H 1S -0.10292 0.13734 -0.06108 0.27097 0.01739 4 2S -0.07346 0.13240 -0.07004 0.31074 -0.11465 5 3 H 1S -0.10292 0.13734 -0.20413 -0.18838 0.01739 6 2S -0.07346 0.13240 -0.23409 -0.21603 -0.11465 7 4 H 1S 0.05957 0.03816 0.06576 -0.02046 -0.07695 8 2S 0.02352 0.04847 0.06375 -0.01984 -0.83625 9 5 H 1S 0.05957 0.03816 -0.05060 -0.04672 -0.07695 10 2S 0.02352 0.04847 -0.04906 -0.04529 -0.83625 11 6 H 1S 0.05957 0.03816 -0.01516 0.06718 -0.07695 12 2S 0.02352 0.04847 -0.01469 0.06513 -0.83625 13 7 B 1S 0.16375 -0.09474 0.00000 0.00000 -0.01631 14 2S -0.25594 0.16060 0.00000 0.00000 0.01285 15 2PX 0.00000 0.00000 0.27895 0.25746 0.00000 16 2PY 0.00000 0.00000 0.25746 -0.27895 0.00000 17 2PZ -0.06227 -0.22843 0.00000 0.00000 -0.10545 18 3S -0.15910 0.20266 0.00000 0.00000 0.27304 19 3PX 0.00000 0.00000 0.11411 0.10532 0.00000 20 3PY 0.00000 0.00000 0.10532 -0.11411 0.00000 21 3PZ -0.00570 -0.02069 0.00000 0.00000 -0.18911 22 8 N 1S 0.01063 0.04945 0.00000 0.00000 -0.12200 23 2S -0.01887 -0.10753 0.00000 0.00000 0.20888 24 2PX 0.00000 0.00000 -0.05238 -0.04835 0.00000 25 2PY 0.00000 0.00000 -0.04835 0.05238 0.00000 26 2PZ 0.38357 0.39128 0.00000 0.00000 0.16130 27 3S -0.03851 -0.24690 0.00000 0.00000 1.65061 28 3PX 0.00000 0.00000 -0.01465 -0.01353 0.00000 29 3PY 0.00000 0.00000 -0.01353 0.01465 0.00000 30 3PZ 0.26458 0.32097 0.00000 0.00000 0.29979 11 12 13 14 15 V V V V V Eigenvalues -- 0.10355 0.10355 0.18233 0.22361 0.22361 1 1 H 1S 0.00048 -0.00333 0.04257 -0.02079 0.10334 2 2S -0.00568 0.04159 0.26141 -0.38027 1.89020 3 2 H 1S -0.00313 0.00125 0.04257 -0.07910 -0.06968 4 2S 0.03886 -0.01587 0.26141 -1.44683 -1.27442 5 3 H 1S 0.00264 0.00208 0.04257 0.09989 -0.03366 6 2S -0.03317 -0.02571 0.26141 1.82710 -0.61578 7 4 H 1S -0.02022 0.14279 -0.05154 0.01162 -0.05773 8 2S -0.22209 1.56845 -0.42630 0.03005 -0.15063 9 5 H 1S -0.11354 -0.08891 -0.05154 -0.05581 0.01880 10 2S -1.24727 -0.97656 -0.42630 -0.14548 0.04930 11 6 H 1S 0.13377 -0.05388 -0.05154 0.04419 0.03893 12 2S 1.46936 -0.59189 -0.42630 0.11543 0.10134 13 7 B 1S 0.00000 0.00000 -0.04563 0.00000 0.00000 14 2S 0.00000 0.00000 0.04059 0.00000 0.00000 15 2PX 0.02432 0.01910 0.00000 0.30079 -0.10138 16 2PY -0.01910 0.02432 0.00000 -0.10138 -0.30079 17 2PZ 0.00000 0.00000 0.38070 0.00000 0.00000 18 3S 0.00000 0.00000 0.31179 0.00000 0.00000 19 3PX -0.11394 -0.08895 0.00000 1.81210 -0.61060 20 3PY 0.08895 -0.11394 0.00000 -0.61060 -1.81210 21 3PZ 0.00000 0.00000 1.37454 0.00000 0.00000 22 8 N 1S 0.00000 0.00000 0.02488 0.00000 0.00000 23 2S 0.00000 0.00000 -0.04713 0.00000 0.00000 24 2PX 0.32937 0.25802 0.00000 -0.00239 0.00070 25 2PY -0.25802 0.32937 0.00000 0.00070 0.00239 26 2PZ 0.00000 0.00000 0.33455 0.00000 0.00000 27 3S 0.00000 0.00000 -0.20090 0.00000 0.00000 28 3PX 0.80519 0.63073 0.00000 -0.14611 0.04909 29 3PY -0.63073 0.80519 0.00000 0.04909 0.14611 30 3PZ 0.00000 0.00000 0.83186 0.00000 0.00000 16 17 18 19 20 V V V V V Eigenvalues -- 0.24984 0.46529 0.46529 0.49976 0.69070 1 1 H 1S -0.00033 -0.05368 -0.24766 0.10200 -0.25099 2 2S -1.40265 -0.03745 -0.17265 0.02970 -0.49171 3 2 H 1S -0.00033 -0.18764 0.17032 0.10200 -0.25099 4 2S -1.40265 -0.13079 0.11876 0.02970 -0.49171 5 3 H 1S -0.00033 0.24132 0.07734 0.10200 -0.25099 6 2S -1.40265 0.16825 0.05389 0.02970 -0.49171 7 4 H 1S -0.00544 0.02926 0.13481 0.12135 0.19289 8 2S -0.02478 0.04094 0.18870 -0.14701 0.05797 9 5 H 1S -0.00544 -0.13138 -0.04206 0.12135 0.19289 10 2S -0.02478 -0.18389 -0.05889 -0.14701 0.05797 11 6 H 1S -0.00544 0.10212 -0.09275 0.12135 0.19289 12 2S -0.02478 0.14295 -0.12981 -0.14701 0.05797 13 7 B 1S -0.20353 0.00000 0.00000 0.01572 -0.08388 14 2S 0.34963 0.00000 0.00000 -0.12008 -1.19114 15 2PX 0.00000 -0.98814 -0.31668 0.00000 0.00000 16 2PY 0.00000 0.31668 -0.98814 0.00000 0.00000 17 2PZ 0.00062 0.00000 0.00000 -1.17734 -0.13606 18 3S 3.15857 0.00000 0.00000 0.04716 2.25994 19 3PX 0.00000 1.40679 0.45080 0.00000 0.00000 20 3PY 0.00000 -0.45080 1.40679 0.00000 0.00000 21 3PZ -0.03619 0.00000 0.00000 1.33950 -0.18959 22 8 N 1S 0.04063 0.00000 0.00000 -0.01570 0.03070 23 2S -0.08288 0.00000 0.00000 0.19365 -0.02567 24 2PX 0.00000 0.05332 0.01712 0.00000 0.00000 25 2PY 0.00000 -0.01712 0.05332 0.00000 0.00000 26 2PZ 0.07887 0.00000 0.00000 -0.09930 0.73749 27 3S -0.53019 0.00000 0.00000 -0.48591 -0.55614 28 3PX 0.00000 -0.01251 -0.00402 0.00000 0.00000 29 3PY 0.00000 0.00402 -0.01251 0.00000 0.00000 30 3PZ 0.49514 0.00000 0.00000 -0.09960 -0.96808 21 22 23 24 25 V V V V V Eigenvalues -- 0.71639 0.71639 0.81492 0.86002 0.86002 1 1 H 1S -0.10467 -0.14573 -0.24424 0.00295 -0.04038 2 2S 0.39625 0.55223 -0.48688 0.01254 -0.17242 3 2 H 1S -0.07387 0.16351 -0.24424 -0.03645 0.01764 4 2S 0.28012 -0.61928 -0.48688 -0.15559 0.07534 5 3 H 1S 0.17854 -0.01778 -0.24424 0.03350 0.02274 6 2S -0.67637 0.06705 -0.48688 0.14304 0.09707 7 4 H 1S 0.43173 0.60116 -0.61839 0.06032 -0.82430 8 2S 0.09469 0.13196 0.03170 -0.11158 1.52289 9 5 H 1S -0.73649 0.07331 -0.61839 0.68370 0.46439 10 2S -0.16162 0.01603 0.03170 -1.26307 -0.85807 11 6 H 1S 0.30476 -0.67447 -0.61839 -0.74403 0.35991 12 2S 0.06693 -0.14798 0.03170 1.37465 -0.66481 13 7 B 1S 0.00000 0.00000 -0.05869 0.00000 0.00000 14 2S 0.00000 0.00000 -1.04568 0.00000 0.00000 15 2PX 0.19202 -0.01909 0.00000 -0.10453 -0.07105 16 2PY 0.01909 0.19202 0.00000 0.07105 -0.10453 17 2PZ 0.00000 0.00000 -0.21087 0.00000 0.00000 18 3S 0.00000 0.00000 2.97861 0.00000 0.00000 19 3PX -1.04682 0.10377 0.00000 0.27907 0.18945 20 3PY -0.10377 -1.04682 0.00000 -0.18945 0.27907 21 3PZ 0.00000 0.00000 0.54663 0.00000 0.00000 22 8 N 1S 0.00000 0.00000 -0.06698 0.00000 0.00000 23 2S 0.00000 0.00000 0.39758 0.00000 0.00000 24 2PX -0.58778 0.05823 0.00000 -0.71494 -0.48602 25 2PY -0.05823 -0.58778 0.00000 0.48602 -0.71494 26 2PZ 0.00000 0.00000 -0.15632 0.00000 0.00000 27 3S 0.00000 0.00000 -0.51664 0.00000 0.00000 28 3PX 1.69987 -0.16854 0.00000 0.84073 0.57167 29 3PY 0.16854 1.69987 0.00000 -0.57167 0.84073 30 3PZ 0.00000 0.00000 1.02950 0.00000 0.00000 26 27 28 29 30 V V V V V Eigenvalues -- 0.92000 1.03872 1.07281 1.07281 1.49476 1 1 H 1S -0.10125 0.66412 0.00201 -1.09590 0.20500 2 2S -0.77509 -1.54224 -0.00290 1.61253 0.39576 3 2 H 1S -0.10125 0.66412 -0.95008 0.54621 0.20500 4 2S -0.77509 -1.54224 1.39794 -0.80376 0.39576 5 3 H 1S -0.10125 0.66412 0.94807 0.54969 0.20500 6 2S -0.77509 -1.54224 -1.39504 -0.80877 0.39576 7 4 H 1S 0.31463 -0.03089 0.00029 -0.16725 -0.49369 8 2S -1.00920 0.14847 0.00054 -0.24705 -0.21583 9 5 H 1S 0.31463 -0.03089 0.14470 0.08388 -0.49369 10 2S -1.00920 0.14847 0.21368 0.12399 -0.21583 11 6 H 1S 0.31463 -0.03089 -0.14499 0.08338 -0.49369 12 2S -1.00920 0.14847 -0.21422 0.12306 -0.21583 13 7 B 1S -0.07247 0.02910 0.00000 0.00000 0.09674 14 2S -1.47399 -1.61522 0.00000 0.00000 0.33236 15 2PX 0.00000 0.00000 0.59902 0.34728 0.00000 16 2PY 0.00000 0.00000 -0.34728 0.59902 0.00000 17 2PZ 0.01601 0.30949 0.00000 0.00000 -0.41110 18 3S 4.20049 4.08494 0.00000 0.00000 -2.74886 19 3PX 0.00000 0.00000 -0.85332 -0.49460 0.00000 20 3PY 0.00000 0.00000 0.49460 -0.85332 0.00000 21 3PZ 0.67893 -0.33438 0.00000 0.00000 -0.70546 22 8 N 1S 0.05718 -0.00697 0.00000 0.00000 -0.03922 23 2S -0.82941 0.39019 0.00000 0.00000 -1.84581 24 2PX 0.00000 0.00000 0.12095 0.07021 0.00000 25 2PY 0.00000 0.00000 -0.07021 0.12095 0.00000 26 2PZ -0.64630 0.07791 0.00000 0.00000 0.33552 27 3S 1.03289 -1.08775 0.00000 0.00000 4.08133 28 3PX 0.00000 0.00000 -0.41438 -0.24051 0.00000 29 3PY 0.00000 0.00000 0.24051 -0.41438 0.00000 30 3PZ 1.65628 0.06424 0.00000 0.00000 -0.92583 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21400 2 2S 0.22921 0.24968 3 2 H 1S -0.01853 -0.03730 0.21400 4 2S -0.03729 -0.05580 0.22921 0.24968 5 3 H 1S -0.01853 -0.03729 -0.01853 -0.03730 0.21400 6 2S -0.03730 -0.05580 -0.03729 -0.05580 0.22921 7 4 H 1S 0.02743 0.03612 -0.01398 -0.01358 -0.01400 8 2S 0.04030 0.04663 -0.00743 -0.00920 -0.00744 9 5 H 1S -0.01398 -0.01358 -0.01400 -0.01360 0.02743 10 2S -0.00743 -0.00920 -0.00744 -0.00921 0.04030 11 6 H 1S -0.01400 -0.01360 0.02743 0.03612 -0.01398 12 2S -0.00744 -0.00921 0.04030 0.04663 -0.00743 13 7 B 1S -0.06286 -0.03564 -0.06286 -0.03564 -0.06286 14 2S 0.09716 0.08117 0.09716 0.08117 0.09716 15 2PX 0.10629 0.12177 0.10631 0.12179 -0.21259 16 2PY 0.18412 0.21094 -0.18411 -0.21092 -0.00001 17 2PZ -0.04949 -0.05088 -0.04949 -0.05088 -0.04949 18 3S 0.08835 0.07641 0.08835 0.07641 0.08835 19 3PX 0.04304 0.04937 0.04305 0.04938 -0.08609 20 3PY 0.07456 0.08552 -0.07455 -0.08552 0.00000 21 3PZ -0.00462 -0.00478 -0.00462 -0.00478 -0.00462 22 8 N 1S 0.00857 0.00656 0.00857 0.00656 0.00857 23 2S -0.02050 -0.02053 -0.02050 -0.02053 -0.02050 24 2PX -0.01044 -0.01327 -0.01044 -0.01327 0.02088 25 2PY -0.01809 -0.02299 0.01808 0.02298 0.00000 26 2PZ 0.02941 0.04817 0.02941 0.04817 0.02941 27 3S -0.05431 -0.05400 -0.05431 -0.05400 -0.05431 28 3PX -0.00062 -0.00139 -0.00063 -0.00140 0.00125 29 3PY -0.00109 -0.00243 0.00108 0.00242 0.00001 30 3PZ 0.03406 0.04645 0.03406 0.04645 0.03406 6 7 8 9 10 6 2S 0.24968 7 4 H 1S -0.01360 0.21550 8 2S -0.00921 0.09547 0.05414 9 5 H 1S 0.03612 -0.03995 -0.03771 0.21550 10 2S 0.04663 -0.03771 -0.01832 0.09547 0.05414 11 6 H 1S -0.01358 -0.03995 -0.03771 -0.03995 -0.03771 12 2S -0.00920 -0.03771 -0.01832 -0.03771 -0.01832 13 7 B 1S -0.03564 0.00578 0.00241 0.00578 0.00241 14 2S 0.08117 -0.00762 0.00374 -0.00762 0.00374 15 2PX -0.24356 0.01324 0.01896 -0.02648 -0.03791 16 2PY -0.00001 0.02293 0.03283 0.00001 0.00000 17 2PZ -0.05088 -0.01515 -0.02501 -0.01515 -0.02501 18 3S 0.07641 -0.00696 0.01206 -0.00696 0.01206 19 3PX -0.09875 0.01201 0.01102 -0.02402 -0.02204 20 3PY -0.00001 0.02079 0.01908 0.00001 0.00000 21 3PZ -0.00478 -0.00487 -0.00228 -0.00487 -0.00228 22 8 N 1S 0.00656 -0.04929 0.01133 -0.04929 0.01133 23 2S -0.02053 0.10331 -0.01052 0.10331 -0.01052 24 2PX 0.02654 -0.14637 -0.07477 0.29261 0.14948 25 2PY 0.00000 -0.25337 -0.12944 -0.00008 -0.00004 26 2PZ 0.04817 0.09514 0.05608 0.09514 0.05608 27 3S -0.05400 0.09942 -0.02525 0.09942 -0.02525 28 3PX 0.00280 -0.07562 -0.03808 0.15117 0.07612 29 3PY 0.00001 -0.13089 -0.06591 -0.00004 -0.00002 30 3PZ 0.04645 0.06385 0.04359 0.06385 0.04359 11 12 13 14 15 11 6 H 1S 0.21550 12 2S 0.09547 0.05414 13 7 B 1S 0.00578 0.00241 2.05311 14 2S -0.00762 0.00374 -0.03726 0.18895 15 2PX 0.01323 0.01896 0.00000 0.00000 0.29234 16 2PY -0.02293 -0.03283 0.00000 0.00000 0.00000 17 2PZ -0.01515 -0.02501 0.02373 -0.03847 0.00000 18 3S -0.00696 0.01206 -0.15537 0.14287 0.00000 19 3PX 0.01200 0.01102 0.00000 0.00000 0.11747 20 3PY -0.02080 -0.01908 0.00000 0.00000 0.00000 21 3PZ -0.00487 -0.00228 0.00036 -0.00460 0.00000 22 8 N 1S -0.04929 0.01133 0.00484 -0.00710 0.00000 23 2S 0.10331 -0.01052 -0.00738 0.00938 0.00000 24 2PX -0.14624 -0.07471 0.00000 0.00000 -0.00874 25 2PY 0.25344 0.12947 0.00000 0.00000 0.00000 26 2PZ 0.09514 0.05608 0.04888 -0.06471 0.00000 27 3S 0.09942 -0.02525 0.00953 -0.02258 0.00000 28 3PX -0.07555 -0.03804 0.00000 0.00000 0.00868 29 3PY 0.13093 0.06593 0.00000 0.00000 -0.00001 30 3PZ 0.06385 0.04359 0.01993 -0.03015 0.00000 16 17 18 19 20 16 2PY 0.29234 17 2PZ 0.00000 0.11480 18 3S 0.00000 -0.07381 0.13537 19 3PX 0.00000 0.00000 0.00000 0.04827 20 3PY 0.11747 0.00000 0.00000 0.00000 0.04827 21 3PZ 0.00000 0.00944 -0.00622 0.00000 0.00000 22 8 N 1S 0.00000 -0.03726 0.03532 0.00000 0.00000 23 2S 0.00000 0.08291 -0.04833 0.00000 0.00000 24 2PX 0.00000 0.00000 0.00000 -0.02676 0.00000 25 2PY -0.00874 0.00000 0.00000 0.00000 -0.02676 26 2PZ 0.00000 -0.22113 0.03459 0.00000 0.00000 27 3S 0.00000 0.15145 -0.10014 0.00000 0.00000 28 3PX 0.00001 0.00000 0.00000 -0.00862 0.00000 29 3PY 0.00868 0.00000 0.00000 0.00000 -0.00862 30 3PZ 0.00000 -0.17743 0.04529 0.00000 0.00000 21 22 23 24 25 21 3PZ 0.00112 22 8 N 1S 0.00549 2.06991 23 2S -0.00365 -0.12272 0.39373 24 2PX 0.00000 0.00000 0.00000 0.50744 25 2PY 0.00000 0.00000 0.00000 0.00000 0.50744 26 2PZ -0.02202 0.01826 -0.03527 0.00000 0.00000 27 3S 0.00147 -0.25775 0.45037 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.26384 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.26384 30 3PZ -0.01687 0.02658 -0.05363 0.00000 0.00000 26 27 28 29 30 26 2PZ 0.61134 27 3S -0.15444 0.55475 28 3PX 0.00000 0.00000 0.13778 29 3PY 0.00000 0.00000 0.00000 0.13778 30 3PZ 0.45850 -0.15154 0.00000 0.00000 0.34780 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21400 2 2S 0.15089 0.24968 3 2 H 1S -0.00011 -0.00358 0.21400 4 2S -0.00358 -0.01707 0.15089 0.24968 5 3 H 1S -0.00011 -0.00358 -0.00011 -0.00358 0.21400 6 2S -0.00358 -0.01707 -0.00358 -0.01707 0.15089 7 4 H 1S 0.00000 0.00022 0.00000 -0.00041 0.00000 8 2S 0.00025 0.00263 -0.00022 -0.00137 -0.00022 9 5 H 1S 0.00000 -0.00041 0.00000 -0.00041 0.00000 10 2S -0.00022 -0.00137 -0.00022 -0.00137 0.00025 11 6 H 1S 0.00000 -0.00041 0.00000 0.00022 0.00000 12 2S -0.00022 -0.00137 0.00025 0.00263 -0.00022 13 7 B 1S -0.00171 -0.00374 -0.00171 -0.00374 -0.00171 14 2S 0.02629 0.04193 0.02629 0.04193 0.02629 15 2PX 0.02012 0.02127 0.02013 0.02128 0.08051 16 2PY 0.06039 0.06382 0.06038 0.06382 0.00000 17 2PZ 0.00498 0.00472 0.00498 0.00472 0.00498 18 3S 0.02938 0.05211 0.02938 0.05211 0.02938 19 3PX 0.00955 0.01485 0.00955 0.01485 0.03820 20 3PY 0.02865 0.04456 0.02865 0.04455 0.00000 21 3PZ 0.00054 0.00076 0.00054 0.00076 0.00054 22 8 N 1S 0.00000 0.00005 0.00000 0.00005 0.00000 23 2S -0.00002 -0.00113 -0.00002 -0.00113 -0.00002 24 2PX -0.00001 -0.00018 -0.00001 -0.00018 -0.00003 25 2PY -0.00002 -0.00055 -0.00002 -0.00055 0.00000 26 2PZ -0.00007 -0.00229 -0.00007 -0.00229 -0.00007 27 3S -0.00180 -0.00924 -0.00180 -0.00924 -0.00180 28 3PX -0.00002 -0.00010 -0.00002 -0.00011 -0.00006 29 3PY -0.00005 -0.00032 -0.00005 -0.00032 0.00000 30 3PZ -0.00299 -0.01192 -0.00299 -0.01192 -0.00299 6 7 8 9 10 6 2S 0.24968 7 4 H 1S -0.00041 0.21550 8 2S -0.00137 0.06285 0.05414 9 5 H 1S 0.00022 -0.00116 -0.00675 0.21550 10 2S 0.00263 -0.00675 -0.00823 0.06285 0.05414 11 6 H 1S -0.00041 -0.00116 -0.00675 -0.00116 -0.00675 12 2S -0.00137 -0.00675 -0.00823 -0.00675 -0.00823 13 7 B 1S -0.00374 0.00000 0.00004 0.00000 0.00004 14 2S 0.04193 -0.00011 0.00049 -0.00011 0.00049 15 2PX 0.08509 -0.00009 -0.00064 -0.00036 -0.00255 16 2PY 0.00000 -0.00027 -0.00191 0.00000 0.00000 17 2PZ 0.00472 -0.00044 -0.00353 -0.00044 -0.00353 18 3S 0.05211 -0.00060 0.00335 -0.00060 0.00335 19 3PX 0.05941 -0.00056 -0.00111 -0.00225 -0.00444 20 3PY 0.00000 -0.00169 -0.00333 0.00000 0.00000 21 3PZ 0.00076 -0.00096 -0.00096 -0.00096 -0.00096 22 8 N 1S 0.00005 -0.00166 0.00089 -0.00166 0.00089 23 2S -0.00113 0.02657 -0.00444 0.02657 -0.00444 24 2PX -0.00074 0.02236 0.00688 0.08934 0.02750 25 2PY 0.00000 0.06699 0.02062 0.00000 0.00000 26 2PZ -0.00229 0.01013 0.00360 0.01013 0.00360 27 3S -0.00924 0.04025 -0.01772 0.04025 -0.01772 28 3PX -0.00042 0.01976 0.00968 0.07896 0.03867 29 3PY 0.00000 0.05920 0.02899 0.00000 0.00000 30 3PZ -0.01192 0.01163 0.00772 0.01163 0.00772 11 12 13 14 15 11 6 H 1S 0.21550 12 2S 0.06285 0.05414 13 7 B 1S 0.00000 0.00004 2.05311 14 2S -0.00011 0.00049 -0.00830 0.18895 15 2PX -0.00009 -0.00064 0.00000 0.00000 0.29234 16 2PY -0.00027 -0.00191 0.00000 0.00000 0.00000 17 2PZ -0.00044 -0.00353 0.00000 0.00000 0.00000 18 3S -0.00060 0.00335 -0.03087 0.12112 0.00000 19 3PX -0.00056 -0.00111 0.00000 0.00000 0.07326 20 3PY -0.00169 -0.00333 0.00000 0.00000 0.00000 21 3PZ -0.00096 -0.00096 0.00000 0.00000 0.00000 22 8 N 1S -0.00166 0.00089 0.00000 -0.00006 0.00000 23 2S 0.02657 -0.00444 -0.00001 0.00085 0.00000 24 2PX 0.02231 0.00687 0.00000 0.00000 -0.00038 25 2PY 0.06703 0.02063 0.00000 0.00000 0.00000 26 2PZ 0.01013 0.00360 -0.00019 0.00762 0.00000 27 3S 0.04025 -0.01772 0.00036 -0.00588 0.00000 28 3PX 0.01972 0.00966 0.00000 0.00000 0.00173 29 3PY 0.05924 0.02901 0.00000 0.00000 0.00000 30 3PZ 0.01163 0.00772 -0.00205 0.01412 0.00000 16 17 18 19 20 16 2PY 0.29234 17 2PZ 0.00000 0.11480 18 3S 0.00000 0.00000 0.13537 19 3PX 0.00000 0.00000 0.00000 0.04827 20 3PY 0.07326 0.00000 0.00000 0.00000 0.04827 21 3PZ 0.00000 0.00589 0.00000 0.00000 0.00000 22 8 N 1S 0.00000 -0.00079 0.00119 0.00000 0.00000 23 2S 0.00000 0.01354 -0.00988 0.00000 0.00000 24 2PX 0.00000 0.00000 0.00000 -0.00294 0.00000 25 2PY -0.00038 0.00000 0.00000 0.00000 -0.00294 26 2PZ 0.00000 0.04127 -0.00431 0.00000 0.00000 27 3S 0.00000 0.04418 -0.04264 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 -0.00355 0.00000 29 3PY 0.00173 0.00000 0.00000 0.00000 -0.00355 30 3PZ 0.00000 0.06406 -0.02116 0.00000 0.00000 21 22 23 24 25 21 3PZ 0.00112 22 8 N 1S 0.00041 2.06991 23 2S -0.00144 -0.02727 0.39373 24 2PX 0.00000 0.00000 0.00000 0.50744 25 2PY 0.00000 0.00000 0.00000 0.00000 0.50744 26 2PZ 0.00299 0.00000 0.00000 0.00000 0.00000 27 3S 0.00089 -0.04430 0.34927 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.13701 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.13701 30 3PZ 0.00424 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2PZ 0.61134 27 3S 0.00000 0.55475 28 3PX 0.00000 0.00000 0.13778 29 3PY 0.00000 0.00000 0.00000 0.13778 30 3PZ 0.23810 0.00000 0.00000 0.00000 0.34780 Gross orbital populations: 1 1 1 H 1S 0.53053 2 2S 0.57313 3 2 H 1S 0.53053 4 2S 0.57313 5 3 H 1S 0.53053 6 2S 0.57313 7 4 H 1S 0.51244 8 2S 0.13535 9 5 H 1S 0.51244 10 2S 0.13535 11 6 H 1S 0.51244 12 2S 0.13535 13 7 B 1S 1.99580 14 2S 0.52420 15 2PX 0.61098 16 2PY 0.61098 17 2PZ 0.30015 18 3S 0.40153 19 3PX 0.25141 20 3PY 0.25141 21 3PZ 0.01226 22 8 N 1S 1.99693 23 2S 0.78171 24 2PX 0.81524 25 2PY 0.81524 26 2PZ 0.93094 27 3S 0.89108 28 3PX 0.44867 29 3PY 0.44867 30 3PZ 0.65843 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.765459 -0.024347 -0.024347 0.003102 -0.002006 -0.002009 2 H -0.024347 0.765459 -0.024347 -0.002006 -0.002009 0.003102 3 H -0.024347 -0.024347 0.765459 -0.002009 0.003102 -0.002006 4 H 0.003102 -0.002006 -0.002009 0.395333 -0.022883 -0.022883 5 H -0.002006 -0.002009 0.003102 -0.022883 0.395333 -0.022883 6 H -0.002009 0.003102 -0.002006 -0.022883 -0.022883 0.395333 7 B 0.418472 0.418472 0.418472 -0.012316 -0.012316 -0.012316 8 N -0.030665 -0.030665 -0.030665 0.311448 0.311448 0.311448 7 8 1 H 0.418472 -0.030665 2 H 0.418472 -0.030665 3 H 0.418472 -0.030665 4 H -0.012316 0.311448 5 H -0.012316 0.311448 6 H -0.012316 0.311448 7 B 3.643267 0.096990 8 N 0.096990 6.847599 Mulliken atomic charges: 1 1 H -0.103660 2 H -0.103660 3 H -0.103660 4 H 0.352214 5 H 0.352214 6 H 0.352214 7 B 0.041274 8 N -0.786937 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.269705 8 N 0.269705 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H -0.238312 2 H -0.238312 3 H -0.238309 4 H 0.206626 5 H 0.206622 6 H 0.206626 7 B 0.545093 8 N -0.450035 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 B -0.169839 8 N 0.169840 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 118.9677 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.6808 Tot= 5.6808 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.6402 YY= -15.6402 ZZ= -16.3508 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2369 YY= 0.2369 ZZ= -0.4737 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.6810 YYY= 0.0008 ZZZ= 18.3580 XYY= -1.6810 XXY= -0.0008 XXZ= 8.2908 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.2908 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4301 YYYY= -34.4301 ZZZZ= -108.5742 XXXY= 0.0000 XXXZ= 0.6541 YYYX= 0.0000 YYYZ= 0.0011 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4767 XXZZ= -23.8710 YYZZ= -23.8710 XXYZ= -0.0011 YYXZ= -0.6541 ZZXY= 0.0000 N-N= 4.026366364296D+01 E-N=-2.728615517264D+02 KE= 8.267122021407D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.406296 22.051040 2 O -6.670278 10.847522 3 O -0.951282 1.855820 4 O -0.555055 1.350864 5 O -0.555055 1.350864 6 O -0.499946 1.203461 7 O -0.344407 1.232679 8 O -0.266440 0.721681 9 O -0.266440 0.721681 10 V 0.025581 1.032615 11 V 0.103550 1.056145 12 V 0.103550 1.056145 13 V 0.182335 1.109088 14 V 0.223605 0.664751 15 V 0.223605 0.664751 16 V 0.249843 1.226452 17 V 0.465287 1.405849 18 V 0.465287 1.405849 19 V 0.499760 1.728313 20 V 0.690700 2.143555 21 V 0.716387 1.924869 22 V 0.716387 1.924869 23 V 0.814921 2.287641 24 V 0.860024 3.129119 25 V 0.860024 3.129119 26 V 0.920001 2.776415 27 V 1.038720 2.458633 28 V 1.072811 2.434874 29 V 1.072811 2.434874 30 V 1.494757 3.068229 Total kinetic energy from orbitals= 8.267122021407D+01 Exact polarizability: 23.567 0.000 23.567 0.000 0.000 20.853 Approx polarizability: 29.445 0.000 29.445 0.000 0.000 22.841 ******************************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: Title Card Required Storage needed: 2930 in NPA, 3763 in NBO ( 33554198 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05536 0.04243 2 H 1 S Ryd( 2S) 0.00019 0.79511 3 H 2 S Val( 1S) 1.05536 0.04243 4 H 2 S Ryd( 2S) 0.00019 0.79511 5 H 3 S Val( 1S) 1.05536 0.04243 6 H 3 S Ryd( 2S) 0.00019 0.79511 7 H 4 S Val( 1S) 0.55860 0.09743 8 H 4 S Ryd( 2S) 0.00141 0.54649 9 H 5 S Val( 1S) 0.55860 0.09743 10 H 5 S Ryd( 2S) 0.00141 0.54649 11 H 6 S Val( 1S) 0.55860 0.09743 12 H 6 S Ryd( 2S) 0.00141 0.54649 13 B 7 S Cor( 1S) 1.99936 -6.58606 14 B 7 S Val( 2S) 0.84999 0.04531 15 B 7 S Ryd( 3S) 0.00023 0.80144 16 B 7 px Val( 2p) 0.96241 0.10943 17 B 7 px Ryd( 3p) 0.00103 0.45109 18 B 7 py Val( 2p) 0.96241 0.10943 19 B 7 py Ryd( 3p) 0.00103 0.45109 20 B 7 pz Val( 2p) 0.40368 0.09165 21 B 7 pz Ryd( 3p) 0.00145 0.48887 22 N 8 S Cor( 1S) 1.99957 -14.25591 23 N 8 S Val( 2S) 1.43237 -0.67057 24 N 8 S Ryd( 3S) 0.00073 1.38228 25 N 8 px Val( 2p) 1.44618 -0.28657 26 N 8 px Ryd( 3p) 0.00049 0.75746 27 N 8 py Val( 2p) 1.44618 -0.28657 28 N 8 py Ryd( 3p) 0.00049 0.75746 29 N 8 pz Val( 2p) 1.64175 -0.30834 30 N 8 pz Ryd( 3p) 0.00392 0.78885 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05556 0.00000 1.05536 0.00019 1.05556 H 2 -0.05556 0.00000 1.05536 0.00019 1.05556 H 3 -0.05556 0.00000 1.05536 0.00019 1.05556 H 4 0.43998 0.00000 0.55860 0.00141 0.56002 H 5 0.43998 0.00000 0.55860 0.00141 0.56002 H 6 0.43998 0.00000 0.55860 0.00141 0.56002 B 7 -0.18160 1.99936 3.17849 0.00375 5.18160 N 8 -0.97168 1.99957 5.96649 0.00563 7.97168 ======================================================================= * Total * 0.00000 3.99893 13.98688 0.01419 18.00000 Natural Population -------------------------------------------------------- Core 3.99893 ( 99.9732% of 4) Valence 13.98688 ( 99.9063% of 14) Natural Minimal Basis 17.98581 ( 99.9212% of 18) Natural Rydberg Basis 0.01419 ( 0.0788% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) H 4 1S( 0.56) H 5 1S( 0.56) H 6 1S( 0.56) B 7 [core]2S( 0.85)2p( 2.33) N 8 [core]2S( 1.43)2p( 4.53) 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 17.95827 0.04173 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99893 ( 99.973% of 4) Valence Lewis 13.95935 ( 99.710% of 14) ================== ============================ Total Lewis 17.95827 ( 99.768% of 18) ----------------------------------------------------- Valence non-Lewis 0.03382 ( 0.188% of 18) Rydberg non-Lewis 0.00790 ( 0.044% of 18) ================== ============================ Total non-Lewis 0.04173 ( 0.232% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99220) BD ( 1) H 1 - B 7 ( 52.92%) 0.7275* H 1 s(100.00%) 1.0000 0.0001 ( 47.08%) 0.6861* B 7 s( 28.24%)p 2.54( 71.76%) 0.0000 0.5314 -0.0029 0.4082 -0.0038 0.7071 -0.0066 -0.2250 -0.0175 2. (1.99220) BD ( 1) H 2 - B 7 ( 52.92%) 0.7275* H 2 s(100.00%) 1.0000 0.0001 ( 47.08%) 0.6861* B 7 s( 28.24%)p 2.54( 71.76%) 0.0000 0.5314 -0.0029 0.4083 -0.0038 -0.7071 0.0066 -0.2250 -0.0175 3. (1.99220) BD ( 1) H 3 - B 7 ( 52.92%) 0.7275* H 3 s(100.00%) 1.0000 0.0001 ( 47.08%) 0.6861* B 7 s( 28.24%)p 2.54( 71.76%) 0.0000 0.5314 -0.0029 -0.8165 0.0077 0.0000 0.0000 -0.2250 -0.0175 4. (1.99653) BD ( 1) H 4 - N 8 ( 27.72%) 0.5265* H 4 s(100.00%) 1.0000 -0.0009 ( 72.28%) 0.8502* N 8 s( 22.24%)p 3.50( 77.76%) 0.0000 0.4716 0.0063 -0.4084 -0.0074 -0.7069 -0.0128 0.3330 0.0069 5. (1.99653) BD ( 1) H 5 - N 8 ( 27.72%) 0.5265* H 5 s(100.00%) 1.0000 -0.0009 ( 72.28%) 0.8502* N 8 s( 22.24%)p 3.50( 77.76%) 0.0000 0.4716 0.0063 0.8164 0.0148 -0.0002 0.0000 0.3330 0.0069 6. (1.99653) BD ( 1) H 6 - N 8 ( 27.72%) 0.5265* H 6 s(100.00%) 1.0000 -0.0009 ( 72.28%) 0.8502* N 8 s( 22.24%)p 3.50( 77.76%) 0.0000 0.4716 0.0063 -0.4080 -0.0074 0.7071 0.0128 0.3330 0.0069 7. (1.99317) BD ( 1) B 7 - N 8 ( 17.96%) 0.4238* B 7 s( 15.30%)p 5.53( 84.70%) -0.0001 -0.3906 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.9199 -0.0287 ( 82.04%) 0.9058* N 8 s( 33.17%)p 2.01( 66.83%) -0.0001 -0.5758 0.0132 0.0000 0.0000 0.0000 0.0000 0.8162 -0.0457 8. (1.99936) CR ( 1) B 7 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 9. (1.99957) CR ( 1) N 8 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 10. (0.00019) RY*( 1) H 1 s(100.00%) -0.0001 1.0000 11. (0.00019) RY*( 1) H 2 s(100.00%) -0.0001 1.0000 12. (0.00019) RY*( 1) H 3 s(100.00%) -0.0001 1.0000 13. (0.00141) RY*( 1) H 4 s(100.00%) 0.0009 1.0000 14. (0.00141) RY*( 1) H 5 s(100.00%) 0.0009 1.0000 15. (0.00141) RY*( 1) H 6 s(100.00%) 0.0009 1.0000 16. (0.00096) RY*( 1) B 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0094 1.0000 0.0000 0.0000 0.0000 0.0000 17. (0.00096) RY*( 2) B 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0094 1.0000 0.0000 0.0000 18. (0.00055) RY*( 3) B 7 s( 0.03%)p99.99( 99.97%) 0.0000 0.0167 -0.0074 0.0000 0.0000 0.0000 0.0000 -0.0381 0.9991 19. (0.00004) RY*( 4) B 7 s( 99.95%)p 0.00( 0.05%) 20. (0.00053) RY*( 1) N 8 s( 43.01%)p 1.33( 56.99%) 0.0000 0.0265 0.6552 0.0000 0.0000 0.0000 0.0000 -0.0342 -0.7542 21. (0.00002) RY*( 2) N 8 s( 57.10%)p 0.75( 42.90%) 22. (0.00001) RY*( 3) N 8 s( 0.00%)p 1.00(100.00%) 23. (0.00001) RY*( 4) N 8 s( 0.00%)p 1.00(100.00%) 24. (0.00217) BD*( 1) H 1 - B 7 ( 47.08%) 0.6861* H 1 s(100.00%) -1.0000 -0.0001 ( 52.92%) -0.7275* B 7 s( 28.24%)p 2.54( 71.76%) 0.0000 -0.5314 0.0029 -0.4082 0.0038 -0.7071 0.0066 0.2250 0.0175 25. (0.00217) BD*( 1) H 2 - B 7 ( 47.08%) 0.6861* H 2 s(100.00%) -1.0000 -0.0001 ( 52.92%) -0.7275* B 7 s( 28.24%)p 2.54( 71.76%) 0.0000 -0.5314 0.0029 -0.4083 0.0038 0.7071 -0.0066 0.2250 0.0175 26. (0.00217) BD*( 1) H 3 - B 7 ( 47.08%) 0.6861* H 3 s(100.00%) -1.0000 -0.0001 ( 52.92%) -0.7275* B 7 s( 28.24%)p 2.54( 71.76%) 0.0000 -0.5314 0.0029 0.8165 -0.0077 0.0000 0.0000 0.2250 0.0175 27. (0.00720) BD*( 1) H 4 - N 8 ( 72.28%) 0.8502* H 4 s(100.00%) 1.0000 -0.0009 ( 27.72%) -0.5265* N 8 s( 22.24%)p 3.50( 77.76%) 0.0000 0.4716 0.0063 -0.4084 -0.0074 -0.7069 -0.0128 0.3330 0.0069 28. (0.00720) BD*( 1) H 5 - N 8 ( 72.28%) 0.8502* H 5 s(100.00%) 1.0000 -0.0009 ( 27.72%) -0.5265* N 8 s( 22.24%)p 3.50( 77.76%) 0.0000 0.4716 0.0063 0.8164 0.0148 -0.0002 0.0000 0.3330 0.0069 29. (0.00720) BD*( 1) H 6 - N 8 ( 72.28%) 0.8502* H 6 s(100.00%) 1.0000 -0.0009 ( 27.72%) -0.5265* N 8 s( 22.24%)p 3.50( 77.76%) 0.0000 0.4716 0.0063 -0.4080 -0.0074 0.7071 0.0128 0.3330 0.0069 30. (0.00574) BD*( 1) B 7 - N 8 ( 82.04%) 0.9058* B 7 s( 15.30%)p 5.53( 84.70%) -0.0001 -0.3906 -0.0218 0.0000 0.0000 0.0000 0.0000 -0.9199 -0.0287 ( 17.96%) -0.4238* N 8 s( 33.17%)p 2.01( 66.83%) -0.0001 -0.5758 0.0132 0.0000 0.0000 0.0000 0.0000 0.8162 -0.0457 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 - B 7 75.1 240.0 -- -- -- 106.7 60.0 1.8 2. BD ( 1) H 2 - B 7 75.1 120.0 -- -- -- 106.7 300.0 1.8 3. BD ( 1) H 3 - B 7 75.1 0.0 -- -- -- 106.7 180.0 1.8 4. BD ( 1) H 4 - N 8 109.2 60.0 -- -- -- 67.8 240.0 3.0 5. BD ( 1) H 5 - N 8 109.2 180.0 -- -- -- 67.8 0.0 3.0 6. BD ( 1) H 6 - N 8 109.2 300.0 -- -- -- 67.8 120.0 3.0 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 - B 7 / 27. BD*( 1) H 4 - N 8 1.82 0.74 0.033 1. BD ( 1) H 1 - B 7 / 30. BD*( 1) B 7 - N 8 0.55 0.59 0.016 2. BD ( 1) H 2 - B 7 / 29. BD*( 1) H 6 - N 8 1.82 0.74 0.033 2. BD ( 1) H 2 - B 7 / 30. BD*( 1) B 7 - N 8 0.55 0.59 0.016 3. BD ( 1) H 3 - B 7 / 28. BD*( 1) H 5 - N 8 1.82 0.74 0.033 3. BD ( 1) H 3 - B 7 / 30. BD*( 1) B 7 - N 8 0.55 0.59 0.016 4. BD ( 1) H 4 - N 8 / 30. BD*( 1) B 7 - N 8 1.06 0.93 0.028 5. BD ( 1) H 5 - N 8 / 16. RY*( 1) B 7 0.51 1.14 0.022 5. BD ( 1) H 5 - N 8 / 30. BD*( 1) B 7 - N 8 1.06 0.93 0.028 6. BD ( 1) H 6 - N 8 / 30. BD*( 1) B 7 - N 8 1.06 0.93 0.028 7. BD ( 1) B 7 - N 8 / 13. RY*( 1) H 4 0.54 1.13 0.022 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 5 0.54 1.13 0.022 7. BD ( 1) B 7 - N 8 / 15. RY*( 1) H 6 0.54 1.13 0.022 7. BD ( 1) B 7 - N 8 / 27. BD*( 1) H 4 - N 8 1.68 0.98 0.036 7. BD ( 1) B 7 - N 8 / 28. BD*( 1) H 5 - N 8 1.68 0.98 0.036 7. BD ( 1) B 7 - N 8 / 29. BD*( 1) H 6 - N 8 1.68 0.98 0.036 8. CR ( 1) B 7 / 10. RY*( 1) H 1 0.55 7.38 0.057 8. CR ( 1) B 7 / 11. RY*( 1) H 2 0.55 7.38 0.057 8. CR ( 1) B 7 / 12. RY*( 1) H 3 0.55 7.38 0.057 8. CR ( 1) B 7 / 30. BD*( 1) B 7 - N 8 1.10 6.83 0.078 9. CR ( 1) N 8 / 13. RY*( 1) H 4 0.55 14.80 0.080 9. CR ( 1) N 8 / 14. RY*( 1) H 5 0.55 14.80 0.080 9. CR ( 1) N 8 / 15. RY*( 1) H 6 0.55 14.80 0.080 9. CR ( 1) N 8 / 18. RY*( 3) B 7 0.94 14.74 0.105 9. CR ( 1) N 8 / 30. BD*( 1) B 7 - N 8 0.74 14.50 0.093 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99220 -0.33982 27(v),30(g) 2. BD ( 1) H 2 - B 7 1.99220 -0.33982 29(v),30(g) 3. BD ( 1) H 3 - B 7 1.99220 -0.33982 28(v),30(g) 4. BD ( 1) H 4 - N 8 1.99653 -0.68371 30(g) 5. BD ( 1) H 5 - N 8 1.99653 -0.68371 30(g),16(v) 6. BD ( 1) H 6 - N 8 1.99653 -0.68371 30(g) 7. BD ( 1) B 7 - N 8 1.99317 -0.58009 27(g),28(g),29(g),13(v) 14(v),15(v) 8. CR ( 1) B 7 1.99936 -6.58604 30(g),10(v),11(v),12(v) 9. CR ( 1) N 8 1.99957 -14.25561 18(v),30(g),13(v),14(v) 15(v) 10. RY*( 1) H 1 0.00019 0.79507 11. RY*( 1) H 2 0.00019 0.79507 12. RY*( 1) H 3 0.00019 0.79507 13. RY*( 1) H 4 0.00141 0.54593 14. RY*( 1) H 5 0.00141 0.54593 15. RY*( 1) H 6 0.00141 0.54593 16. RY*( 1) B 7 0.00096 0.45284 17. RY*( 2) B 7 0.00096 0.45284 18. RY*( 3) B 7 0.00055 0.47960 19. RY*( 4) B 7 0.00004 0.80067 20. RY*( 1) N 8 0.00053 1.16561 21. RY*( 2) N 8 0.00002 1.01202 22. RY*( 3) N 8 0.00001 0.75679 23. RY*( 4) N 8 0.00001 0.75679 24. BD*( 1) H 1 - B 7 0.00217 0.47455 25. BD*( 1) H 2 - B 7 0.00217 0.47455 26. BD*( 1) H 3 - B 7 0.00217 0.47455 27. BD*( 1) H 4 - N 8 0.00720 0.40169 28. BD*( 1) H 5 - N 8 0.00720 0.40169 29. BD*( 1) H 6 - N 8 0.00720 0.40169 30. BD*( 1) B 7 - N 8 0.00574 0.24821 ------------------------------- Total Lewis 17.95827 ( 99.7682%) Valence non-Lewis 0.03382 ( 0.1879%) Rydberg non-Lewis 0.00790 ( 0.0439%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.1410 -0.0704 -0.0202 15.2060 15.2285 20.3590 Low frequencies --- 254.4887 634.2008 669.4955 Diagonal vibrational polarizability: 2.8679918 2.8680718 6.3483355 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 E Frequencies -- 254.4825 634.2008 669.4953 Red. masses -- 1.0078 5.7649 1.0402 Frc consts -- 0.0385 1.3661 0.2747 IR Inten -- 0.0000 19.7079 2.6000 Atom AN X Y Z X Y Z X Y Z 1 1 0.32 -0.18 0.00 -0.02 -0.04 0.29 -0.15 0.02 -0.24 2 1 -0.32 -0.18 0.00 -0.02 0.04 0.29 -0.15 -0.02 -0.24 3 1 0.00 0.37 0.00 0.04 0.00 0.29 -0.11 0.00 0.48 4 1 0.39 -0.22 0.00 0.01 0.02 -0.32 -0.18 0.01 -0.29 5 1 0.00 0.45 0.00 -0.02 0.00 -0.32 -0.16 0.00 0.58 6 1 -0.39 -0.22 0.00 0.01 -0.02 -0.32 -0.18 -0.01 -0.29 7 5 0.00 0.00 0.00 0.00 0.00 0.52 0.04 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 -0.40 0.04 0.00 0.00 4 5 6 E E E Frequencies -- 669.4954 1090.3526 1090.3540 Red. masses -- 1.0402 1.3189 1.3189 Frc consts -- 0.2747 0.9239 0.9239 IR Inten -- 2.5987 50.8349 50.8362 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 -0.13 -0.42 -0.12 0.05 -0.30 0.05 -0.06 -0.52 2 1 -0.02 -0.13 0.42 -0.12 -0.05 -0.30 -0.05 -0.06 0.52 3 1 0.00 -0.16 0.00 -0.03 0.00 0.60 0.00 -0.16 0.00 4 1 0.01 -0.17 -0.50 0.10 -0.01 0.25 -0.01 0.08 0.43 5 1 0.00 -0.18 0.00 0.08 0.00 -0.50 0.00 0.10 0.00 6 1 -0.01 -0.17 0.50 0.10 0.01 0.25 0.01 0.08 -0.43 7 5 0.00 0.04 0.00 0.13 0.00 0.00 0.00 0.13 0.00 8 7 0.00 0.04 0.00 -0.10 0.00 0.00 0.00 -0.10 0.00 7 8 9 A E E Frequencies -- 1194.5506 1204.5025 1204.5028 Red. masses -- 1.1310 1.0624 1.0624 Frc consts -- 0.9509 0.9082 0.9082 IR Inten -- 117.0611 2.9169 2.9171 Atom AN X Y Z X Y Z X Y Z 1 1 0.09 0.15 0.54 -0.38 0.09 -0.24 0.53 -0.38 -0.14 2 1 0.09 -0.15 0.54 0.38 0.09 0.24 0.53 0.38 -0.14 3 1 -0.17 0.00 0.54 0.00 0.75 0.00 -0.13 0.00 0.28 4 1 -0.01 -0.01 -0.06 0.01 0.00 0.01 -0.01 0.01 0.01 5 1 0.01 0.00 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.02 6 1 -0.01 0.01 -0.06 -0.01 0.00 -0.02 -0.01 -0.01 0.01 7 5 0.00 0.00 -0.11 0.00 -0.07 0.00 -0.07 0.00 0.00 8 7 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 0.00 0.00 10 11 12 A E E Frequencies -- 1356.5289 1727.9798 1727.9800 Red. masses -- 1.1628 1.0653 1.0653 Frc consts -- 1.2607 1.8741 1.8741 IR Inten -- 173.5754 41.1656 41.1658 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.01 0.03 -0.01 0.00 0.00 0.01 -0.01 0.00 2 1 0.01 -0.01 0.03 0.01 0.00 0.00 0.01 0.01 0.00 3 1 -0.02 0.00 0.03 0.00 0.01 0.00 0.00 0.00 0.00 4 1 0.09 0.16 0.54 -0.39 0.10 -0.22 0.54 -0.39 -0.13 5 1 -0.18 0.00 0.54 0.00 0.76 0.00 -0.13 0.00 0.26 6 1 0.09 -0.16 0.54 0.38 0.09 0.22 0.54 0.39 -0.13 7 5 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.11 0.00 -0.07 0.00 -0.07 0.00 0.00 13 14 15 A E E Frequencies -- 2465.7989 2529.4515 2529.4525 Red. masses -- 1.0227 1.1166 1.1166 Frc consts -- 3.6635 4.2091 4.2091 IR Inten -- 63.3198 257.0380 257.0054 Atom AN X Y Z X Y Z X Y Z 1 1 -0.28 -0.48 0.15 0.35 0.58 -0.19 0.18 0.35 -0.11 2 1 -0.28 0.48 0.15 -0.35 0.58 0.19 0.18 -0.35 -0.11 3 1 0.56 0.00 0.15 0.00 -0.02 0.00 0.78 0.00 0.22 4 1 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 0.00 0.00 5 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 6 1 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 7 5 0.00 0.00 -0.04 0.00 -0.10 0.00 -0.10 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A E E Frequencies -- 3448.4903 3584.6188 3584.6192 Red. masses -- 1.0224 1.0916 1.0916 Frc consts -- 7.1633 8.2641 8.2641 IR Inten -- 1.4806 26.2990 26.2988 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 3 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 4 1 -0.28 -0.48 0.16 0.17 0.34 -0.13 -0.34 -0.57 0.23 5 1 0.56 0.00 0.16 0.77 0.00 0.26 0.00 0.02 0.00 6 1 -0.28 0.48 0.16 0.17 -0.34 -0.13 0.34 -0.57 -0.23 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.00 0.00 -0.03 -0.08 0.00 0.00 0.00 0.08 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 5 and mass 11.00931 Atom 8 has atomic number 7 and mass 14.00307 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.80418 104.40593 104.40593 X 0.00000 0.96514 -0.26173 Y 0.00000 0.26173 0.96514 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.49190 0.82959 0.82959 Rotational constants (GHZ): 72.75956 17.28581 17.28581 Zero-point vibrational energy 185222.9 (Joules/Mol) 44.26934 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 366.14 912.47 963.25 963.25 1568.77 (Kelvin) 1568.77 1718.69 1733.01 1733.01 1951.74 2486.17 2486.17 3547.73 3639.31 3639.31 4961.60 5157.46 5157.46 Zero-point correction= 0.070548 (Hartree/Particle) Thermal correction to Energy= 0.074368 Thermal correction to Enthalpy= 0.075312 Thermal correction to Gibbs Free Energy= 0.048065 Sum of electronic and zero-point Energies= -83.123680 Sum of electronic and thermal Energies= -83.119859 Sum of electronic and thermal Enthalpies= -83.118915 Sum of electronic and thermal Free Energies= -83.146162 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.667 11.837 57.347 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.047 Vibrational 44.889 5.876 3.067 Vibration 1 0.665 1.755 1.699 Q Log10(Q) Ln(Q) Total Bot 0.778994D-22 -22.108466 -50.906624 Total V=0 0.219356D+11 10.341150 23.811377 Vib (Bot) 0.583550D-32 -32.233922 -74.221348 Vib (Bot) 1 0.765295D+00 -0.116171 -0.267494 Vib (V=0) 0.164321D+01 0.215694 0.496653 Vib (V=0) 1 0.141415D+01 0.150497 0.346531 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.196206D+04 3.292713 7.581751 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000000583 -0.000000901 0.000023559 2 1 -0.000001072 -0.000000055 0.000023559 3 1 0.000000489 0.000000956 0.000023559 4 1 -0.000006008 0.000003981 0.000012055 5 1 -0.000000443 -0.000007193 0.000012055 6 1 0.000006451 0.000003212 0.000012055 7 5 0.000000000 0.000000000 -0.000172561 8 7 0.000000000 0.000000000 0.000065719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172561 RMS 0.000038921 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. Eigenvalues --- 0.00247 0.01899 0.01899 0.04538 0.05853 Eigenvalues --- 0.05853 0.08992 0.08992 0.12823 0.15324 Eigenvalues --- 0.15324 0.19797 0.30326 0.50702 0.50702 Eigenvalues --- 0.57151 0.95376 0.95376 Angle between quadratic step and forces= 30.17 degrees. ClnCor: largest displacement from symmetrization is 4.49D-08 for atom 5. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.52D-16 for atom 3. TrRot= 0.000000 0.000000 -0.000063 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 1.91609 0.00000 0.00000 0.00016 0.00016 1.91624 Y1 -1.10613 0.00000 0.00000 -0.00008 -0.00008 -1.10621 Z1 -2.36457 0.00002 0.00000 0.00002 -0.00004 -2.36461 X2 -1.91598 0.00000 0.00000 -0.00015 -0.00015 -1.91613 Y2 -1.10632 0.00000 0.00000 -0.00009 -0.00009 -1.10641 Z2 -2.36457 0.00002 0.00000 0.00002 -0.00004 -2.36461 X3 -0.00011 0.00000 0.00000 -0.00001 -0.00001 -0.00012 Y3 2.21245 0.00000 0.00000 0.00017 0.00017 2.21262 Z3 -2.36457 0.00002 0.00000 0.00002 -0.00004 -2.36461 X4 -1.57510 -0.00001 0.00000 -0.00001 -0.00001 -1.57511 Y4 0.90995 0.00000 0.00000 0.00002 0.00002 0.90997 Z4 2.04207 0.00001 0.00000 0.00032 0.00025 2.04233 X5 -0.00049 0.00000 0.00000 -0.00001 -0.00001 -0.00050 Y5 -1.81905 -0.00001 0.00000 -0.00002 -0.00002 -1.81907 Z5 2.04207 0.00001 0.00000 0.00032 0.00025 2.04233 X6 1.57559 0.00001 0.00000 0.00002 0.00002 1.57561 Y6 0.90910 0.00000 0.00000 0.00000 0.00000 0.90910 Z6 2.04207 0.00001 0.00000 0.00032 0.00025 2.04233 X7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z7 -1.77712 -0.00017 0.00000 -0.00085 -0.00091 -1.77803 X8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z8 1.40758 0.00007 0.00000 0.00033 0.00027 1.40785 Item Value Threshold Converged? Maximum Force 0.000173 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.000913 0.001800 YES RMS Displacement 0.000223 0.001200 YES Predicted change in Energy=-9.134893D-08 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-14|Freq|RB3LYP|6-31G|B1H6N1|SB807|07-Dec-2009|0||# freq b3lyp/6-31g geom=connectivity pop=(full,nbo)||Title Card Required ||0,1|H,1.01395005,-0.58533879,-1.25127817|H,-1.0138932873,-0.58543710 78,-1.25127817|H,-0.0000567644,1.1707758961,-1.25127817|H,-0.83350636, 0.48152555,1.08061814|H,-0.0002601802,-0.9626004573,1.08061814|H,0.833 7665385,0.4810749057,1.08061814|B,-0.0000000006,-0.0000000006,-0.94040 89|N,-0.0000000006,-0.0000000006,0.74486066||Version=IA32W-G09RevA.02| State=1-A|HF=-83.1942275|RMSD=9.559e-009|RMSF=3.892e-005|ZeroPoint=0.0 705477|Thermal=0.0743683|Dipole=0.,0.,2.2350066|DipoleDeriv=-0.3452622 ,0.1405858,0.0761468,0.1406031,-0.1828443,-0.0439412,-0.0181875,0.0105 027,-0.1868288,-0.3452198,-0.1406155,-0.0761307,-0.1406223,-0.1828867, -0.0439692,0.0181872,0.0105031,-0.1868288,-0.1016879,0.0000219,-0.0000 162,0.0000271,-0.4264024,0.0879369,0.0000003,-0.0209972,-0.1868353,0.1 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00000058,0.00000090,-0.00002356,0.00000107,0.00000005,-0.00002356,-0.0 0000049,-0.00000096,-0.00002356,0.00000601,-0.00000398,-0.00001205,0.0 0000044,0.00000719,-0.00001205,-0.00000645,-0.00000321,-0.00001205,0., 0.,0.00017256,0.,0.,-0.00006572|||@ KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 0 minutes 44.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 12:42:38 2009.