Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1844. 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 12-May-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\xx516\Desktop\3rd yr lab\xx_nh3bh3_log.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # freq rb3lyp/6-31g scrf=check guess=tcheck pop=(nbo,full) geom=connec tivity ---------------------------------------------------------------------- 1/10=4,30=1,38=1,40=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=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24176 -1.17092 -0.01264 H -1.24175 0.57451 1.02036 H -1.24175 0.59641 -1.00772 H 1.09679 0.95071 0.01026 H 1.0968 -0.48424 0.8182 H 1.0968 -0.46646 -0.82846 B -0.9368 0. 0. N 0.73127 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 -1.241757 -1.170915 -0.012641 2 1 0 -1.241748 0.574512 1.020363 3 1 0 -1.241750 0.596407 -1.007720 4 1 0 1.096789 0.950708 0.010260 5 1 0 1.096802 -0.484235 0.818201 6 1 0 1.096800 -0.466462 -0.828463 7 5 0 -0.936799 -0.000001 0.000000 8 7 0 0.731265 -0.000001 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028204 0.000000 3 H 2.028203 2.028201 0.000000 4 H 3.157627 2.574993 2.574991 0.000000 5 H 2.575012 2.575001 3.157626 1.646764 0.000000 6 H 2.575008 3.157624 2.575003 1.646763 1.646760 7 B 1.210041 1.210041 1.210040 2.244868 2.244876 8 N 2.294344 2.294338 2.294339 1.018607 1.018603 6 7 8 6 H 0.000000 7 B 2.244875 0.000000 8 N 1.018603 1.668064 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 -0.009427 1.146841 1.264053 2 1 0 -1.008662 -0.617816 1.230466 3 1 0 1.019467 -0.600681 1.230046 4 1 0 0.007625 -0.929458 -1.114876 5 1 0 -0.827771 0.489409 -1.087284 6 1 0 0.818930 0.503326 -1.087624 7 5 0 0.000347 -0.018017 0.936625 8 7 0 -0.000271 0.014066 -0.731130 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686196 17.4993006 17.4992919 Standard basis: 6-31G (6D, 7F) There are 30 symmetry adapted cartesian basis functions of A symmetry. There are 30 symmetry adapted basis functions of A symmetry. 30 basis functions, 68 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4349866247 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= 30 RedAO= T EigKep= 1.05D-02 NBF= 30 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 30 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\xx516\Desktop\3rd yr lab\xx_nh3bh3_log.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.000001 -0.706976 -0.013604 0.707107 Ang=-180.00 deg. Keep R1 ints in memory in canonical form, NReq=990225. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -83.1938288603 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0060 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 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. 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=969141. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 7.00D-16 3.70D-09 XBig12= 1.36D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 7.00D-16 3.70D-09 XBig12= 7.75D-02 1.06D-01. 24 vectors produced by pass 2 Test12= 7.00D-16 3.70D-09 XBig12= 5.52D-05 3.20D-03. 24 vectors produced by pass 3 Test12= 7.00D-16 3.70D-09 XBig12= 3.22D-08 5.84D-05. 17 vectors produced by pass 4 Test12= 7.00D-16 3.70D-09 XBig12= 8.14D-12 8.76D-07. 3 vectors produced by pass 5 Test12= 7.00D-16 3.70D-09 XBig12= 3.00D-15 2.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 116 with 27 vectors. Isotropic polarizability for W= 0.000000 22.70 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.40774 -6.66856 -0.95562 -0.55380 -0.55380 Alpha occ. eigenvalues -- -0.50558 -0.34534 -0.26594 -0.26594 Alpha virt. eigenvalues -- 0.02497 0.10220 0.10220 0.18676 0.22425 Alpha virt. eigenvalues -- 0.22426 0.25250 0.46481 0.46481 0.50384 Alpha virt. eigenvalues -- 0.69442 0.71497 0.71497 0.83122 0.85751 Alpha virt. eigenvalues -- 0.85751 0.91470 1.03916 1.07457 1.07457 Alpha virt. eigenvalues -- 1.50015 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.40774 -6.66856 -0.95562 -0.55380 -0.55380 1 1 H 1S -0.00018 -0.00142 0.00600 -0.00272 0.01927 2 2S -0.00126 0.00694 0.00589 -0.00283 0.02003 3 2 H 1S -0.00018 -0.00142 0.00600 -0.01533 -0.01200 4 2S -0.00126 0.00694 0.00589 -0.01594 -0.01247 5 3 H 1S -0.00018 -0.00142 0.00600 0.01805 -0.00728 6 2S -0.00126 0.00694 0.00589 0.01877 -0.00757 7 4 H 1S 0.00000 0.00024 0.13294 0.03964 -0.28072 8 2S 0.00316 0.00191 0.00004 0.01997 -0.14143 9 5 H 1S 0.00000 0.00024 0.13294 -0.26293 0.10603 10 2S 0.00316 0.00191 0.00004 -0.13247 0.05342 11 6 H 1S 0.00000 0.00024 0.13294 0.22329 0.17469 12 2S 0.00316 0.00191 0.00004 0.11250 0.08801 13 7 B 1S -0.00009 0.99501 -0.02650 0.00000 0.00000 14 2S -0.00066 0.03971 0.04052 0.00000 0.00000 15 2PX 0.00000 0.00000 -0.00001 0.04643 0.00616 16 2PY 0.00002 0.00003 0.00072 -0.00616 0.04643 17 2PZ -0.00079 -0.00138 -0.03745 -0.00014 0.00089 18 3S 0.00691 -0.03291 -0.01252 0.00000 -0.00001 19 3PX 0.00000 0.00000 0.00000 -0.00618 -0.00082 20 3PY 0.00004 -0.00002 -0.00019 0.00082 -0.00618 21 3PZ -0.00193 0.00115 0.01002 0.00002 -0.00012 22 8 N 1S 0.99523 0.00006 -0.20428 0.00000 0.00000 23 2S 0.03215 0.00042 0.42806 0.00000 0.00000 24 2PX 0.00000 0.00000 -0.00003 0.49505 0.06564 25 2PY 0.00002 0.00001 0.00156 -0.06563 0.49496 26 2PZ -0.00092 -0.00069 -0.08127 -0.00144 0.00949 27 3S -0.02172 0.00012 0.46150 0.00000 0.00000 28 3PX 0.00000 0.00000 -0.00001 0.25956 0.03442 29 3PY 0.00001 -0.00004 0.00067 -0.03441 0.25951 30 3PZ -0.00051 0.00221 -0.03497 -0.00076 0.00498 6 7 8 9 10 O O O O V Eigenvalues -- -0.50558 -0.34534 -0.26594 -0.26594 0.02497 1 1 H 1S 0.09914 -0.14038 0.27701 -0.02048 0.01717 2 2S 0.07076 -0.13458 0.31796 -0.02350 -0.11131 3 2 H 1S 0.09914 -0.14038 -0.15624 -0.22966 0.01718 4 2S 0.07076 -0.13458 -0.17933 -0.26361 -0.11130 5 3 H 1S 0.09914 -0.14038 -0.12077 0.25014 0.01718 6 2S 0.07076 -0.13458 -0.13862 0.28711 -0.11130 7 4 H 1S -0.06239 -0.03868 0.07155 -0.00529 -0.07332 8 2S -0.02370 -0.04795 0.07198 -0.00532 -0.83935 9 5 H 1S -0.06239 -0.03868 -0.03119 0.06461 -0.07332 10 2S -0.02370 -0.04795 -0.03139 0.06500 -0.83936 11 6 H 1S -0.06239 -0.03868 -0.04035 -0.05932 -0.07332 12 2S -0.02370 -0.04795 -0.04060 -0.05968 -0.83935 13 7 B 1S -0.16136 0.09866 0.00000 0.00000 -0.01527 14 2S 0.25191 -0.16662 0.00000 0.00000 0.01078 15 2PX -0.00003 -0.00009 0.02478 0.37875 0.00004 16 2PY 0.00133 0.00439 0.37868 -0.02478 -0.00207 17 2PZ -0.06925 -0.22811 0.00728 -0.00062 0.10775 18 3S 0.14560 -0.21256 -0.00001 0.00000 0.27139 19 3PX 0.00000 -0.00001 0.01006 0.15369 0.00007 20 3PY 0.00005 0.00035 0.15367 -0.01005 -0.00352 21 3PZ -0.00267 -0.01802 0.00295 -0.00025 0.18314 22 8 N 1S -0.01512 -0.05204 0.00000 0.00000 -0.12066 23 2S 0.02913 0.11401 0.00000 0.00000 0.20537 24 2PX 0.00014 0.00014 -0.00464 -0.07098 -0.00006 25 2PY -0.00755 -0.00724 -0.07096 0.00464 0.00331 26 2PZ 0.39296 0.37666 -0.00136 0.00012 -0.17209 27 3S 0.05267 0.25674 0.00001 0.00000 1.65030 28 3PX 0.00010 0.00011 -0.00118 -0.01805 -0.00012 29 3PY -0.00521 -0.00595 -0.01805 0.00118 0.00633 30 3PZ 0.27102 0.30945 -0.00035 0.00003 -0.32923 11 12 13 14 15 V V V V V Eigenvalues -- 0.10220 0.10220 0.18676 0.22425 0.22426 1 1 H 1S -0.00744 0.00107 -0.04605 0.10296 0.02112 2 2S 0.02147 -0.00310 -0.32360 1.89626 0.38897 3 2 H 1S 0.00279 -0.00698 -0.04605 -0.06977 0.07861 4 2S -0.00805 0.02013 -0.32358 -1.28516 1.44776 5 3 H 1S 0.00465 0.00591 -0.04605 -0.03319 -0.09973 6 2S -0.01341 -0.01703 -0.32355 -0.61140 -1.83681 7 4 H 1S 0.14455 -0.02086 0.04489 -0.05886 -0.01207 8 2S 1.56751 -0.22619 0.43116 -0.11521 -0.02363 9 5 H 1S -0.09034 -0.11475 0.04488 0.01897 0.05701 10 2S -0.97965 -1.24441 0.43117 0.03714 0.11158 11 6 H 1S -0.05421 0.13561 0.04488 0.03988 -0.04493 12 2S -0.58787 1.47061 0.43118 0.07807 -0.08795 13 7 B 1S 0.00000 0.00000 0.03418 -0.00001 0.00000 14 2S 0.00000 0.00000 -0.01993 0.00001 0.00000 15 2PX -0.00488 -0.03192 0.00013 -0.06046 0.30791 16 2PY 0.03191 -0.00488 -0.00706 -0.30785 -0.06044 17 2PZ 0.00062 -0.00008 0.36734 -0.00590 -0.00127 18 3S -0.00001 0.00000 -0.19584 0.00023 0.00006 19 3PX 0.02044 0.13367 0.00050 -0.37104 1.88970 20 3PY -0.13365 0.02044 -0.02702 -1.88936 -0.37095 21 3PZ -0.00257 0.00034 1.40473 -0.03621 -0.00782 22 8 N 1S 0.00000 0.00000 -0.02511 0.00000 0.00000 23 2S 0.00000 0.00000 0.04740 0.00000 0.00000 24 2PX -0.06348 -0.41511 0.00012 0.00147 -0.00750 25 2PY 0.41503 -0.06348 -0.00632 0.00749 0.00147 26 2PZ 0.00800 -0.00107 0.32818 0.00014 0.00003 27 3S 0.00002 0.00000 0.20923 -0.00004 -0.00001 28 3PX -0.15318 -1.00162 0.00031 0.03443 -0.17536 29 3PY 1.00143 -0.15316 -0.01596 0.17533 0.03443 30 3PZ 0.01932 -0.00258 0.82941 0.00333 0.00073 16 17 18 19 20 V V V V V Eigenvalues -- 0.25250 0.46481 0.46481 0.50384 0.69442 1 1 H 1S 0.00483 -0.21575 0.13266 -0.09342 -0.26780 2 2S -1.39301 -0.14189 0.08724 -0.02496 -0.54441 3 2 H 1S 0.00484 0.22276 0.12052 -0.09341 -0.26778 4 2S -1.39283 0.14648 0.07925 -0.02494 -0.54451 5 3 H 1S 0.00484 -0.00701 -0.25318 -0.09341 -0.26778 6 2S -1.39283 -0.00461 -0.16649 -0.02494 -0.54452 7 4 H 1S -0.00577 0.12121 -0.07453 -0.11088 0.14856 8 2S -0.05869 0.15087 -0.09276 0.12274 0.07516 9 5 H 1S -0.00578 0.00394 0.14223 -0.11088 0.14844 10 2S -0.05871 0.00490 0.17704 0.12272 0.07514 11 6 H 1S -0.00578 -0.12514 -0.06771 -0.11089 0.14845 12 2S -0.05870 -0.15577 -0.08427 0.12272 0.07515 13 7 B 1S -0.20556 0.00000 0.00000 -0.01733 -0.09041 14 2S 0.35546 -0.00001 0.00000 0.15497 -1.28867 15 2PX -0.00001 -0.53553 -0.88768 -0.00044 0.00005 16 2PY 0.00034 -0.88752 0.53542 0.02294 -0.00261 17 2PZ -0.01627 -0.01683 0.01060 -1.19482 0.13663 18 3S 3.20883 0.00002 -0.00001 -0.06170 2.51822 19 3PX -0.00003 0.75668 1.25426 0.00048 0.00007 20 3PY 0.00155 1.25404 -0.75654 -0.02502 -0.00335 21 3PZ -0.07461 0.02381 -0.01499 1.30450 0.16841 22 8 N 1S 0.04231 0.00000 0.00000 0.01804 0.02772 23 2S -0.08340 0.00000 0.00000 -0.19468 -0.02504 24 2PX -0.00003 0.02934 0.04863 -0.00004 -0.00026 25 2PY 0.00180 0.04862 -0.02933 0.00200 0.01371 26 2PZ -0.09329 0.00093 -0.00059 -0.10384 -0.71621 27 3S -0.56293 -0.00001 0.00001 0.48434 -0.58921 28 3PX -0.00021 -0.01039 -0.01722 -0.00005 0.00032 29 3PY 0.01075 -0.01722 0.01039 0.00278 -0.01741 30 3PZ -0.55915 -0.00032 0.00020 -0.14472 0.91397 21 22 23 24 25 V V V V V Eigenvalues -- 0.71497 0.71497 0.83122 0.85751 0.85751 1 1 H 1S -0.16418 0.05949 -0.22347 -0.04760 0.00149 2 2S 0.64880 -0.23511 -0.46641 -0.15382 0.00482 3 2 H 1S 0.13367 0.11244 -0.22346 0.02252 -0.04198 4 2S -0.52792 -0.44430 -0.46641 0.07279 -0.13565 5 3 H 1S 0.03060 -0.17197 -0.22346 0.02511 0.04048 6 2S -0.12073 0.67936 -0.46641 0.08114 0.13082 7 4 H 1S 0.71190 -0.25798 -0.64363 -0.80512 0.02522 8 2S 0.10684 -0.03872 0.01030 1.53767 -0.04818 9 5 H 1S -0.13255 0.74554 -0.64357 0.42445 0.68466 10 2S -0.01991 0.11192 0.01018 -0.81055 -1.30757 11 6 H 1S -0.57940 -0.48754 -0.64357 0.38076 -0.70989 12 2S -0.08698 -0.07318 0.01017 -0.72710 1.35574 13 7 B 1S 0.00001 0.00000 -0.05316 0.00000 0.00000 14 2S 0.00012 -0.00005 -0.93913 0.00007 -0.00001 15 2PX 0.06550 0.18562 0.00006 0.00491 0.12344 16 2PY 0.18559 -0.06548 -0.00301 -0.12342 0.00491 17 2PZ 0.00353 -0.00132 0.15638 -0.00238 0.00005 18 3S -0.00022 0.00010 2.89273 -0.00021 0.00002 19 3PX -0.36075 -1.02240 -0.00022 -0.01215 -0.30530 20 3PY -1.02221 0.36069 0.01102 0.30526 -0.01215 21 3PZ -0.01955 0.00732 -0.57262 0.00592 -0.00012 22 8 N 1S 0.00000 0.00000 -0.06973 0.00000 0.00000 23 2S -0.00001 0.00000 0.41886 -0.00002 0.00000 24 2PX -0.18952 -0.53711 0.00007 0.03488 0.87669 25 2PY -0.53702 0.18948 -0.00390 -0.87652 0.03488 26 2PZ -0.01019 0.00381 0.20010 -0.01688 0.00035 27 3S 0.00009 -0.00004 -0.50346 0.00003 0.00000 28 3PX 0.55734 1.57953 -0.00043 -0.04226 -1.06219 29 3PY 1.57924 -0.55723 0.02278 1.06198 -0.04226 30 3PZ 0.03007 -0.01125 -1.18125 0.02051 -0.00043 26 27 28 29 30 V V V V V Eigenvalues -- 0.91470 1.03916 1.07457 1.07457 1.50015 1 1 H 1S -0.10694 0.66597 0.79950 0.75127 0.20333 2 2S -0.75893 -1.54486 -1.17340 -1.10262 0.40483 3 2 H 1S -0.10694 0.66598 -1.05036 0.31674 0.20334 4 2S -0.75894 -1.54487 1.54158 -0.46486 0.40482 5 3 H 1S -0.10694 0.66597 0.25089 -1.06802 0.20334 6 2S -0.75894 -1.54485 -0.36822 1.56750 0.40482 7 4 H 1S 0.30108 -0.02503 0.11877 0.11161 -0.50571 8 2S -1.01055 0.13764 0.18052 0.16963 -0.22007 9 5 H 1S 0.30110 -0.02502 0.03727 -0.15867 -0.50570 10 2S -1.01056 0.13764 0.05664 -0.24116 -0.22006 11 6 H 1S 0.30110 -0.02502 -0.15605 0.04706 -0.50570 12 2S -1.01057 0.13764 -0.23717 0.07152 -0.22006 13 7 B 1S -0.06955 0.02979 0.00000 0.00000 0.09495 14 2S -1.43207 -1.62156 -0.00001 0.00001 0.34664 15 2PX -0.00001 -0.00011 -0.47158 0.51041 0.00015 16 2PY 0.00037 0.00590 -0.51032 -0.47149 -0.00774 17 2PZ -0.01897 -0.30637 -0.00965 -0.00926 0.40252 18 3S 4.16295 4.10349 0.00003 -0.00002 -2.80279 19 3PX -0.00026 0.00011 0.66556 -0.72036 0.00027 20 3PY 0.01339 -0.00613 0.72023 0.66543 -0.01404 21 3PZ -0.69680 0.31870 0.01362 0.01307 0.72963 22 8 N 1S 0.05571 -0.00666 0.00000 0.00000 -0.04129 23 2S -0.82767 0.37158 -0.00001 -0.00001 -1.85293 24 2PX 0.00025 -0.00002 -0.09420 0.10196 -0.00012 25 2PY -0.01291 0.00135 -0.10194 -0.09418 0.00623 26 2PZ 0.67119 -0.07000 -0.00193 -0.00185 -0.32352 27 3S 1.02882 -1.06809 0.00001 0.00003 4.15334 28 3PX -0.00063 -0.00003 0.32346 -0.35010 0.00033 29 3PY 0.03295 0.00123 0.35004 0.32340 -0.01683 30 3PZ -1.71332 -0.06449 0.00661 0.00634 0.87363 Density Matrix: 1 2 3 4 5 1 1 H 1S 0.21422 2 2S 0.22977 0.25052 3 2 H 1S -0.01838 -0.03708 0.21422 4 2S -0.03708 -0.05565 0.22977 0.25052 5 3 H 1S -0.01838 -0.03708 -0.01838 -0.03709 0.21422 6 2S -0.03708 -0.05565 -0.03709 -0.05565 0.22977 7 4 H 1S 0.02890 0.03743 -0.01433 -0.01399 -0.01433 8 2S 0.04329 0.04982 -0.00851 -0.01055 -0.00851 9 5 H 1S -0.01433 -0.01399 -0.01433 -0.01399 0.02890 10 2S -0.00851 -0.01055 -0.00851 -0.01055 0.04330 11 6 H 1S -0.01433 -0.01399 0.02890 0.03743 -0.01433 12 2S -0.00851 -0.01055 0.04330 0.04982 -0.00851 13 7 B 1S -0.06284 -0.03588 -0.06284 -0.03588 -0.06284 14 2S 0.09711 0.08153 0.09711 0.08153 0.09711 15 2PX -0.00178 -0.00204 -0.18327 -0.21019 0.18510 16 2PY 0.21168 0.24288 -0.10883 -0.12470 -0.10572 17 2PZ 0.05396 0.05583 0.04786 0.04884 0.04779 18 3S 0.08849 0.07719 0.08849 0.07720 0.08849 19 3PX -0.00072 -0.00082 -0.07353 -0.08442 0.07425 20 3PY 0.08521 0.09785 -0.04337 -0.04977 -0.04212 21 3PZ 0.00629 0.00649 0.00384 0.00369 0.00381 22 8 N 1S 0.00880 0.00696 0.00880 0.00696 0.00880 23 2S -0.02111 -0.02160 -0.02111 -0.02160 -0.02111 24 2PX 0.00016 0.00020 0.01729 0.02165 -0.01748 25 2PY -0.01951 -0.02424 0.01073 0.01365 0.01044 26 2PZ -0.02919 -0.04722 -0.02862 -0.04650 -0.02861 27 3S -0.05609 -0.05615 -0.05610 -0.05616 -0.05610 28 3PX -0.00001 -0.00001 -0.00014 0.00079 0.00011 29 3PY 0.00079 -0.00007 0.00057 0.00135 0.00057 30 3PZ -0.03357 -0.04534 -0.03357 -0.04531 -0.03357 6 7 8 9 10 6 2S 0.25052 7 4 H 1S -0.01399 0.21716 8 2S -0.01055 0.09802 0.05697 9 5 H 1S 0.03743 -0.03940 -0.03899 0.21716 10 2S 0.04982 -0.03899 -0.01986 0.09802 0.05697 11 6 H 1S -0.01399 -0.03940 -0.03899 -0.03940 -0.03899 12 2S -0.01055 -0.03899 -0.01986 -0.03899 -0.01986 13 7 B 1S -0.03588 0.00593 0.00198 0.00593 0.00198 14 2S 0.08153 -0.00775 0.00419 -0.00775 0.00419 15 2PX 0.21228 -0.00023 -0.00034 0.02429 0.03605 16 2PY -0.12113 0.02758 0.04092 -0.01406 -0.02088 17 2PZ 0.04875 0.01687 0.02594 0.01606 0.02474 18 3S 0.07720 -0.00507 0.01340 -0.00507 0.01340 19 3PX 0.08525 -0.00021 -0.00020 0.02231 0.02090 20 3PY -0.04834 0.02555 0.02398 -0.01271 -0.01187 21 3PZ 0.00365 0.00488 0.00231 0.00414 0.00161 22 8 N 1S 0.00696 -0.04840 0.01199 -0.04840 0.01199 23 2S -0.02160 0.10136 -0.01207 0.10136 -0.01207 24 2PX -0.02190 0.00244 0.00127 -0.25532 -0.13310 25 2PY 0.01329 -0.29138 -0.15184 0.14642 0.07638 26 2PZ -0.04649 -0.10542 -0.05770 -0.09691 -0.05327 27 3S -0.05616 0.09627 -0.02721 0.09627 -0.02722 28 3PX -0.00083 0.00125 0.00064 -0.13147 -0.06738 29 3PY 0.00133 -0.14973 -0.07657 0.07569 0.03895 30 3PZ -0.04531 -0.06996 -0.04401 -0.06557 -0.04176 11 12 13 14 15 11 6 H 1S 0.21716 12 2S 0.09802 0.05697 13 7 B 1S 0.00593 0.00198 2.05303 14 2S -0.00775 0.00419 -0.03729 0.18888 15 2PX -0.02404 -0.03568 -0.00001 0.00001 0.29252 16 2PY -0.01447 -0.02149 0.00045 -0.00073 0.00000 17 2PZ 0.01607 0.02476 -0.02343 0.03798 -0.00007 18 3S -0.00507 0.01340 -0.15376 0.14055 0.00003 19 3PX -0.02209 -0.02070 0.00000 0.00000 0.11634 20 3PY -0.01309 -0.01222 0.00002 -0.00011 0.00000 21 3PZ 0.00415 0.00162 -0.00093 0.00556 -0.00004 22 8 N 1S -0.04840 0.01199 0.00537 -0.00814 0.00001 23 2S 0.10136 -0.01207 -0.00875 0.01137 -0.00003 24 2PX 0.25277 0.13177 -0.00002 0.00002 -0.00721 25 2PY 0.15071 0.07862 0.00095 -0.00127 0.00000 26 2PZ -0.09701 -0.05332 -0.04956 0.06583 -0.00008 27 3S 0.09627 -0.02722 0.00946 -0.02158 -0.00006 28 3PX 0.13015 0.06669 -0.00001 0.00001 0.01080 29 3PY 0.07791 0.04008 0.00039 -0.00059 0.00000 30 3PZ -0.06563 -0.04179 -0.02015 0.03077 -0.00007 16 17 18 19 20 16 2PY 0.29246 17 2PZ 0.00339 0.11658 18 3S -0.00150 0.07783 0.13534 19 3PX 0.00000 -0.00004 0.00000 0.04752 20 3PY 0.11630 0.00209 -0.00013 0.00000 0.04751 21 3PZ 0.00209 0.00788 0.00653 -0.00002 0.00090 22 8 N 1S -0.00076 0.03957 0.03659 0.00000 0.00012 23 2S 0.00170 -0.08816 -0.05029 0.00000 -0.00008 24 2PX 0.00000 -0.00008 -0.00002 -0.02814 0.00000 25 2PY -0.00729 0.00410 0.00084 0.00000 -0.02814 26 2PZ 0.00410 -0.22018 -0.04362 0.00000 -0.00021 27 3S 0.00306 -0.15896 -0.10567 0.00000 0.00000 28 3PX 0.00000 -0.00007 -0.00002 -0.00884 0.00000 29 3PY 0.01073 0.00359 0.00100 0.00000 -0.00884 30 3PZ 0.00359 -0.17610 -0.05191 0.00000 0.00008 21 22 23 24 25 21 3PZ 0.00089 22 8 N 1S -0.00598 2.07030 23 2S 0.00419 -0.12364 0.39624 24 2PX 0.00000 -0.00001 0.00001 0.50889 25 2PY -0.00021 0.00038 -0.00075 0.00000 0.50893 26 2PZ -0.01731 -0.01972 0.03914 0.00004 -0.00187 27 3S -0.00021 -0.26011 0.45532 0.00006 -0.00307 28 3PX 0.00000 -0.00001 0.00002 0.26408 0.00000 29 3PY 0.00009 0.00052 -0.00108 0.00000 0.26415 30 3PZ -0.01330 -0.02712 0.05638 0.00007 -0.00361 26 27 28 29 30 26 2PZ 0.60599 27 3S 0.15983 0.56429 28 3PX 0.00007 0.00006 0.13776 29 3PY -0.00361 -0.00298 0.00000 0.13784 30 3PZ 0.45190 0.15519 0.00007 -0.00390 0.34094 Full Mulliken population analysis: 1 2 3 4 5 1 1 H 1S 0.21422 2 2S 0.15126 0.25052 3 2 H 1S -0.00011 -0.00356 0.21422 4 2S -0.00356 -0.01702 0.15126 0.25052 5 3 H 1S -0.00011 -0.00356 -0.00011 -0.00356 0.21422 6 2S -0.00356 -0.01702 -0.00356 -0.01702 0.15126 7 4 H 1S 0.00000 0.00023 0.00000 -0.00041 0.00000 8 2S 0.00027 0.00282 -0.00025 -0.00156 -0.00025 9 5 H 1S 0.00000 -0.00041 0.00000 -0.00041 0.00000 10 2S -0.00025 -0.00156 -0.00025 -0.00156 0.00027 11 6 H 1S 0.00000 -0.00041 0.00000 0.00023 0.00000 12 2S -0.00025 -0.00156 0.00027 0.00282 -0.00025 13 7 B 1S -0.00172 -0.00377 -0.00172 -0.00377 -0.00172 14 2S 0.02634 0.04216 0.02634 0.04216 0.02634 15 2PX 0.00001 0.00001 0.06000 0.06337 0.06120 16 2PY 0.08000 0.08454 0.02118 0.02235 0.01999 17 2PZ 0.00573 0.00546 0.00456 0.00429 0.00455 18 3S 0.02946 0.05269 0.02946 0.05269 0.02946 19 3PX 0.00000 0.00000 0.02815 0.04380 0.02871 20 3PY 0.03767 0.05861 0.00987 0.01535 0.00931 21 3PZ 0.00078 0.00109 0.00043 0.00056 0.00042 22 8 N 1S 0.00000 0.00005 0.00000 0.00005 0.00000 23 2S -0.00003 -0.00125 -0.00003 -0.00125 -0.00003 24 2PX 0.00000 0.00000 -0.00002 -0.00054 -0.00002 25 2PY -0.00003 -0.00068 -0.00001 -0.00021 -0.00001 26 2PZ -0.00007 -0.00234 -0.00007 -0.00227 -0.00007 27 3S -0.00196 -0.00990 -0.00196 -0.00990 -0.00196 28 3PX 0.00000 0.00000 0.00001 -0.00011 0.00001 29 3PY 0.00004 -0.00001 -0.00002 -0.00011 -0.00002 30 3PZ -0.00310 -0.01199 -0.00305 -0.01178 -0.00305 6 7 8 9 10 6 2S 0.25052 7 4 H 1S -0.00041 0.21716 8 2S -0.00156 0.06453 0.05697 9 5 H 1S 0.00023 -0.00124 -0.00720 0.21716 10 2S 0.00282 -0.00720 -0.00910 0.06453 0.05697 11 6 H 1S -0.00041 -0.00124 -0.00720 -0.00124 -0.00720 12 2S -0.00156 -0.00720 -0.00910 -0.00720 -0.00910 13 7 B 1S -0.00377 0.00000 0.00003 0.00000 0.00003 14 2S 0.04216 -0.00011 0.00054 -0.00011 0.00054 15 2PX 0.06464 0.00000 0.00000 -0.00028 -0.00206 16 2PY 0.02109 -0.00035 -0.00257 -0.00010 -0.00073 17 2PZ 0.00427 -0.00048 -0.00367 -0.00045 -0.00345 18 3S 0.05269 -0.00043 0.00370 -0.00043 0.00370 19 3PX 0.04468 0.00000 0.00000 -0.00178 -0.00360 20 3PY 0.01448 -0.00224 -0.00454 -0.00062 -0.00125 21 3PZ 0.00055 -0.00096 -0.00098 -0.00081 -0.00068 22 8 N 1S 0.00005 -0.00164 0.00095 -0.00164 0.00095 23 2S -0.00125 0.02613 -0.00510 0.02613 -0.00510 24 2PX -0.00055 0.00001 0.00000 0.06719 0.02107 25 2PY -0.00020 0.08743 0.02741 0.02213 0.00695 26 2PZ -0.00227 0.01286 0.00424 0.01098 0.00363 27 3S -0.00990 0.03901 -0.01911 0.03901 -0.01911 28 3PX -0.00011 0.00001 0.00000 0.05910 0.02944 29 3PY -0.00011 0.07674 0.03815 0.01954 0.00978 30 3PZ -0.01177 0.01458 0.00892 0.01269 0.00785 11 12 13 14 15 11 6 H 1S 0.21716 12 2S 0.06453 0.05697 13 7 B 1S 0.00000 0.00003 2.05303 14 2S -0.00011 0.00054 -0.00831 0.18888 15 2PX -0.00027 -0.00201 0.00000 0.00000 0.29252 16 2PY -0.00010 -0.00077 0.00000 0.00000 0.00000 17 2PZ -0.00045 -0.00346 0.00000 0.00000 0.00000 18 3S -0.00043 0.00370 -0.03055 0.11916 0.00000 19 3PX -0.00174 -0.00352 0.00000 0.00000 0.07255 20 3PY -0.00066 -0.00132 0.00000 0.00000 0.00000 21 3PZ -0.00081 -0.00068 0.00000 0.00000 0.00000 22 8 N 1S -0.00164 0.00095 0.00000 -0.00008 0.00000 23 2S 0.02613 -0.00510 -0.00001 0.00108 0.00000 24 2PX 0.06585 0.02065 0.00000 0.00000 -0.00033 25 2PY 0.02345 0.00736 0.00000 0.00000 0.00000 26 2PZ 0.01100 0.00364 -0.00021 0.00806 0.00000 27 3S 0.03901 -0.01911 0.00037 -0.00578 0.00000 28 3PX 0.05791 0.02885 0.00000 0.00000 0.00221 29 3PY 0.02070 0.01035 0.00000 0.00001 0.00000 30 3PZ 0.01271 0.00787 -0.00214 0.01464 0.00000 16 17 18 19 20 16 2PY 0.29246 17 2PZ 0.00000 0.11658 18 3S 0.00000 0.00000 0.13534 19 3PX 0.00000 0.00000 0.00000 0.04752 20 3PY 0.07253 0.00000 0.00000 0.00000 0.04751 21 3PZ 0.00000 0.00492 0.00000 0.00000 0.00000 22 8 N 1S 0.00000 -0.00089 0.00127 0.00000 0.00000 23 2S 0.00001 0.01501 -0.01051 0.00000 0.00000 24 2PX 0.00000 0.00000 0.00000 -0.00317 0.00000 25 2PY -0.00033 0.00002 0.00000 0.00000 -0.00316 26 2PZ 0.00002 0.04236 -0.00551 0.00000 0.00000 27 3S 0.00002 0.04722 -0.04574 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 -0.00370 0.00000 29 3PY 0.00219 0.00004 -0.00001 0.00000 -0.00370 30 3PZ 0.00004 0.06336 -0.02440 0.00000 0.00000 21 22 23 24 25 21 3PZ 0.00089 22 8 N 1S 0.00046 2.07030 23 2S -0.00167 -0.02747 0.39624 24 2PX 0.00000 0.00000 0.00000 0.50889 25 2PY 0.00000 0.00000 0.00000 0.00000 0.50893 26 2PZ 0.00231 0.00000 0.00000 0.00000 0.00000 27 3S 0.00013 -0.04470 0.35310 0.00000 0.00000 28 3PX 0.00000 0.00000 0.00000 0.13714 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.13717 30 3PZ 0.00321 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 2PZ 0.60599 27 3S 0.00000 0.56429 28 3PX 0.00000 0.00000 0.13776 29 3PY 0.00000 0.00000 0.00000 0.13784 30 3PZ 0.23467 0.00000 0.00000 0.00000 0.34094 Gross orbital populations: 1 1 1 H 1S 0.53102 2 2S 0.57441 3 2 H 1S 0.53102 4 2S 0.57440 5 3 H 1S 0.53102 6 2S 0.57440 7 4 H 1S 0.51475 8 2S 0.13631 9 5 H 1S 0.51475 10 2S 0.13631 11 6 H 1S 0.51475 12 2S 0.13631 13 7 B 1S 1.99579 14 2S 0.52448 15 2PX 0.61155 16 2PY 0.61143 17 2PZ 0.30552 18 3S 0.39529 19 3PX 0.24792 20 3PY 0.24783 21 3PZ 0.00915 22 8 N 1S 1.99696 23 2S 0.78504 24 2PX 0.81615 25 2PY 0.81619 26 2PZ 0.92694 27 3S 0.89304 28 3PX 0.44851 29 3PY 0.44859 30 3PZ 0.65019 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.767253 -0.024247 -0.024247 0.003328 -0.002235 -0.002235 2 H -0.024247 0.767246 -0.024249 -0.002235 -0.002235 0.003328 3 H -0.024247 -0.024249 0.767246 -0.002235 0.003328 -0.002235 4 H 0.003328 -0.002235 -0.002235 0.403187 -0.024740 -0.024740 5 H -0.002235 -0.002235 0.003328 -0.024740 0.403190 -0.024740 6 H -0.002235 0.003328 -0.002235 -0.024740 -0.024740 0.403190 7 B 0.419066 0.419069 0.419069 -0.012081 -0.012081 -0.012081 8 N -0.031259 -0.031260 -0.031260 0.310575 0.310572 0.310572 7 8 1 H 0.419066 -0.031259 2 H 0.419069 -0.031260 3 H 0.419069 -0.031260 4 H -0.012081 0.310575 5 H -0.012081 0.310572 6 H -0.012081 0.310572 7 B 3.635316 0.092684 8 N 0.092684 6.850984 Mulliken charges: 1 1 H -0.105423 2 H -0.105416 3 H -0.105416 4 H 0.348942 5 H 0.348942 6 H 0.348942 7 B 0.051037 8 N -0.781608 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.265218 8 N 0.265218 APT charges: 1 1 H -0.237982 2 H -0.238020 3 H -0.238024 4 H 0.196113 5 H 0.196113 6 H 0.196114 7 B 0.538954 8 N -0.413268 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.175071 8 N 0.175071 Electronic spatial extent (au): = 118.1501 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0021 Y= 0.1112 Z= -5.7791 Tot= 5.7802 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.7180 YY= -15.7182 ZZ= -16.0869 XY= 0.0000 XZ= -0.0001 YZ= 0.0071 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1230 YY= 0.1229 ZZ= -0.2459 XY= 0.0000 XZ= -0.0001 YZ= 0.0071 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0502 YYY= -1.1442 ZZZ= -18.7771 XYY= 0.0380 XXY= 1.7777 XXZ= -8.1952 XZZ= -0.0009 YZZ= 0.0441 YYZ= -8.2553 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4845 YYYY= -34.5575 ZZZZ= -106.6966 XXXY= -0.0007 XXXZ= 0.0016 YYYX= 0.0013 YYYZ= 1.2980 ZZZX= -0.0132 ZZZY= 0.6871 XXYY= -11.4764 XXZZ= -23.6916 YYZZ= -23.6500 XXYZ= -0.3619 YYXZ= -0.0196 ZZXY= -0.0001 N-N= 4.043498662469D+01 E-N=-2.732125484201D+02 KE= 8.269804025212D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.407735 22.050943 2 O -6.668561 10.847313 3 O -0.955616 1.854475 4 O -0.553803 1.353270 5 O -0.553802 1.353267 6 O -0.505580 1.225921 7 O -0.345343 1.217995 8 O -0.265938 0.722919 9 O -0.265938 0.722919 10 V 0.024970 1.026775 11 V 0.102201 1.062457 12 V 0.102202 1.062455 13 V 0.186755 1.064354 14 V 0.224254 0.661017 15 V 0.224256 0.661015 16 V 0.252502 1.255682 17 V 0.464814 1.406412 18 V 0.464815 1.406411 19 V 0.503842 1.769980 20 V 0.694417 2.084681 21 V 0.714973 1.903728 22 V 0.714975 1.903720 23 V 0.831224 2.355481 24 V 0.857508 3.137822 25 V 0.857510 3.137838 26 V 0.914702 2.807275 27 V 1.039158 2.456925 28 V 1.074574 2.437971 29 V 1.074575 2.437972 30 V 1.500148 3.055622 Total kinetic energy from orbitals= 8.269804025212D+01 Exact polarizability: 23.557 0.000 23.555 -0.001 0.050 20.987 Approx polarizability: 29.453 0.000 29.451 -0.002 0.124 23.024 ******************************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 ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05507 0.04384 2 H 1 S Ryd( 2S) 0.00019 0.79585 3 H 2 S Val( 1S) 1.05507 0.04384 4 H 2 S Ryd( 2S) 0.00019 0.79585 5 H 3 S Val( 1S) 1.05507 0.04384 6 H 3 S Ryd( 2S) 0.00019 0.79585 7 H 4 S Val( 1S) 0.56163 0.09613 8 H 4 S Ryd( 2S) 0.00158 0.54459 9 H 5 S Val( 1S) 0.56163 0.09613 10 H 5 S Ryd( 2S) 0.00158 0.54458 11 H 6 S Val( 1S) 0.56163 0.09613 12 H 6 S Ryd( 2S) 0.00158 0.54458 13 B 7 S Cor( 1S) 1.99937 -6.58347 14 B 7 S Val( 2S) 0.84654 0.05062 15 B 7 S Ryd( 3S) 0.00025 0.79765 16 B 7 px Val( 2p) 0.96216 0.11172 17 B 7 px Ryd( 3p) 0.00110 0.44972 18 B 7 py Val( 2p) 0.96195 0.11172 19 B 7 py Ryd( 3p) 0.00110 0.44973 20 B 7 pz Val( 2p) 0.40957 0.09462 21 B 7 pz Ryd( 3p) 0.00149 0.48611 22 N 8 S Cor( 1S) 1.99956 -14.25507 23 N 8 S Val( 2S) 1.43386 -0.67127 24 N 8 S Ryd( 3S) 0.00071 1.39049 25 N 8 px Val( 2p) 1.44468 -0.28663 26 N 8 px Ryd( 3p) 0.00050 0.75880 27 N 8 py Val( 2p) 1.44475 -0.28664 28 N 8 py Ryd( 3p) 0.00050 0.75881 29 N 8 pz Val( 2p) 1.63268 -0.31004 30 N 8 pz Ryd( 3p) 0.00379 0.79399 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05527 0.00000 1.05507 0.00019 1.05527 H 2 -0.05527 0.00000 1.05507 0.00019 1.05527 H 3 -0.05527 0.00000 1.05507 0.00019 1.05527 H 4 0.43679 0.00000 0.56163 0.00158 0.56321 H 5 0.43679 0.00000 0.56163 0.00158 0.56321 H 6 0.43679 0.00000 0.56163 0.00158 0.56321 B 7 -0.18355 1.99937 3.18022 0.00396 5.18355 N 8 -0.96103 1.99956 5.95598 0.00549 7.96103 ======================================================================= * Total * 0.00000 3.99894 13.98629 0.01477 18.00000 Natural Population -------------------------------------------------------- Core 3.99894 ( 99.9734% of 4) Valence 13.98629 ( 99.9021% of 14) Natural Minimal Basis 17.98523 ( 99.9180% of 18) Natural Rydberg Basis 0.01477 ( 0.0820% 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( 4.52) 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 17.95548 0.04452 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99893 ( 99.973% of 4) Valence Lewis 13.95655 ( 99.690% of 14) ================== ============================ Total Lewis 17.95548 ( 99.753% of 18) ----------------------------------------------------- Valence non-Lewis 0.03594 ( 0.200% of 18) Rydberg non-Lewis 0.00858 ( 0.048% of 18) ================== ============================ Total non-Lewis 0.04452 ( 0.247% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99121) BD ( 1) H 1 - B 7 ( 52.94%) 0.7276* H 1 s(100.00%) 1.0000 0.0001 ( 47.06%) 0.6860* B 7 s( 28.23%)p 2.54( 71.77%) 0.0000 0.5313 -0.0030 -0.0068 0.0001 0.8119 -0.0084 0.2410 0.0169 2. (1.99120) BD ( 1) H 2 - B 7 ( 52.94%) 0.7276* H 2 s(100.00%) 1.0000 0.0001 ( 47.06%) 0.6860* B 7 s( 28.23%)p 2.54( 71.77%) 0.0000 0.5313 -0.0030 -0.7035 0.0070 -0.4184 0.0038 0.2176 0.0171 3. (1.99120) BD ( 1) H 3 - B 7 ( 52.94%) 0.7276* H 3 s(100.00%) 1.0000 0.0001 ( 47.06%) 0.6860* B 7 s( 28.23%)p 2.54( 71.77%) 0.0000 0.5313 -0.0030 0.7106 -0.0070 -0.4065 0.0037 0.2173 0.0171 4. (1.99644) BD ( 1) H 4 - N 8 ( 27.84%) 0.5276* H 4 s(100.00%) -1.0000 0.0014 ( 72.16%) 0.8495* N 8 s( 21.52%)p 3.65( 78.48%) 0.0000 -0.4639 -0.0063 -0.0068 -0.0001 0.8096 0.0148 0.3593 0.0058 5. (1.99644) BD ( 1) H 5 - N 8 ( 27.84%) 0.5276* H 5 s(100.00%) -1.0000 0.0014 ( 72.16%) 0.8495* N 8 s( 21.52%)p 3.65( 78.48%) 0.0000 -0.4639 -0.0063 0.7105 0.0129 -0.4087 -0.0074 0.3356 0.0054 6. (1.99644) BD ( 1) H 6 - N 8 ( 27.84%) 0.5276* H 6 s(100.00%) 1.0000 -0.0014 ( 72.16%) 0.8495* N 8 s( 21.52%)p 3.65( 78.48%) 0.0000 0.4639 0.0063 0.7034 0.0128 0.4207 0.0076 -0.3359 -0.0054 7. (1.99361) BD ( 1) B 7 - N 8 ( 18.17%) 0.4263* B 7 s( 15.35%)p 5.51( 84.65%) 0.0001 0.3911 0.0230 -0.0003 0.0000 0.0177 0.0006 -0.9193 -0.0315 ( 81.83%) 0.9046* N 8 s( 35.34%)p 1.83( 64.66%) 0.0001 0.5944 -0.0124 0.0003 0.0000 -0.0154 0.0009 0.8027 -0.0454 8. (1.99937) 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. (1.99956) 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. (0.00158) RY*( 1) H 4 s(100.00%) 0.0014 1.0000 14. (0.00158) RY*( 1) H 5 s(100.00%) 0.0014 1.0000 15. (0.00158) RY*( 1) H 6 s(100.00%) 0.0014 1.0000 16. (0.00103) RY*( 1) B 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0099 1.0000 0.0000 0.0000 0.0000 -0.0004 17. (0.00103) RY*( 2) B 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0099 0.9998 0.0002 0.0192 18. (0.00058) RY*( 3) B 7 s( 0.10%)p99.99( 99.90%) 0.0000 0.0148 0.0285 0.0000 -0.0004 -0.0008 0.0192 0.0412 -0.9985 19. (0.00004) RY*( 4) B 7 s( 99.87%)p 0.00( 0.13%) 20. (0.00053) RY*( 1) N 8 s( 46.43%)p 1.15( 53.57%) 0.0000 0.0245 0.6809 0.0000 0.0003 -0.0006 -0.0140 0.0338 0.7310 21. (0.00002) RY*( 2) N 8 s( 53.67%)p 0.86( 46.33%) 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. (0.00218) BD*( 1) H 1 - B 7 ( 47.06%) 0.6860* H 1 s(100.00%) -1.0000 -0.0001 ( 52.94%) -0.7276* B 7 s( 28.23%)p 2.54( 71.77%) 0.0000 -0.5313 0.0030 0.0068 -0.0001 -0.8119 0.0084 -0.2410 -0.0169 25. (0.00218) BD*( 1) H 2 - B 7 ( 47.06%) 0.6860* H 2 s(100.00%) -1.0000 -0.0001 ( 52.94%) -0.7276* B 7 s( 28.23%)p 2.54( 71.77%) 0.0000 -0.5313 0.0030 0.7035 -0.0070 0.4184 -0.0038 -0.2176 -0.0171 26. (0.00218) BD*( 1) H 3 - B 7 ( 47.06%) 0.6860* H 3 s(100.00%) -1.0000 -0.0001 ( 52.94%) -0.7276* B 7 s( 28.23%)p 2.54( 71.77%) 0.0000 -0.5313 0.0030 -0.7106 0.0070 0.4065 -0.0037 -0.2173 -0.0171 27. (0.00806) BD*( 1) H 4 - N 8 ( 72.16%) 0.8495* H 4 s(100.00%) -1.0000 0.0014 ( 27.84%) -0.5276* N 8 s( 21.52%)p 3.65( 78.48%) 0.0000 -0.4639 -0.0063 -0.0068 -0.0001 0.8096 0.0148 0.3593 0.0058 28. (0.00806) BD*( 1) H 5 - N 8 ( 72.16%) 0.8495* H 5 s(100.00%) -1.0000 0.0014 ( 27.84%) -0.5276* N 8 s( 21.52%)p 3.65( 78.48%) 0.0000 -0.4639 -0.0063 0.7105 0.0129 -0.4087 -0.0074 0.3356 0.0054 29. (0.00806) BD*( 1) H 6 - N 8 ( 72.16%) 0.8495* H 6 s(100.00%) 1.0000 -0.0014 ( 27.84%) -0.5276* N 8 s( 21.52%)p 3.65( 78.48%) 0.0000 0.4639 0.0063 0.7034 0.0128 0.4207 0.0076 -0.3359 -0.0054 30. (0.00521) BD*( 1) B 7 - N 8 ( 81.83%) 0.9046* B 7 s( 15.35%)p 5.51( 84.65%) 0.0001 0.3911 0.0230 -0.0003 0.0000 0.0177 0.0006 -0.9193 -0.0315 ( 18.17%) -0.4263* N 8 s( 35.34%)p 1.83( 64.66%) 0.0001 0.5944 -0.0124 0.0003 0.0000 -0.0154 0.0009 0.8027 -0.0454 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 7 105.7 270.5 -- -- -- 72.2 90.5 2.1 2. BD ( 1) H 2 - B 7 104.1 30.7 -- -- -- 73.9 210.8 2.1 3. BD ( 1) H 3 - B 7 104.0 150.2 -- -- -- 73.9 330.2 2.1 4. BD ( 1) H 4 - N 8 67.9 90.5 -- -- -- 113.9 270.5 1.8 5. BD ( 1) H 5 - N 8 69.5 330.1 -- -- -- 112.2 150.1 1.8 6. BD ( 1) H 6 - N 8 69.5 210.8 -- -- -- 112.2 30.9 1.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) H 1 - B 7 / 27. BD*( 1) H 4 - N 8 2.13 0.74 0.035 2. BD ( 1) H 2 - B 7 / 29. BD*( 1) H 6 - N 8 2.13 0.74 0.035 3. BD ( 1) H 3 - B 7 / 28. BD*( 1) H 5 - N 8 2.13 0.74 0.035 4. BD ( 1) H 4 - N 8 / 17. RY*( 2) B 7 0.54 1.13 0.022 4. BD ( 1) H 4 - N 8 / 30. BD*( 1) B 7 - N 8 0.99 0.94 0.027 5. BD ( 1) H 5 - N 8 / 30. BD*( 1) B 7 - N 8 0.99 0.94 0.027 6. BD ( 1) H 6 - N 8 / 30. BD*( 1) B 7 - N 8 0.99 0.94 0.027 7. BD ( 1) B 7 - N 8 / 13. RY*( 1) H 4 0.52 1.14 0.022 7. BD ( 1) B 7 - N 8 / 14. RY*( 1) H 5 0.52 1.14 0.022 7. BD ( 1) B 7 - N 8 / 15. RY*( 1) H 6 0.52 1.14 0.022 7. BD ( 1) B 7 - N 8 / 27. BD*( 1) H 4 - N 8 1.68 1.00 0.037 7. BD ( 1) B 7 - N 8 / 28. BD*( 1) H 5 - N 8 1.68 1.00 0.037 7. BD ( 1) B 7 - N 8 / 29. BD*( 1) H 6 - N 8 1.68 1.00 0.037 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 0.96 6.84 0.073 9. CR ( 1) N 8 / 13. RY*( 1) H 4 0.53 14.80 0.079 9. CR ( 1) N 8 / 14. RY*( 1) H 5 0.53 14.80 0.079 9. CR ( 1) N 8 / 15. RY*( 1) H 6 0.53 14.80 0.079 9. CR ( 1) N 8 / 18. RY*( 3) B 7 1.06 14.73 0.112 9. CR ( 1) N 8 / 30. BD*( 1) B 7 - N 8 0.67 14.52 0.088 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 7 1.99121 -0.33894 27(v) 2. BD ( 1) H 2 - B 7 1.99120 -0.33894 29(v) 3. BD ( 1) H 3 - B 7 1.99120 -0.33894 28(v) 4. BD ( 1) H 4 - N 8 1.99644 -0.68320 30(g),17(v) 5. BD ( 1) H 5 - N 8 1.99644 -0.68321 30(g) 6. BD ( 1) H 6 - N 8 1.99644 -0.68321 30(g) 7. BD ( 1) B 7 - N 8 1.99361 -0.59410 27(g),28(g),29(g),13(v) 14(v),15(v) 8. CR ( 1) B 7 1.99937 -6.58347 30(g),10(v),11(v),12(v) 9. CR ( 1) N 8 1.99956 -14.25475 18(v),30(g),13(v),14(v) 15(v) 10. RY*( 1) H 1 0.00019 0.79581 11. RY*( 1) H 2 0.00019 0.79581 12. RY*( 1) H 3 0.00019 0.79581 13. RY*( 1) H 4 0.00158 0.54368 14. RY*( 1) H 5 0.00158 0.54367 15. RY*( 1) H 6 0.00158 0.54367 16. RY*( 1) B 7 0.00103 0.45156 17. RY*( 2) B 7 0.00103 0.45156 18. RY*( 3) B 7 0.00058 0.47729 19. RY*( 4) B 7 0.00004 0.79585 20. RY*( 1) N 8 0.00053 1.18159 21. RY*( 2) N 8 0.00002 1.00964 22. RY*( 3) N 8 0.00001 0.75816 23. RY*( 4) N 8 0.00001 0.75816 24. BD*( 1) H 1 - B 7 0.00218 0.47717 25. BD*( 1) H 2 - B 7 0.00218 0.47717 26. BD*( 1) H 3 - B 7 0.00218 0.47717 27. BD*( 1) H 4 - N 8 0.00806 0.40192 28. BD*( 1) H 5 - N 8 0.00806 0.40192 29. BD*( 1) H 6 - N 8 0.00806 0.40192 30. BD*( 1) B 7 - N 8 0.00521 0.26129 ------------------------------- Total Lewis 17.95548 ( 99.7527%) Valence non-Lewis 0.03594 ( 0.1997%) Rydberg non-Lewis 0.00858 ( 0.0476%) ------------------------------- 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 --- -179.0731 -67.6180 -66.2323 -0.0007 -0.0006 0.0010 Low frequencies --- 206.8876 660.6433 661.5839 Diagonal vibrational polarizability: 2.9957931 2.9967134 5.3065815 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 -- 186.3536 660.6381 661.5814 Red. masses -- 1.0078 1.0464 1.0431 Frc consts -- 0.0206 0.2691 0.2690 IR Inten -- 0.0001 4.1832 4.1156 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.00 0.00 0.01 -0.12 0.47 0.16 0.01 -0.03 2 1 0.18 -0.31 0.00 0.03 -0.15 -0.22 0.12 -0.02 0.43 3 1 0.18 0.32 0.00 -0.01 -0.14 -0.28 0.13 0.04 -0.39 4 1 -0.45 0.00 0.00 0.02 -0.18 0.58 0.19 0.01 -0.04 5 1 0.22 0.39 0.01 0.01 -0.18 -0.32 0.18 0.03 -0.48 6 1 0.23 -0.39 -0.01 0.02 -0.18 -0.24 0.18 0.00 0.51 7 5 0.00 0.00 0.00 0.00 0.03 -0.01 -0.03 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.04 0.01 -0.04 0.00 0.00 4 5 6 A A A Frequencies -- 662.2377 1093.5260 1093.6129 Red. masses -- 5.3854 1.3359 1.3352 Frc consts -- 1.3915 0.9412 0.9408 IR Inten -- 15.7132 55.0157 54.8927 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.02 0.36 -0.16 0.02 -0.29 -0.08 -0.04 0.53 2 1 -0.04 -0.05 0.23 -0.09 0.13 -0.31 0.02 -0.08 -0.51 3 1 0.03 -0.05 0.26 -0.03 0.00 0.60 -0.09 -0.15 -0.02 4 1 -0.01 -0.04 -0.24 0.10 -0.04 0.23 0.05 0.08 -0.42 5 1 -0.02 -0.02 -0.36 0.07 -0.03 -0.48 0.05 0.10 0.01 6 1 0.01 -0.01 -0.40 0.09 -0.06 0.25 0.03 0.08 0.41 7 5 0.00 0.00 0.50 0.12 -0.06 0.00 0.06 0.12 0.00 8 7 0.00 0.01 -0.38 -0.09 0.05 0.00 -0.05 -0.09 0.00 7 8 9 A A A Frequencies -- 1195.6680 1202.3395 1202.4383 Red. masses -- 1.1355 1.0587 1.0579 Frc consts -- 0.9564 0.9017 0.9012 IR Inten -- 105.9427 2.7105 2.3315 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.18 0.52 0.18 -0.14 0.31 0.72 0.04 -0.08 2 1 0.17 0.05 0.55 -0.34 0.42 -0.17 0.18 -0.49 -0.23 3 1 -0.17 0.05 0.55 0.38 0.61 -0.04 -0.01 0.23 0.28 4 1 0.00 0.01 -0.04 0.00 0.00 -0.03 -0.01 0.00 0.01 5 1 0.01 0.00 -0.05 -0.01 -0.01 0.00 0.00 0.00 -0.02 6 1 -0.01 0.00 -0.05 0.00 -0.01 0.01 0.00 0.01 0.02 7 5 0.00 0.01 -0.11 -0.02 -0.07 -0.01 -0.07 0.02 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 A A Frequencies -- 1407.3096 1734.5156 1734.6624 Red. masses -- 1.1662 1.0637 1.0635 Frc consts -- 1.3608 1.8856 1.8855 IR Inten -- 151.5276 39.3207 39.2153 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 2 1 0.01 0.00 0.02 -0.01 0.01 0.00 0.00 -0.01 0.00 3 1 -0.01 0.00 0.02 0.01 0.01 0.00 0.00 0.01 0.00 4 1 0.00 -0.21 0.53 0.00 -0.14 0.26 0.76 0.01 0.00 5 1 -0.17 0.09 0.54 0.38 0.54 -0.12 0.09 0.39 0.24 6 1 0.17 0.09 0.54 -0.39 0.54 -0.12 0.09 -0.38 -0.24 7 5 0.00 0.00 -0.01 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 A A Frequencies -- 2472.9108 2537.8792 2538.0739 Red. masses -- 1.0225 1.1162 1.1162 Frc consts -- 3.6841 4.2358 4.2365 IR Inten -- 63.6036 255.7334 255.8130 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.56 0.16 -0.01 0.78 0.23 -0.02 -0.03 -0.01 2 1 -0.48 -0.29 0.14 0.37 0.20 -0.11 0.57 0.35 -0.18 3 1 0.48 -0.28 0.14 -0.33 0.17 -0.10 0.60 -0.35 0.18 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 0.00 -0.01 0.00 -0.01 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 A A Frequencies -- 3467.3546 3586.4106 3586.4733 Red. masses -- 1.0248 1.0898 1.0898 Frc consts -- 7.2595 8.2584 8.2588 IR Inten -- 0.4514 19.8338 19.8331 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 3 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 1 0.00 0.55 0.18 -0.01 0.76 0.29 -0.03 0.00 0.00 5 1 0.48 -0.27 0.16 -0.35 0.17 -0.14 0.57 -0.34 0.24 6 1 -0.48 -0.28 0.16 0.34 0.17 -0.14 0.56 0.35 -0.24 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 -0.04 0.00 -0.08 0.00 -0.08 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 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 -- 24.56479 103.13219 103.13224 X 0.00037 0.00000 1.00000 Y -0.01923 0.99982 0.00001 Z 0.99981 0.01923 -0.00037 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46862 17.49930 17.49929 Zero-point vibrational energy 185564.6 (Joules/Mol) 44.35101 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 268.12 950.51 951.87 952.81 1573.34 (Kelvin) 1573.46 1720.30 1729.90 1730.04 2024.80 2495.58 2495.79 3557.96 3651.44 3651.72 4988.74 5160.04 5160.13 Zero-point correction= 0.070678 (Hartree/Particle) Thermal correction to Energy= 0.074593 Thermal correction to Enthalpy= 0.075537 Thermal correction to Gibbs Free Energy= 0.047011 Sum of electronic and zero-point Energies= -83.123151 Sum of electronic and thermal Energies= -83.119236 Sum of electronic and thermal Enthalpies= -83.118292 Sum of electronic and thermal Free Energies= -83.146817 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.808 11.892 60.037 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 45.030 5.931 3.608 Vibration 1 0.632 1.859 2.264 Q Log10(Q) Ln(Q) Total Bot 0.237844D-21 -21.623707 -49.790426 Total V=0 0.768728D+11 10.885772 25.065417 Vib (Bot) 0.604160D-32 -32.218848 -74.186639 Vib (Bot) 1 0.107539D+01 0.031567 0.072687 Vib (V=0) 0.195268D+01 0.290632 0.669205 Vib (V=0) 1 0.168595D+01 0.226844 0.522328 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578625D+04 3.762397 8.663240 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.001033056 -0.000430068 -0.000003637 2 1 -0.001037276 0.000214054 0.000378209 3 1 -0.001035466 0.000222767 -0.000372654 4 1 -0.002519295 0.003661603 0.000039446 5 1 -0.002506431 -0.001870886 0.003156184 6 1 -0.002504695 -0.001800969 -0.003196700 7 5 0.000121502 -0.000015195 -0.000002090 8 7 0.010514717 0.000018693 0.000001241 ------------------------------------------------------------------- Cartesian Forces: Max 0.010514717 RMS 0.002689391 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 --- 0.00132 0.01866 0.01871 0.04694 0.05890 Eigenvalues --- 0.05896 0.09097 0.09098 0.13021 0.15413 Eigenvalues --- 0.15420 0.20935 0.30903 0.50992 0.51003 Eigenvalues --- 0.60361 0.94691 0.94695 Angle between quadratic step and forces= 23.79 degrees. Linear search not attempted -- first point. TrRot= 0.007046 -0.000027 -0.000002 -0.000001 0.000000 -0.000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34658 -0.00103 0.00000 -0.00946 -0.00242 -2.34900 Y1 -2.21271 -0.00043 0.00000 0.00036 0.00034 -2.21237 Z1 -0.02389 0.00000 0.00000 0.00018 0.00017 -0.02371 X2 -2.34656 -0.00104 0.00000 -0.00910 -0.00205 -2.34862 Y2 1.08567 0.00021 0.00000 0.00006 0.00004 1.08571 Z2 1.92821 0.00038 0.00000 -0.00039 -0.00039 1.92781 X3 -2.34657 -0.00104 0.00000 -0.00909 -0.00204 -2.34861 Y3 1.12705 0.00022 0.00000 -0.00019 -0.00021 1.12683 Z3 -1.90431 -0.00037 0.00000 0.00025 0.00025 -1.90407 X4 2.07263 -0.00252 0.00000 -0.02154 -0.01449 2.05814 Y4 1.79658 0.00366 0.00000 0.02234 0.02231 1.81888 Z4 0.01939 0.00004 0.00000 0.00042 0.00042 0.01981 X5 2.07266 -0.00251 0.00000 -0.02095 -0.01391 2.05875 Y5 -0.91507 -0.00187 0.00000 -0.01148 -0.01150 -0.92658 Z5 1.54618 0.00316 0.00000 0.01908 0.01908 1.56526 X6 2.07265 -0.00250 0.00000 -0.02092 -0.01387 2.05878 Y6 -0.88149 -0.00180 0.00000 -0.01073 -0.01076 -0.89224 Z6 -1.56557 -0.00320 0.00000 -0.01951 -0.01951 -1.58508 X7 -1.77029 0.00012 0.00000 0.00180 0.00884 -1.76145 Y7 0.00000 -0.00002 0.00000 -0.00007 -0.00009 -0.00010 Z7 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 X8 1.38189 0.01051 0.00000 0.03290 0.03995 1.42184 Y8 0.00000 0.00002 0.00000 -0.00008 -0.00011 -0.00011 Z8 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 Item Value Threshold Converged? 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BUT ONE THING HAS NOT BEEN SEEN JUST WHAT DOES PSI REALLY MEAN. -- WALTER HUCKEL, TRANS. BY FELIX BLOCH Job cpu time: 0 days 0 hours 0 minutes 24.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat May 12 12:49:18 2018.