Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11796. 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 02-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\bd817\Desktop\2nd Year Lab\BD_NH3BH3_freq.chk Default route: MaxDisk=10GB -------------------------------------------------------- # freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivity -------------------------------------------------------- 1/10=4,30=1,38=1,57=2/1,3; 2/12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,140=1/1,2,3; 4//1; 5/5=2,38=5,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -1.24139 0.54722 -1.03507 H -1.2414 -1.17001 0.04363 H -1.24139 0.62279 0.99144 B -0.93722 0. 0. N 0.73134 0. 0. H 1.09695 0.94994 -0.03544 H 1.09696 -0.44428 0.84038 H 1.09696 -0.50565 -0.80495 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 -1.241391 0.547217 -1.035069 2 1 0 -1.241395 -1.170005 0.043634 3 1 0 -1.241390 0.622793 0.991436 4 5 0 -0.937219 -0.000002 0.000000 5 7 0 0.731344 -0.000001 0.000000 6 1 0 1.096946 0.949936 -0.035436 7 1 0 1.096960 -0.444276 0.840383 8 1 0 1.096957 -0.505652 -0.804949 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027918 0.000000 3 H 2.027914 2.027918 0.000000 4 B 1.209685 1.209683 1.209685 0.000000 5 N 2.294014 2.294017 2.294013 1.668563 0.000000 6 H 2.574737 3.157252 2.574743 2.245321 1.018480 7 H 3.157256 2.574761 2.574749 2.245330 1.018479 8 H 2.574754 2.574752 3.157254 2.245328 1.018479 6 7 8 6 H 0.000000 7 H 1.646477 0.000000 8 H 1.646477 1.646476 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 1.042484 -0.514786 1.249035 2 1 0 -0.060492 1.186773 1.224658 3 1 0 -0.982744 -0.619122 1.250107 4 5 0 -0.000189 0.013307 0.937125 5 7 0 0.000147 -0.010382 -0.731270 6 1 0 0.049141 -0.964814 -1.083348 7 1 0 -0.846385 0.416680 -1.103157 8 1 0 0.797910 0.501407 -1.104026 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4912349 17.4947549 17.4947467 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4353741521 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587155. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246904825 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0104 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 60 NBasis= 60 NAE= 9 NBE= 9 NFC= 0 NFV= 0 NROrb= 60 NOA= 9 NOB= 9 NVA= 51 NVB= 51 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=2557731. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 1.70D-15 3.70D-09 XBig12= 1.38D+01 1.88D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 1.70D-15 3.70D-09 XBig12= 1.66D-01 1.13D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.35D-04 7.10D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.39D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 6.17D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.84D-13 9.27D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41333 -6.67459 -0.94736 -0.54779 -0.54779 Alpha occ. eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 Alpha virt. eigenvalues -- 0.02817 0.10589 0.10589 0.18553 0.22071 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47859 Alpha virt. eigenvalues -- 0.65287 0.65287 0.66872 0.78882 0.80145 Alpha virt. eigenvalues -- 0.80146 0.88741 0.95674 0.95674 0.99953 Alpha virt. eigenvalues -- 1.18502 1.18502 1.44150 1.54896 1.54896 Alpha virt. eigenvalues -- 1.66070 1.76083 1.76083 2.00534 2.08651 Alpha virt. eigenvalues -- 2.18126 2.18126 2.27048 2.27048 2.29431 Alpha virt. eigenvalues -- 2.44337 2.44337 2.44765 2.69187 2.69187 Alpha virt. eigenvalues -- 2.72494 2.90672 2.90673 3.04093 3.16376 Alpha virt. eigenvalues -- 3.21928 3.21928 3.40208 3.40208 3.63681 Alpha virt. eigenvalues -- 4.11342 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41333 -6.67459 -0.94736 -0.54779 -0.54779 1 1 H 1S 0.00004 -0.00063 0.00783 0.00062 0.02019 2 2S 0.00008 0.00507 0.00792 0.00060 0.01934 3 3PX -0.00001 -0.00026 -0.00119 0.00040 -0.00041 4 3PY 0.00001 0.00013 0.00060 0.00082 0.00017 5 3PZ 0.00002 -0.00010 -0.00084 -0.00003 -0.00060 6 2 H 1S 0.00004 -0.00063 0.00783 0.01717 -0.01063 7 2S 0.00008 0.00507 0.00792 0.01645 -0.01018 8 3PX 0.00000 0.00002 0.00007 0.00050 0.00076 9 3PY -0.00001 -0.00030 -0.00135 -0.00036 0.00028 10 3PZ 0.00002 -0.00009 -0.00081 -0.00050 0.00031 11 3 H 1S 0.00004 -0.00063 0.00783 -0.01779 -0.00955 12 2S 0.00008 0.00507 0.00792 -0.01704 -0.00915 13 3PX 0.00001 0.00025 0.00113 -0.00056 0.00026 14 3PY 0.00001 0.00016 0.00072 0.00016 -0.00078 15 3PZ 0.00002 -0.00010 -0.00084 0.00052 0.00029 16 4 B 1S -0.00001 0.99298 -0.02700 0.00000 0.00000 17 2S -0.00017 0.05631 0.03779 0.00000 0.00000 18 2PX 0.00000 0.00000 0.00001 0.02284 0.04152 19 2PY 0.00000 -0.00002 -0.00059 0.04151 -0.02284 20 2PZ -0.00021 -0.00146 -0.04145 -0.00058 0.00033 21 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 22 3PX 0.00000 0.00000 0.00000 -0.00087 -0.00157 23 3PY 0.00000 0.00002 0.00013 -0.00157 0.00087 24 3PZ 0.00024 0.00134 0.00934 0.00002 -0.00001 25 4XX 0.00000 -0.00921 -0.00342 -0.00062 0.00048 26 4YY 0.00000 -0.00921 -0.00342 0.00047 -0.00040 27 4ZZ 0.00046 -0.00924 0.01341 0.00016 -0.00009 28 4XY 0.00000 0.00000 0.00000 -0.00061 -0.00081 29 4XZ 0.00000 0.00000 0.00000 -0.00351 -0.00638 30 4YZ 0.00001 0.00000 0.00028 -0.00639 0.00352 31 5 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 32 2S 0.03475 0.00002 0.42798 0.00000 0.00000 33 2PX 0.00000 0.00000 0.00001 0.23855 0.43354 34 2PY -0.00001 -0.00001 -0.00091 0.43349 -0.23853 35 2PZ -0.00085 -0.00036 -0.06403 -0.00611 0.00348 36 3S 0.00450 0.00153 0.43477 0.00000 0.00000 37 3PX 0.00000 0.00000 0.00000 0.12200 0.22172 38 3PY 0.00000 0.00002 -0.00030 0.22170 -0.12199 39 3PZ 0.00033 0.00171 -0.02087 -0.00313 0.00178 40 4XX -0.00828 -0.00020 -0.00880 0.00984 -0.00759 41 4YY -0.00828 -0.00020 -0.00880 -0.01025 0.00782 42 4ZZ -0.00847 -0.00058 -0.00782 0.00041 -0.00024 43 4XY 0.00000 0.00000 0.00000 0.00864 0.01111 44 4XZ 0.00000 0.00000 0.00000 -0.00951 -0.01722 45 4YZ 0.00000 -0.00001 0.00002 -0.01689 0.00926 46 6 H 1S 0.00022 0.00012 0.13834 -0.23298 0.14429 47 2S -0.00040 0.00134 0.01202 -0.13144 0.08141 48 3PX 0.00000 -0.00001 -0.00095 0.00681 0.01008 49 3PY -0.00008 0.00013 0.01851 -0.00768 0.00550 50 3PZ -0.00003 0.00022 0.00502 -0.00545 0.00337 51 7 H 1S 0.00022 0.00012 0.13834 -0.00847 -0.27391 52 2S -0.00040 0.00134 0.01202 -0.00478 -0.15453 53 3PX -0.00007 0.00012 0.01644 0.00528 -0.00849 54 3PY 0.00004 -0.00006 -0.00832 0.01097 0.00382 55 3PZ -0.00003 0.00023 0.00540 -0.00036 -0.00660 56 8 H 1S 0.00022 0.00012 0.13834 0.24145 0.12962 57 2S -0.00040 0.00134 0.01202 0.13622 0.07313 58 3PX 0.00007 -0.00011 -0.01550 -0.01004 0.00213 59 3PY 0.00004 -0.00007 -0.00997 0.00044 -0.01136 60 3PZ -0.00003 0.00023 0.00542 0.00576 0.00326 6 7 8 9 10 O O O O V Eigenvalues -- -0.50374 -0.34677 -0.26708 -0.26708 0.02817 1 1 H 1S 0.10031 -0.13718 -0.06486 0.26405 0.01757 2 2S 0.07604 -0.14659 -0.07587 0.30889 -0.10514 3 3PX -0.00652 0.00533 0.00358 -0.00425 -0.00148 4 3PY 0.00329 -0.00273 0.00410 0.00355 0.00082 5 3PZ -0.00300 -0.00062 0.00112 -0.00485 0.00459 6 2 H 1S 0.10031 -0.13718 0.26110 -0.07586 0.01757 7 2S 0.07605 -0.14659 0.30544 -0.08874 -0.10513 8 3PX 0.00038 -0.00031 0.00179 0.00512 0.00008 9 3PY -0.00736 0.00597 -0.00535 0.00185 -0.00160 10 3PZ -0.00285 -0.00074 -0.00467 0.00135 0.00462 11 3 H 1S 0.10031 -0.13718 -0.19624 -0.18819 0.01757 12 2S 0.07605 -0.14660 -0.22956 -0.22015 -0.10514 13 3PX 0.00615 -0.00502 -0.00543 -0.00112 0.00140 14 3PY 0.00394 -0.00326 0.00101 -0.00534 0.00097 15 3PZ -0.00301 -0.00061 0.00355 0.00350 0.00459 16 4 B 1S -0.16048 0.09549 0.00000 0.00000 -0.01379 17 2S 0.24189 -0.16414 0.00000 0.00000 0.01919 18 2PX 0.00001 0.00005 0.08582 0.36446 -0.00002 19 2PY -0.00105 -0.00333 0.36442 -0.08582 0.00168 20 2PZ -0.07392 -0.23479 -0.00515 0.00129 0.11823 21 3S 0.15364 -0.13987 0.00000 0.00000 0.21196 22 3PX 0.00000 0.00001 0.03602 0.15296 -0.00005 23 3PY -0.00018 -0.00071 0.15295 -0.03601 0.00317 24 3PZ -0.01269 -0.05004 -0.00216 0.00054 0.22377 25 4XX -0.00310 -0.01771 -0.01945 0.00790 -0.00123 26 4YY -0.00310 -0.01770 0.01959 -0.00793 -0.00123 27 4ZZ 0.01024 0.03163 -0.00014 0.00003 -0.00570 28 4XY 0.00000 0.00000 -0.00910 -0.02238 0.00000 29 4XZ 0.00000 -0.00001 0.00149 0.00611 0.00000 30 4YZ 0.00022 0.00081 0.00547 -0.00124 -0.00007 31 5 N 1S -0.01264 -0.05037 0.00000 0.00000 -0.13142 32 2S 0.02580 0.12075 0.00000 0.00000 0.19933 33 2PX -0.00008 -0.00008 -0.01648 -0.06997 0.00003 34 2PY 0.00556 0.00540 -0.06997 0.01648 -0.00228 35 2PZ 0.39081 0.38032 0.00099 -0.00025 -0.16040 36 3S 0.05286 0.22916 0.00000 0.00000 1.77354 37 3PX -0.00005 -0.00005 -0.00534 -0.02268 0.00006 38 3PY 0.00351 0.00364 -0.02268 0.00534 -0.00428 39 3PZ 0.24636 0.25627 0.00032 -0.00008 -0.30133 40 4XX -0.00143 0.00034 -0.00513 0.00208 -0.04114 41 4YY -0.00143 0.00034 0.00551 -0.00217 -0.04114 42 4ZZ 0.00290 -0.01056 -0.00038 0.00009 -0.02856 43 4XY 0.00000 0.00000 -0.00236 -0.00570 0.00000 44 4XZ 0.00000 0.00000 0.00367 0.01552 0.00000 45 4YZ 0.00007 -0.00018 0.01535 -0.00360 0.00021 46 6 H 1S -0.06597 -0.04115 0.06360 -0.01848 -0.06475 47 2S -0.03291 -0.06125 0.06690 -0.01944 -0.84312 48 3PX 0.00031 0.00015 -0.00053 -0.00164 -0.00061 49 3PY -0.00600 -0.00279 0.00100 -0.00038 0.01192 50 3PZ 0.00827 0.01000 -0.00218 0.00063 0.00225 51 7 H 1S -0.06597 -0.04116 -0.01580 0.06432 -0.06475 52 2S -0.03291 -0.06126 -0.01662 0.06766 -0.84313 53 3PX -0.00545 -0.00262 -0.00099 0.00076 0.01060 54 3PY 0.00290 0.00148 -0.00136 -0.00088 -0.00538 55 3PZ 0.00814 0.00994 0.00056 -0.00218 0.00250 56 8 H 1S -0.06597 -0.04116 -0.04780 -0.04584 -0.06475 57 2S -0.03291 -0.06126 -0.05029 -0.04822 -0.84312 58 3PX 0.00513 0.00247 0.00131 -0.00004 -0.00999 59 3PY 0.00344 0.00174 -0.00055 0.00148 -0.00644 60 3PZ 0.00814 0.00994 0.00164 0.00154 0.00251 11 12 13 14 15 V V V V V Eigenvalues -- 0.10589 0.10589 0.18553 0.22071 0.22071 1 1 H 1S -0.00722 0.00059 -0.04537 -0.02000 0.10218 2 2S 0.02765 -0.00226 -0.31363 -0.36412 1.86055 3 3PX -0.00029 0.00101 -0.00347 0.00770 0.00154 4 3PY 0.00029 0.00190 0.00196 0.01509 0.00294 5 3PZ -0.00358 0.00026 0.01319 -0.00024 0.00012 6 2 H 1S 0.00412 0.00596 -0.04536 -0.07849 -0.06841 7 2S -0.01578 -0.02282 -0.31359 -1.42915 -1.24559 8 3PX -0.00178 0.00120 0.00020 0.01133 -0.01299 9 3PY 0.00017 0.00045 -0.00370 0.00056 -0.00069 10 3PZ 0.00203 0.00294 0.01327 -0.00013 -0.00010 11 3 H 1S 0.00310 -0.00654 -0.04537 0.09849 -0.03377 12 2S -0.01187 0.02507 -0.31368 1.79335 -0.61485 13 3PX -0.00121 -0.00019 0.00327 -0.00307 -0.00887 14 3PY 0.00156 0.00093 0.00231 0.00468 0.01370 15 3PZ 0.00151 -0.00325 0.01318 0.00009 -0.00025 16 4 B 1S 0.00000 0.00000 0.03316 0.00001 0.00000 17 2S 0.00000 0.00000 -0.02384 -0.00001 0.00000 18 2PX 0.02753 -0.01700 -0.00007 0.18684 -0.23807 19 2PY -0.01700 -0.02753 0.00513 0.23805 0.18682 20 2PZ 0.00025 0.00039 0.36111 -0.00333 -0.00270 21 3S 0.00000 0.00001 -0.16978 -0.00007 -0.00010 22 3PX -0.11991 0.07407 -0.00030 1.16974 -1.49048 23 3PY 0.07406 0.11990 0.01927 1.49036 1.16963 24 3PZ -0.00107 -0.00169 1.36121 -0.02089 -0.01690 25 4XX 0.00269 0.00314 -0.01403 0.01147 0.01229 26 4YY -0.00260 -0.00301 -0.01403 -0.01175 -0.01251 27 4ZZ -0.00008 -0.00013 0.00821 0.00027 0.00022 28 4XY -0.00370 0.00314 0.00000 0.01407 -0.01309 29 4XZ -0.00520 0.00320 -0.00001 -0.00897 0.01136 30 4YZ 0.00328 0.00530 0.00036 -0.01098 -0.00857 31 5 N 1S 0.00000 0.00000 -0.02413 0.00000 0.00000 32 2S 0.00000 0.00000 0.04948 0.00000 0.00000 33 2PX 0.35280 -0.21790 -0.00007 -0.00334 0.00425 34 2PY -0.21787 -0.35277 0.00474 -0.00426 -0.00335 35 2PZ 0.00317 0.00497 0.33386 0.00007 0.00005 36 3S 0.00001 -0.00001 0.17798 0.00002 0.00002 37 3PX 0.84992 -0.52492 -0.00016 -0.11936 0.15208 38 3PY -0.52487 -0.84983 0.01139 -0.15207 -0.11935 39 3PZ 0.00763 0.01196 0.80185 0.00217 0.00175 40 4XX 0.00816 0.00953 0.00653 -0.00122 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0.00010 0.00000 52 2S -0.00633 -0.00861 0.00022 -0.00005 0.00000 53 3PX 0.00001 -0.00012 0.00000 0.00001 0.00000 54 3PY 0.00022 0.00029 0.00001 0.00002 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S -0.00092 -0.00633 0.00010 0.00013 0.00000 57 2S -0.00633 -0.00861 0.00018 -0.00002 0.00000 58 3PX 0.00000 -0.00011 0.00000 0.00001 0.00000 59 3PY 0.00023 0.00029 0.00000 0.00002 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 7 H 1S 0.20934 52 2S 0.07022 0.06748 53 3PX 0.00000 0.00000 0.00082 54 3PY 0.00000 0.00000 0.00000 0.00043 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00049 56 8 H 1S -0.00092 -0.00633 0.00022 0.00001 0.00000 57 2S -0.00633 -0.00861 0.00015 0.00002 0.00000 58 3PX 0.00023 0.00019 0.00003 0.00000 0.00000 59 3PY -0.00001 -0.00002 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20934 57 2S 0.07022 0.06748 58 3PX 0.00000 0.00000 0.00076 59 3PY 0.00000 0.00000 0.00000 0.00049 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00049 Gross orbital populations: 1 1 1 H 1S 0.52257 2 2S 0.58876 3 3PX 0.00311 4 3PY 0.00159 5 3PZ 0.00091 6 2 H 1S 0.52257 7 2S 0.58876 8 3PX 0.00108 9 3PY 0.00366 10 3PZ 0.00087 11 3 H 1S 0.52257 12 2S 0.58876 13 3PX 0.00288 14 3PY 0.00182 15 3PZ 0.00092 16 4 B 1S 1.99158 17 2S 0.51497 18 2PX 0.60254 19 2PY 0.60249 20 2PZ 0.31498 21 3S 0.33501 22 3PX 0.25512 23 3PY 0.25508 24 3PZ 0.04285 25 4XX 0.01263 26 4YY 0.01273 27 4ZZ 0.00898 28 4XY 0.00948 29 4XZ 0.00290 30 4YZ 0.00270 31 5 N 1S 1.99170 32 2S 0.78803 33 2PX 0.80880 34 2PY 0.80882 35 2PZ 0.92300 36 3S 0.84756 37 3PX 0.43251 38 3PY 0.43254 39 3PZ 0.57302 40 4XX -0.01100 41 4YY -0.01083 42 4ZZ -0.01310 43 4XY 0.00443 44 4XZ 0.00829 45 4YZ 0.00796 46 6 H 1S 0.50810 47 2S 0.16571 48 3PX 0.00419 49 3PY 0.01329 50 3PZ 0.00650 51 7 H 1S 0.50810 52 2S 0.16571 53 3PX 0.01136 54 3PY 0.00601 55 3PZ 0.00661 56 8 H 1S 0.50810 57 2S 0.16571 58 3PX 0.01055 59 3PY 0.00681 60 3PZ 0.00661 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766685 -0.020046 -0.020046 0.417385 -0.027558 -0.001437 2 H -0.020046 0.766683 -0.020043 0.417384 -0.027557 0.003400 3 H -0.020046 -0.020043 0.766675 0.417388 -0.027559 -0.001437 4 B 0.417385 0.417384 0.417388 3.581758 0.182681 -0.017510 5 N -0.027558 -0.027557 -0.027559 0.182681 6.476227 0.338501 6 H -0.001437 0.003400 -0.001437 -0.017510 0.338501 0.419001 7 H 0.003400 -0.001437 -0.001436 -0.017510 0.338499 -0.021365 8 H -0.001436 -0.001437 0.003400 -0.017511 0.338499 -0.021365 7 8 1 H 0.003400 -0.001436 2 H -0.001437 -0.001437 3 H -0.001436 0.003400 4 B -0.017510 -0.017511 5 N 0.338499 0.338499 6 H -0.021365 -0.021365 7 H 0.419005 -0.021365 8 H -0.021365 0.419002 Mulliken charges: 1 1 H -0.116947 2 H -0.116947 3 H -0.116942 4 B 0.035936 5 N -0.591734 6 H 0.302212 7 H 0.302210 8 H 0.302213 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B -0.314901 5 N 0.314901 APT charges: 1 1 H -0.235337 2 H -0.235340 3 H -0.235324 4 B 0.527916 5 N -0.363514 6 H 0.180531 7 H 0.180533 8 H 0.180535 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 4 B -0.178085 5 N 0.178085 Electronic spatial extent (au): = 117.9519 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= -0.0790 Z= -5.5620 Tot= 5.5626 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5738 YY= -15.5739 ZZ= -16.1040 XY= 0.0000 XZ= 0.0001 YZ= -0.0075 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1767 YY= 0.1766 ZZ= -0.3534 XY= 0.0000 XZ= 0.0001 YZ= -0.0075 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.2398 YYY= -1.9163 ZZZ= -18.3864 XYY= 0.2462 XXY= 1.4563 XXZ= -8.1270 XZZ= 0.0004 YZZ= -0.0312 YYZ= -8.0811 XYZ= -0.0032 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2843 YYYY= -34.2549 ZZZZ= -106.7019 XXXY= 0.0023 XXXZ= 0.1278 YYYX= -0.0052 YYYZ= 0.2586 ZZZX= 0.0072 ZZZY= -0.5128 XXYY= -11.4525 XXZZ= -23.4972 YYZZ= -23.5437 XXYZ= -0.9457 YYXZ= -0.1181 ZZXY= 0.0031 N-N= 4.043537415214D+01 E-N=-2.729588920221D+02 KE= 8.236778979662D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413325 21.956804 2 O -6.674594 10.799436 3 O -0.947356 1.854119 4 O -0.547792 1.348014 5 O -0.547792 1.348014 6 O -0.503739 1.215918 7 O -0.346770 1.214826 8 O -0.267081 0.723383 9 O -0.267080 0.723382 10 V 0.028175 1.063301 11 V 0.105891 1.056010 12 V 0.105892 1.056010 13 V 0.185533 1.079159 14 V 0.220708 0.666312 15 V 0.220709 0.666315 16 V 0.249615 1.207034 17 V 0.454909 1.389407 18 V 0.454911 1.389401 19 V 0.478586 1.641356 20 V 0.652871 1.724094 21 V 0.652874 1.724086 22 V 0.668720 2.060940 23 V 0.788820 2.227483 24 V 0.801455 2.818096 25 V 0.801455 2.818100 26 V 0.887409 2.303582 27 V 0.956736 2.076657 28 V 0.956738 2.076661 29 V 0.999532 2.325223 30 V 1.185022 2.115900 31 V 1.185025 2.115903 32 V 1.441501 2.589453 33 V 1.548956 2.505591 34 V 1.548958 2.505594 35 V 1.660698 2.851515 36 V 1.760826 2.730263 37 V 1.760827 2.730265 38 V 2.005342 2.906733 39 V 2.086509 2.772350 40 V 2.181262 3.442338 41 V 2.181263 3.442337 42 V 2.270477 3.109835 43 V 2.270478 3.109837 44 V 2.294314 3.614218 45 V 2.443372 3.301952 46 V 2.443373 3.301950 47 V 2.447652 3.173980 48 V 2.691868 3.490303 49 V 2.691869 3.490303 50 V 2.724936 3.722338 51 V 2.906724 3.974295 52 V 2.906725 3.974298 53 V 3.040934 4.392913 54 V 3.163757 5.630126 55 V 3.219276 4.594717 56 V 3.219277 4.594718 57 V 3.402084 5.213068 58 V 3.402085 5.213072 59 V 3.636815 7.739128 60 V 4.113424 9.217197 Total kinetic energy from orbitals= 8.236778979662D+01 Exact polarizability: 24.103 0.000 24.102 0.000 -0.016 22.950 Approx polarizability: 31.233 0.000 31.232 0.001 -0.070 26.338 ******************************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: 11124 in NPA, 14659 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 H 1 S Val( 1S) 1.05830 0.04398 2 H 1 S Ryd( 2S) 0.00014 0.80205 3 H 1 px Ryd( 2p) 0.00023 2.78591 4 H 1 py Ryd( 2p) 0.00007 2.44810 5 H 1 pz Ryd( 2p) 0.00008 2.33832 6 H 2 S Val( 1S) 1.05830 0.04398 7 H 2 S Ryd( 2S) 0.00014 0.80205 8 H 2 px Ryd( 2p) 0.00002 2.33332 9 H 2 py Ryd( 2p) 0.00029 2.90740 10 H 2 pz Ryd( 2p) 0.00008 2.33161 11 H 3 S Val( 1S) 1.05830 0.04398 12 H 3 S Ryd( 2S) 0.00014 0.80205 13 H 3 px Ryd( 2p) 0.00021 2.73507 14 H 3 py Ryd( 2p) 0.00009 2.49864 15 H 3 pz Ryd( 2p) 0.00008 2.33863 16 B 4 S Cor( 1S) 1.99948 -6.58892 17 B 4 S Val( 2S) 0.85102 0.04295 18 B 4 S Ryd( 3S) 0.00019 0.80542 19 B 4 S Ryd( 4S) 0.00001 3.57271 20 B 4 px Val( 2p) 0.95392 0.11570 21 B 4 px Ryd( 3p) 0.00097 0.44943 22 B 4 py Val( 2p) 0.95382 0.11569 23 B 4 py Ryd( 3p) 0.00097 0.44944 24 B 4 pz Val( 2p) 0.40508 0.09570 25 B 4 pz Ryd( 3p) 0.00132 0.48331 26 B 4 dxy Ryd( 3d) 0.00092 1.98069 27 B 4 dxz Ryd( 3d) 0.00008 1.70762 28 B 4 dyz Ryd( 3d) 0.00008 1.69868 29 B 4 dx2y2 Ryd( 3d) 0.00093 1.98973 30 B 4 dz2 Ryd( 3d) 0.00143 1.93891 31 N 5 S Cor( 1S) 1.99973 -14.26079 32 N 5 S Val( 2S) 1.43850 -0.67171 33 N 5 S Ryd( 3S) 0.00104 1.39031 34 N 5 S Ryd( 4S) 0.00000 3.83674 35 N 5 px Val( 2p) 1.44423 -0.27984 36 N 5 px Ryd( 3p) 0.00047 0.76242 37 N 5 py Val( 2p) 1.44427 -0.27984 38 N 5 py Ryd( 3p) 0.00047 0.76242 39 N 5 pz Val( 2p) 1.62707 -0.30105 40 N 5 pz Ryd( 3p) 0.00338 0.80007 41 N 5 dxy Ryd( 3d) 0.00027 2.37941 42 N 5 dxz Ryd( 3d) 0.00113 2.17082 43 N 5 dyz Ryd( 3d) 0.00110 2.15496 44 N 5 dx2y2 Ryd( 3d) 0.00030 2.39529 45 N 5 dz2 Ryd( 3d) 0.00004 2.30040 46 H 6 S Val( 1S) 0.56158 0.09991 47 H 6 S Ryd( 2S) 0.00110 0.55193 48 H 6 px Ryd( 2p) 0.00022 2.29966 49 H 6 py Ryd( 2p) 0.00056 2.91973 50 H 6 pz Ryd( 2p) 0.00030 2.36872 51 H 7 S Val( 1S) 0.56158 0.09991 52 H 7 S Ryd( 2S) 0.00110 0.55192 53 H 7 px Ryd( 2p) 0.00049 2.78724 54 H 7 py Ryd( 2p) 0.00029 2.42260 55 H 7 pz Ryd( 2p) 0.00031 2.37828 56 H 8 S Val( 1S) 0.56158 0.09991 57 H 8 S Ryd( 2S) 0.00110 0.55193 58 H 8 px Ryd( 2p) 0.00046 2.73249 59 H 8 py Ryd( 2p) 0.00032 2.47692 60 H 8 pz Ryd( 2p) 0.00031 2.37871 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- H 1 -0.05882 0.00000 1.05830 0.00052 1.05882 H 2 -0.05882 0.00000 1.05830 0.00052 1.05882 H 3 -0.05882 0.00000 1.05830 0.00052 1.05882 B 4 -0.17023 1.99948 3.16385 0.00690 5.17023 N 5 -0.96199 1.99973 5.95406 0.00820 7.96199 H 6 0.43623 0.00000 0.56158 0.00219 0.56377 H 7 0.43623 0.00000 0.56158 0.00219 0.56377 H 8 0.43623 0.00000 0.56158 0.00219 0.56377 ======================================================================= * Total * 0.00000 3.99921 13.97757 0.02323 18.00000 Natural Population -------------------------------------------------------- Core 3.99921 ( 99.9802% of 4) Valence 13.97757 ( 99.8398% of 14) Natural Minimal Basis 17.97677 ( 99.8710% of 18) Natural Rydberg Basis 0.02323 ( 0.1290% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- H 1 1S( 1.06) H 2 1S( 1.06) H 3 1S( 1.06) B 4 [core]2S( 0.85)2p( 2.31) N 5 [core]2S( 1.44)2p( 4.52) H 6 1S( 0.56) H 7 1S( 0.56) H 8 1S( 0.56) 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 17.95505 0.04495 2 7 0 0 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 3.99920 ( 99.980% of 4) Valence Lewis 13.95584 ( 99.685% of 14) ================== ============================ Total Lewis 17.95505 ( 99.750% of 18) ----------------------------------------------------- Valence non-Lewis 0.03575 ( 0.199% of 18) Rydberg non-Lewis 0.00920 ( 0.051% of 18) ================== ============================ Total non-Lewis 0.04495 ( 0.250% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99085) BD ( 1) H 1 - B 4 ( 53.13%) 0.7289* H 1 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 -0.0144 0.0073 -0.0081 ( 46.87%) 0.6846* B 4 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 0.7267 -0.0062 -0.3679 0.0034 0.2312 0.0154 -0.0205 0.0038 -0.0020 0.0149 -0.0157 2. (1.99085) BD ( 1) H 2 - B 4 ( 53.13%) 0.7289* H 2 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0008 -0.0163 -0.0078 ( 46.87%) 0.6846* B 4 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.0420 0.0004 0.8181 -0.0067 0.2142 0.0155 -0.0026 -0.0002 0.0032 -0.0253 -0.0158 3. (1.99085) BD ( 1) H 3 - B 4 ( 53.13%) 0.7289* H 3 s( 99.97%)p 0.00( 0.03%) 0.9998 0.0002 0.0136 0.0087 -0.0081 ( 46.87%) 0.6846* B 4 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) -0.0001 0.5309 0.0027 0.0000 -0.6848 0.0058 -0.4406 0.0040 0.2320 0.0154 0.0231 -0.0037 -0.0024 0.0104 -0.0157 4. (1.99381) BD ( 1) B 4 - N 5 ( 18.11%) 0.4255* B 4 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) 0.0001 0.3927 -0.0205 0.0003 0.0002 0.0000 -0.0130 -0.0004 -0.9176 -0.0259 0.0000 0.0000 0.0012 0.0000 0.0506 ( 81.89%) 0.9050* N 5 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 -0.0002 0.0000 0.0114 -0.0006 0.8029 -0.0435 0.0000 0.0000 -0.0001 0.0000 -0.0024 5. (1.99649) BD ( 1) N 5 - H 6 ( 72.14%) 0.8493* N 5 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.0421 -0.0008 0.8198 0.0147 0.3318 0.0043 0.0012 0.0010 -0.0196 0.0116 0.0025 ( 27.86%) 0.5279* H 6 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0016 -0.0312 -0.0044 6. (1.99649) BD ( 1) N 5 - H 7 ( 72.14%) 0.8493* N 5 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 0.7267 0.0130 -0.3662 -0.0066 0.3488 0.0046 0.0089 -0.0178 0.0090 -0.0068 0.0018 ( 27.86%) 0.5279* H 7 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 -0.0278 0.0141 -0.0051 7. (1.99649) BD ( 1) N 5 - H 8 ( 72.14%) 0.8493* N 5 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.6849 0.0123 0.4389 0.0079 -0.3495 -0.0046 0.0101 -0.0168 -0.0108 0.0048 -0.0018 ( 27.86%) 0.5279* H 8 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0262 -0.0169 0.0051 8. (1.99947) CR ( 1) B 4 s(100.00%)p 0.00( 0.00%) 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 9. (1.99973) CR ( 1) N 5 s(100.00%) 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (0.00014) RY*( 1) H 1 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 0.0311 -0.0178 -0.1390 11. (0.00001) RY*( 2) H 1 s( 0.12%)p99.99( 99.88%) 12. (0.00001) RY*( 3) H 1 s( 0.04%)p99.99( 99.96%) 13. (0.00001) RY*( 4) H 1 s( 1.94%)p50.53( 98.06%) 14. (0.00014) RY*( 1) H 2 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 -0.0018 0.0328 -0.1397 15. (0.00001) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 16. (0.00001) RY*( 3) H 2 s( 0.13%)p99.99( 99.87%) 17. (0.00001) RY*( 4) H 2 s( 1.96%)p50.02( 98.04%) 18. (0.00014) RY*( 1) H 3 s( 97.94%)p 0.02( 2.06%) -0.0007 0.9896 -0.0292 -0.0210 -0.1390 19. (0.00001) RY*( 2) H 3 s( 0.10%)p99.99( 99.90%) 20. (0.00001) RY*( 3) H 3 s( 0.05%)p99.99( 99.95%) 21. (0.00001) RY*( 4) H 3 s( 1.94%)p50.54( 98.06%) 22. (0.00100) RY*( 1) B 4 s( 0.00%)p 1.00( 92.47%)d 0.08( 7.53%) 0.0000 0.0000 0.0000 0.0000 0.0133 0.9615 0.0000 0.0024 0.0000 0.0002 0.1219 -0.2452 -0.0008 -0.0191 -0.0001 23. (0.00100) RY*( 2) B 4 s( 0.00%)p 1.00( 92.46%)d 0.08( 7.54%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0024 0.0133 0.9614 -0.0002 -0.0136 0.0193 0.0004 -0.2416 0.1288 0.0060 24. (0.00066) RY*( 3) B 4 s( 1.83%)p51.10( 93.55%)d 2.52( 4.62%) 0.0000 0.0148 -0.0554 0.1225 0.0000 0.0002 0.0007 -0.0137 0.0468 -0.9660 0.0000 -0.0001 0.0053 0.0000 0.2148 25. (0.00002) RY*( 4) B 4 s( 99.00%)p 0.00( 0.14%)d 0.01( 0.87%) 26. (0.00000) RY*( 5) B 4 s( 98.40%)p 0.02( 1.60%)d 0.00( 0.00%) 27. (0.00000) RY*( 6) B 4 s( 0.00%)p 1.00( 1.71%)d57.43( 98.29%) 28. (0.00000) RY*( 7) B 4 s( 0.00%)p 1.00( 5.92%)d15.89( 94.08%) 29. (0.00000) RY*( 8) B 4 s( 0.00%)p 1.00( 5.94%)d15.83( 94.06%) 30. (0.00000) RY*( 9) B 4 s( 0.00%)p 1.00( 1.69%)d58.13( 98.31%) 31. (0.00000) RY*(10) B 4 s( 0.75%)p 6.77( 5.07%)d99.99( 94.19%) 32. (0.00048) RY*( 1) N 5 s( 59.82%)p 0.63( 37.82%)d 0.04( 2.36%) 0.0000 -0.0191 0.7726 -0.0314 0.0000 0.0001 -0.0005 -0.0087 -0.0350 -0.6139 0.0000 0.0000 -0.0037 0.0000 -0.1536 33. (0.00032) RY*( 2) N 5 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 0.0258 0.0555 0.0002 0.0004 0.0000 0.0000 -0.2041 0.9765 0.0076 0.0320 0.0002 34. (0.00032) RY*( 3) N 5 s( 0.00%)p 1.00( 0.37%)d99.99( 99.63%) 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0004 0.0258 0.0555 -0.0004 -0.0007 -0.0326 -0.0068 0.9700 -0.2317 -0.0239 35. (0.00003) RY*( 4) N 5 s( 38.71%)p 1.58( 61.23%)d 0.00( 0.07%) 36. (0.00000) RY*( 5) N 5 s( 99.68%)p 0.00( 0.32%)d 0.00( 0.00%) 37. (0.00000) RY*( 6) N 5 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 38. (0.00000) RY*( 7) N 5 s( 0.00%)p 1.00( 99.70%)d 0.00( 0.30%) 39. (0.00000) RY*( 8) N 5 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 40. (0.00000) RY*( 9) N 5 s( 0.00%)p 1.00( 0.03%)d99.99( 99.97%) 41. (0.00000) RY*(10) N 5 s( 1.86%)p 0.31( 0.57%)d52.54( 97.57%) 42. (0.00119) RY*( 1) H 6 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0021 0.0372 -0.2948 43. (0.00022) RY*( 2) H 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9987 0.0515 -0.0005 44. (0.00021) RY*( 3) H 6 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.0069 -0.1249 0.9466 45. (0.00001) RY*( 4) H 6 s( 0.10%)p99.99( 99.90%) 46. (0.00119) RY*( 1) H 7 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 0.0370 -0.0230 -0.2939 47. (0.00022) RY*( 2) H 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.4548 0.8905 -0.0126 48. (0.00021) RY*( 3) H 7 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 -0.1236 0.0765 0.9437 49. (0.00001) RY*( 4) H 7 s( 0.10%)p99.99( 99.90%) 50. (0.00119) RY*( 1) H 8 s( 91.17%)p 0.10( 8.83%) 0.0016 0.9548 -0.0347 -0.0267 -0.2939 51. (0.00022) RY*( 2) H 8 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 -0.5439 0.8390 -0.0122 52. (0.00021) RY*( 3) H 8 s( 8.83%)p10.33( 91.17%) 0.0002 0.2971 0.1160 0.0890 0.9436 53. (0.00001) RY*( 4) H 8 s( 0.10%)p99.99( 99.90%) 54. (0.00205) BD*( 1) H 1 - B 4 ( 46.87%) 0.6846* H 1 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 0.0144 -0.0073 0.0081 ( 53.13%) -0.7289* B 4 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 -0.7267 0.0062 0.3679 -0.0034 -0.2312 -0.0154 0.0205 -0.0038 0.0020 -0.0149 0.0157 55. (0.00205) BD*( 1) H 2 - B 4 ( 46.87%) 0.6846* H 2 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0008 0.0163 0.0078 ( 53.13%) -0.7289* B 4 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.0420 -0.0004 -0.8181 0.0067 -0.2142 -0.0155 0.0026 0.0002 -0.0032 0.0253 0.0158 56. (0.00205) BD*( 1) H 3 - B 4 ( 46.87%) 0.6846* H 3 s( 99.97%)p 0.00( 0.03%) -0.9998 -0.0002 -0.0136 -0.0087 0.0081 ( 53.13%) -0.7289* B 4 s( 28.19%)p 2.54( 71.72%)d 0.00( 0.09%) 0.0001 -0.5309 -0.0027 0.0000 0.6848 -0.0058 0.4406 -0.0040 -0.2320 -0.0154 -0.0231 0.0037 0.0024 -0.0104 0.0157 57. (0.00525) BD*( 1) B 4 - N 5 ( 81.89%) 0.9050* B 4 s( 15.46%)p 5.45( 84.28%)d 0.02( 0.26%) 0.0001 0.3927 -0.0205 0.0003 0.0002 0.0000 -0.0130 -0.0004 -0.9176 -0.0259 0.0000 0.0000 0.0012 0.0000 0.0506 ( 18.11%) -0.4255* N 5 s( 35.33%)p 1.83( 64.67%)d 0.00( 0.00%) 0.0001 0.5942 0.0161 0.0003 -0.0002 0.0000 0.0114 -0.0006 0.8029 -0.0435 0.0000 0.0000 -0.0001 0.0000 -0.0024 58. (0.00811) BD*( 1) N 5 - H 6 ( 27.86%) 0.5279* N 5 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 0.0421 0.0008 -0.8198 -0.0147 -0.3318 -0.0043 -0.0012 -0.0010 0.0196 -0.0116 -0.0025 ( 72.14%) -0.8493* H 6 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 -0.0016 0.0312 0.0044 59. (0.00811) BD*( 1) N 5 - H 7 ( 27.86%) 0.5279* N 5 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 0.4640 -0.0081 -0.0001 -0.7267 -0.0130 0.3662 0.0066 -0.3488 -0.0046 -0.0089 0.0178 -0.0090 0.0068 -0.0018 ( 72.14%) -0.8493* H 7 s( 99.90%)p 0.00( 0.10%) 0.9995 -0.0016 0.0278 -0.0141 0.0051 60. (0.00811) BD*( 1) N 5 - H 8 ( 27.86%) 0.5279* N 5 s( 21.54%)p 3.64( 78.41%)d 0.00( 0.05%) 0.0000 -0.4640 0.0081 0.0001 -0.6849 -0.0123 -0.4389 -0.0079 0.3495 0.0046 -0.0101 0.0168 0.0108 -0.0048 0.0018 ( 72.14%) -0.8493* H 8 s( 99.90%)p 0.00( 0.10%) -0.9995 0.0016 0.0262 0.0169 -0.0051 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 4 104.9 153.1 -- -- -- 73.0 333.2 2.0 2. BD ( 1) H 2 - B 4 103.8 272.9 -- -- -- 74.2 92.9 2.0 3. BD ( 1) H 3 - B 4 105.0 32.8 -- -- -- 73.0 212.7 2.0 5. BD ( 1) N 5 - H 6 110.2 272.9 111.9 272.9 1.7 -- -- -- 6. BD ( 1) N 5 - H 7 111.4 153.2 113.1 153.3 1.7 -- -- -- 7. BD ( 1) N 5 - H 8 111.5 32.7 113.2 32.7 1.7 -- -- -- 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 4 / 57. BD*( 1) B 4 - N 5 0.54 0.61 0.016 1. BD ( 1) H 1 - B 4 / 59. BD*( 1) N 5 - H 7 2.15 0.76 0.036 2. BD ( 1) H 2 - B 4 / 57. BD*( 1) B 4 - N 5 0.54 0.61 0.016 2. BD ( 1) H 2 - B 4 / 58. BD*( 1) N 5 - H 6 2.15 0.76 0.036 3. BD ( 1) H 3 - B 4 / 57. BD*( 1) B 4 - N 5 0.54 0.61 0.016 3. BD ( 1) H 3 - B 4 / 60. BD*( 1) N 5 - H 8 2.15 0.76 0.036 4. BD ( 1) B 4 - N 5 / 42. RY*( 1) H 6 0.73 1.32 0.028 4. BD ( 1) B 4 - N 5 / 46. RY*( 1) H 7 0.73 1.32 0.028 4. BD ( 1) B 4 - N 5 / 50. RY*( 1) H 8 0.73 1.32 0.028 4. BD ( 1) B 4 - N 5 / 58. BD*( 1) N 5 - H 6 1.47 1.02 0.034 4. BD ( 1) B 4 - N 5 / 59. BD*( 1) N 5 - H 7 1.47 1.02 0.034 4. BD ( 1) B 4 - N 5 / 60. BD*( 1) N 5 - H 8 1.47 1.02 0.034 5. BD ( 1) N 5 - H 6 / 23. RY*( 2) B 4 0.52 1.22 0.023 5. BD ( 1) N 5 - H 6 / 57. BD*( 1) B 4 - N 5 0.80 0.94 0.025 6. BD ( 1) N 5 - H 7 / 57. BD*( 1) B 4 - N 5 0.80 0.94 0.025 7. BD ( 1) N 5 - H 8 / 57. BD*( 1) B 4 - N 5 0.80 0.94 0.025 8. CR ( 1) B 4 / 57. BD*( 1) B 4 - N 5 1.02 6.86 0.075 9. CR ( 1) N 5 / 24. RY*( 3) B 4 0.91 14.87 0.104 9. CR ( 1) N 5 / 57. BD*( 1) B 4 - N 5 0.51 14.53 0.077 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H6BN) 1. BD ( 1) H 1 - B 4 1.99085 -0.33992 59(v),57(g) 2. BD ( 1) H 2 - B 4 1.99085 -0.33992 58(v),57(g) 3. BD ( 1) H 3 - B 4 1.99085 -0.33992 60(v),57(g) 4. BD ( 1) B 4 - N 5 1.99381 -0.59762 58(g),59(g),60(g),42(v) 46(v),50(v) 5. BD ( 1) N 5 - H 6 1.99649 -0.67478 57(g),23(v) 6. BD ( 1) N 5 - H 7 1.99649 -0.67479 57(g) 7. BD ( 1) N 5 - H 8 1.99649 -0.67479 57(g) 8. CR ( 1) B 4 1.99947 -6.58899 57(g) 9. CR ( 1) N 5 1.99973 -14.26066 24(v),57(g) 10. RY*( 1) H 1 0.00014 0.83263 11. RY*( 2) H 1 0.00001 2.78795 12. RY*( 3) H 1 0.00001 2.44855 13. RY*( 4) H 1 0.00001 2.30305 14. RY*( 1) H 2 0.00014 0.83263 15. RY*( 2) H 2 0.00001 2.33333 16. RY*( 3) H 2 0.00001 2.90963 17. RY*( 4) H 2 0.00001 2.29659 18. RY*( 1) H 3 0.00014 0.83264 19. RY*( 2) H 3 0.00001 2.73691 20. RY*( 3) H 3 0.00001 2.49930 21. RY*( 4) H 3 0.00001 2.30333 22. RY*( 1) B 4 0.00100 0.54794 23. RY*( 2) B 4 0.00100 0.54795 24. RY*( 3) B 4 0.00066 0.60751 25. RY*( 4) B 4 0.00002 0.82441 26. RY*( 5) B 4 0.00000 3.51432 27. RY*( 6) B 4 0.00000 1.94961 28. RY*( 7) B 4 0.00000 1.63394 29. RY*( 8) B 4 0.00000 1.63477 30. RY*( 9) B 4 0.00000 1.94885 31. RY*( 10) B 4 0.00000 1.83595 32. RY*( 1) N 5 0.00048 1.25744 33. RY*( 2) N 5 0.00032 2.28918 34. RY*( 3) N 5 0.00032 2.28917 35. RY*( 4) N 5 0.00003 0.95555 36. RY*( 5) N 5 0.00000 3.82303 37. RY*( 6) N 5 0.00000 2.25299 38. RY*( 7) N 5 0.00000 0.76429 39. RY*( 8) N 5 0.00000 0.76596 40. RY*( 9) N 5 0.00000 2.25133 41. RY*( 10) N 5 0.00000 2.29860 42. RY*( 1) H 6 0.00119 0.72009 43. RY*( 2) H 6 0.00022 2.29803 44. RY*( 3) H 6 0.00021 2.15140 45. RY*( 4) H 6 0.00001 2.96040 46. RY*( 1) H 7 0.00119 0.72008 47. RY*( 2) H 7 0.00022 2.29803 48. RY*( 3) H 7 0.00021 2.15141 49. RY*( 4) H 7 0.00001 2.96040 50. RY*( 1) H 8 0.00119 0.72008 51. RY*( 2) H 8 0.00022 2.29803 52. RY*( 3) H 8 0.00021 2.15140 53. RY*( 4) H 8 0.00001 2.96040 54. BD*( 1) H 1 - B 4 0.00205 0.48727 55. BD*( 1) H 2 - B 4 0.00205 0.48727 56. BD*( 1) H 3 - B 4 0.00205 0.48727 57. BD*( 1) B 4 - N 5 0.00525 0.26732 58. BD*( 1) N 5 - H 6 0.00811 0.41828 59. BD*( 1) N 5 - H 7 0.00811 0.41828 60. BD*( 1) N 5 - H 8 0.00811 0.41828 ------------------------------- Total Lewis 17.95505 ( 99.7503%) Valence non-Lewis 0.03575 ( 0.1986%) Rydberg non-Lewis 0.00920 ( 0.0511%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 0.00000 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0003 0.0010 0.0010 8.0372 12.6717 24.1905 Low frequencies --- 263.4702 631.3630 638.1909 Diagonal vibrational polarizability: 2.5468780 2.5466343 5.0335255 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 -- 263.4672 631.3629 638.1907 Red. masses -- 1.0078 5.0015 1.0452 Frc consts -- 0.0412 1.1746 0.2508 IR Inten -- 0.0000 14.1034 3.5672 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 -0.32 0.00 0.03 -0.01 0.29 0.09 -0.06 -0.46 2 1 0.36 0.02 0.00 0.00 0.04 0.28 0.13 -0.05 0.25 3 1 -0.20 0.31 -0.01 -0.03 -0.01 0.29 0.11 -0.09 0.20 4 5 0.00 0.00 0.00 0.00 0.01 0.48 -0.03 0.01 0.00 5 7 0.00 0.00 0.00 0.00 -0.01 -0.36 -0.04 0.02 0.00 6 1 0.45 0.02 0.00 0.00 0.00 -0.37 0.18 -0.08 0.33 7 1 -0.20 -0.40 0.01 0.00 0.00 -0.36 0.15 -0.10 -0.58 8 1 -0.24 0.38 -0.01 0.00 -0.01 -0.36 0.17 -0.11 0.26 4 5 6 A A A Frequencies -- 639.3197 1068.6128 1069.1683 Red. masses -- 1.0452 1.3342 1.3346 Frc consts -- 0.2517 0.8976 0.8989 IR Inten -- 3.5680 40.5152 40.5607 Atom AN X Y Z X Y Z X Y Z 1 1 0.08 0.13 -0.03 -0.05 0.00 0.62 -0.07 -0.15 -0.09 2 1 0.08 0.09 -0.38 -0.16 0.00 -0.23 -0.06 -0.03 0.59 3 1 0.04 0.12 0.41 -0.09 0.09 -0.39 0.03 -0.11 -0.49 4 5 -0.01 -0.03 0.00 0.13 -0.04 0.00 0.04 0.13 0.00 5 7 -0.02 -0.04 0.00 -0.10 0.03 0.00 -0.03 -0.10 0.00 6 1 0.11 0.14 -0.49 0.12 -0.02 0.16 0.04 0.06 -0.42 7 1 0.11 0.18 -0.04 0.07 -0.02 -0.44 0.05 0.12 0.07 8 1 0.08 0.17 0.52 0.09 -0.06 0.28 0.00 0.10 0.35 7 8 9 A A A Frequencies -- 1196.3012 1203.2395 1203.6144 Red. masses -- 1.1449 1.0606 1.0610 Frc consts -- 0.9654 0.9047 0.9056 IR Inten -- 108.8649 3.4654 3.6802 Atom AN X Y Z X Y Z X Y Z 1 1 -0.17 0.07 0.55 0.27 0.65 0.10 -0.23 -0.19 0.24 2 1 0.03 -0.16 0.54 0.59 -0.05 0.18 0.46 0.13 -0.24 3 1 0.16 0.07 0.55 -0.17 0.02 -0.28 0.38 -0.64 -0.06 4 5 0.00 0.00 -0.11 -0.05 -0.05 0.00 -0.05 0.05 0.00 5 7 0.00 0.00 -0.02 -0.01 -0.01 0.00 -0.01 0.01 0.00 6 1 0.00 0.00 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.02 7 1 0.00 0.00 -0.02 -0.01 -0.01 -0.01 0.00 0.01 -0.02 8 1 0.00 0.00 -0.02 0.00 0.00 0.02 -0.01 0.01 0.00 10 11 12 A A A Frequencies -- 1329.6184 1676.2843 1676.4199 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2283 1.7474 1.7478 IR Inten -- 113.6601 27.5218 27.5455 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 2 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 3 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 4 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 5 7 0.00 0.00 0.11 -0.04 -0.05 0.00 -0.05 0.04 0.00 6 1 -0.01 0.20 -0.54 0.52 -0.08 0.21 0.54 0.13 -0.20 7 1 0.19 -0.10 -0.53 0.30 0.66 0.06 -0.21 -0.09 0.28 8 1 -0.18 -0.12 -0.53 -0.24 0.10 -0.28 0.35 -0.63 -0.07 13 14 15 A A A Frequencies -- 2472.4631 2532.8282 2532.9340 Red. masses -- 1.0218 1.1177 1.1176 Frc consts -- 3.6801 4.2245 4.2247 IR Inten -- 67.0901 231.1702 231.1213 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 -0.25 0.15 0.66 -0.34 0.21 -0.22 0.10 -0.07 2 1 -0.03 0.56 0.14 -0.01 -0.16 -0.04 -0.04 0.77 0.20 3 1 -0.47 -0.30 0.15 0.48 0.32 -0.16 0.44 0.27 -0.15 4 5 0.00 0.00 -0.04 -0.10 0.02 0.00 -0.02 -0.10 0.00 5 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.01 7 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 16 17 18 A A A Frequencies -- 3463.9716 3580.8002 3580.8566 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2607 8.2501 8.2505 IR Inten -- 2.5150 27.8838 27.8810 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 2 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 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 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 7 0.00 0.00 -0.04 -0.05 0.07 0.00 0.07 0.05 0.00 6 1 -0.03 0.55 0.17 0.02 -0.64 -0.23 0.04 -0.42 -0.15 7 1 0.49 -0.25 0.18 0.61 -0.30 0.26 -0.30 0.17 -0.13 8 1 -0.46 -0.30 0.18 0.03 0.04 -0.02 -0.64 -0.41 0.29 ------------------- - 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 5 and mass 11.00931 Atom 5 has atomic number 7 and mass 14.00307 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55723 103.15899 103.15904 X -0.00020 0.00000 1.00000 Y 0.01420 0.99990 0.00000 Z 0.99990 -0.01420 0.00020 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52702 0.83961 0.83961 Rotational constants (GHZ): 73.49123 17.49475 17.49475 Zero-point vibrational energy 183982.4 (Joules/Mol) 43.97284 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 379.07 908.39 918.21 919.84 1537.49 (Kelvin) 1538.29 1721.21 1731.19 1731.73 1913.02 2411.80 2411.99 3557.32 3644.17 3644.32 4983.88 5151.97 5152.05 Zero-point correction= 0.070075 (Hartree/Particle) Thermal correction to Energy= 0.073920 Thermal correction to Enthalpy= 0.074864 Thermal correction to Gibbs Free Energy= 0.046574 Sum of electronic and zero-point Energies= -83.154615 Sum of electronic and thermal Energies= -83.150770 Sum of electronic and thermal Enthalpies= -83.149826 Sum of electronic and thermal Free Energies= -83.178117 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.386 12.016 59.543 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.608 6.054 3.113 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.378186D-21 -21.422295 -49.326657 Total V=0 0.645633D+11 10.809986 24.890913 Vib (Bot) 0.960547D-32 -32.017481 -73.722975 Vib (Bot) 1 0.735950D+00 -0.133152 -0.306593 Vib (V=0) 0.163983D+01 0.214799 0.494594 Vib (V=0) 1 0.138973D+01 0.142931 0.329111 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578686D+04 3.762443 8.663346 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000038048 0.000009463 -0.000011788 2 1 -0.000039117 -0.000015237 0.000004634 3 1 -0.000042086 0.000010673 0.000015733 4 5 0.000253316 -0.000009171 -0.000010271 5 7 -0.000016080 0.000008485 0.000007670 6 1 -0.000044630 0.000005763 -0.000000694 7 1 -0.000040044 -0.000007805 0.000001325 8 1 -0.000033311 -0.000002170 -0.000006610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000253316 RMS 0.000055973 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 --- 0.00265 0.01753 0.01760 0.04243 0.05832 Eigenvalues --- 0.05833 0.08902 0.08904 0.12355 0.14022 Eigenvalues --- 0.14026 0.19808 0.30427 0.50897 0.50903 Eigenvalues --- 0.61221 0.94756 0.94763 Angle between quadratic step and forces= 51.53 degrees. Linear search not attempted -- first point. TrRot= 0.000150 -0.000010 -0.000006 0.000000 -0.000001 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34589 -0.00004 0.00000 0.00006 0.00021 -2.34568 Y1 1.03409 0.00001 0.00000 -0.00049 -0.00050 1.03359 Z1 -1.95600 -0.00001 0.00000 -0.00009 -0.00009 -1.95609 X2 -2.34590 -0.00004 0.00000 -0.00006 0.00009 -2.34581 Y2 -2.21099 -0.00002 0.00000 0.00019 0.00018 -2.21081 Z2 0.08246 0.00000 0.00000 0.00062 0.00062 0.08307 X3 -2.34589 -0.00004 0.00000 0.00008 0.00023 -2.34566 Y3 1.17691 0.00001 0.00000 0.00041 0.00040 1.17730 Z3 1.87354 0.00002 0.00000 -0.00044 -0.00045 1.87309 X4 -1.77109 0.00025 0.00000 0.00129 0.00144 -1.76965 Y4 0.00000 -0.00001 0.00000 -0.00003 -0.00004 -0.00005 Z4 0.00000 -0.00001 0.00000 -0.00003 -0.00003 -0.00003 X5 1.38204 -0.00002 0.00000 -0.00024 -0.00009 1.38195 Y5 0.00000 0.00001 0.00000 -0.00002 -0.00003 -0.00003 Z5 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 X6 2.07293 -0.00004 0.00000 -0.00092 -0.00077 2.07215 Y6 1.79512 0.00001 0.00000 0.00022 0.00021 1.79533 Z6 -0.06696 0.00000 0.00000 0.00066 0.00066 -0.06631 X7 2.07295 -0.00004 0.00000 -0.00077 -0.00062 2.07233 Y7 -0.83956 -0.00001 0.00000 -0.00070 -0.00071 -0.84027 Z7 1.58809 0.00000 0.00000 -0.00018 -0.00019 1.58791 X8 2.07295 -0.00003 0.00000 -0.00063 -0.00048 2.07247 Y8 -0.95554 0.00000 0.00000 0.00051 0.00050 -0.95504 Z8 -1.52113 -0.00001 0.00000 -0.00049 -0.00050 -1.52163 Item Value Threshold Converged? Maximum Force 0.000253 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.001437 0.001800 YES RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-2.110594D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-045|Freq|RB3LYP|6-31G(d,p)|B1H6N1|BD817 |02-May-2019|0||# freq b3lyp/6-31g(d,p) pop=(nbo,full) geom=connectivi ty||Title Card Required||0,1|H,-1.241391,0.547217,-1.035069|H,-1.24139 5,-1.170005,0.043634|H,-1.24139,0.622793,0.991436|B,-0.937219,-0.00000 2,0.|N,0.731344,-0.000001,0.|H,1.096946,0.949936,-0.035436|H,1.09696,- 0.444276,0.840383|H,1.096957,-0.505652,-0.804949||Version=EM64W-G09Rev D.01|State=1-A|HF=-83.2246905|RMSD=6.517e-009|RMSF=5.597e-005|ZeroPoin t=0.0700752|Thermal=0.07392|Dipole=2.1884766,0.0000052,0.0000063|Dipol eDeriv=-0.1964571,-0.0065721,0.0124232,0.0411002,-0.17019,0.1241153,-0 .0777302,0.1240968,-0.3393637,-0.1965227,0.0139643,-0.0005455,-0.08792 93,-0.4045367,0.0111854,0.0032591,0.011213,-0.1049616,-0.196459,-0.007 478,-0.0118626,0.046765,-0.1895338,-0.1353147,0.074461,-0.1353154,-0.3 199781,0.7846488,0.0001258,-0.0000027,0.0000771,0.399553,0.000026,-0.0 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05,0.30565311||0.00003805,-0.00000946,0.00001179,0.00003912,0.00001524 ,-0.00000463,0.00004209,-0.00001067,-0.00001573,-0.00025332,0.00000917 ,0.00001027,0.00001608,-0.00000849,-0.00000767,0.00004463,-0.00000576, 0.00000069,0.00004004,0.00000781,-0.00000133,0.00003331,0.00000217,0.0 0000661|||@ In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 13:49:16 2019.