Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8880. 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 21-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\dk2016\Desktop\2ndYearSummerLab\danielkirrane_nh3bh3_o pt_freq.chk Default route: MaxDisk=10GB -------------------------------------------------- # freq b3lyp/6-31g(d,p) geom=connectivity pop=full -------------------------------------------------- 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=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; ----------------------------------------- NH3BH3 B3LYP 6-31G optimisation frequency ----------------------------------------- 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 -0.012640 2 1 0 -1.241748 0.574513 1.020362 3 1 0 -1.241750 0.596406 -1.007721 4 1 0 1.096789 0.950708 0.010260 5 1 0 1.096802 -0.484235 0.818201 6 1 0 1.096800 -0.466463 -0.828462 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 2.028204 2.028201 0.000000 4 H 3.157627 2.574992 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 1.646759 7 B 1.210041 1.210041 1.210041 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 2.244874 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 -0.009313 1.146972 1.263934 2 1 0 -1.008728 -0.617586 1.230527 3 1 0 1.019403 -0.600658 1.230111 4 1 0 0.007532 -0.929573 -1.114780 5 1 0 -0.827718 0.489382 -1.087336 6 1 0 0.818983 0.503130 -1.087674 7 5 0 0.000343 -0.017921 0.936627 8 7 0 -0.000268 0.013991 -0.731131 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4686284 17.4993017 17.4992914 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 40.4349882261 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.41D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2587155. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246894672 A.U. after 11 cycles NFock= 11 Conv=0.62D-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 1.21D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 8.04D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.40D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 6.30D-06. 5 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-07. InvSVY: IOpt=1 It= 1 EMax= 4.00D-15 Solved reduced A of dimension 125 with 27 vectors. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 Alpha virt. eigenvalues -- 0.02812 0.10580 0.10580 0.18568 0.22063 Alpha virt. eigenvalues -- 0.22064 0.24956 0.45500 0.45500 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65294 0.66862 0.78872 0.80133 Alpha virt. eigenvalues -- 0.80133 0.88737 0.95655 0.95655 0.99942 Alpha virt. eigenvalues -- 1.18498 1.18498 1.44147 1.54901 1.54901 Alpha virt. eigenvalues -- 1.66068 1.76070 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18092 2.18092 2.27028 2.27028 2.29435 Alpha virt. eigenvalues -- 2.44309 2.44310 2.44799 2.69152 2.69152 Alpha virt. eigenvalues -- 2.72447 2.90641 2.90642 3.04019 3.16338 Alpha virt. eigenvalues -- 3.21877 3.21877 3.40167 3.40167 3.63707 Alpha virt. eigenvalues -- 4.11335 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41343 -6.67465 -0.94739 -0.54784 -0.54784 1 1 H 1S 0.00004 -0.00063 0.00783 0.00107 0.02015 2 2S 0.00008 0.00507 0.00792 0.00102 0.01932 3 3PX 0.00000 0.00000 0.00001 0.00091 -0.00004 4 3PY -0.00001 -0.00029 -0.00132 -0.00002 -0.00043 5 3PZ 0.00002 -0.00010 -0.00086 -0.00003 -0.00060 6 2 H 1S 0.00004 -0.00063 0.00783 -0.01799 -0.00916 7 2S 0.00008 0.00507 0.00792 -0.01724 -0.00877 8 3PX 0.00001 0.00026 0.00116 -0.00013 -0.00059 9 3PY 0.00001 0.00015 0.00070 -0.00057 0.00059 10 3PZ 0.00002 -0.00009 -0.00082 0.00052 0.00028 11 3 H 1S 0.00004 -0.00063 0.00783 0.01692 -0.01100 12 2S 0.00008 0.00507 0.00792 0.01622 -0.01055 13 3PX -0.00001 -0.00026 -0.00117 -0.00008 0.00059 14 3PY 0.00001 0.00015 0.00068 0.00062 0.00054 15 3PZ 0.00002 -0.00009 -0.00082 -0.00049 0.00033 16 4 H 1S 0.00022 0.00012 0.13830 -0.01449 -0.27364 17 2S -0.00040 0.00134 0.01201 -0.00817 -0.15437 18 3PX 0.00000 0.00000 -0.00015 0.01216 -0.00057 19 3PY -0.00008 0.00013 0.01836 -0.00039 -0.00922 20 3PZ -0.00003 0.00023 0.00563 -0.00036 -0.00671 21 5 H 1S 0.00022 0.00012 0.13830 -0.22974 0.14937 22 2S -0.00040 0.00134 0.01201 -0.12960 0.08426 23 3PX -0.00007 0.00011 0.01607 -0.00356 0.00947 24 3PY 0.00004 -0.00007 -0.00920 0.00974 0.00630 25 3PZ -0.00003 0.00023 0.00510 -0.00530 0.00368 26 6 H 1S 0.00022 0.00012 0.13830 0.24423 0.12428 27 2S -0.00040 0.00134 0.01201 0.13778 0.07011 28 3PX 0.00007 -0.00011 -0.01591 -0.00438 -0.00916 29 3PY 0.00004 -0.00007 -0.00946 -0.00910 0.00714 30 3PZ -0.00003 0.00023 0.00511 0.00566 0.00311 31 7 B 1S -0.00001 0.99298 -0.02704 0.00000 0.00000 32 2S -0.00017 0.05630 0.03784 0.00000 0.00000 33 2PX 0.00000 0.00000 -0.00002 0.04733 -0.00290 34 2PY 0.00000 0.00003 0.00079 0.00290 0.04732 35 2PZ -0.00021 -0.00146 -0.04151 0.00004 0.00091 36 3S -0.00073 -0.02600 -0.01980 0.00000 -0.00001 37 3PX 0.00000 0.00000 0.00000 -0.00181 0.00011 38 3PY 0.00000 -0.00003 -0.00018 -0.00011 -0.00180 39 3PZ 0.00024 0.00134 0.00934 0.00000 -0.00003 40 4XX 0.00000 -0.00921 -0.00343 -0.00003 -0.00079 41 4YY 0.00000 -0.00921 -0.00342 0.00004 0.00103 42 4ZZ 0.00046 -0.00924 0.01343 -0.00001 -0.00024 43 4XY 0.00000 0.00000 0.00000 -0.00077 0.00002 44 4XZ 0.00000 0.00000 0.00001 -0.00730 0.00045 45 4YZ -0.00001 0.00000 -0.00037 -0.00045 -0.00726 46 8 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 47 2S 0.03475 0.00002 0.42801 0.00000 0.00000 48 2PX 0.00000 0.00000 -0.00002 0.49390 -0.03028 49 2PY 0.00002 0.00001 0.00122 0.03028 0.49381 50 2PZ -0.00085 -0.00036 -0.06393 0.00040 0.00945 51 3S 0.00450 0.00152 0.43480 0.00000 0.00000 52 3PX 0.00000 0.00000 -0.00001 0.25263 -0.01549 53 3PY -0.00001 -0.00003 0.00040 0.01549 0.25258 54 3PZ 0.00033 0.00170 -0.02085 0.00020 0.00483 55 4XX -0.00828 -0.00020 -0.00880 0.00044 0.01242 56 4YY -0.00828 -0.00020 -0.00880 -0.00041 -0.01177 57 4ZZ -0.00847 -0.00058 -0.00782 -0.00003 -0.00065 58 4XY 0.00000 0.00000 0.00000 0.01471 -0.00055 59 4XZ 0.00000 0.00000 0.00000 -0.01914 0.00117 60 4YZ 0.00000 0.00001 -0.00002 -0.00121 -0.01968 6 7 8 9 10 O O O O V Eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26699 0.02812 1 1 H 1S 0.10019 -0.13724 0.26489 -0.06121 0.01760 2 2S 0.07595 -0.14668 0.30994 -0.07163 -0.10497 3 3PX 0.00006 -0.00005 0.00126 0.00527 0.00002 4 3PY -0.00726 0.00600 -0.00534 0.00128 -0.00176 5 3PZ -0.00309 -0.00054 -0.00493 0.00114 0.00456 6 2 H 1S 0.10019 -0.13724 -0.18546 -0.19879 0.01760 7 2S 0.07595 -0.14668 -0.21700 -0.23261 -0.10497 8 3PX 0.00630 -0.00516 -0.00529 -0.00164 0.00144 9 3PY 0.00377 -0.00302 0.00142 -0.00533 0.00076 10 3PZ -0.00288 -0.00071 0.00341 0.00352 0.00461 11 3 H 1S 0.10019 -0.13725 -0.07943 0.26001 0.01760 12 2S 0.07595 -0.14668 -0.09294 0.30423 -0.10497 13 3PX -0.00637 0.00521 0.00398 -0.00387 -0.00145 14 3PY 0.00366 -0.00294 0.00368 0.00410 0.00073 15 3PZ -0.00288 -0.00071 0.00152 -0.00466 0.00461 16 4 H 1S -0.06602 -0.04112 0.06455 -0.01492 -0.06482 17 2S -0.03296 -0.06123 0.06793 -0.01570 -0.84306 18 3PX 0.00005 0.00003 -0.00040 -0.00167 -0.00010 19 3PY -0.00628 -0.00313 0.00111 -0.00027 0.01186 20 3PZ 0.00807 0.00989 -0.00218 0.00050 0.00264 21 5 H 1S -0.06601 -0.04112 -0.01936 0.06336 -0.06482 22 2S -0.03295 -0.06123 -0.02037 0.06668 -0.84307 23 3PX -0.00533 -0.00255 -0.00109 0.00067 0.01036 24 3PY 0.00286 0.00126 -0.00129 -0.00091 -0.00591 25 3PZ 0.00825 0.00998 0.00064 -0.00218 0.00230 26 6 H 1S -0.06601 -0.04112 -0.04519 -0.04844 -0.06482 27 2S -0.03295 -0.06123 -0.04756 -0.05098 -0.84306 28 3PX 0.00528 0.00253 0.00128 0.00010 -0.01026 29 3PY 0.00295 0.00130 -0.00073 0.00139 -0.00608 30 3PZ 0.00825 0.00998 0.00153 0.00168 0.00230 31 7 B 1S -0.16043 0.09551 0.00000 0.00000 -0.01378 32 2S 0.24181 -0.16417 0.00000 0.00000 0.01916 33 2PX -0.00003 -0.00009 0.08124 0.36543 0.00004 34 2PY 0.00142 0.00449 0.36536 -0.08123 -0.00226 35 2PZ -0.07406 -0.23489 0.00696 -0.00169 0.11809 36 3S 0.15364 -0.13997 0.00000 0.00000 0.21157 37 3PX 0.00000 -0.00002 0.03413 0.15353 0.00008 38 3PY 0.00024 0.00096 0.15350 -0.03412 -0.00428 39 3PZ -0.01271 -0.04995 0.00292 -0.00071 0.22363 40 4XX -0.00312 -0.01772 -0.02037 0.00507 -0.00123 41 4YY -0.00311 -0.01770 0.02017 -0.00502 -0.00123 42 4ZZ 0.01027 0.03162 0.00020 -0.00005 -0.00569 43 4XY 0.00000 0.00000 -0.00587 -0.02363 0.00000 44 4XZ 0.00001 0.00002 0.00119 0.00537 0.00000 45 4YZ -0.00029 -0.00109 0.00627 -0.00140 0.00010 46 8 N 1S -0.01264 -0.05033 0.00000 0.00000 -0.13142 47 2S 0.02581 0.12067 0.00000 0.00000 0.19938 48 2PX 0.00014 0.00014 -0.01560 -0.07017 -0.00006 49 2PY -0.00747 -0.00727 -0.07016 0.01560 0.00307 50 2PZ 0.39108 0.37999 -0.00133 0.00032 -0.16049 51 3S 0.05279 0.22895 0.00000 0.00000 1.77328 52 3PX 0.00009 0.00009 -0.00506 -0.02277 -0.00011 53 3PY -0.00471 -0.00489 -0.02276 0.00506 0.00576 54 3PZ 0.24647 0.25598 -0.00043 0.00011 -0.30128 55 4XX -0.00144 0.00033 -0.00537 0.00135 -0.04114 56 4YY -0.00143 0.00033 0.00486 -0.00122 -0.04114 57 4ZZ 0.00291 -0.01054 0.00051 -0.00012 -0.02854 58 4XY 0.00000 0.00000 -0.00160 -0.00650 0.00000 59 4XZ 0.00000 0.00000 0.00342 0.01536 0.00001 60 4YZ -0.00010 0.00024 0.01559 -0.00347 -0.00028 11 12 13 14 15 V V V V V Eigenvalues -- 0.10580 0.10580 0.18568 0.22063 0.22064 1 1 H 1S -0.00716 0.00140 -0.04528 -0.10346 0.01229 2 2S 0.02674 -0.00525 -0.31447 -1.88112 0.22343 3 3PX 0.00042 0.00211 0.00004 0.00203 0.01712 4 3PY -0.00033 0.00008 -0.00416 -0.00002 0.00015 5 3PZ -0.00352 0.00069 0.01314 -0.00017 0.00002 6 2 H 1S 0.00236 -0.00690 -0.04528 0.06237 0.08345 7 2S -0.00883 0.02577 -0.31445 1.13421 1.51743 8 3PX 0.00092 0.00069 0.00337 -0.00703 0.00521 9 3PY -0.00184 -0.00034 0.00173 0.01189 -0.00891 10 3PZ 0.00112 -0.00339 0.01325 0.00033 -0.00003 11 3 H 1S 0.00480 0.00550 -0.04528 0.04109 -0.09574 12 2S -0.01791 -0.02053 -0.31442 0.74719 -1.74092 13 3PX -0.00056 0.00097 -0.00340 0.00782 0.00332 14 3PY -0.00159 0.00103 0.00167 0.01378 0.00594 15 3PZ 0.00232 0.00272 0.01325 0.00033 -0.00005 16 4 H 1S 0.13617 -0.02672 0.04232 0.05403 -0.00642 17 2S 1.54242 -0.30263 0.43320 0.10258 -0.01218 18 3PX -0.00154 -0.00802 0.00002 -0.00017 -0.00142 19 3PY -0.00445 0.00080 -0.00213 -0.00063 0.00006 20 3PZ -0.00569 0.00112 0.00395 -0.01836 0.00218 21 5 H 1S -0.09122 -0.10456 0.04232 -0.02146 0.05000 22 2S -1.03330 -1.18446 0.43321 -0.04074 0.09492 23 3PX 0.00568 0.00039 -0.00178 -0.00030 -0.00108 24 3PY 0.00378 -0.00647 0.00093 -0.00147 0.00028 25 3PZ 0.00383 0.00418 0.00401 0.00726 -0.01698 26 6 H 1S -0.04495 0.13128 0.04232 -0.03257 -0.04358 27 2S -0.50912 1.48710 0.43322 -0.06184 -0.08274 28 3PX -0.00521 0.00243 0.00177 0.00007 -0.00111 29 3PY 0.00586 0.00460 0.00096 -0.00150 0.00005 30 3PZ 0.00197 -0.00532 0.00401 0.01104 0.01480 31 7 B 1S 0.00000 0.00000 0.03311 0.00001 0.00000 32 2S 0.00000 0.00000 -0.02364 -0.00001 0.00000 33 2PX -0.00651 -0.03179 0.00013 0.03321 0.30100 34 2PY 0.03178 -0.00651 -0.00690 0.30095 -0.03320 35 2PZ 0.00062 -0.00011 0.36088 0.00575 -0.00074 36 3S -0.00001 0.00000 -0.16973 -0.00022 0.00004 37 3PX 0.02819 0.13759 0.00048 0.20764 1.88201 38 3PY -0.13758 0.02819 -0.02606 1.88167 -0.20759 39 3PZ -0.00264 0.00049 1.36253 0.03593 -0.00465 40 4XX -0.00407 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43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00007 0.00018 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 0.00000 -0.00035 -0.00007 47 2S 0.02709 -0.00263 0.00000 0.00433 0.00092 48 2PX 0.00001 0.00000 0.00181 0.00000 0.00000 49 2PY 0.08364 0.02916 0.00000 0.00280 0.00122 50 2PZ 0.01292 0.00565 0.00000 0.00181 0.00093 51 3S 0.03828 -0.01480 0.00000 0.00274 0.00083 52 3PX 0.00000 0.00000 0.00150 0.00000 0.00000 53 3PY 0.07208 0.04014 0.00000 0.00014 0.00038 54 3PZ 0.01293 0.01006 0.00000 0.00061 0.00171 55 4XX -0.00140 -0.00180 0.00000 -0.00007 -0.00001 56 4YY 0.00222 0.00185 0.00000 -0.00002 0.00001 57 4ZZ -0.00025 0.00046 0.00000 -0.00005 0.00001 58 4XY 0.00000 0.00000 -0.00012 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00007 0.00000 0.00000 60 4YZ 0.00287 0.00038 0.00000 0.00010 -0.00003 21 22 23 24 25 21 5 H 1S 0.20931 22 2S 0.07022 0.06748 23 3PX 0.00000 0.00000 0.00079 24 3PY 0.00000 0.00000 0.00000 0.00046 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 26 6 H 1S -0.00092 -0.00633 0.00022 0.00000 0.00000 27 2S -0.00633 -0.00861 0.00017 0.00000 0.00000 28 3PX 0.00023 0.00017 0.00003 0.00000 0.00000 29 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 7 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S -0.00011 0.00067 0.00000 0.00000 0.00002 33 2PX -0.00024 -0.00187 0.00000 0.00000 0.00003 34 2PY -0.00008 -0.00067 0.00000 0.00000 0.00001 35 2PZ -0.00049 -0.00451 -0.00001 0.00000 0.00017 36 3S -0.00121 0.00178 -0.00003 -0.00001 -0.00002 37 3PX -0.00151 -0.00337 0.00000 -0.00001 0.00003 38 3PY -0.00053 -0.00118 -0.00001 -0.00001 0.00001 39 3PZ -0.00159 -0.00293 -0.00003 -0.00001 0.00010 40 4XX 0.00001 0.00029 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 42 4ZZ -0.00001 -0.00059 0.00000 0.00000 0.00002 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00005 0.00013 0.00000 0.00000 0.00000 45 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00027 -0.00009 -0.00006 47 2S 0.02709 -0.00263 0.00334 0.00111 0.00080 48 2PX 0.06429 0.02246 0.00084 0.00189 0.00078 49 2PY 0.02120 0.00743 0.00190 0.00022 0.00025 50 2PZ 0.01108 0.00492 0.00120 0.00039 0.00111 51 3S 0.03829 -0.01480 0.00212 0.00071 0.00074 52 3PX 0.05547 0.03100 -0.00007 0.00057 0.00024 53 3PY 0.01833 0.01031 0.00058 0.00060 0.00008 54 3PZ 0.01122 0.00890 0.00041 0.00013 0.00182 55 4XX 0.00062 0.00095 0.00000 -0.00009 -0.00001 56 4YY -0.00133 -0.00094 -0.00012 0.00000 -0.00002 57 4ZZ -0.00036 0.00030 -0.00004 -0.00001 0.00001 58 4XY 0.00186 0.00023 0.00002 -0.00002 0.00002 59 4XZ 0.00199 0.00026 0.00003 0.00006 -0.00002 60 4YZ 0.00066 0.00009 0.00006 0.00001 -0.00001 26 27 28 29 30 26 6 H 1S 0.20931 27 2S 0.07022 0.06748 28 3PX 0.00000 0.00000 0.00078 29 3PY 0.00000 0.00000 0.00000 0.00047 30 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 31 7 B 1S 0.00000 0.00001 0.00000 0.00000 0.00000 32 2S -0.00011 0.00067 0.00000 0.00000 0.00002 33 2PX -0.00023 -0.00183 0.00000 0.00000 0.00003 34 2PY -0.00009 -0.00071 0.00000 0.00000 0.00001 35 2PZ -0.00049 -0.00451 -0.00001 0.00000 0.00017 36 3S -0.00121 0.00178 -0.00003 -0.00001 -0.00002 37 3PX -0.00148 -0.00330 0.00000 -0.00001 0.00003 38 3PY -0.00056 -0.00125 -0.00001 -0.00001 0.00001 39 3PZ -0.00159 -0.00293 -0.00003 -0.00001 0.00010 40 4XX 0.00001 0.00028 0.00000 0.00000 0.00000 41 4YY 0.00000 0.00007 0.00000 0.00000 0.00000 42 4ZZ -0.00001 -0.00059 0.00000 0.00000 0.00002 43 4XY 0.00001 0.00003 0.00000 0.00000 0.00000 44 4XZ 0.00005 0.00012 0.00000 0.00000 0.00000 45 4YZ 0.00002 0.00004 0.00000 0.00000 0.00000 46 8 N 1S -0.00171 0.00010 -0.00026 -0.00009 -0.00006 47 2S 0.02709 -0.00263 0.00327 0.00117 0.00081 48 2PX 0.06302 0.02201 0.00075 0.00196 0.00076 49 2PY 0.02244 0.00787 0.00197 0.00016 0.00027 50 2PZ 0.01110 0.00493 0.00118 0.00041 0.00110 51 3S 0.03829 -0.01480 0.00208 0.00075 0.00074 52 3PX 0.05438 0.03038 -0.00007 0.00060 0.00024 53 3PY 0.01941 0.01091 0.00060 0.00056 0.00008 54 3PZ 0.01124 0.00891 0.00040 0.00014 0.00181 55 4XX 0.00053 0.00089 0.00000 -0.00010 -0.00001 56 4YY -0.00130 -0.00089 -0.00012 0.00000 -0.00002 57 4ZZ -0.00036 0.00030 -0.00004 -0.00001 0.00001 58 4XY 0.00193 0.00024 0.00003 -0.00002 0.00002 59 4XZ 0.00195 0.00026 0.00002 0.00006 -0.00002 60 4YZ 0.00070 0.00009 0.00007 0.00001 -0.00001 31 32 33 34 35 31 7 B 1S 2.04321 32 2S 0.00018 0.18005 33 2PX 0.00000 0.00000 0.28477 34 2PY 0.00000 0.00000 0.00000 0.28472 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.12488 36 3S -0.02516 0.09821 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.07333 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.07331 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.01535 40 4XX -0.00187 0.00218 0.00000 0.00000 0.00000 41 4YY -0.00187 0.00218 0.00000 0.00000 0.00000 42 4ZZ -0.00149 -0.00393 0.00000 0.00000 0.00000 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00000 -0.00005 0.00000 0.00000 -0.00094 47 2S -0.00001 0.00050 0.00000 0.00001 0.01635 48 2PX 0.00000 0.00000 -0.00032 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00000 -0.00032 0.00002 50 2PZ -0.00022 0.00729 0.00000 0.00002 0.04447 51 3S 0.00025 -0.00444 0.00000 0.00002 0.04500 52 3PX 0.00000 0.00000 0.00134 0.00000 0.00000 53 3PY 0.00000 0.00001 0.00000 0.00133 0.00003 54 3PZ -0.00273 0.01607 0.00000 0.00003 0.05578 55 4XX 0.00000 -0.00010 0.00000 -0.00001 -0.00009 56 4YY 0.00000 -0.00010 0.00000 0.00000 -0.00010 57 4ZZ -0.00005 0.00089 0.00000 0.00000 -0.00162 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00099 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00100 0.00000 36 37 38 39 40 36 3S 0.08854 37 3PX 0.00000 0.04948 38 3PY 0.00000 0.00000 0.04946 39 3PZ 0.00000 0.00000 0.00000 0.00551 40 4XX 0.00291 0.00000 0.00000 0.00000 0.00172 41 4YY 0.00291 0.00000 0.00000 0.00000 -0.00001 42 4ZZ -0.00362 0.00000 0.00000 0.00000 -0.00037 43 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 44 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 8 N 1S 0.00059 0.00000 0.00000 -0.00015 0.00000 47 2S -0.00895 0.00000 0.00000 0.00188 -0.00015 48 2PX 0.00000 -0.00275 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 -0.00274 0.00000 0.00000 50 2PZ 0.00206 0.00000 0.00000 0.00656 -0.00049 51 3S -0.02821 0.00000 0.00000 0.00978 -0.00170 52 3PX 0.00000 -0.00346 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 -0.00346 0.00001 0.00000 54 3PZ 0.00226 0.00000 0.00001 0.00778 -0.00333 55 4XX -0.00003 0.00000 -0.00001 0.00007 0.00001 56 4YY -0.00003 0.00000 0.00001 0.00005 0.00000 57 4ZZ 0.00108 0.00000 0.00000 -0.00032 0.00003 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00051 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00052 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00171 42 4ZZ -0.00037 0.00274 43 4XY 0.00000 0.00000 0.00119 44 4XZ 0.00000 0.00000 0.00000 0.00017 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00019 46 8 N 1S 0.00000 -0.00014 0.00000 0.00000 0.00000 47 2S -0.00015 0.00360 0.00000 0.00000 0.00000 48 2PX 0.00000 0.00000 0.00000 0.00060 0.00000 49 2PY 0.00000 0.00001 0.00000 0.00000 0.00061 50 2PZ -0.00050 0.00743 0.00000 0.00000 0.00001 51 3S -0.00169 0.00847 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.00000 0.00077 0.00000 53 3PY 0.00000 0.00001 0.00000 0.00000 0.00077 54 3PZ -0.00333 0.00914 0.00000 0.00000 0.00001 55 4XX 0.00000 -0.00003 0.00000 0.00000 0.00000 56 4YY 0.00001 -0.00003 0.00000 0.00000 0.00000 57 4ZZ 0.00003 -0.00031 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00001 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00008 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 -0.00009 46 47 48 49 50 46 8 N 1S 2.05991 47 2S -0.02647 0.39926 48 2PX 0.00000 0.00000 0.50005 49 2PY 0.00000 0.00000 0.00000 0.50008 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.60303 51 3S -0.03326 0.33385 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.13182 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13184 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.20256 55 4XX -0.00065 -0.00515 0.00000 0.00000 0.00000 56 4YY -0.00065 -0.00515 0.00000 0.00000 0.00000 57 4ZZ -0.00064 -0.00615 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 54 55 51 3S 0.48856 52 3PX 0.00000 0.12921 53 3PY 0.00000 0.00000 0.12926 54 3PZ 0.00000 0.00000 0.00000 0.25347 55 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 56 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 57 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00008 58 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 57 58 59 60 56 4YY 0.00062 57 4ZZ 0.00009 0.00051 58 4XY 0.00000 0.00000 0.00052 59 4XZ 0.00000 0.00000 0.00000 0.00123 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00129 Gross orbital populations: 1 1 1 H 1S 0.52246 2 2S 0.58890 3 3PX 0.00108 4 3PY 0.00359 5 3PZ 0.00095 6 2 H 1S 0.52246 7 2S 0.58889 8 3PX 0.00297 9 3PY 0.00176 10 3PZ 0.00088 11 3 H 1S 0.52246 12 2S 0.58889 13 3PX 0.00301 14 3PY 0.00172 15 3PZ 0.00088 16 4 H 1S 0.50803 17 2S 0.16573 18 3PX 0.00416 19 3PY 0.01313 20 3PZ 0.00667 21 5 H 1S 0.50803 22 2S 0.16572 23 3PX 0.01104 24 3PY 0.00642 25 3PZ 0.00652 26 6 H 1S 0.50803 27 2S 0.16572 28 3PX 0.01090 29 3PY 0.00655 30 3PZ 0.00652 31 7 B 1S 1.99158 32 2S 0.51485 33 2PX 0.60232 34 2PY 0.60222 35 2PZ 0.31540 36 3S 0.33513 37 3PX 0.25532 38 3PY 0.25524 39 3PZ 0.04280 40 4XX 0.01262 41 4YY 0.01247 42 4ZZ 0.00903 43 4XY 0.00972 44 4XZ 0.00267 45 4YZ 0.00297 46 8 N 1S 1.99170 47 2S 0.78804 48 2PX 0.80878 49 2PY 0.80882 50 2PZ 0.92299 51 3S 0.84750 52 3PX 0.43256 53 3PY 0.43262 54 3PZ 0.57282 55 4XX -0.01099 56 4YY -0.01121 57 4ZZ -0.01309 58 4XY 0.00481 59 4XZ 0.00790 60 4YZ 0.00833 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766728 -0.020037 -0.020038 0.003400 -0.001439 -0.001439 2 H -0.020037 0.766718 -0.020039 -0.001439 -0.001439 0.003400 3 H -0.020038 -0.020039 0.766719 -0.001439 0.003400 -0.001439 4 H 0.003400 -0.001439 -0.001439 0.418968 -0.021357 -0.021357 5 H -0.001439 -0.001439 0.003400 -0.021357 0.418971 -0.021358 6 H -0.001439 0.003400 -0.001439 -0.021357 -0.021358 0.418971 7 B 0.417340 0.417343 0.417343 -0.017534 -0.017535 -0.017535 8 N -0.027545 -0.027546 -0.027546 0.338485 0.338483 0.338483 7 8 1 H 0.417340 -0.027545 2 H 0.417343 -0.027546 3 H 0.417343 -0.027546 4 H -0.017534 0.338485 5 H -0.017535 0.338483 6 H -0.017535 0.338483 7 B 3.582070 0.182847 8 N 0.182847 6.475932 Mulliken charges: 1 1 H -0.116969 2 H -0.116961 3 H -0.116961 4 H 0.302273 5 H 0.302274 6 H 0.302274 7 B 0.035662 8 N -0.591593 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.315228 8 N 0.315228 APT charges: 1 1 H -0.235373 2 H -0.235399 3 H -0.235402 4 H 0.180584 5 H 0.180585 6 H 0.180585 7 B 0.527742 8 N -0.363322 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.178431 8 N 0.178431 Electronic spatial extent (au): = 117.9534 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0020 Y= 0.1064 Z= -5.5641 Tot= 5.5652 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5751 YY= -15.5753 ZZ= -16.1081 XY= 0.0000 XZ= -0.0002 YZ= 0.0102 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1777 YY= 0.1775 ZZ= -0.3553 XY= 0.0000 XZ= -0.0002 YZ= 0.0102 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0487 YYY= -1.1252 ZZZ= -18.3925 XYY= 0.0369 XXY= 1.7461 XXZ= -8.0768 XZZ= -0.0008 YZZ= 0.0411 YYZ= -8.1356 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2962 YYYY= -34.3828 ZZZZ= -106.6963 XXXY= -0.0010 XXXZ= 0.0063 YYYX= 0.0017 YYYZ= 1.4764 ZZZX= -0.0132 ZZZY= 0.6922 XXYY= -11.4065 XXZZ= -23.5489 YYZZ= -23.4934 XXYZ= -0.5522 YYXZ= -0.0241 ZZXY= -0.0001 N-N= 4.043498822612D+01 E-N=-2.729565485257D+02 KE= 8.236638919034D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413431 21.956809 2 O -6.674653 10.799454 3 O -0.947390 1.854137 4 O -0.547840 1.347939 5 O -0.547839 1.347936 6 O -0.503767 1.216546 7 O -0.346819 1.213963 8 O -0.266989 0.723205 9 O -0.266989 0.723205 10 V 0.028116 1.063503 11 V 0.105802 1.056161 12 V 0.105802 1.056159 13 V 0.185678 1.078831 14 V 0.220634 0.666553 15 V 0.220635 0.666551 16 V 0.249557 1.207401 17 V 0.455003 1.389707 18 V 0.455004 1.389706 19 V 0.478555 1.641502 20 V 0.652939 1.724203 21 V 0.652939 1.724200 22 V 0.668622 2.060983 23 V 0.788716 2.228199 24 V 0.801332 2.818008 25 V 0.801333 2.818013 26 V 0.887373 2.302780 27 V 0.956545 2.076314 28 V 0.956546 2.076312 29 V 0.999419 2.325141 30 V 1.184978 2.115827 31 V 1.184980 2.115830 32 V 1.441472 2.589151 33 V 1.549008 2.505684 34 V 1.549010 2.505684 35 V 1.660682 2.851516 36 V 1.760702 2.729964 37 V 1.760704 2.729966 38 V 2.005152 2.906545 39 V 2.086578 2.772312 40 V 2.180918 3.442020 41 V 2.180921 3.442025 42 V 2.270284 3.109385 43 V 2.270285 3.109380 44 V 2.294350 3.614711 45 V 2.443094 3.301690 46 V 2.443095 3.301693 47 V 2.447990 3.174359 48 V 2.691519 3.490051 49 V 2.691520 3.490050 50 V 2.724470 3.721899 51 V 2.906413 3.974053 52 V 2.906418 3.974058 53 V 3.040190 4.391616 54 V 3.163383 5.630169 55 V 3.218766 4.592793 56 V 3.218766 4.592794 57 V 3.401671 5.212708 58 V 3.401673 5.212728 59 V 3.637072 7.738855 60 V 4.113346 9.217331 Total kinetic energy from orbitals= 8.236638919034D+01 Exact polarizability: 24.110 0.000 24.109 0.000 0.023 22.954 Approx polarizability: 31.244 0.000 31.242 -0.002 0.094 26.344 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 --- -0.0014 -0.0013 -0.0012 15.2004 18.7944 42.3939 Low frequencies --- 266.2666 632.2878 639.1356 Diagonal vibrational polarizability: 2.5465325 2.5473475 5.0225758 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 266.2587 632.2878 639.1355 Red. masses -- 1.0078 4.9910 1.0455 Frc consts -- 0.0421 1.1756 0.2516 IR Inten -- 0.0000 14.0099 3.5634 Atom AN X Y Z X Y Z X Y Z 1 1 -0.36 0.00 0.00 0.00 0.03 0.27 0.01 -0.12 0.46 2 1 0.18 -0.31 0.00 -0.03 -0.02 0.30 0.03 -0.14 -0.20 3 1 0.18 0.32 0.00 0.03 -0.02 0.30 -0.01 -0.14 -0.26 4 1 -0.45 0.00 0.00 0.00 0.02 -0.38 0.02 -0.19 0.58 5 1 0.22 0.39 0.01 0.00 0.01 -0.35 0.00 -0.19 -0.33 6 1 0.23 -0.39 -0.01 0.00 0.01 -0.35 0.03 -0.20 -0.26 7 5 0.00 0.00 0.00 0.00 -0.01 0.48 0.00 0.03 0.00 8 7 0.00 0.00 0.00 0.00 0.01 -0.36 0.00 0.05 0.00 4 5 6 A A A Frequencies -- 640.0257 1069.2846 1069.4126 Red. masses -- 1.0452 1.3350 1.3340 Frc consts -- 0.2523 0.8993 0.8989 IR Inten -- 3.5407 40.5806 40.4294 Atom AN X Y Z X Y Z X Y Z 1 1 0.16 0.01 -0.03 -0.16 0.01 -0.17 -0.04 -0.05 0.61 2 1 0.12 -0.02 0.41 -0.08 0.10 -0.44 0.04 -0.11 -0.45 3 1 0.12 0.04 -0.38 -0.05 -0.03 0.61 -0.07 -0.14 -0.16 4 1 0.21 0.01 -0.04 0.12 -0.02 0.12 0.03 0.08 -0.43 5 1 0.18 0.04 -0.49 0.07 0.00 -0.43 0.05 0.11 0.11 6 1 0.18 -0.01 0.53 0.09 -0.06 0.31 0.00 0.10 0.32 7 5 -0.03 0.00 0.00 0.13 -0.03 0.00 0.03 0.13 0.00 8 7 -0.05 0.00 0.00 -0.10 0.03 0.00 -0.03 -0.10 0.00 7 8 9 A A A Frequencies -- 1196.5067 1203.7066 1203.7602 Red. masses -- 1.1450 1.0613 1.0607 Frc consts -- 0.9658 0.9060 0.9056 IR Inten -- 108.7321 3.7324 3.5085 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.18 0.53 0.30 -0.13 0.28 0.69 0.06 -0.12 2 1 0.17 0.05 0.55 -0.31 0.34 -0.20 0.23 -0.56 -0.19 3 1 -0.17 0.05 0.55 0.38 0.65 0.00 -0.07 0.14 0.27 4 1 0.00 0.00 -0.02 -0.01 0.00 -0.02 -0.02 0.00 0.01 5 1 0.00 0.00 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 6 1 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.01 0.01 0.01 7 5 0.00 0.01 -0.11 -0.03 -0.07 -0.01 -0.07 0.03 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 -- 1329.5655 1676.3828 1676.5876 Red. masses -- 1.1792 1.0557 1.0554 Frc consts -- 1.2282 1.7479 1.7480 IR Inten -- 113.6103 27.5918 27.5180 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 0.00 2 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.00 -0.01 0.01 3 1 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 -0.01 4 1 0.00 -0.22 0.53 -0.01 -0.15 0.28 0.75 0.00 0.00 5 1 -0.18 0.09 0.54 0.38 0.52 -0.14 0.08 0.39 0.25 6 1 0.18 0.10 0.54 -0.39 0.53 -0.13 0.07 -0.38 -0.26 7 5 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 8 7 0.00 0.00 -0.11 0.00 -0.06 0.00 -0.06 0.00 0.00 13 14 15 A A A Frequencies -- 2470.3607 2530.2836 2530.4687 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6740 4.2158 4.2165 IR Inten -- 67.2256 231.2944 231.3615 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 -0.01 -0.02 -0.01 2 1 -0.48 -0.29 0.14 0.36 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 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 6 1 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 7 5 0.00 0.00 -0.04 0.00 -0.10 0.00 -0.10 0.00 0.00 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 17 18 A A A Frequencies -- 3462.4868 3579.3476 3579.4076 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2544 8.2436 8.2439 IR Inten -- 2.5090 27.9215 27.9207 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 0.54 0.19 -0.01 0.76 0.30 -0.02 0.02 0.01 5 1 0.48 -0.27 0.17 -0.35 0.19 -0.14 0.56 -0.33 0.24 6 1 -0.47 -0.28 0.17 0.32 0.18 -0.13 0.57 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 103.13218 103.13224 X 0.00037 0.00000 1.00000 Y -0.01913 0.99982 0.00001 Z 0.99982 0.01913 -0.00037 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52593 0.83983 0.83983 Rotational constants (GHZ): 73.46863 17.49930 17.49929 Zero-point vibrational energy 183957.4 (Joules/Mol) 43.96686 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 383.09 909.72 919.57 920.85 1538.46 (Kelvin) 1538.64 1721.50 1731.86 1731.94 1912.95 2411.94 2412.23 3554.29 3640.51 3640.78 4981.74 5149.88 5149.96 Zero-point correction= 0.070066 (Hartree/Particle) Thermal correction to Energy= 0.073905 Thermal correction to Enthalpy= 0.074849 Thermal correction to Gibbs Free Energy= 0.046570 Sum of electronic and zero-point Energies= -83.154624 Sum of electronic and thermal Energies= -83.150784 Sum of electronic and thermal Enthalpies= -83.149840 Sum of electronic and thermal Free Energies= -83.178120 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.376 12.005 59.520 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.196 Vibrational 44.599 6.043 3.091 Vibration 1 0.672 1.735 1.620 Q Log10(Q) Ln(Q) Total Bot 0.379757D-21 -21.420495 -49.322511 Total V=0 0.641804D+11 10.807402 24.884964 Vib (Bot) 0.964639D-32 -32.015635 -73.718724 Vib (Bot) 1 0.727218D+00 -0.138336 -0.318530 Vib (V=0) 0.163028D+01 0.212262 0.488751 Vib (V=0) 1 0.138252D+01 0.140672 0.323910 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 0.000046647 0.000116010 0.000002215 2 1 0.000042388 -0.000053890 -0.000097787 3 1 0.000044056 -0.000055572 0.000097578 4 1 -0.000066345 -0.000106642 -0.000001283 5 1 -0.000054035 0.000048979 -0.000087068 6 1 -0.000052323 0.000048269 0.000087098 7 5 -0.000041397 -0.000014394 -0.000002165 8 7 0.000081007 0.000017240 0.000001412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116010 RMS 0.000062772 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00270 0.01759 0.01763 0.04247 0.05832 Eigenvalues --- 0.05837 0.08907 0.08909 0.12358 0.14025 Eigenvalues --- 0.14030 0.19812 0.30426 0.50805 0.50815 Eigenvalues --- 0.61172 0.94696 0.94699 Angle between quadratic step and forces= 49.12 degrees. Linear search not attempted -- first point. TrRot= 0.000005 -0.000012 -0.000001 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -2.34658 0.00005 0.00000 0.00046 0.00047 -2.34611 Y1 -2.21271 0.00012 0.00000 0.00048 0.00047 -2.21224 Z1 -0.02389 0.00000 0.00000 0.00011 0.00011 -0.02377 X2 -2.34656 0.00004 0.00000 0.00061 0.00061 -2.34595 Y2 1.08567 -0.00005 0.00000 -0.00010 -0.00012 1.08556 Z2 1.92820 -0.00010 0.00000 -0.00047 -0.00047 1.92773 X3 -2.34657 0.00004 0.00000 0.00062 0.00063 -2.34594 Y3 1.12704 -0.00006 0.00000 -0.00025 -0.00026 1.12678 Z3 -1.90432 0.00010 0.00000 0.00039 0.00038 -1.90393 X4 2.07263 -0.00007 0.00000 -0.00080 -0.00080 2.07183 Y4 1.79658 -0.00011 0.00000 -0.00012 -0.00013 1.79645 Z4 0.01939 0.00000 0.00000 0.00010 0.00010 0.01949 X5 2.07266 -0.00005 0.00000 -0.00053 -0.00052 2.07213 Y5 -0.91507 0.00005 0.00000 -0.00002 -0.00003 -0.91510 Z5 1.54618 -0.00009 0.00000 -0.00019 -0.00019 1.54599 X6 2.07265 -0.00005 0.00000 -0.00050 -0.00050 2.07215 Y6 -0.88149 0.00005 0.00000 0.00017 0.00016 -0.88133 Z6 -1.56557 0.00009 0.00000 0.00008 0.00008 -1.56549 X7 -1.77029 -0.00004 0.00000 0.00033 0.00033 -1.76996 Y7 0.00000 -0.00001 0.00000 -0.00004 -0.00005 -0.00006 Z7 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 X8 1.38189 0.00008 0.00000 -0.00022 -0.00022 1.38167 Y8 0.00000 0.00002 0.00000 -0.00003 -0.00004 -0.00004 Z8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.000797 0.001800 YES RMS Displacement 0.000359 0.001200 YES Predicted change in Energy=-1.768216D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-016|Freq|RB3LYP|6-31G(d,p)|B1H6N1|DK201 6|21-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity pop=full||N H3BH3 B3LYP 6-31G optimisation frequency||0,1|H,-1.241757,-1.170915,-0 .01264|H,-1.241748,0.574513,1.020362|H,-1.24175,0.596406,-1.007721|H,1 .096789,0.950708,0.01026|H,1.096802,-0.484235,0.818201|H,1.0968,-0.466 463,-0.828462|B,-0.936799,-0.000001,0.|N,0.731265,-0.000001,0.||Versio n=EM64W-G09RevD.01|State=1-A|HF=-83.2246895|RMSD=6.232e-009|RMSF=6.277 e-005|ZeroPoint=0.0700657|Thermal=0.0739053|Dipole=2.1895056,0.0000087 ,0.0000006|DipoleDeriv=-0.1964705,0.0138046,0.0001464,-0.0880518,-0.40 50883,-0.0032477,-0.000954,-0.0032401,-0.1045611,-0.1964528,-0.0068063 ,-0.012068,0.0431751,-0.176917,-0.1284809,0.0766956,-0.1284777,-0.3328 26,-0.1964537,-0.0070677,0.0119218,0.0448214,-0.1825423,0.1317227,-0.0 757457,0.1317137,-0.327209,0.1660291,-0.0605619,-0.0006575,-0.0372158, 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337847,0.00000684,0.00000176,0.71362520||-0.00004665,-0.00011601,-0.00 000222,-0.00004239,0.00005389,0.00009779,-0.00004406,0.00005557,-0.000 09758,0.00006634,0.00010664,0.00000128,0.00005403,-0.00004898,0.000087 07,0.00005232,-0.00004827,-0.00008710,0.00004140,0.00001439,0.00000217 ,-0.00008101,-0.00001724,-0.00000141|||@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 21 17:29:14 2019.