Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12156. 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 30-Apr-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\oop17\Desktop\Inorganic Comp May 2019\Day 1\OOP17_NH3B H3_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 Frequency ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0. 0. -0.93712 H 0.87008 -0.78323 -1.24166 H -1.11334 -0.36189 -1.24166 N 0. 0. 0.73146 H -0.7062 0.63642 1.09679 H -0.19806 -0.9298 1.09679 H 0.90426 0.29338 1.09679 H 0.24326 1.14513 -1.24166 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 5 0 0.000000 0.000000 -0.937118 2 1 0 0.870079 -0.783234 -1.241658 3 1 0 -1.113340 -0.361894 -1.241658 4 7 0 0.000000 0.000000 0.731455 5 1 0 -0.706201 0.636423 1.096794 6 1 0 -0.198058 -0.929799 1.096794 7 1 0 0.904259 0.293377 1.096794 8 1 0 0.243261 1.145127 -1.241658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209644 0.000000 3 H 1.209644 2.027678 0.000000 4 N 1.668573 2.294268 2.294269 0.000000 5 H 2.245117 3.157284 2.575026 1.018443 0.000000 6 H 2.245117 2.575025 2.574610 1.018443 1.646591 7 H 2.245117 2.574610 3.157284 1.018443 1.646591 8 H 1.209643 2.027678 2.027678 2.294268 2.574610 6 7 8 6 H 0.000000 7 H 1.646591 0.000000 8 H 3.157283 2.575025 0.000000 Stoichiometry BH6N Framework group C3[C3(BN),X(H6)] Deg. of freedom 6 Full point group C3 NOp 3 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 -0.937118 2 1 0 -0.783234 -0.870079 -1.241658 3 1 0 -0.361894 1.113340 -1.241658 4 7 0 0.000000 0.000000 0.731455 5 1 0 0.636423 0.706201 1.096794 6 1 0 -0.929800 0.198058 1.096794 7 1 0 0.293377 -0.904259 1.096794 8 1 0 1.145128 -0.243261 -1.241658 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4976000 17.4942234 17.4942234 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 40.4356931226 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (E) (E) (A) (E) (E) Virtual (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (A) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in canonical form, NReq=2587207. 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) = -83.2246895597 A.U. after 11 cycles NFock= 11 Conv=0.61D-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=2557799. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.06D-15 6.67D-09 XBig12= 1.38D+01 1.88D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.06D-15 6.67D-09 XBig12= 2.27D-01 1.31D-01. 15 vectors produced by pass 2 Test12= 3.06D-15 6.67D-09 XBig12= 1.32D-03 1.17D-02. 15 vectors produced by pass 3 Test12= 3.06D-15 6.67D-09 XBig12= 4.85D-06 4.63D-04. 15 vectors produced by pass 4 Test12= 3.06D-15 6.67D-09 XBig12= 6.19D-09 2.59D-05. 10 vectors produced by pass 5 Test12= 3.06D-15 6.67D-09 XBig12= 3.26D-12 5.22D-07. 1 vectors produced by pass 6 Test12= 3.06D-15 6.67D-09 XBig12= 1.55D-15 8.50D-09. InvSVY: IOpt=1 It= 1 EMax= 2.78D-16 Solved reduced A of dimension 86 with 15 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) (E) (E) (A) (A) (E) (E) Virtual (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (E) (E) (A) (E) (E) (A) (E) (E) (A) (A) (E) (E) (E) (E) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41333 -6.67457 -0.94737 -0.54784 -0.54784 Alpha occ. eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26706 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18556 0.22072 Alpha virt. eigenvalues -- 0.22072 0.24963 0.45492 0.45492 0.47856 Alpha virt. eigenvalues -- 0.65291 0.65291 0.66866 0.78876 0.80146 Alpha virt. eigenvalues -- 0.80146 0.88746 0.95672 0.95672 0.99964 Alpha virt. eigenvalues -- 1.18501 1.18501 1.44146 1.54893 1.54893 Alpha virt. eigenvalues -- 1.66065 1.76103 1.76103 2.00525 2.08655 Alpha virt. eigenvalues -- 2.18121 2.18121 2.27052 2.27052 2.29433 Alpha virt. eigenvalues -- 2.44338 2.44338 2.44802 2.69206 2.69206 Alpha virt. eigenvalues -- 2.72454 2.90684 2.90684 3.04099 3.16395 Alpha virt. eigenvalues -- 3.21935 3.21935 3.40198 3.40198 3.63684 Alpha virt. eigenvalues -- 4.11346 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.41333 -6.67457 -0.94737 -0.54784 -0.54784 1 1 B 1S -0.00001 0.99298 -0.02700 0.00000 0.00000 2 2S -0.00017 0.05631 0.03779 0.00000 0.00000 3 2PX 0.00000 0.00000 0.00000 0.04541 -0.01350 4 2PY 0.00000 0.00000 0.00000 0.01350 0.04541 5 2PZ 0.00021 0.00146 0.04146 0.00000 0.00000 6 3S -0.00073 -0.02601 -0.01981 0.00000 0.00000 7 3PX 0.00000 0.00000 0.00000 -0.00172 0.00051 8 3PY 0.00000 0.00000 0.00000 -0.00051 -0.00172 9 3PZ -0.00024 -0.00134 -0.00933 0.00000 0.00000 10 4XX 0.00000 -0.00921 -0.00342 0.00048 -0.00062 11 4YY 0.00000 -0.00921 -0.00342 -0.00048 0.00062 12 4ZZ 0.00046 -0.00924 0.01342 0.00000 0.00000 13 4XY 0.00000 0.00000 0.00000 -0.00072 -0.00055 14 4XZ 0.00000 0.00000 0.00000 0.00699 -0.00208 15 4YZ 0.00000 0.00000 0.00000 0.00208 0.00699 16 2 H 1S 0.00004 -0.00063 0.00783 -0.01722 -0.01053 17 2S 0.00008 0.00507 0.00792 -0.01649 -0.01009 18 3PX 0.00001 0.00020 0.00090 0.00010 -0.00073 19 3PY 0.00001 0.00022 0.00100 -0.00060 0.00035 20 3PZ -0.00002 0.00009 0.00083 -0.00051 -0.00031 21 3 H 1S 0.00004 -0.00063 0.00783 -0.00051 0.02018 22 2S 0.00008 0.00507 0.00792 -0.00049 0.01933 23 3PX 0.00000 0.00009 0.00041 0.00086 0.00016 24 3PY -0.00001 -0.00028 -0.00127 0.00029 -0.00042 25 3PZ -0.00002 0.00009 0.00083 -0.00002 0.00059 26 4 N 1S 0.99264 -0.00011 -0.20477 0.00000 0.00000 27 2S 0.03475 0.00002 0.42799 0.00000 0.00000 28 2PX 0.00000 0.00000 0.00000 0.47432 -0.14102 29 2PY 0.00000 0.00000 0.00000 0.14102 0.47432 30 2PZ 0.00085 0.00036 0.06398 0.00000 0.00000 31 3S 0.00450 0.00153 0.43477 0.00000 0.00000 32 3PX 0.00000 0.00000 0.00000 0.24257 -0.07212 33 3PY 0.00000 0.00000 0.00000 0.07212 0.24257 34 3PZ -0.00033 -0.00171 0.02085 0.00000 0.00000 35 4XX -0.00828 -0.00020 -0.00880 -0.00754 0.00988 36 4YY -0.00828 -0.00020 -0.00880 0.00754 -0.00988 37 4ZZ -0.00847 -0.00058 -0.00782 0.00000 0.00000 38 4XY 0.00000 0.00000 0.00000 0.01141 0.00871 39 4XZ 0.00000 0.00000 0.00000 0.01865 -0.00555 40 4YZ 0.00000 0.00000 0.00000 0.00555 0.01865 41 5 H 1S 0.00022 0.00012 0.13834 0.23387 0.14286 42 2S -0.00040 0.00134 0.01201 0.13191 0.08057 43 3PX 0.00005 -0.00009 -0.01236 -0.00063 -0.01098 44 3PY 0.00006 -0.00010 -0.01372 -0.01018 0.00334 45 3PZ 0.00003 -0.00023 -0.00528 -0.00558 -0.00341 46 6 H 1S 0.00022 0.00012 0.13834 -0.24065 0.13111 47 2S -0.00040 0.00134 0.01201 -0.13574 0.07395 48 3PX -0.00008 0.00013 0.01806 -0.00682 0.00660 49 3PY 0.00002 -0.00003 -0.00385 0.00741 0.00953 50 3PZ 0.00003 -0.00023 -0.00528 0.00574 -0.00313 51 7 H 1S 0.00022 0.00012 0.13834 0.00678 -0.27397 52 2S -0.00040 0.00134 0.01201 0.00383 -0.15453 53 3PX 0.00002 -0.00004 -0.00570 0.01151 0.00317 54 3PY -0.00008 0.00013 0.01756 0.00398 -0.00880 55 3PZ 0.00003 -0.00023 -0.00528 -0.00016 0.00654 56 8 H 1S 0.00004 -0.00063 0.00783 0.01773 -0.00964 57 2S 0.00008 0.00507 0.00792 0.01698 -0.00924 58 3PX -0.00001 -0.00029 -0.00131 -0.00029 0.00037 59 3PY 0.00000 0.00006 0.00028 0.00051 0.00074 60 3PZ -0.00002 0.00009 0.00083 0.00052 -0.00028 6 7 8 9 10 O O O O V Eigenvalues -- -0.50371 -0.34680 -0.26706 -0.26706 0.02818 1 1 B 1S 0.16050 -0.09546 0.00000 0.00000 -0.01378 2 2S -0.24191 0.16409 0.00000 0.00000 0.01919 3 2PX 0.00000 0.00000 -0.20390 0.31405 0.00000 4 2PY 0.00000 0.00000 0.31404 0.20390 0.00000 5 2PZ -0.07388 -0.23486 0.00000 0.00000 -0.11819 6 3S -0.15369 0.13981 0.00000 0.00000 0.21185 7 3PX 0.00000 0.00000 -0.08562 0.13185 0.00000 8 3PY 0.00000 0.00000 0.13186 0.08561 0.00000 9 3PZ -0.01272 -0.05002 0.00000 0.00000 -0.22386 10 4XX 0.00310 0.01770 -0.01960 0.00753 -0.00123 11 4YY 0.00310 0.01770 0.01960 -0.00753 -0.00123 12 4ZZ -0.01024 -0.03163 0.00000 0.00000 -0.00570 13 4XY 0.00000 0.00000 -0.00870 -0.02263 0.00000 14 4XZ 0.00000 0.00000 0.00325 -0.00500 0.00000 15 4YZ 0.00000 0.00000 -0.00500 -0.00325 0.00000 16 2 H 1S -0.10033 0.13717 -0.07043 -0.26262 0.01758 17 2S -0.07606 0.14657 -0.08238 -0.30719 -0.10514 18 3PX -0.00490 0.00400 -0.00486 -0.00257 0.00111 19 3PY -0.00544 0.00445 0.00243 -0.00495 0.00124 20 3PZ -0.00295 -0.00066 -0.00128 -0.00478 -0.00460 21 3 H 1S -0.10033 0.13717 0.26264 0.07032 0.01758 22 2S -0.07606 0.14657 0.30722 0.08225 -0.10514 23 3PX -0.00226 0.00185 0.00033 0.00543 0.00052 24 3PY 0.00697 -0.00569 -0.00557 0.00025 -0.00158 25 3PZ -0.00295 -0.00066 0.00478 0.00128 -0.00460 26 4 N 1S 0.01261 0.05034 0.00000 0.00000 -0.13143 27 2S -0.02573 -0.12067 0.00000 0.00000 0.19936 28 2PX 0.00000 0.00000 0.03915 -0.06028 0.00000 29 2PY 0.00000 0.00000 -0.06028 -0.03915 0.00000 30 2PZ 0.39083 0.38042 0.00000 0.00000 0.16033 31 3S -0.05274 -0.22901 0.00000 0.00000 1.77371 32 3PX 0.00000 0.00000 0.01271 -0.01955 -0.00001 33 3PY 0.00000 0.00000 -0.01954 -0.01271 -0.00001 34 3PZ 0.24638 0.25635 0.00000 0.00000 0.30109 35 4XX 0.00143 -0.00034 -0.00517 0.00198 -0.04115 36 4YY 0.00143 -0.00034 0.00517 -0.00198 -0.04115 37 4ZZ -0.00291 0.01055 0.00000 0.00000 -0.02856 38 4XY 0.00000 0.00000 -0.00229 -0.00597 0.00000 39 4XZ 0.00000 0.00000 0.00863 -0.01330 0.00000 40 4YZ 0.00000 0.00000 -0.01330 -0.00863 0.00000 41 5 H 1S 0.06595 0.04114 -0.01712 -0.06396 -0.06477 42 2S 0.03290 0.06124 -0.01802 -0.06726 -0.84313 43 3PX -0.00410 -0.00197 0.00143 0.00038 -0.00797 44 3PY -0.00455 -0.00218 -0.00090 0.00108 -0.00884 45 3PZ 0.00819 0.00996 -0.00058 -0.00218 -0.00242 46 6 H 1S 0.06595 0.04114 -0.04683 0.04680 -0.06477 47 2S 0.03290 0.06124 -0.04924 0.04923 -0.84316 48 3PX 0.00598 0.00288 -0.00101 0.00050 0.01164 49 3PY -0.00127 -0.00061 -0.00103 -0.00135 -0.00248 50 3PZ 0.00819 0.00996 -0.00160 0.00160 -0.00242 51 7 H 1S 0.06595 0.04114 0.06395 0.01716 -0.06477 52 2S 0.03290 0.06123 0.06726 0.01803 -0.84316 53 3PX -0.00189 -0.00091 0.00010 -0.00167 -0.00367 54 3PY 0.00582 0.00280 0.00115 -0.00024 0.01132 55 3PZ 0.00819 0.00996 0.00218 0.00059 -0.00242 56 8 H 1S -0.10033 0.13717 -0.19222 0.19230 0.01758 57 2S -0.07606 0.14657 -0.22484 0.22494 -0.10513 58 3PX 0.00716 -0.00585 0.00466 -0.00307 -0.00163 59 3PY -0.00152 0.00124 0.00293 0.00457 0.00035 60 3PZ -0.00295 -0.00066 -0.00350 0.00350 -0.00460 11 12 13 14 15 V V V V V Eigenvalues -- 0.10590 0.10590 0.18556 0.22072 0.22072 1 1 B 1S 0.00000 0.00000 -0.03333 0.00000 0.00000 2 2S 0.00000 0.00000 0.02407 0.00000 0.00001 3 2PX -0.00438 0.03207 0.00000 0.16238 0.25535 4 2PY 0.03207 0.00437 -0.00001 -0.25534 0.16239 5 2PZ 0.00000 0.00000 0.36119 -0.00001 0.00001 6 3S 0.00000 0.00000 0.17167 0.00010 -0.00003 7 3PX 0.01977 -0.13958 0.00000 1.01695 1.59853 8 3PY -0.13959 -0.01977 -0.00006 -1.59853 1.01694 9 3PZ -0.00001 -0.00001 1.36168 -0.00003 0.00002 10 4XX -0.00287 0.00298 0.01404 -0.01564 -0.00618 11 4YY 0.00287 -0.00298 0.01404 0.01564 0.00618 12 4ZZ 0.00000 0.00000 -0.00819 0.00000 0.00000 13 4XY -0.00344 -0.00332 0.00000 -0.00713 0.01806 14 4XZ -0.00085 0.00610 0.00000 0.00762 0.01200 15 4YZ 0.00610 0.00085 0.00000 -0.01200 0.00762 16 2 H 1S 0.00466 0.00551 0.04527 -0.02791 0.10034 17 2S -0.01767 -0.02156 0.31294 -0.50809 1.82644 18 3PX 0.00105 -0.00124 -0.00261 0.01236 0.00342 19 3PY -0.00130 0.00069 -0.00290 -0.01111 -0.00311 20 3PZ -0.00230 -0.00274 0.01322 0.00004 -0.00016 21 3 H 1S -0.00710 0.00128 0.04528 0.10085 -0.02600 22 2S 0.02750 -0.00451 0.31304 1.83570 -0.47322 23 3PX -0.00023 -0.00204 -0.00120 0.00409 0.01589 24 3PY -0.00050 -0.00059 0.00371 0.00136 0.00516 25 3PZ 0.00353 -0.00063 0.01322 -0.00016 0.00004 26 4 N 1S 0.00000 0.00000 0.02415 0.00000 0.00000 27 2S 0.00000 0.00000 -0.04950 0.00000 0.00000 28 2PX -0.05689 0.41072 0.00000 -0.00305 -0.00448 29 2PY 0.41072 0.05689 0.00000 0.00448 -0.00305 30 2PZ 0.00000 0.00000 0.33398 0.00000 0.00001 31 3S 0.00001 0.00001 -0.17842 -0.00001 0.00000 32 3PX -0.13711 0.98962 0.00000 -0.10390 -0.16288 33 3PY 0.98962 0.13711 0.00001 0.16287 -0.10390 34 3PZ 0.00000 0.00000 0.80227 0.00000 0.00001 35 4XX -0.00871 0.00903 -0.00653 0.00168 0.00065 36 4YY 0.00871 -0.00903 -0.00653 -0.00168 -0.00065 37 4ZZ 0.00000 0.00000 0.03142 0.00000 0.00000 38 4XY -0.01043 -0.01006 0.00000 0.00075 -0.00194 39 4XZ 0.00009 -0.00067 0.00000 -0.01906 -0.02998 40 4YZ -0.00067 -0.00009 0.00000 0.02998 -0.01906 41 5 H 1S -0.08931 -0.10608 -0.04234 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-0.00007 57 2S 0.00007 -0.00142 -0.00074 -0.00003 -0.00260 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 3S 0.48855 32 3PX 0.00000 0.12917 33 3PY 0.00000 0.00000 0.12917 34 3PZ 0.00000 0.00000 0.00000 0.25371 35 4XX -0.00518 0.00000 0.00000 0.00000 0.00067 36 4YY -0.00518 0.00000 0.00000 0.00000 -0.00002 37 4ZZ -0.00764 0.00000 0.00000 0.00000 0.00009 38 4XY 0.00000 0.00000 0.00000 0.00000 0.00000 39 4XZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 5 H 1S 0.03830 0.03282 0.04041 0.01178 -0.00088 42 2S -0.01480 0.01833 0.02257 0.00928 -0.00026 43 3PX 0.00126 0.00015 0.00075 0.00025 0.00000 44 3PY 0.00155 0.00075 0.00001 0.00031 -0.00013 45 3PZ 0.00077 0.00015 0.00019 0.00178 -0.00002 46 6 H 1S 0.03830 0.07006 0.00318 0.01178 0.00208 47 2S -0.01480 0.03913 0.00178 0.00928 0.00179 48 3PX 0.00268 0.00010 0.00013 0.00054 -0.00002 49 3PY 0.00012 0.00013 0.00132 0.00002 -0.00002 50 3PZ 0.00077 0.00033 0.00001 0.00178 0.00000 51 7 H 1S 0.03830 0.00698 0.06626 0.01178 -0.00146 52 2S -0.01480 0.00390 0.03701 0.00928 -0.00149 53 3PX 0.00027 0.00111 0.00026 0.00005 0.00000 54 3PY 0.00253 0.00026 0.00003 0.00051 -0.00010 55 3PZ 0.00077 0.00003 0.00031 0.00178 -0.00002 56 8 H 1S -0.00159 -0.00013 -0.00001 -0.00194 0.00000 57 2S -0.00920 -0.00075 -0.00003 -0.00993 0.00014 58 3PX -0.00001 0.00000 0.00000 0.00002 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00004 0.00000 0.00000 0.00011 0.00000 36 37 38 39 40 36 4YY 0.00067 37 4ZZ 0.00009 0.00051 38 4XY 0.00000 0.00000 0.00049 39 4XZ 0.00000 0.00000 0.00000 0.00126 40 4YZ 0.00000 0.00000 0.00000 0.00000 0.00126 41 5 H 1S -0.00048 -0.00032 0.00240 0.00122 0.00150 42 2S 0.00013 0.00036 0.00030 0.00016 0.00020 43 3PX -0.00013 -0.00003 0.00002 0.00000 0.00009 44 3PY 0.00000 -0.00003 0.00003 0.00009 0.00000 45 3PZ -0.00002 0.00001 0.00003 -0.00001 -0.00002 46 6 H 1S -0.00144 -0.00032 0.00040 0.00261 0.00012 47 2S -0.00166 0.00036 0.00005 0.00035 0.00002 48 3PX -0.00009 -0.00005 0.00001 0.00008 0.00001 49 3PY 0.00000 0.00000 -0.00010 0.00001 0.00005 50 3PZ -0.00001 0.00001 0.00000 -0.00003 0.00000 51 7 H 1S 0.00166 -0.00032 0.00083 0.00026 0.00247 52 2S 0.00157 0.00036 0.00010 0.00003 0.00033 53 3PX -0.00004 -0.00001 -0.00007 0.00004 0.00003 54 3PY -0.00001 -0.00005 0.00001 0.00003 0.00007 55 3PZ 0.00000 0.00001 0.00001 0.00000 -0.00003 56 8 H 1S 0.00000 0.00002 0.00000 0.00004 0.00000 57 2S -0.00016 0.00030 0.00001 0.00034 0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 5 H 1S 0.20934 42 2S 0.07020 0.06744 43 3PX 0.00000 0.00000 0.00059 44 3PY 0.00000 0.00000 0.00000 0.00066 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 46 6 H 1S -0.00092 -0.00633 0.00024 -0.00002 0.00000 47 2S -0.00633 -0.00860 0.00026 -0.00009 0.00000 48 3PX 0.00017 0.00005 0.00003 0.00001 0.00000 49 3PY 0.00006 0.00012 0.00000 0.00000 0.00000 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 51 7 H 1S -0.00092 -0.00633 -0.00002 0.00024 0.00000 52 2S -0.00633 -0.00860 -0.00007 0.00024 0.00000 53 3PX 0.00004 0.00008 0.00000 0.00000 0.00000 54 3PY 0.00019 0.00009 0.00000 0.00003 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 57 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 46 47 48 49 50 46 6 H 1S 0.20934 47 2S 0.07020 0.06744 48 3PX 0.00000 0.00000 0.00092 49 3PY 0.00000 0.00000 0.00000 0.00033 50 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 51 7 H 1S -0.00092 -0.00633 0.00006 0.00016 0.00000 52 2S -0.00633 -0.00860 -0.00009 0.00026 0.00000 53 3PX 0.00019 0.00028 0.00001 0.00001 0.00000 54 3PY 0.00004 -0.00011 0.00001 0.00000 0.00000 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 56 8 H 1S 0.00000 0.00026 0.00000 0.00000 0.00000 57 2S 0.00022 0.00292 0.00000 0.00000 -0.00001 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 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 0.07020 0.06744 53 3PX 0.00000 0.00000 0.00036 54 3PY 0.00000 0.00000 0.00000 0.00089 55 3PZ 0.00000 0.00000 0.00000 0.00000 0.00048 56 8 H 1S 0.00000 -0.00016 0.00000 0.00000 0.00000 57 2S -0.00034 -0.00089 0.00000 0.00000 -0.00002 58 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 56 57 58 59 60 56 8 H 1S 0.20656 57 2S 0.15096 0.25776 58 3PX 0.00000 0.00000 0.00024 59 3PY 0.00000 0.00000 0.00000 0.00007 60 3PZ 0.00000 0.00000 0.00000 0.00000 0.00007 Gross orbital populations: 1 1 1 B 1S 1.99158 2 2S 0.51494 3 2PX 0.60256 4 2PY 0.60256 5 2PZ 0.31499 6 3S 0.33502 7 3PX 0.25523 8 3PY 0.25523 9 3PZ 0.04279 10 4XX 0.01262 11 4YY 0.01262 12 4ZZ 0.00900 13 4XY 0.00959 14 4XZ 0.00280 15 4YZ 0.00280 16 2 H 1S 0.52257 17 2S 0.58870 18 3PX 0.00222 19 3PY 0.00249 20 3PZ 0.00090 21 3 H 1S 0.52257 22 2S 0.58870 23 3PX 0.00132 24 3PY 0.00339 25 3PZ 0.00090 26 4 N 1S 1.99170 27 2S 0.78800 28 2PX 0.80882 29 2PY 0.80882 30 2PZ 0.92308 31 3S 0.84750 32 3PX 0.43249 33 3PY 0.43249 34 3PZ 0.57311 35 4XX -0.01099 36 4YY -0.01099 37 4ZZ -0.01310 38 4XY 0.00459 39 4XZ 0.00812 40 4YZ 0.00812 41 5 H 1S 0.50810 42 2S 0.16567 43 3PX 0.00823 44 3PY 0.00917 45 3PZ 0.00657 46 6 H 1S 0.50810 47 2S 0.16567 48 3PX 0.01285 49 3PY 0.00456 50 3PZ 0.00657 51 7 H 1S 0.50810 52 2S 0.16567 53 3PX 0.00503 54 3PY 0.01238 55 3PZ 0.00657 56 8 H 1S 0.52257 57 2S 0.58870 58 3PX 0.00353 59 3PY 0.00119 60 3PZ 0.00090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.581970 0.417399 0.417399 0.182708 -0.017515 -0.017515 2 H 0.417399 0.766605 -0.020048 -0.027544 0.003397 -0.001433 3 H 0.417399 -0.020048 0.766605 -0.027544 -0.001433 -0.001438 4 N 0.182708 -0.027544 -0.027544 6.476092 0.338528 0.338528 5 H -0.017515 0.003397 -0.001433 0.338528 0.418921 -0.021356 6 H -0.017515 -0.001433 -0.001438 0.338528 -0.021356 0.418921 7 H -0.017515 -0.001438 0.003397 0.338528 -0.021356 -0.021356 8 H 0.417399 -0.020048 -0.020048 -0.027544 -0.001438 0.003397 7 8 1 B -0.017515 0.417399 2 H -0.001438 -0.020048 3 H 0.003397 -0.020048 4 N 0.338528 -0.027544 5 H -0.021356 -0.001438 6 H -0.021356 0.003397 7 H 0.418921 -0.001433 8 H -0.001433 0.766605 Mulliken charges: 1 1 B 0.035668 2 H -0.116891 3 H -0.116891 4 N -0.591752 5 H 0.302253 6 H 0.302253 7 H 0.302253 8 H -0.116891 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315005 4 N 0.315005 APT charges: 1 1 B 0.527748 2 H -0.235293 3 H -0.235305 4 N -0.363778 5 H 0.180657 6 H 0.180654 7 H 0.180657 8 H -0.235310 Sum of APT charges = 0.00003 APT charges with hydrogens summed into heavy atoms: 1 1 B -0.178160 4 N 0.178190 Electronic spatial extent (au): = 117.9541 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 5.5627 Tot= 5.5627 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.5729 YY= -15.5729 ZZ= -16.1063 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1778 YY= 0.1778 ZZ= -0.3556 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.2862 YYY= -0.9361 ZZZ= 18.3852 XYY= 1.2862 XXY= 0.9361 XXZ= 8.1059 XZZ= 0.0000 YZZ= 0.0000 YYZ= 8.1059 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.2798 YYYY= -34.2798 ZZZZ= -106.7296 XXXY= 0.0000 XXXZ= -0.6334 YYYX= 0.0000 YYYZ= -0.4624 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -11.4266 XXZZ= -23.5218 YYZZ= -23.5218 XXYZ= 0.4624 YYXZ= 0.6334 ZZXY= 0.0000 N-N= 4.043569312262D+01 E-N=-2.729595658010D+02 KE= 8.236793509236D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.413329 21.956800 2 O -6.674570 10.799431 3 O -0.947368 1.854169 4 O -0.547841 1.348051 5 O -0.547840 1.348050 6 O -0.503706 1.215899 7 O -0.346798 1.214798 8 O -0.267058 0.723384 9 O -0.267058 0.723385 10 V 0.028180 1.063340 11 V 0.105902 1.055920 12 V 0.105903 1.055921 13 V 0.185558 1.079666 14 V 0.220718 0.666362 15 V 0.220719 0.666366 16 V 0.249632 1.206566 17 V 0.454919 1.389424 18 V 0.454920 1.389419 19 V 0.478559 1.641132 20 V 0.652905 1.724186 21 V 0.652907 1.724184 22 V 0.668657 2.061173 23 V 0.788763 2.226964 24 V 0.801461 2.818077 25 V 0.801462 2.818076 26 V 0.887456 2.303818 27 V 0.956722 2.076611 28 V 0.956723 2.076612 29 V 0.999635 2.325403 30 V 1.185005 2.115822 31 V 1.185006 2.115822 32 V 1.441459 2.589673 33 V 1.548930 2.505646 34 V 1.548931 2.505645 35 V 1.660654 2.851232 36 V 1.761034 2.730503 37 V 1.761035 2.730503 38 V 2.005247 2.906657 39 V 2.086550 2.772382 40 V 2.181207 3.442072 41 V 2.181207 3.442072 42 V 2.270517 3.109895 43 V 2.270518 3.109895 44 V 2.294332 3.614316 45 V 2.443379 3.302098 46 V 2.443380 3.302099 47 V 2.448021 3.174401 48 V 2.692064 3.490584 49 V 2.692064 3.490584 50 V 2.724537 3.721860 51 V 2.906839 3.974367 52 V 2.906840 3.974367 53 V 3.040987 4.392928 54 V 3.163947 5.630632 55 V 3.219346 4.595019 56 V 3.219347 4.595019 57 V 3.401977 5.213139 58 V 3.401979 5.213138 59 V 3.636839 7.739167 60 V 4.113465 9.216908 Total kinetic energy from orbitals= 8.236793509236D+01 Exact polarizability: 24.101 -0.001 24.101 0.000 0.000 22.949 Approx polarizability: 31.228 0.000 31.228 0.000 0.000 26.336 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -27.5507 -0.3246 -0.0293 0.0365 12.1519 12.2518 Low frequencies --- 261.3987 631.2505 637.5548 Diagonal vibrational polarizability: 2.5459334 2.5458609 5.0432760 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A E Frequencies -- 261.3987 631.2505 637.5548 Red. masses -- 1.0078 5.0052 1.0452 Frc consts -- 0.0406 1.1751 0.2503 IR Inten -- 0.0000 14.1135 3.5545 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.00 0.48 -0.03 0.01 0.00 2 1 -0.27 0.24 0.00 0.02 0.02 0.29 0.13 -0.07 -0.16 3 1 0.35 0.11 0.00 0.01 -0.03 0.29 0.13 -0.03 -0.29 4 7 0.00 0.00 0.00 0.00 0.00 -0.36 -0.04 0.02 0.00 5 1 -0.33 0.30 0.00 0.00 0.00 -0.36 0.19 -0.09 -0.20 6 1 -0.09 -0.44 0.00 0.00 0.00 -0.36 0.16 -0.07 0.58 7 1 0.43 0.14 0.00 0.00 0.00 -0.36 0.19 -0.06 -0.37 8 1 -0.08 -0.36 0.00 -0.03 0.01 0.29 0.10 -0.05 0.45 4 5 6 E E E Frequencies -- 637.5573 1068.7097 1068.7109 Red. masses -- 1.0452 1.3340 1.3340 Frc consts -- 0.2503 0.8977 0.8977 IR Inten -- 3.5568 40.4441 40.4470 Atom AN X Y Z X Y Z X Y Z 1 5 0.01 0.03 0.00 0.13 0.03 0.00 -0.03 0.13 0.00 2 1 -0.03 -0.11 0.43 -0.09 0.04 0.52 0.09 -0.11 0.35 3 1 -0.07 -0.11 -0.35 -0.16 -0.05 0.04 0.00 -0.04 -0.63 4 7 0.02 0.04 0.00 -0.10 -0.03 0.00 0.03 -0.10 0.00 5 1 -0.05 -0.17 0.55 0.09 -0.01 -0.37 -0.05 0.10 -0.25 6 1 -0.07 -0.20 -0.10 0.07 0.04 0.40 -0.01 0.12 -0.20 7 1 -0.09 -0.17 -0.45 0.12 0.03 -0.03 -0.01 0.07 0.45 8 1 -0.05 -0.14 -0.08 -0.05 -0.07 -0.57 -0.01 -0.15 0.28 7 8 9 A E E Frequencies -- 1195.9024 1203.3519 1203.3530 Red. masses -- 1.1449 1.0610 1.0610 Frc consts -- 0.9648 0.9052 0.9052 IR Inten -- 109.3570 3.4918 3.4915 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.11 0.02 0.07 0.00 0.07 -0.02 0.00 2 1 -0.12 -0.13 0.55 0.31 -0.12 -0.26 -0.47 0.50 -0.11 3 1 -0.05 0.17 0.55 -0.45 -0.03 0.23 -0.56 -0.26 -0.17 4 7 0.00 0.00 -0.02 0.00 0.01 0.00 0.01 0.00 0.00 5 1 0.00 0.00 -0.02 -0.01 0.00 0.02 0.01 -0.01 0.01 6 1 0.00 0.00 -0.02 0.00 0.02 0.00 0.00 0.00 -0.02 7 1 0.00 0.00 -0.02 0.01 0.00 -0.02 0.01 0.00 0.01 8 1 0.17 -0.04 0.55 -0.14 -0.73 0.03 0.15 0.05 0.28 10 11 12 A E E Frequencies -- 1328.2324 1675.7316 1675.7328 Red. masses -- 1.1792 1.0556 1.0556 Frc consts -- 1.2257 1.7465 1.7465 IR Inten -- 113.5036 27.5865 27.5876 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 2 1 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 0.01 0.01 3 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 4 7 0.00 0.00 0.11 -0.01 0.06 0.00 0.06 0.01 0.00 5 1 0.14 0.16 -0.53 0.51 -0.34 -0.17 -0.24 0.38 -0.23 6 1 -0.21 0.04 -0.53 -0.20 -0.65 -0.12 0.07 -0.33 0.26 7 1 0.07 -0.20 -0.53 -0.12 0.12 0.28 -0.70 -0.24 -0.03 8 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 13 14 15 A E E Frequencies -- 2472.7176 2533.0300 2533.0308 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6810 4.2251 4.2251 IR Inten -- 67.0968 231.1767 231.1593 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 -0.04 0.10 -0.01 0.00 0.01 0.10 0.00 2 1 0.37 0.41 0.15 -0.31 -0.37 -0.13 -0.42 -0.45 -0.17 3 1 0.17 -0.53 0.15 -0.08 0.28 -0.08 0.23 -0.69 0.20 4 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 6 1 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 7 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 8 1 -0.55 0.12 0.15 -0.76 0.16 0.21 0.11 -0.01 -0.03 16 17 18 A E E Frequencies -- 3464.1739 3581.2547 3581.2557 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2614 8.2525 8.2525 IR Inten -- 2.5343 27.9600 27.9623 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 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 0.00 -0.01 0.00 4 7 0.00 0.00 0.04 0.07 0.04 0.00 -0.04 0.07 0.00 5 1 -0.37 -0.41 -0.18 -0.47 -0.54 -0.27 -0.19 -0.19 -0.10 6 1 0.54 -0.11 -0.18 -0.57 0.13 0.22 0.48 -0.09 -0.18 7 1 -0.17 0.52 -0.18 0.05 -0.12 0.05 0.23 -0.72 0.28 8 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 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 7 and mass 14.00307 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 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 -- 24.55510 103.16212 103.16212 X 0.00000 -0.66436 0.74741 Y 0.00000 0.74741 0.66436 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 3. Rotational temperatures (Kelvin) 3.52732 0.83959 0.83959 Rotational constants (GHZ): 73.49760 17.49422 17.49422 Zero-point vibrational energy 183943.5 (Joules/Mol) 43.96355 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 376.09 908.23 917.30 917.30 1537.63 (Kelvin) 1537.63 1720.63 1731.35 1731.35 1911.03 2411.00 2411.00 3557.68 3644.46 3644.46 4984.17 5152.62 5152.62 Zero-point correction= 0.070060 (Hartree/Particle) Thermal correction to Energy= 0.073909 Thermal correction to Enthalpy= 0.074854 Thermal correction to Gibbs Free Energy= 0.047592 Sum of electronic and zero-point Energies= -83.154629 Sum of electronic and thermal Energies= -83.150780 Sum of electronic and thermal Enthalpies= -83.149836 Sum of electronic and thermal Free Energies= -83.177098 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.379 12.026 57.377 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 18.013 Vibrational 44.601 6.065 3.131 Vibration 1 0.669 1.743 1.652 Q Log10(Q) Ln(Q) Total Bot 0.128636D-21 -21.890637 -50.405055 Total V=0 0.216186D+11 10.334828 23.796820 Vib (Bot) 0.980173D-32 -32.008697 -73.702749 Vib (Bot) 1 0.742535D+00 -0.129283 -0.297685 Vib (V=0) 0.164728D+01 0.216768 0.499127 Vib (V=0) 1 0.139519D+01 0.144632 0.333028 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.192893D+04 3.285316 7.564720 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000119 -0.000000015 0.000221072 2 1 0.000032681 -0.000035784 -0.000016385 3 1 -0.000047206 -0.000010400 -0.000016405 4 7 0.000000112 0.000000066 -0.000163756 5 1 -0.000008531 0.000009847 -0.000002644 6 1 -0.000004341 -0.000012436 -0.000002673 7 1 0.000012727 0.000002474 -0.000002755 8 1 0.000014440 0.000046248 -0.000016454 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221072 RMS 0.000059183 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 --- 0.00261 0.01750 0.01750 0.04240 0.05829 Eigenvalues --- 0.05829 0.08902 0.08902 0.12347 0.14018 Eigenvalues --- 0.14018 0.19785 0.30433 0.50903 0.50903 Eigenvalues --- 0.61196 0.94790 0.94790 Angle between quadratic step and forces= 54.69 degrees. ClnCor: largest displacement from symmetrization is 4.28D-06 for atom 8. Linear search not attempted -- first point. ClnCor: largest displacement from symmetrization is 4.44D-16 for atom 3. TrRot= 0.000000 0.000000 0.000030 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z1 -1.77090 0.00022 0.00000 0.00107 0.00110 -1.76980 X2 1.64421 0.00003 0.00000 -0.00020 -0.00020 1.64401 Y2 -1.48010 -0.00004 0.00000 -0.00037 -0.00037 -1.48047 Z2 -2.34639 -0.00002 0.00000 0.00037 0.00040 -2.34599 X3 -2.10391 -0.00005 0.00000 -0.00022 -0.00022 -2.10413 Y3 -0.68388 -0.00001 0.00000 0.00036 0.00036 -0.68352 Z3 -2.34639 -0.00002 0.00000 0.00037 0.00040 -2.34599 X4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Y4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Z4 1.38225 -0.00016 0.00000 -0.00065 -0.00062 1.38163 X5 -1.33453 -0.00001 0.00000 -0.00035 -0.00035 -1.33488 Y5 1.20267 0.00001 0.00000 -0.00036 -0.00036 1.20230 Z5 2.07264 0.00000 0.00000 -0.00059 -0.00056 2.07208 X6 -0.37428 0.00000 0.00000 0.00049 0.00049 -0.37379 Y6 -1.75707 -0.00001 0.00000 -0.00013 -0.00013 -1.75719 Z6 2.07264 0.00000 0.00000 -0.00059 -0.00056 2.07208 X7 1.70880 0.00001 0.00000 -0.00014 -0.00014 1.70867 Y7 0.55440 0.00000 0.00000 0.00049 0.00049 0.55489 Z7 2.07264 0.00000 0.00000 -0.00059 -0.00056 2.07208 X8 0.45970 0.00001 0.00000 0.00042 0.00042 0.46012 Y8 2.16398 0.00005 0.00000 0.00001 0.00001 2.16399 Z8 -2.34639 -0.00002 0.00000 0.00037 0.00040 -2.34599 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000059 0.000300 YES Maximum Displacement 0.001099 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-1.741046D-07 Optimization completed. -- Stationary point found. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-048|Freq|RB3LYP|6-31G(d,p)|B1H6N1|OOP17 |30-Apr-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity pop=full||NH 3BH3 Frequency||0,1|B,0.,0.,-0.937118|H,0.870079,-0.783234,-1.241658|H ,-1.1133400411,-0.3618935173,-1.241658|N,0.,0.,0.731455|H,-0.706201,0. 636423,1.096794|H,-0.1980579856,-0.9297995062,1.096794|H,0.9042589856, 0.2933765062,1.096794|H,0.2432610411,1.1451275173,-1.241658||Version=E M64W-G09RevD.01|State=1-A|HF=-83.2246896|RMSD=6.071e-009|RMSF=5.918e-0 05|ZeroPoint=0.0700604|Thermal=0.0739094|Dipole=0.,0.,2.1885361|Dipole Deriv=0.3993809,0.0000567,-0.000001,0.0000016,0.3994034,-0.0000123,-0. 0000035,-0.0000097,0.7844588,-0.2704489,0.1494483,0.0653578,0.149447,- 0.2389741,-0.0588014,-0.0103458,0.0093428,-0.1964561,-0.3762886,-0.088 3736,-0.0836069,-0.0883672,-0.1331707,-0.0272109,0.0132765,0.0042957,- 0.1964549,-0.1988175,-0.0000001,0.0000174,0.0000544,-0.198816,-0.00002 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-0.00997721,-0.04704592,0.05016916||-0.00000012,0.00000002,-0.00022107 ,-0.00003268,0.00003578,0.00001639,0.00004721,0.00001040,0.00001640,-0 .00000011,-0.00000007,0.00016376,0.00000853,-0.00000985,0.00000264,0.0 0000434,0.00001244,0.00000267,-0.00001273,-0.00000247,0.00000275,-0.00 001444,-0.00004625,0.00001645|||@ THE SCIENTIFIC THEORIST IS NOT TO BE ENVIED. FOR NATURE, OR MORE PRECISELY EXPERIMENT, IS AN INEXORABLE AND NOT VERY FRIENDLY JUDGE OF HIS WORK. IT NEVER SAYS "YES" TO A THEORY. IN THE MOST FAVORABLE CASES IT SAYS "MAYBE", AND IN THE GREAT MAJORITY OF CASES SIMPLY "NO"... PROBABLY EVERY THEORY WILL SOME DAY EXPERIENCE ITS "NO" - MOST THEORIES, SOON AFTER CONCEPTION. -- A.EINSTEIN, NOV 11, 1922. Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue Apr 30 18:25:00 2019.