Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13852. 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 22-May-2019 ****************************************** %chk=C:\Users\hg3117\OneDrive - Imperial College London\Labs\Year 2\Term 3\Compu ting\Inorganic\3rdyearlab\NH3BH3\harrygemmill_nh3bh3_freq_opt.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 H -3.04087 1.24617 0. H -3.0411 -0.3211 -0.90492 H -3.04116 -0.32115 0.90486 H -0.75001 -0.84344 0.00006 H -0.75049 0.72378 -0.90498 H -0.75047 0.72386 0.90492 B -2.64576 0.20124 0. N -1.14551 0.20124 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 -3.040875 1.246169 0.000000 2 1 0 -3.041097 -0.321104 -0.904922 3 1 0 -3.041156 -0.321149 0.904863 4 1 0 -0.750011 -0.843441 0.000060 5 1 0 -0.750489 0.723780 -0.904978 6 1 0 -0.750471 0.723862 0.904921 7 5 0 -2.645761 0.201238 0.000000 8 7 0 -1.145511 0.201238 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 H 3.100730 2.518115 2.518095 0.000000 5 H 2.517488 2.517671 3.100735 1.809772 0.000000 6 H 2.517466 3.100718 2.517794 1.809755 1.809899 7 B 1.117137 1.117146 1.117140 2.164537 2.164276 8 N 2.164321 2.164479 2.164517 1.117038 1.117174 6 7 8 6 H 0.000000 7 B 2.164288 0.000000 8 N 1.117173 1.500250 0.000000 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 -1.228567 0.077245 1.042038 2 1 0 -1.228798 0.863817 -0.587849 3 1 0 -1.228850 -0.941018 -0.454091 4 1 0 1.062290 -0.077299 -1.041858 5 1 0 1.061814 0.941132 0.454162 6 1 0 1.061839 -0.863808 0.588055 7 5 0 -0.833457 -0.000009 -0.000035 8 7 0 0.666793 -0.000004 -0.000041 --------------------------------------------------------------------- Rotational constants (GHZ): 76.5501021 20.0983637 20.0980561 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 41.7274035041 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= 5.69D-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) = -83.1836754193 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0093 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= 1.41D+01 1.56D+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= 2.05D-01 1.25D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 7.69D-04 9.85D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 1.04D-06 2.63D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 4.60D-10 5.86D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 8.83D-14 9.91D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-15 Solved reduced A of dimension 124 with 27 vectors. Isotropic polarizability for W= 0.000000 23.81 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 -- -14.43760 -6.62437 -0.92391 -0.52664 -0.52662 Alpha occ. eigenvalues -- -0.51883 -0.36534 -0.25519 -0.25519 Alpha virt. eigenvalues -- -0.00031 0.06731 0.06734 0.23256 0.24782 Alpha virt. eigenvalues -- 0.24784 0.29801 0.45128 0.45130 0.49986 Alpha virt. eigenvalues -- 0.67091 0.69324 0.69327 0.73652 0.75662 Alpha virt. eigenvalues -- 0.75667 0.86745 0.97677 0.97679 1.13700 Alpha virt. eigenvalues -- 1.20112 1.20118 1.43831 1.58541 1.58546 Alpha virt. eigenvalues -- 1.78205 1.94185 1.94188 1.95620 2.01270 Alpha virt. eigenvalues -- 2.01280 2.12761 2.25398 2.25402 2.34314 Alpha virt. eigenvalues -- 2.45718 2.45721 2.57989 2.68577 2.73388 Alpha virt. eigenvalues -- 2.73400 2.87488 2.87492 2.94161 3.25557 Alpha virt. eigenvalues -- 3.25570 3.28269 3.48937 3.48940 3.63271 Alpha virt. eigenvalues -- 4.07178 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -14.43760 -6.62437 -0.92391 -0.52664 -0.52662 1 1 H 1S 0.00002 -0.00023 0.01230 0.02996 -0.00221 2 2S 0.00007 0.00620 0.01073 0.02817 -0.00208 3 3PX -0.00003 0.00028 0.00131 0.00076 -0.00006 4 3PY 0.00000 -0.00006 -0.00014 0.00001 0.00132 5 3PZ 0.00000 -0.00083 -0.00185 -0.00125 -0.00001 6 2 H 1S 0.00002 -0.00023 0.01230 -0.01238 0.02663 7 2S 0.00007 0.00620 0.01072 -0.01182 0.02516 8 3PX -0.00003 0.00028 0.00131 -0.00031 0.00067 9 3PY 0.00000 -0.00069 -0.00153 0.00108 -0.00058 10 3PZ 0.00000 0.00047 0.00104 0.00071 0.00109 11 3 H 1S 0.00002 -0.00023 0.01230 -0.01618 -0.02446 12 2S 0.00007 0.00620 0.01072 -0.01541 -0.02310 13 3PX -0.00003 0.00028 0.00131 -0.00040 -0.00061 14 3PY 0.00000 0.00075 0.00167 -0.00106 -0.00059 15 3PZ 0.00000 0.00036 0.00080 0.00070 -0.00111 16 4 H 1S 0.00028 0.00022 0.11638 -0.26022 0.01932 17 2S -0.00030 0.00141 0.01521 -0.16761 0.01245 18 3PX -0.00002 -0.00031 -0.00567 0.00692 -0.00052 19 3PY 0.00001 0.00001 0.00118 -0.00013 0.01008 20 3PZ 0.00007 0.00014 0.01587 -0.01186 0.00013 21 5 H 1S 0.00028 0.00022 0.11634 0.14630 0.21539 22 2S -0.00030 0.00141 0.01521 0.09428 0.13877 23 3PX -0.00002 -0.00031 -0.00566 -0.00396 -0.00576 24 3PY -0.00007 -0.00013 -0.01433 -0.00959 -0.00635 25 3PZ -0.00003 -0.00006 -0.00692 0.00461 -0.00936 26 6 H 1S 0.00028 0.00022 0.11634 0.11285 -0.23469 27 2S -0.00030 0.00141 0.01521 0.07272 -0.15120 28 3PX -0.00002 -0.00031 -0.00566 -0.00307 0.00628 29 3PY 0.00006 0.00011 0.01316 0.00933 -0.00635 30 3PZ -0.00004 -0.00008 -0.00896 0.00462 0.00962 31 7 B 1S -0.00001 0.99245 -0.04550 -0.00080 0.00002 32 2S -0.00003 0.05938 0.06008 0.00110 -0.00003 33 2PX 0.00040 0.00222 0.06925 0.00043 -0.00001 34 2PY 0.00000 0.00000 0.00000 0.01068 0.07155 35 2PZ 0.00000 0.00000 0.00000 0.07154 -0.01068 36 3S -0.00075 -0.02852 -0.02398 0.00060 -0.00002 37 3PX -0.00024 0.00060 -0.01092 0.00006 0.00000 38 3PY 0.00000 0.00000 0.00000 -0.00055 -0.00369 39 3PZ 0.00000 0.00000 0.00000 -0.00369 0.00055 40 4XX 0.00048 -0.00984 0.01877 0.00006 0.00000 41 4YY -0.00002 -0.01069 -0.00678 -0.00094 -0.00006 42 4ZZ -0.00002 -0.01069 -0.00678 0.00086 0.00007 43 4XY 0.00000 0.00000 0.00000 0.00154 0.01035 44 4XZ 0.00000 0.00000 0.00000 0.01034 -0.00154 45 4YZ 0.00000 0.00000 0.00000 0.00008 -0.00103 46 8 N 1S 0.99272 -0.00017 -0.20532 -0.00002 0.00000 47 2S 0.03441 0.00015 0.43882 0.00003 0.00000 48 2PX 0.00071 0.00032 0.03029 -0.00210 0.00006 49 2PY 0.00000 0.00000 0.00000 0.07140 0.47814 50 2PZ 0.00000 0.00000 0.00000 0.47814 -0.07140 51 3S 0.00415 0.00021 0.45330 0.00000 0.00000 52 3PX -0.00029 -0.00079 0.01862 -0.00119 0.00003 53 3PY 0.00000 0.00000 0.00000 0.03917 0.26234 54 3PZ 0.00000 0.00000 0.00000 0.26232 -0.03917 55 4XX -0.00842 -0.00015 -0.00762 0.00003 0.00000 56 4YY -0.00829 -0.00015 -0.00675 0.01109 0.00082 57 4ZZ -0.00829 -0.00015 -0.00675 -0.01111 -0.00082 58 4XY 0.00000 0.00000 0.00000 0.00206 0.01381 59 4XZ 0.00000 0.00000 0.00000 0.01382 -0.00206 60 4YZ 0.00000 0.00000 0.00000 -0.00095 0.01282 6 7 8 9 10 O O O O V Eigenvalues -- -0.51883 -0.36534 -0.25519 -0.25519 -0.00031 1 1 H 1S -0.09887 0.14865 0.26467 -0.06856 0.02331 2 2S -0.06770 0.15563 0.28822 -0.07466 -0.09525 3 3PX -0.00345 0.00048 0.00622 -0.00161 -0.00287 4 3PY 0.00058 -0.00055 0.00123 0.00627 -0.00015 5 3PZ 0.00776 -0.00739 -0.00513 0.00084 -0.00198 6 2 H 1S -0.09908 0.14864 -0.07295 0.26349 0.02331 7 2S -0.06791 0.15561 -0.07945 0.28690 -0.09513 8 3PX -0.00346 0.00048 -0.00171 0.00619 -0.00287 9 3PY 0.00644 -0.00613 0.00461 -0.00318 -0.00165 10 3PZ -0.00438 0.00417 0.00431 0.00422 0.00112 11 3 H 1S -0.09909 0.14865 -0.19171 -0.19492 0.02331 12 2S -0.06792 0.15561 -0.20875 -0.21223 -0.09511 13 3PX -0.00346 0.00048 -0.00450 -0.00458 -0.00287 14 3PY -0.00702 0.00668 -0.00526 -0.00138 0.00179 15 3PZ -0.00338 0.00322 0.00252 -0.00564 0.00086 16 4 H 1S 0.07549 0.04377 0.08533 -0.02210 -0.10244 17 2S 0.04508 0.06721 0.10929 -0.02831 -0.76792 18 3PX 0.00752 0.00841 0.00273 -0.00071 -0.00070 19 3PY 0.00050 0.00016 -0.00016 -0.00130 0.00084 20 3PZ 0.00664 0.00222 0.00230 -0.00050 0.01128 21 5 H 1S 0.07738 0.04375 -0.06181 -0.06284 -0.10257 22 2S 0.04633 0.06721 -0.07916 -0.08048 -0.76834 23 3PX 0.00747 0.00841 -0.00198 -0.00201 -0.00070 24 3PY -0.00609 -0.00200 0.00189 0.00112 -0.01019 25 3PZ -0.00289 -0.00096 -0.00011 0.00155 -0.00491 26 6 H 1S 0.07728 0.04375 -0.02354 0.08495 -0.10257 27 2S 0.04626 0.06721 -0.03014 0.10880 -0.76833 28 3PX 0.00747 0.00841 -0.00075 0.00272 -0.00070 29 3PY 0.00559 0.00184 -0.00122 0.00169 0.00936 30 3PZ -0.00375 -0.00125 -0.00068 -0.00157 -0.00636 31 7 B 1S 0.16694 -0.09256 0.00000 0.00000 -0.01154 32 2S -0.23275 0.15137 -0.00001 0.00000 0.01003 33 2PX -0.08279 -0.28274 0.00005 -0.00001 -0.08962 34 2PY 0.00004 0.00000 0.12372 0.36420 0.00001 35 2PZ 0.00035 0.00004 0.36420 -0.12372 0.00003 36 3S -0.12908 0.07272 0.00000 -0.00001 0.22993 37 3PX -0.01359 -0.03638 0.00003 -0.00001 -0.16899 38 3PY 0.00000 0.00000 0.05749 0.16926 0.00003 39 3PZ -0.00003 0.00000 0.16921 -0.05749 0.00012 40 4XX -0.01139 -0.03181 -0.00001 0.00000 -0.00028 41 4YY 0.00747 0.01877 -0.02009 0.00213 -0.00286 42 4ZZ 0.00748 0.01877 0.02009 -0.00213 -0.00285 43 4XY 0.00001 0.00000 -0.00313 -0.00921 0.00000 44 4XZ 0.00005 0.00000 -0.00920 0.00313 0.00000 45 4YZ 0.00000 0.00000 -0.00245 -0.02319 0.00000 46 8 N 1S 0.00329 0.04629 0.00001 0.00000 -0.12918 47 2S -0.00804 -0.11860 -0.00001 0.00000 0.21721 48 2PX 0.41963 0.35073 0.00000 0.00001 0.21465 49 2PY 0.00029 0.00001 -0.02583 -0.07605 0.00002 50 2PZ 0.00237 0.00007 -0.07603 0.02583 0.00021 51 3S 0.00222 -0.17252 -0.00007 0.00001 1.49454 52 3PX 0.24346 0.20165 -0.00001 0.00001 0.33776 53 3PY 0.00016 0.00001 -0.01283 -0.03778 0.00002 54 3PZ 0.00132 0.00006 -0.03774 0.01282 0.00032 55 4XX -0.00699 0.00729 0.00001 0.00000 -0.02049 56 4YY 0.00294 0.00084 -0.00695 0.00074 -0.03699 57 4ZZ 0.00284 0.00084 0.00695 -0.00074 -0.03697 58 4XY 0.00001 0.00000 -0.00631 -0.01858 0.00000 59 4XZ 0.00007 0.00000 -0.01858 0.00631 0.00000 60 4YZ -0.00001 0.00000 -0.00085 -0.00803 0.00000 11 12 13 14 15 V V V V V Eigenvalues -- 0.06731 0.06734 0.23256 0.24782 0.24784 1 1 H 1S 0.00016 -0.03025 0.02557 -0.10967 -0.01586 2 2S 0.00038 -0.06648 0.60750 -2.15527 -0.31178 3 3PX -0.00001 0.00220 0.01375 -0.00169 -0.00024 4 3PY -0.00190 0.00009 0.00027 -0.00196 0.01428 5 3PZ 0.00013 0.00137 0.00373 0.00156 -0.00085 6 2 H 1S -0.02626 0.01498 0.02542 0.06864 -0.08705 7 2S -0.05772 0.03288 0.60523 1.34857 -1.71077 8 3PX 0.00191 -0.00109 0.01376 0.00108 -0.00134 9 3PY 0.00046 -0.00149 0.00309 0.00567 0.00595 10 3PZ -0.00145 -0.00098 -0.00212 0.00988 0.00677 11 3 H 1S 0.02609 0.01526 0.02536 0.04113 0.10295 12 2S 0.05732 0.03355 0.60424 0.80813 2.02339 13 3PX -0.00190 -0.00111 0.01376 0.00065 0.00160 14 3PY 0.00065 0.00134 -0.00337 -0.00537 0.00351 15 3PZ 0.00138 -0.00118 -0.00164 0.01232 -0.00426 16 4 H 1S -0.00091 0.17022 -0.04464 0.07079 0.01024 17 2S -0.00691 1.30408 -0.40066 0.05272 0.00748 18 3PX -0.00004 0.00738 -0.00117 0.02368 0.00343 19 3PY 0.00930 -0.00055 0.00014 0.00023 -0.00168 20 3PZ -0.00065 -0.00814 0.00184 -0.00013 0.00011 21 5 H 1S -0.14700 -0.08589 -0.04457 -0.02652 -0.06643 22 2S -1.12546 -0.65757 -0.40046 -0.02036 -0.05027 23 3PX -0.00637 -0.00372 -0.00114 -0.00888 -0.02223 24 3PY -0.00430 -0.00720 -0.00166 0.00065 -0.00037 25 3PZ -0.00730 0.00545 -0.00080 -0.00144 0.00052 26 6 H 1S 0.14790 -0.08432 -0.04460 -0.04427 0.05616 27 2S 1.13239 -0.64559 -0.40049 -0.03370 0.04226 28 3PX 0.00641 -0.00365 -0.00115 -0.01481 0.01880 29 3PY -0.00326 0.00789 0.00152 -0.00070 -0.00067 30 3PZ 0.00780 0.00441 -0.00103 -0.00115 -0.00082 31 7 B 1S 0.00000 -0.00002 -0.02073 -0.00003 -0.00001 32 2S 0.00000 0.00003 -0.03917 -0.00004 -0.00002 33 2PX 0.00000 0.00009 0.22917 0.00024 0.00010 34 2PY 0.02428 0.00194 -0.00009 -0.01680 0.24049 35 2PZ -0.00193 0.02428 -0.00024 0.24045 0.01679 36 3S 0.00001 0.00009 -0.05743 0.00030 -0.00006 37 3PX 0.00000 0.00009 1.88381 0.00217 0.00094 38 3PY -0.07996 -0.00633 -0.00074 -0.15147 2.16778 39 3PZ 0.00633 -0.08001 -0.00194 2.16762 0.15150 40 4XX 0.00000 0.00000 -0.01053 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0.02309 0.01600 0.00012 0.00075 0.00020 55 4XX -0.00033 0.00004 0.00000 -0.00004 -0.00002 56 4YY 0.00046 0.00083 -0.00002 0.00001 -0.00006 57 4ZZ -0.00072 -0.00065 -0.00002 -0.00008 0.00000 58 4XY 0.00137 0.00029 -0.00001 0.00003 0.00006 59 4XZ 0.00064 0.00014 0.00000 0.00006 0.00000 60 4YZ 0.00174 0.00033 0.00002 0.00004 0.00001 31 32 33 34 35 31 7 B 1S 2.04691 32 2S 0.00149 0.16845 33 2PX 0.00000 0.00000 0.18320 34 2PY 0.00000 0.00000 0.00000 0.30636 35 2PZ 0.00000 0.00000 0.00000 0.00000 0.30636 36 3S -0.02206 0.06429 0.00000 0.00000 0.00000 37 3PX 0.00000 0.00000 0.01329 0.00000 0.00000 38 3PY 0.00000 0.00000 0.00000 0.08542 0.00000 39 3PZ 0.00000 0.00000 0.00000 0.00000 0.08540 40 4XX -0.00174 -0.00234 0.00000 0.00000 0.00000 41 4YY -0.00196 0.00008 0.00000 0.00000 0.00000 42 4ZZ -0.00196 0.00008 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 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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 0.00063 0.00005 0.00000 0.00000 -0.00039 47 2S -0.00930 -0.00033 0.00000 0.00000 0.00684 48 2PX 0.00823 0.00401 0.00000 0.00000 0.01019 49 2PY 0.00000 0.00000 -0.00448 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 -0.00448 0.00000 51 3S -0.02386 0.00165 0.00000 0.00000 0.01053 52 3PX 0.01690 0.00291 0.00000 0.00000 0.00804 53 3PY 0.00000 0.00000 -0.00791 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 -0.00790 0.00000 55 4XX 0.00098 -0.00007 0.00000 0.00000 -0.00028 56 4YY -0.00007 0.00000 0.00000 0.00000 -0.00006 57 4ZZ -0.00007 0.00001 0.00000 0.00000 -0.00006 58 4XY 0.00000 0.00000 0.00080 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 0.00080 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 41 4YY 0.00195 42 4ZZ 0.00011 0.00195 43 4XY 0.00000 0.00000 0.00041 44 4XZ 0.00000 0.00000 0.00000 0.00041 45 4YZ 0.00000 0.00000 0.00000 0.00000 0.00109 46 8 N 1S 0.00000 0.00000 0.00000 0.00000 0.00000 47 2S -0.00039 -0.00039 0.00000 0.00000 0.00000 48 2PX -0.00104 -0.00104 0.00000 0.00000 0.00000 49 2PY 0.00000 0.00000 0.00153 0.00000 0.00000 50 2PZ 0.00000 0.00000 0.00000 0.00153 0.00000 51 3S -0.00251 -0.00251 0.00000 0.00000 0.00000 52 3PX -0.00422 -0.00422 0.00000 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00149 0.00000 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00149 0.00000 55 4XX 0.00003 0.00003 0.00000 0.00000 0.00000 56 4YY 0.00003 0.00000 0.00000 0.00000 0.00000 57 4ZZ 0.00000 0.00003 0.00000 0.00000 0.00000 58 4XY 0.00000 0.00000 -0.00019 0.00000 0.00000 59 4XZ 0.00000 0.00000 0.00000 -0.00019 0.00000 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00002 46 47 48 49 50 46 8 N 1S 2.05959 47 2S -0.02731 0.41575 48 2PX 0.00000 0.00000 0.60005 49 2PY 0.00000 0.00000 0.00000 0.48033 50 2PZ 0.00000 0.00000 0.00000 0.00000 0.48035 51 3S -0.03332 0.34045 0.00000 0.00000 0.00000 52 3PX 0.00000 0.00000 0.18015 0.00000 0.00000 53 3PY 0.00000 0.00000 0.00000 0.13651 0.00000 54 3PZ 0.00000 0.00000 0.00000 0.00000 0.13650 55 4XX -0.00065 -0.00565 0.00000 0.00000 0.00000 56 4YY -0.00069 -0.00429 0.00000 0.00000 0.00000 57 4ZZ -0.00069 -0.00429 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 0.47053 52 3PX 0.00000 0.20056 53 3PY 0.00000 0.00000 0.14389 54 3PZ 0.00000 0.00000 0.00000 0.14387 55 4XX -0.00638 0.00000 0.00000 0.00000 0.00046 56 4YY -0.00433 0.00000 0.00000 0.00000 0.00007 57 4ZZ -0.00433 0.00000 0.00000 0.00000 0.00007 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 0.00059 57 4ZZ -0.00003 0.00059 58 4XY 0.00000 0.00000 0.00116 59 4XZ 0.00000 0.00000 0.00000 0.00116 60 4YZ 0.00000 0.00000 0.00000 0.00000 0.00046 Gross orbital populations: 1 1 1 H 1S 0.54595 2 2S 0.55154 3 3PX 0.00149 4 3PY 0.00169 5 3PZ 0.00403 6 2 H 1S 0.54594 7 2S 0.55152 8 3PX 0.00149 9 3PY 0.00329 10 3PZ 0.00242 11 3 H 1S 0.54594 12 2S 0.55151 13 3PX 0.00149 14 3PY 0.00359 15 3PZ 0.00212 16 4 H 1S 0.46662 17 2S 0.21256 18 3PX 0.00505 19 3PY 0.00276 20 3PZ 0.01188 21 5 H 1S 0.46655 22 2S 0.21262 23 3PX 0.00505 24 3PY 0.01019 25 3PZ 0.00445 26 6 H 1S 0.46655 27 2S 0.21262 28 3PX 0.00505 29 3PY 0.00901 30 3PZ 0.00563 31 7 B 1S 1.99128 32 2S 0.50950 33 2PX 0.43651 34 2PY 0.64585 35 2PZ 0.64584 36 3S 0.21172 37 3PX 0.02198 38 3PY 0.27143 39 3PZ 0.27136 40 4XX 0.01644 41 4YY 0.00697 42 4ZZ 0.00697 43 4XY 0.00625 44 4XZ 0.00625 45 4YZ 0.00911 46 8 N 1S 1.99176 47 2S 0.80101 48 2PX 0.92189 49 2PY 0.76840 50 2PZ 0.76844 51 3S 0.85644 52 3PX 0.50855 53 3PY 0.46134 54 3PZ 0.46131 55 4XX -0.01167 56 4YY -0.00830 57 4ZZ -0.00830 58 4XY 0.00845 59 4XZ 0.00845 60 4YZ 0.00419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.748096 -0.017996 -0.017997 0.005360 -0.003240 -0.003242 2 H -0.017996 0.748030 -0.017981 -0.003235 -0.003238 0.005358 3 H -0.017997 -0.017981 0.748013 -0.003236 0.005357 -0.003236 4 H 0.005360 -0.003235 -0.003236 0.454182 -0.021390 -0.021391 5 H -0.003240 -0.003238 0.005357 -0.021390 0.454184 -0.021379 6 H -0.003242 0.005358 -0.003236 -0.021391 -0.021379 0.454191 7 B 0.422629 0.422630 0.422636 -0.033096 -0.033125 -0.033125 8 N -0.028924 -0.028907 -0.028906 0.321677 0.321686 0.321683 7 8 1 H 0.422629 -0.028924 2 H 0.422630 -0.028907 3 H 0.422636 -0.028906 4 H -0.033096 0.321677 5 H -0.033125 0.321686 6 H -0.033125 0.321683 7 B 3.638191 0.250714 8 N 0.250714 6.402937 Mulliken charges: 1 1 H -0.104687 2 H -0.104662 3 H -0.104651 4 H 0.301129 5 H 0.301144 6 H 0.301141 7 B -0.057456 8 N -0.531959 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.371455 8 N 0.371455 APT charges: 1 1 H -0.201315 2 H -0.201310 3 H -0.201276 4 H 0.144205 5 H 0.144265 6 H 0.144243 7 B 0.269666 8 N -0.098478 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 7 B -0.334236 8 N 0.334236 Electronic spatial extent (au): = 109.4370 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.6587 Y= 0.0000 Z= 0.0003 Tot= 5.6587 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1935 YY= -14.9498 ZZ= -14.9505 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8289 YY= 0.4148 ZZ= 0.4141 XY= 0.0000 XZ= -0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.6007 YYY= 0.4288 ZZZ= -1.8972 XYY= 7.5297 XXY= -0.0002 XXZ= -0.0011 XZZ= 7.5299 YZZ= -0.4287 YYZ= 1.8987 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -95.6001 YYYY= -31.3543 ZZZZ= -31.3548 XXXY= -0.0004 XXXZ= -0.0035 YYYX= 0.2666 YYYZ= 0.0002 ZZZX= -1.1798 ZZZY= -0.0001 XXYY= -20.6875 XXZZ= -20.6859 YYZZ= -10.4509 XXYZ= 0.0002 YYXZ= 1.1798 ZZXY= -0.2666 N-N= 4.172740350406D+01 E-N=-2.756667035688D+02 KE= 8.241612091695D+01 Orbital energies and kinetic energies (alpha): 1 2 1 O -14.437604 21.961235 2 O -6.624366 10.785407 3 O -0.923910 1.855996 4 O -0.526638 1.264861 5 O -0.526622 1.264784 6 O -0.518827 1.339930 7 O -0.365337 1.173343 8 O -0.255194 0.781250 9 O -0.255189 0.781256 10 V -0.000307 1.164125 11 V 0.067306 1.162882 12 V 0.067338 1.162825 13 V 0.232556 0.919251 14 V 0.247818 0.654692 15 V 0.247837 0.654763 16 V 0.298012 1.122317 17 V 0.451285 1.358818 18 V 0.451295 1.358808 19 V 0.499863 1.735791 20 V 0.670914 2.017636 21 V 0.693242 1.728062 22 V 0.693266 1.728113 23 V 0.736524 2.343180 24 V 0.756621 2.808216 25 V 0.756665 2.808284 26 V 0.867445 2.114986 27 V 0.976769 2.052939 28 V 0.976791 2.052986 29 V 1.136995 2.638999 30 V 1.201122 2.124491 31 V 1.201176 2.124598 32 V 1.438305 2.440541 33 V 1.585407 2.559960 34 V 1.585457 2.560050 35 V 1.782055 3.126654 36 V 1.941846 3.000801 37 V 1.941882 3.000636 38 V 1.956202 2.824057 39 V 2.012704 3.247794 40 V 2.012797 3.248101 41 V 2.127610 2.824072 42 V 2.253981 3.105448 43 V 2.254017 3.105389 44 V 2.343141 3.794826 45 V 2.457185 3.281815 46 V 2.457214 3.281811 47 V 2.579888 3.656430 48 V 2.685765 3.451869 49 V 2.733879 3.770341 50 V 2.733998 3.770435 51 V 2.874883 3.790430 52 V 2.874922 3.790361 53 V 2.941611 5.036289 54 V 3.255568 4.690147 55 V 3.255700 4.690327 56 V 3.282687 4.365820 57 V 3.489369 4.926801 58 V 3.489403 4.926962 59 V 3.632712 8.031285 60 V 4.071780 9.378253 Total kinetic energy from orbitals= 8.241612091695D+01 Exact polarizability: 23.878 0.000 23.769 -0.001 0.000 23.768 Approx polarizability: 28.124 0.000 31.482 -0.001 0.000 31.480 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 --- -798.6159 -403.1874 -402.1497 -0.0007 0.0006 0.0009 Low frequencies --- 641.0195 641.6344 912.1445 Diagonal vibrational polarizability: 2.3866643 1.1915045 1.1914140 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 -- 395.1316 552.8033 553.6748 Red. masses -- 1.0078 1.1316 1.1318 Frc consts -- 0.0927 0.2037 0.2044 IR Inten -- 0.0000 0.1009 0.1028 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.41 -0.03 0.65 -0.03 0.15 -0.09 -0.32 0.00 2 1 0.00 -0.23 -0.34 -0.41 0.07 0.26 -0.52 -0.21 -0.10 3 1 0.00 -0.18 0.37 -0.24 -0.08 0.29 0.61 -0.18 0.05 4 1 0.00 0.41 -0.03 0.27 -0.01 0.10 -0.04 -0.11 -0.01 5 1 0.00 -0.18 0.37 -0.10 -0.01 0.11 0.26 -0.10 0.00 6 1 0.00 -0.23 -0.34 -0.17 0.00 0.11 -0.22 -0.10 -0.01 7 5 0.00 0.00 0.00 0.00 0.01 -0.11 0.00 0.11 0.01 8 7 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 4 5 6 A A A Frequencies -- 996.6194 1042.0982 1056.0492 Red. masses -- 1.7199 1.8452 1.0633 Frc consts -- 1.0065 1.1806 0.6987 IR Inten -- 23.3798 33.4287 0.3707 Atom AN X Y Z X Y Z X Y Z 1 1 0.50 0.01 0.12 -0.47 -0.05 -0.27 0.22 0.51 0.08 2 1 0.50 0.10 -0.07 -0.45 -0.21 0.15 -0.34 -0.25 -0.04 3 1 0.50 -0.11 -0.05 -0.47 0.23 0.15 0.08 0.26 -0.63 4 1 -0.22 0.00 -0.02 -0.13 0.00 -0.02 0.07 -0.05 0.02 5 1 -0.22 0.01 0.01 -0.13 0.02 0.01 0.02 -0.03 0.05 6 1 -0.22 -0.01 0.01 -0.13 -0.02 0.01 -0.11 -0.01 0.03 7 5 0.16 0.00 0.00 0.27 0.00 0.00 0.01 -0.05 0.05 8 7 -0.19 0.00 0.00 -0.09 0.00 0.00 0.00 0.01 -0.01 7 8 9 A A A Frequencies -- 1056.7387 1259.7211 1260.8050 Red. masses -- 1.0625 1.2866 1.2871 Frc consts -- 0.6990 1.2030 1.2055 IR Inten -- 0.3236 25.6550 25.7180 Atom AN X Y Z X Y Z X Y Z 1 1 -0.24 0.48 -0.17 -0.25 0.03 -0.01 0.10 0.08 0.00 2 1 -0.08 0.35 0.59 0.04 0.05 0.07 -0.27 0.00 0.01 3 1 0.32 -0.24 0.10 0.21 -0.03 0.05 0.16 0.03 -0.07 4 1 -0.08 -0.05 -0.02 0.65 0.10 0.14 -0.27 0.20 -0.07 5 1 0.10 -0.02 -0.03 -0.56 0.05 0.18 -0.43 0.16 -0.12 6 1 -0.03 -0.04 -0.05 -0.10 0.11 0.20 0.70 0.14 -0.06 7 5 0.00 -0.05 -0.05 0.00 0.04 0.08 0.00 0.08 -0.04 8 7 0.00 0.01 0.01 0.00 -0.05 -0.11 0.00 -0.11 0.05 10 11 12 A A A Frequencies -- 1547.6658 1714.9572 1715.3399 Red. masses -- 1.2329 1.0533 1.0533 Frc consts -- 1.7400 1.8252 1.8260 IR Inten -- 57.6422 21.6171 21.6086 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.02 -0.01 2 1 0.00 -0.01 0.01 0.01 -0.01 0.00 0.00 0.01 0.02 3 1 0.00 0.01 0.01 0.00 0.01 -0.02 -0.01 -0.01 0.00 4 1 0.53 0.02 0.20 0.21 0.52 0.07 -0.20 0.53 -0.14 5 1 0.54 -0.18 -0.09 0.07 0.28 -0.67 0.28 -0.21 0.10 6 1 0.53 0.17 -0.12 -0.28 -0.24 -0.09 -0.08 0.37 0.62 7 5 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 8 7 -0.13 0.00 0.00 0.00 -0.04 0.05 0.00 -0.05 -0.04 13 14 15 A A A Frequencies -- 2468.7907 2539.2150 2539.9036 Red. masses -- 1.0238 1.0896 1.0897 Frc consts -- 3.6763 4.1392 4.1417 IR Inten -- 6.9931 13.7993 13.8041 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.02 2 1 0.00 -0.01 0.01 0.02 -0.01 0.01 -0.01 0.01 0.00 3 1 0.00 0.01 0.00 -0.02 -0.01 -0.01 -0.01 -0.01 0.00 4 1 -0.17 0.04 0.54 -0.01 -0.01 0.02 -0.28 0.06 0.76 5 1 -0.17 -0.50 -0.24 0.25 0.60 0.30 0.13 0.33 0.14 6 1 -0.17 0.46 -0.31 -0.24 0.53 -0.37 0.15 -0.33 0.21 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.03 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 -0.08 16 17 18 A A A Frequencies -- 3097.6848 3180.3060 3180.4813 Red. masses -- 1.0385 1.1118 1.1118 Frc consts -- 5.8712 6.6252 6.6263 IR Inten -- 87.4095 181.9757 182.0025 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.04 0.54 0.21 -0.05 -0.56 -0.19 0.03 0.51 2 1 -0.20 0.45 -0.30 -0.27 0.60 -0.40 -0.09 0.18 -0.14 3 1 -0.20 -0.49 -0.24 0.06 0.14 0.08 0.28 0.67 0.32 4 1 0.00 0.00 0.01 0.01 0.00 -0.02 -0.01 0.00 0.01 5 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.02 0.01 6 1 0.00 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 7 5 0.06 0.00 0.00 0.00 -0.06 0.08 0.00 -0.08 -0.06 8 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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 -- 23.57595 89.79543 89.79680 X 1.00000 0.00000 0.00000 Y 0.00000 1.00000 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.67382 0.96457 0.96455 Rotational constants (GHZ): 76.55010 20.09836 20.09806 Zero-point vibrational energy 180384.8 (Joules/Mol) 43.11300 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 568.51 795.36 796.61 1433.91 1499.35 (Kelvin) 1519.42 1520.41 1812.46 1814.01 2226.74 2467.44 2467.99 3552.03 3653.36 3654.35 4456.87 4575.75 4576.00 Zero-point correction= 0.068705 (Hartree/Particle) Thermal correction to Energy= 0.072389 Thermal correction to Enthalpy= 0.073333 Thermal correction to Gibbs Free Energy= 0.045502 Sum of electronic and zero-point Energies= -83.114970 Sum of electronic and thermal Energies= -83.111286 Sum of electronic and thermal Enthalpies= -83.110342 Sum of electronic and thermal Free Energies= -83.138173 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 45.425 11.536 58.575 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 19.880 Vibrational 43.647 5.574 2.462 Vibration 1 0.762 1.481 0.981 Vibration 2 0.908 1.134 0.538 Vibration 3 0.909 1.132 0.537 Q Log10(Q) Ln(Q) Total Bot 0.117614D-20 -20.929541 -48.192049 Total V=0 0.470406D+11 10.672473 24.574278 Vib (Bot) 0.350249D-31 -31.455623 -72.429248 Vib (Bot) 1 0.452683D+00 -0.344206 -0.792564 Vib (Bot) 2 0.283121D+00 -0.548029 -1.261883 Vib (Bot) 3 0.282437D+00 -0.549078 -1.264298 Vib (V=0) 0.140085D+01 0.146391 0.337079 Vib (V=0) 1 0.117448D+01 0.069845 0.160824 Vib (V=0) 2 0.107459D+01 0.031244 0.071942 Vib (V=0) 3 0.107426D+01 0.031108 0.071629 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.493558D+04 3.693339 8.504226 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.011212861 0.052305292 -0.000002509 2 1 -0.011202027 -0.026147668 -0.045292725 3 1 -0.011216069 -0.026149507 0.045295365 4 1 -0.015277955 0.058006408 0.000003067 5 1 -0.015244179 -0.029035612 0.050298242 6 1 -0.015252532 -0.029040997 -0.050292600 7 5 -0.017058555 -0.000016286 -0.000007189 8 7 0.096464178 0.000078371 -0.000001650 ------------------------------------------------------------------- Cartesian Forces: Max 0.096464178 RMS 0.034754306 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 --- 0.00595 0.01997 0.02003 0.04693 0.04899 Eigenvalues --- 0.04902 0.09830 0.09838 0.12977 0.14202 Eigenvalues --- 0.14203 0.22225 0.40788 0.52158 0.52193 Eigenvalues --- 0.71558 0.75961 0.75982 Quadratic step=6.473D-01 exceeds max=3.000D-01 adjusted using Lamda=-2.291D-01. Angle between NR and scaled steps= 19.82 degrees. Angle between quadratic step and forces= 18.71 degrees. Linear search not attempted -- first point. TrRot= 0.008720 0.000032 -0.000010 0.000002 0.000002 0.000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) X1 -5.74642 -0.01121 0.00000 -0.01351 -0.00480 -5.75122 Y1 2.35492 0.05231 0.00000 0.10430 0.10431 2.45923 Z1 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 X2 -5.74684 -0.01120 0.00000 -0.01342 -0.00470 -5.75154 Y2 -0.60680 -0.02615 0.00000 -0.05220 -0.05219 -0.65899 Z2 -1.71005 -0.04529 0.00000 -0.09034 -0.09034 -1.80040 X3 -5.74695 -0.01122 0.00000 -0.01349 -0.00476 -5.75171 Y3 -0.60688 -0.02615 0.00000 -0.05217 -0.05216 -0.65904 Z3 1.70994 0.04530 0.00000 0.09036 0.09036 1.80030 X4 -1.41732 -0.01528 0.00000 -0.01896 -0.01023 -1.42755 Y4 -1.59387 0.05801 0.00000 0.12138 0.12141 -1.47247 Z4 0.00011 0.00000 0.00000 0.00001 0.00000 0.00011 X5 -1.41822 -0.01524 0.00000 -0.01880 -0.01008 -1.42830 Y5 1.36775 -0.02904 0.00000 -0.06073 -0.06071 1.30704 Z5 -1.71016 0.05030 0.00000 0.10531 0.10530 -1.60486 X6 -1.41818 -0.01525 0.00000 -0.01878 -0.01006 -1.42825 Y6 1.36790 -0.02904 0.00000 -0.06080 -0.06078 1.30712 Z6 1.71005 -0.05029 0.00000 -0.10529 -0.10529 1.60476 X7 -4.99976 -0.01706 0.00000 -0.06096 -0.05224 -5.05201 Y7 0.38029 -0.00002 0.00000 0.00001 0.00002 0.38030 Z7 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00001 X8 -2.16470 0.09646 0.00000 0.08817 0.09688 -2.06782 Y8 0.38029 0.00008 0.00000 0.00008 0.00010 0.38039 Z8 0.00000 0.00000 0.00000 -0.00003 -0.00003 -0.00003 Item Value Threshold Converged? Maximum Force 0.096464 0.000450 NO RMS Force 0.034754 0.000300 NO Maximum Displacement 0.121405 0.001800 NO RMS Displacement 0.061045 0.001200 NO Predicted change in Energy=-3.450818D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-010|Freq|RB3LYP|6-31G(d,p)|B1H6N1|HG31 17|22-May-2019|0||# freq b3lyp/6-31g(d,p) geom=connectivity pop=full|| NH3BH3 Frequency||0,1|H,-3.04087483,1.24616939,0.|H,-3.04109683,-0.321 10361,-0.904922|H,-3.04115583,-0.32114861,0.904863|H,-0.75001083,-0.84 344061,0.00006|H,-0.75048883,0.72378039,-0.904978|H,-0.75047083,0.7238 6239,0.904921|B,-2.64576083,0.20123839,0.|N,-1.14551083,0.20123839,0.| |Version=EM64W-G09RevD.01|State=1-A|HF=-83.1836754|RMSD=6.493e-009|RMS F=3.475e-002|ZeroPoint=0.0687049|Thermal=0.0723891|Dipole=2.2262911,0. 0001458,0.0000122|DipoleDeriv=-0.1812121,0.0332597,-0.000022,0.1054458 ,-0.3734771,0.000005,-0.000009,0.0000047,-0.0492567,-0.1812236,-0.0166 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00335130,-0.00721308,0.00468751,0.00457543,-0.00651480,0.06317339,-0.0 0793586,-0.00969435,0.02046867,0.00457103,0.00797268,-0.01026760,0.053 99129,0.08727542,-0.00070474,-0.00007410,0.00208572,0.00650731,0.01027 329,-0.01557403,-0.09343172,-0.12812085,0.23511737,-0.00743062,-0.0019 8272,0.00000190,0.00190879,-0.00158131,-0.00048953,0.00184061,-0.00153 974,0.00051127,0.08413264,0.00136529,0.00313568,-0.00000046,-0.0011555 9,0.00049778,0.00045113,-0.00115484,0.00049941,-0.00045397,-0.05040605 ,0.20966202,0.00000027,0.00000109,0.00179830,-0.00005149,0.00005216,-0 .00037000,0.00006733,-0.00005963,-0.00036313,0.00003879,-0.00000535,0. 07379097,0.00184055,0.00120979,-0.00109414,0.00189702,0.00036321,-0.00 160241,-0.00742944,0.00099245,-0.00171843,0.00212580,0.00535462,-0.010 81654,0.08423967,0.00064574,0.00007193,-0.00030382,0.00053786,-0.00036 195,-0.00044830,-0.00068228,0.00213258,-0.00057875,-0.01203903,-0.0111 8786,0.02349760,0.02517847,0.10776059,-0.00096125,-0.00070123,0.000063 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1,-0.08706151,-0.11934899,-0.04572054,-0.08712190,0.11942648,0.0301911 6,-0.00183452,0.00000444,-0.01507425,-0.00016895,0.00096400,-0.0150656 7,-0.00017023,-0.00095983,0.00020689,0.52087559,-0.00005036,0.00001775 ,-0.01817063,-0.07914700,-0.11935852,-0.22496566,0.07910677,0.11943306 ,-0.22493816,-0.00001072,-0.00000860,0.00039200,0.02608409,0.00097309, -0.00127213,-0.02610396,-0.00096426,-0.00127741,0.00015045,-0.00010000 ,0.52084565,-0.01484357,-0.00184870,-0.00001143,-0.01482794,0.00093126 ,0.00160764,-0.01479424,0.00091695,-0.00161873,-0.07490990,0.03527457, -0.00005022,-0.07505550,-0.01763428,0.03043769,-0.07512992,-0.01759128 ,-0.03050608,-0.21135868,-0.00012248,-0.00002927,0.48091975,0.02981872 ,0.00089019,0.00000280,-0.01489331,-0.00070621,0.00092827,-0.01490081, -0.00069972,-0.00092469,0.04939633,-0.18959044,-0.00000293,-0.02471563 ,-0.10604756,0.04819871,-0.02468726,-0.10605266,-0.04815170,-0.0000920 1,-0.05057605,0.00000749,0.00007396,0.45278244,-0.00002023,-0.00000687 ,-0.00123090,-0.02579455,0.00092879,0.00036696,0.02577997,-0.00091850, 0.00037331,-0.00005620,0.00001343,-0.07818855,0.04271227,0.04820072,-0 .16159602,-0.04277868,-0.04815826,-0.16163222,-0.00001299,-0.00000135, -0.05061366,0.00017040,-0.00005795,0.45252107||0.01121286,-0.05230529, 0.00000251,0.01120203,0.02614767,0.04529273,0.01121607,0.02614951,-0.0 4529536,0.01527795,-0.05800641,-0.00000307,0.01524418,0.02903561,-0.05 029824,0.01525253,0.02904100,0.05029260,0.01705856,0.00001629,0.000007 19,-0.09646418,-0.00007837,0.00000165|||@ I SUPPOSE A BABY LLAMA HAS A MMAMA AND A PPOPA. -- RICHARD AMOUR Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 22 16:04:42 2019.