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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 C.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, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 18-Jan-2013 ****************************************** %chk=\\ic.ac.uk\homes\jd2210\3rdyearlab\NH3BH3\NH3_frequency_621g_JND.chk --------------------------------------------------- # opt freq b3lyp/6-31g(d,p) integral=grid=ultrafine --------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ Nh3Bh3 optimisation 321g ------------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H 1.09684 -0.80378 -0.50759 H 1.09691 0.84145 -0.44228 H 1.09696 -0.03774 0.94984 H -1.2413 0.99038 0.62453 H -1.24141 0.0457 -1.16992 H -1.2414 -1.03604 0.54539 B -0.93723 0.00001 0.00002 N 0.73136 0. -0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 estimate D2E/DX2 ! ! R2 R(2,8) 1.0185 estimate D2E/DX2 ! ! R3 R(3,8) 1.0185 estimate D2E/DX2 ! ! R4 R(4,7) 1.2097 estimate D2E/DX2 ! ! R5 R(5,7) 1.2097 estimate D2E/DX2 ! ! R6 R(6,7) 1.2097 estimate D2E/DX2 ! ! R7 R(7,8) 1.6686 estimate D2E/DX2 ! ! A1 A(4,7,5) 113.901 estimate D2E/DX2 ! ! A2 A(4,7,6) 113.9061 estimate D2E/DX2 ! ! A3 A(4,7,8) 104.5593 estimate D2E/DX2 ! ! A4 A(5,7,6) 113.9 estimate D2E/DX2 ! ! A5 A(5,7,8) 104.5627 estimate D2E/DX2 ! ! A6 A(6,7,8) 104.5635 estimate D2E/DX2 ! ! A7 A(1,8,2) 107.8675 estimate D2E/DX2 ! ! A8 A(1,8,3) 107.8625 estimate D2E/DX2 ! ! A9 A(1,8,7) 111.0305 estimate D2E/DX2 ! ! A10 A(2,8,3) 107.8643 estimate D2E/DX2 ! ! A11 A(2,8,7) 111.0344 estimate D2E/DX2 ! ! A12 A(3,8,7) 111.0356 estimate D2E/DX2 ! ! D1 D(4,7,8,1) -179.9626 estimate D2E/DX2 ! ! D2 D(4,7,8,2) -59.9605 estimate D2E/DX2 ! ! D3 D(4,7,8,3) 60.0409 estimate D2E/DX2 ! ! D4 D(5,7,8,1) -59.9649 estimate D2E/DX2 ! ! D5 D(5,7,8,2) 60.0372 estimate D2E/DX2 ! ! D6 D(5,7,8,3) -179.9614 estimate D2E/DX2 ! ! D7 D(6,7,8,1) 60.0336 estimate D2E/DX2 ! ! D8 D(6,7,8,2) -179.9644 estimate D2E/DX2 ! ! D9 D(6,7,8,3) -59.963 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 38 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.096842 -0.803777 -0.507589 2 1 0 1.096912 0.841450 -0.442276 3 1 0 1.096958 -0.037741 0.949839 4 1 0 -1.241303 0.990382 0.624529 5 1 0 -1.241412 0.045702 -1.169921 6 1 0 -1.241398 -1.036042 0.545386 7 5 0 -0.937226 0.000005 0.000019 8 7 0 0.731362 0.000000 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646523 0.000000 3 H 1.646483 1.646500 0.000000 4 H 3.157154 2.574394 2.574942 0.000000 5 H 2.574438 2.574964 3.157265 2.027923 0.000000 6 H 2.574892 3.157237 2.574509 2.027969 2.027917 7 B 2.245254 2.245300 2.245326 1.209679 1.209701 8 N 1.018465 1.018462 1.018477 2.293973 2.294040 6 7 8 6 H 0.000000 7 B 1.209686 0.000000 8 N 2.294040 1.668588 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 1.096842 0.801502 0.511173 2 1 0 1.096912 -0.843417 0.438514 3 1 0 1.096958 0.041982 -0.949661 4 1 0 -1.241303 -0.987583 -0.628945 5 1 0 -1.241412 -0.050926 1.169705 6 1 0 -1.241398 1.038467 -0.540754 7 5 0 -0.937226 -0.000005 -0.000019 8 7 0 0.731362 0.000000 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4894861 17.4947480 17.4946248 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4353612273 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=2764934. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246888799 A.U. after 11 cycles Convg = 0.3996D-08 -V/T = 2.0104 ********************************************************************** 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 -- -14.41332 -6.67460 -0.94735 -0.54781 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34676 -0.26709 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18552 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65288 0.66871 0.78880 0.80146 Alpha virt. eigenvalues -- 0.80147 0.88742 0.95673 0.95675 0.99952 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44150 1.54896 1.54899 Alpha virt. eigenvalues -- 1.66070 1.76080 1.76082 2.00532 2.08650 Alpha virt. eigenvalues -- 2.18125 2.18126 2.27050 2.27053 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44341 2.44762 2.69185 2.69188 Alpha virt. eigenvalues -- 2.72485 2.90676 2.90678 3.04093 3.16381 Alpha virt. eigenvalues -- 3.21926 3.21927 3.40207 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418989 -0.021360 -0.021364 0.003400 -0.001439 -0.001433 2 H -0.021360 0.418981 -0.021364 -0.001438 -0.001434 0.003399 3 H -0.021364 -0.021364 0.418995 -0.001434 0.003399 -0.001439 4 H 0.003400 -0.001438 -0.001434 0.766680 -0.020046 -0.020040 5 H -0.001439 -0.001434 0.003399 -0.020046 0.766681 -0.020048 6 H -0.001433 0.003399 -0.001439 -0.020040 -0.020048 0.766669 7 B -0.017512 -0.017509 -0.017509 0.417388 0.417387 0.417389 8 N 0.338504 0.338508 0.338504 -0.027565 -0.027557 -0.027558 7 8 1 H -0.017512 0.338504 2 H -0.017509 0.338508 3 H -0.017509 0.338504 4 H 0.417388 -0.027565 5 H 0.417387 -0.027557 6 H 0.417389 -0.027558 7 B 3.581784 0.182674 8 N 0.182674 6.476222 Mulliken atomic charges: 1 1 H 0.302216 2 H 0.302218 3 H 0.302212 4 H -0.116944 5 H -0.116943 6 H -0.116938 7 B 0.035909 8 N -0.591730 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314915 8 N 0.314915 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5623 Y= 0.0001 Z= 0.0000 Tot= 5.5623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1046 YY= -15.5735 ZZ= -15.5738 XY= -0.0001 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3539 YY= 0.1771 ZZ= 0.1768 XY= -0.0001 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3859 YYY= -0.2088 ZZZ= -1.5765 XYY= 8.1055 XXY= -0.0001 XXZ= -0.0003 XZZ= 8.1055 YZZ= 0.2092 YYZ= 1.5768 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7173 YYYY= -34.2844 ZZZZ= -34.2842 XXXY= -0.0003 XXXZ= -0.0003 YYYX= -0.1045 YYYZ= 0.0000 ZZZX= -0.7768 ZZZY= -0.0001 XXYY= -23.5218 XXZZ= -23.5218 YYZZ= -11.4281 XXYZ= -0.0002 YYXZ= 0.7767 ZZXY= 0.1043 N-N= 4.043536122729D+01 E-N=-2.729588895804D+02 KE= 8.236781410684D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000020806 -0.000010110 -0.000010703 2 1 -0.000023085 0.000011933 -0.000012062 3 1 -0.000031289 0.000003688 0.000007406 4 1 -0.000050529 0.000010441 0.000012100 5 1 -0.000040622 0.000002266 -0.000008052 6 1 -0.000043605 -0.000010730 0.000008124 7 5 0.000274054 0.000003864 -0.000008531 8 7 -0.000064117 -0.000011352 0.000011718 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274054 RMS 0.000060793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139298 RMS 0.000038329 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05426 0.05426 0.06608 0.06609 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19601 0.23970 0.23972 0.23972 Eigenvalues --- 0.44582 0.44584 0.44584 RFO step: Lambda=-2.35882008D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027747 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92462 0.00001 0.00000 0.00001 0.00001 1.92463 R2 1.92461 0.00001 0.00000 0.00002 0.00002 1.92463 R3 1.92464 0.00000 0.00000 -0.00001 -0.00001 1.92463 R4 2.28596 0.00003 0.00000 0.00011 0.00011 2.28608 R5 2.28600 0.00002 0.00000 0.00008 0.00008 2.28608 R6 2.28597 0.00002 0.00000 0.00010 0.00010 2.28607 R7 3.15317 -0.00014 0.00000 -0.00071 -0.00071 3.15246 A1 1.98795 -0.00004 0.00000 -0.00027 -0.00027 1.98768 A2 1.98804 -0.00005 0.00000 -0.00032 -0.00032 1.98772 A3 1.82490 0.00007 0.00000 0.00041 0.00041 1.82531 A4 1.98793 -0.00004 0.00000 -0.00026 -0.00026 1.98767 A5 1.82496 0.00005 0.00000 0.00032 0.00032 1.82529 A6 1.82498 0.00005 0.00000 0.00032 0.00032 1.82530 A7 1.88264 0.00002 0.00000 0.00013 0.00013 1.88277 A8 1.88256 0.00003 0.00000 0.00020 0.00020 1.88276 A9 1.93785 -0.00002 0.00000 -0.00012 -0.00012 1.93773 A10 1.88259 0.00003 0.00000 0.00017 0.00017 1.88276 A11 1.93792 -0.00003 0.00000 -0.00017 -0.00017 1.93774 A12 1.93794 -0.00003 0.00000 -0.00018 -0.00018 1.93775 D1 -3.14094 0.00000 0.00000 -0.00046 -0.00046 -3.14140 D2 -1.04651 0.00000 0.00000 -0.00050 -0.00050 -1.04701 D3 1.04791 0.00000 0.00000 -0.00052 -0.00052 1.04740 D4 -1.04658 0.00000 0.00000 -0.00043 -0.00043 -1.04702 D5 1.04785 0.00000 0.00000 -0.00047 -0.00047 1.04738 D6 -3.14092 0.00000 0.00000 -0.00049 -0.00049 -3.14141 D7 1.04778 0.00000 0.00000 -0.00043 -0.00043 1.04735 D8 -3.14097 0.00000 0.00000 -0.00047 -0.00047 -3.14144 D9 -1.04655 0.00000 0.00000 -0.00049 -0.00049 -1.04704 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.000763 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-1.179410D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2097 -DE/DX = 0.0 ! ! R5 R(5,7) 1.2097 -DE/DX = 0.0 ! ! R6 R(6,7) 1.2097 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6686 -DE/DX = -0.0001 ! ! A1 A(4,7,5) 113.901 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.9061 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5593 -DE/DX = 0.0001 ! ! A4 A(5,7,6) 113.9 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5627 -DE/DX = 0.0001 ! ! A6 A(6,7,8) 104.5635 -DE/DX = 0.0001 ! ! A7 A(1,8,2) 107.8675 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8625 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0305 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8643 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.0344 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0356 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -179.9626 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -59.9605 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0409 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -59.9649 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0372 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) -179.9614 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0336 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -179.9644 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -59.963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 1.096842 -0.803777 -0.507589 2 1 0 1.096912 0.841450 -0.442276 3 1 0 1.096958 -0.037741 0.949839 4 1 0 -1.241303 0.990382 0.624529 5 1 0 -1.241412 0.045702 -1.169921 6 1 0 -1.241398 -1.036042 0.545386 7 5 0 -0.937226 0.000005 0.000019 8 7 0 0.731362 0.000000 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646523 0.000000 3 H 1.646483 1.646500 0.000000 4 H 3.157154 2.574394 2.574942 0.000000 5 H 2.574438 2.574964 3.157265 2.027923 0.000000 6 H 2.574892 3.157237 2.574509 2.027969 2.027917 7 B 2.245254 2.245300 2.245326 1.209679 1.209701 8 N 1.018465 1.018462 1.018477 2.293973 2.294040 6 7 8 6 H 0.000000 7 B 1.209686 0.000000 8 N 2.294040 1.668588 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 1.096842 0.801502 0.511173 2 1 0 1.096912 -0.843417 0.438514 3 1 0 1.096958 0.041982 -0.949661 4 1 0 -1.241303 -0.987583 -0.628945 5 1 0 -1.241412 -0.050926 1.169705 6 1 0 -1.241398 1.038467 -0.540754 7 5 0 -0.937226 -0.000005 -0.000019 8 7 0 0.731362 0.000000 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4894861 17.4947480 17.4946248 1|1|UNPC-CHWS-281|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|JD2210|18-Jan-2013|0|| # opt freq b3lyp/6-31g(d,p) integral=grid=ultrafine||Nh3Bh3 optimisati on 321g||0,1|H,1.096842,-0.803777,-0.507589|H,1.096912,0.84145,-0.4422 76|H,1.096958,-0.037741,0.949839|H,-1.241303,0.990382,0.624529|H,-1.24 1412,0.045702,-1.169921|H,-1.241398,-1.036042,0.545386|B,-0.937226,0.0 00005,0.000019|N,0.731362,0.,-0.000009||Version=EM64W-G09RevC.01|State =1-A|HF=-83.2246889|RMSD=3.996e-009|RMSF=6.079e-005|Dipole=2.1883679,- 0.0000511,-0.0000149|Quadrupole=-0.2631438,0.1316737,0.1314701,0.00005 14,0.000071,-0.0000317|PG=C01 [X(B1H6N1)]||@ CHEMISTRY BEGAN BY SAYING IT WOULD CHANGE THE BASER METALS INTO GOLD. BY NOT DOING THAT IT HAS DONE MUCH GREATER THINGS. -- RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 15:58:25 2013. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\jd2210\3rdyearlab\NH3BH3\NH3_frequency_621g_JND.chk ------------------------ Nh3Bh3 optimisation 321g ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,1.096842,-0.803777,-0.507589 H,0,1.096912,0.84145,-0.442276 H,0,1.096958,-0.037741,0.949839 H,0,-1.241303,0.990382,0.624529 H,0,-1.241412,0.045702,-1.169921 H,0,-1.241398,-1.036042,0.545386 B,0,-0.937226,0.000005,0.000019 N,0,0.731362,0.,-0.000009 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 calculate D2E/DX2 analytically ! ! R2 R(2,8) 1.0185 calculate D2E/DX2 analytically ! ! R3 R(3,8) 1.0185 calculate D2E/DX2 analytically ! ! R4 R(4,7) 1.2097 calculate D2E/DX2 analytically ! ! R5 R(5,7) 1.2097 calculate D2E/DX2 analytically ! ! R6 R(6,7) 1.2097 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6686 calculate D2E/DX2 analytically ! ! A1 A(4,7,5) 113.901 calculate D2E/DX2 analytically ! ! A2 A(4,7,6) 113.9061 calculate D2E/DX2 analytically ! ! A3 A(4,7,8) 104.5593 calculate D2E/DX2 analytically ! ! A4 A(5,7,6) 113.9 calculate D2E/DX2 analytically ! ! A5 A(5,7,8) 104.5627 calculate D2E/DX2 analytically ! ! A6 A(6,7,8) 104.5635 calculate D2E/DX2 analytically ! ! A7 A(1,8,2) 107.8675 calculate D2E/DX2 analytically ! ! A8 A(1,8,3) 107.8625 calculate D2E/DX2 analytically ! ! A9 A(1,8,7) 111.0305 calculate D2E/DX2 analytically ! ! A10 A(2,8,3) 107.8643 calculate D2E/DX2 analytically ! ! A11 A(2,8,7) 111.0344 calculate D2E/DX2 analytically ! ! A12 A(3,8,7) 111.0356 calculate D2E/DX2 analytically ! ! D1 D(4,7,8,1) -179.9626 calculate D2E/DX2 analytically ! ! D2 D(4,7,8,2) -59.9605 calculate D2E/DX2 analytically ! ! D3 D(4,7,8,3) 60.0409 calculate D2E/DX2 analytically ! ! D4 D(5,7,8,1) -59.9649 calculate D2E/DX2 analytically ! ! D5 D(5,7,8,2) 60.0372 calculate D2E/DX2 analytically ! ! D6 D(5,7,8,3) -179.9614 calculate D2E/DX2 analytically ! ! D7 D(6,7,8,1) 60.0336 calculate D2E/DX2 analytically ! ! D8 D(6,7,8,2) -179.9644 calculate D2E/DX2 analytically ! ! D9 D(6,7,8,3) -59.963 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 1.096842 -0.803777 -0.507589 2 1 0 1.096912 0.841450 -0.442276 3 1 0 1.096958 -0.037741 0.949839 4 1 0 -1.241303 0.990382 0.624529 5 1 0 -1.241412 0.045702 -1.169921 6 1 0 -1.241398 -1.036042 0.545386 7 5 0 -0.937226 0.000005 0.000019 8 7 0 0.731362 0.000000 -0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646523 0.000000 3 H 1.646483 1.646500 0.000000 4 H 3.157154 2.574394 2.574942 0.000000 5 H 2.574438 2.574964 3.157265 2.027923 0.000000 6 H 2.574892 3.157237 2.574509 2.027969 2.027917 7 B 2.245254 2.245300 2.245326 1.209679 1.209701 8 N 1.018465 1.018462 1.018477 2.293973 2.294040 6 7 8 6 H 0.000000 7 B 1.209686 0.000000 8 N 2.294040 1.668588 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 1.096842 0.801502 0.511173 2 1 0 1.096912 -0.843417 0.438514 3 1 0 1.096958 0.041982 -0.949661 4 1 0 -1.241303 -0.987583 -0.628945 5 1 0 -1.241412 -0.050926 1.169705 6 1 0 -1.241398 1.038467 -0.540754 7 5 0 -0.937226 -0.000005 -0.000019 8 7 0 0.731362 0.000000 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4894861 17.4947480 17.4946248 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4353612273 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 60 RedAO= T NBF= 60 NBsUse= 60 1.00D-06 NBFU= 60 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\jd2210\3rdyearlab\NH3BH3\NH3_frequency_621g_JND.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=2764934. SCF Done: E(RB3LYP) = -83.2246888799 A.U. after 1 cycles Convg = 0.5130D-09 -V/T = 2.0104 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 doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 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=2498484. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=5. 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= 5.35D-04 8.05D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.76D-07 3.47D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.48D-10 6.07D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.09D-07. Inverted reduced A of dimension 124 with in-core refinement. Isotropic polarizability for W= 0.000000 23.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 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 -- -14.41332 -6.67460 -0.94735 -0.54781 -0.54779 Alpha occ. eigenvalues -- -0.50373 -0.34676 -0.26709 -0.26708 Alpha virt. eigenvalues -- 0.02818 0.10590 0.10590 0.18552 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24961 0.45491 0.45491 0.47858 Alpha virt. eigenvalues -- 0.65286 0.65288 0.66871 0.78880 0.80146 Alpha virt. eigenvalues -- 0.80147 0.88742 0.95673 0.95675 0.99952 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44150 1.54896 1.54899 Alpha virt. eigenvalues -- 1.66070 1.76080 1.76082 2.00532 2.08650 Alpha virt. eigenvalues -- 2.18125 2.18126 2.27050 2.27053 2.29432 Alpha virt. eigenvalues -- 2.44337 2.44341 2.44762 2.69185 2.69188 Alpha virt. eigenvalues -- 2.72485 2.90676 2.90678 3.04093 3.16381 Alpha virt. eigenvalues -- 3.21926 3.21927 3.40207 3.40208 3.63682 Alpha virt. eigenvalues -- 4.11344 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418989 -0.021360 -0.021364 0.003400 -0.001439 -0.001433 2 H -0.021360 0.418981 -0.021364 -0.001438 -0.001434 0.003399 3 H -0.021364 -0.021364 0.418995 -0.001434 0.003399 -0.001439 4 H 0.003400 -0.001438 -0.001434 0.766680 -0.020046 -0.020040 5 H -0.001439 -0.001434 0.003399 -0.020046 0.766681 -0.020048 6 H -0.001433 0.003399 -0.001439 -0.020040 -0.020048 0.766669 7 B -0.017512 -0.017509 -0.017509 0.417388 0.417387 0.417389 8 N 0.338504 0.338508 0.338504 -0.027565 -0.027557 -0.027558 7 8 1 H -0.017512 0.338504 2 H -0.017509 0.338508 3 H -0.017509 0.338504 4 H 0.417388 -0.027565 5 H 0.417387 -0.027557 6 H 0.417389 -0.027558 7 B 3.581784 0.182674 8 N 0.182674 6.476222 Mulliken atomic charges: 1 1 H 0.302216 2 H 0.302218 3 H 0.302212 4 H -0.116944 5 H -0.116943 6 H -0.116938 7 B 0.035909 8 N -0.591730 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 B -0.314915 8 N 0.314915 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180557 2 H 0.180564 3 H 0.180551 4 H -0.235325 5 H -0.235324 6 H -0.235316 7 B 0.527889 8 N -0.363596 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 H 0.000000 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 B -0.178076 8 N 0.178076 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9518 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5623 Y= 0.0001 Z= 0.0000 Tot= 5.5623 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1046 YY= -15.5735 ZZ= -15.5738 XY= -0.0001 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3539 YY= 0.1771 ZZ= 0.1768 XY= -0.0001 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3859 YYY= -0.2088 ZZZ= -1.5765 XYY= 8.1055 XXY= -0.0001 XXZ= -0.0003 XZZ= 8.1055 YZZ= 0.2092 YYZ= 1.5768 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7173 YYYY= -34.2844 ZZZZ= -34.2842 XXXY= -0.0003 XXXZ= -0.0003 YYYX= -0.1045 YYYZ= 0.0000 ZZZX= -0.7768 ZZZY= -0.0001 XXYY= -23.5218 XXZZ= -23.5218 YYZZ= -11.4281 XXYZ= -0.0002 YYXZ= 0.7767 ZZXY= 0.1043 N-N= 4.043536122729D+01 E-N=-2.729588892372D+02 KE= 8.236781399242D+01 Exact polarizability: 22.949 0.000 24.103 -0.001 0.000 24.102 Approx polarizability: 26.336 -0.001 31.233 -0.001 0.000 31.233 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 --- -12.5404 0.0000 0.0010 0.0012 8.8313 10.1521 Low frequencies --- 262.8020 631.1625 637.9824 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 -- 262.8019 631.1625 637.9824 Red. masses -- 1.0078 5.0091 1.0452 Frc consts -- 0.0410 1.1757 0.2506 IR Inten -- 0.0000 14.1629 3.5714 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.24 0.38 -0.36 0.00 0.00 -0.47 0.05 0.18 2 1 0.00 -0.21 -0.40 -0.36 0.00 0.00 -0.06 0.08 0.20 3 1 0.00 0.45 0.02 -0.36 0.00 0.00 0.54 0.08 0.16 4 1 0.00 -0.20 0.31 0.29 0.03 0.02 -0.37 0.02 0.12 5 1 0.00 0.36 0.02 0.29 0.00 -0.03 0.42 0.06 0.10 6 1 0.00 -0.17 -0.32 0.29 -0.03 0.01 -0.05 0.06 0.14 7 5 0.00 0.00 0.00 0.48 0.00 0.00 0.00 -0.01 -0.03 8 7 0.00 0.00 0.00 -0.36 0.00 0.00 0.00 -0.02 -0.04 4 5 6 A A A Frequencies -- 638.0612 1068.7609 1068.7821 Red. masses -- 1.0452 1.3341 1.3341 Frc consts -- 0.2507 0.8978 0.8979 IR Inten -- 3.5673 40.4959 40.4964 Atom AN X Y Z X Y Z X Y Z 1 1 -0.35 0.18 -0.09 0.30 0.01 -0.10 0.33 -0.09 0.05 2 1 0.58 0.16 -0.06 0.14 -0.04 -0.12 -0.43 -0.08 0.00 3 1 -0.24 0.20 -0.06 -0.44 -0.02 -0.07 0.10 -0.13 0.01 4 1 -0.27 0.12 -0.07 -0.42 -0.04 0.12 -0.47 0.08 -0.08 5 1 -0.18 0.14 -0.04 0.62 0.03 0.04 -0.13 0.16 0.00 6 1 0.46 0.10 -0.03 -0.19 0.06 0.15 0.60 0.06 0.03 7 5 0.00 -0.03 0.01 0.00 -0.02 -0.13 0.00 -0.13 0.02 8 7 0.00 -0.04 0.02 0.00 0.02 0.10 0.00 0.10 -0.02 7 8 9 A A A Frequencies -- 1195.9088 1203.4149 1203.4727 Red. masses -- 1.1449 1.0609 1.0609 Frc consts -- 0.9647 0.9052 0.9053 IR Inten -- 109.1900 3.4971 3.4946 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.00 2 1 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.01 -0.01 -0.01 3 1 -0.02 0.00 0.00 0.02 0.01 0.00 0.01 -0.01 0.00 4 1 0.55 -0.15 -0.09 0.02 -0.41 0.63 0.28 -0.09 -0.11 5 1 0.55 -0.01 0.17 -0.25 -0.33 -0.13 -0.13 0.67 -0.03 6 1 0.55 0.15 -0.08 0.24 0.29 0.31 -0.15 0.23 0.59 7 5 -0.11 0.00 0.00 0.00 0.04 -0.06 0.00 -0.06 -0.04 8 7 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 10 11 12 A A A Frequencies -- 1328.7619 1676.0730 1676.1180 Red. masses -- 1.1791 1.0556 1.0556 Frc consts -- 1.2266 1.7471 1.7472 IR Inten -- 113.5375 27.5480 27.5493 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 -0.18 -0.11 0.20 -0.37 0.38 0.20 0.20 -0.51 2 1 0.53 0.19 -0.10 0.07 0.37 0.63 -0.28 -0.04 0.23 3 1 0.53 -0.01 0.21 -0.28 0.21 -0.13 0.08 0.72 0.07 4 1 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 -0.01 5 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 6 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.01 7 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 8 7 -0.11 0.00 0.00 0.00 -0.01 -0.06 0.00 -0.06 0.01 13 14 15 A A A Frequencies -- 2472.3886 2532.6851 2532.7901 Red. masses -- 1.0218 1.1176 1.1177 Frc consts -- 3.6798 4.2239 4.2243 IR Inten -- 67.0409 231.1377 231.1483 Atom AN X Y Z X Y Z X Y Z 1 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 2 1 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 3 1 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 4 1 -0.15 -0.47 -0.30 0.08 0.26 0.15 0.20 0.61 0.39 5 1 -0.15 -0.02 0.56 -0.21 -0.03 0.77 -0.03 -0.02 0.11 6 1 -0.15 0.49 -0.26 0.13 -0.43 0.21 -0.17 0.54 -0.29 7 5 0.04 0.00 0.00 0.00 0.02 -0.10 0.00 -0.10 -0.02 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 -- 3464.2015 3581.1359 3581.2735 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2616 8.2518 8.2525 IR Inten -- 2.5172 27.8908 27.9031 Atom AN X Y Z X Y Z X Y Z 1 1 -0.18 -0.46 -0.29 0.17 0.39 0.23 0.23 0.51 0.34 2 1 -0.18 0.49 -0.25 0.11 -0.27 0.13 -0.26 0.62 -0.33 3 1 -0.18 -0.02 0.55 -0.28 -0.04 0.76 0.03 -0.01 -0.09 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 5 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 6 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 7 5 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 7 0.04 0.00 0.00 0.00 -0.01 -0.08 0.00 -0.08 0.01 ------------------- - 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 -- 24.55782 103.15903 103.15975 X 1.00000 0.00000 -0.00001 Y 0.00000 1.00000 0.00000 Z 0.00001 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 3.52693 0.83961 0.83961 Rotational constants (GHZ): 73.48949 17.49475 17.49462 Zero-point vibrational energy 183960.4 (Joules/Mol) 43.96759 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.11 908.10 917.91 918.03 1537.71 (Kelvin) 1537.74 1720.64 1731.44 1731.53 1911.79 2411.49 2411.56 3557.21 3643.96 3644.12 4984.21 5152.45 5152.65 Zero-point correction= 0.070067 (Hartree/Particle) Thermal correction to Energy= 0.073913 Thermal correction to Enthalpy= 0.074858 Thermal correction to Gibbs Free Energy= 0.046564 Sum of electronic and zero-point Energies= -83.154622 Sum of electronic and thermal Energies= -83.150775 Sum of electronic and thermal Enthalpies= -83.149831 Sum of electronic and thermal Free Energies= -83.178125 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.381 12.021 59.550 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.197 Vibrational 44.604 6.060 3.120 Vibration 1 0.670 1.741 1.643 Q Log10(Q) Ln(Q) Total Bot 0.382197D-21 -21.417712 -49.316105 Total V=0 0.646718D+11 10.810715 24.892590 Vib (Bot) 0.970721D-32 -32.012906 -73.712440 Vib (Bot) 1 0.738057D+00 -0.131910 -0.303734 Vib (V=0) 0.164256D+01 0.215521 0.496256 Vib (V=0) 1 0.139148D+01 0.143476 0.330365 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578695D+04 3.762450 8.663361 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000020807 -0.000010107 -0.000010702 2 1 -0.000023086 0.000011929 -0.000012060 3 1 -0.000031290 0.000003688 0.000007402 4 1 -0.000050529 0.000010441 0.000012100 5 1 -0.000040622 0.000002266 -0.000008053 6 1 -0.000043606 -0.000010730 0.000008125 7 5 0.000274058 0.000003864 -0.000008531 8 7 -0.000064118 -0.000011350 0.000011719 ------------------------------------------------------------------- Cartesian Forces: Max 0.000274058 RMS 0.000060794 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000139302 RMS 0.000038329 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 --- 0.00171 0.03559 0.03560 0.04218 0.04218 Eigenvalues --- 0.08055 0.09026 0.09026 0.10259 0.15521 Eigenvalues --- 0.15522 0.19063 0.22189 0.22191 0.23126 Eigenvalues --- 0.44956 0.44960 0.45023 Angle between quadratic step and forces= 40.41 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044799 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92462 0.00001 0.00000 0.00001 0.00001 1.92463 R2 1.92461 0.00001 0.00000 0.00001 0.00001 1.92463 R3 1.92464 0.00000 0.00000 -0.00001 -0.00001 1.92463 R4 2.28596 0.00003 0.00000 0.00017 0.00017 2.28613 R5 2.28600 0.00002 0.00000 0.00013 0.00013 2.28613 R6 2.28597 0.00002 0.00000 0.00016 0.00016 2.28614 R7 3.15317 -0.00014 0.00000 -0.00167 -0.00167 3.15150 A1 1.98795 -0.00004 0.00000 -0.00047 -0.00047 1.98747 A2 1.98804 -0.00005 0.00000 -0.00056 -0.00056 1.98747 A3 1.82490 0.00007 0.00000 0.00067 0.00067 1.82557 A4 1.98793 -0.00004 0.00000 -0.00046 -0.00046 1.98747 A5 1.82496 0.00005 0.00000 0.00061 0.00061 1.82557 A6 1.82498 0.00005 0.00000 0.00059 0.00059 1.82557 A7 1.88264 0.00002 0.00000 0.00015 0.00015 1.88279 A8 1.88256 0.00003 0.00000 0.00023 0.00023 1.88279 A9 1.93785 -0.00002 0.00000 -0.00013 -0.00013 1.93771 A10 1.88259 0.00003 0.00000 0.00020 0.00020 1.88279 A11 1.93792 -0.00003 0.00000 -0.00020 -0.00020 1.93772 A12 1.93794 -0.00003 0.00000 -0.00022 -0.00022 1.93771 D1 -3.14094 0.00000 0.00000 -0.00064 -0.00064 -3.14158 D2 -1.04651 0.00000 0.00000 -0.00068 -0.00068 -1.04718 D3 1.04791 0.00000 0.00000 -0.00070 -0.00070 1.04721 D4 -1.04658 0.00000 0.00000 -0.00060 -0.00060 -1.04718 D5 1.04785 0.00000 0.00000 -0.00063 -0.00063 1.04721 D6 -3.14092 0.00000 0.00000 -0.00066 -0.00066 -3.14158 D7 1.04778 0.00000 0.00000 -0.00057 -0.00057 1.04721 D8 -3.14097 0.00000 0.00000 -0.00061 -0.00061 -3.14158 D9 -1.04655 0.00000 0.00000 -0.00063 -0.00063 -1.04718 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.001489 0.001800 YES RMS Displacement 0.000448 0.001200 YES Predicted change in Energy=-2.271704D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,7) 1.2097 -DE/DX = 0.0 ! ! R5 R(5,7) 1.2097 -DE/DX = 0.0 ! ! R6 R(6,7) 1.2097 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6686 -DE/DX = -0.0001 ! ! A1 A(4,7,5) 113.901 -DE/DX = 0.0 ! ! A2 A(4,7,6) 113.9061 -DE/DX = 0.0 ! ! A3 A(4,7,8) 104.5593 -DE/DX = 0.0001 ! ! A4 A(5,7,6) 113.9 -DE/DX = 0.0 ! ! A5 A(5,7,8) 104.5627 -DE/DX = 0.0001 ! ! A6 A(6,7,8) 104.5635 -DE/DX = 0.0001 ! ! A7 A(1,8,2) 107.8675 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8625 -DE/DX = 0.0 ! ! A9 A(1,8,7) 111.0305 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8643 -DE/DX = 0.0 ! ! A11 A(2,8,7) 111.0344 -DE/DX = 0.0 ! ! A12 A(3,8,7) 111.0356 -DE/DX = 0.0 ! ! D1 D(4,7,8,1) -179.9626 -DE/DX = 0.0 ! ! D2 D(4,7,8,2) -59.9605 -DE/DX = 0.0 ! ! D3 D(4,7,8,3) 60.0409 -DE/DX = 0.0 ! ! D4 D(5,7,8,1) -59.9649 -DE/DX = 0.0 ! ! D5 D(5,7,8,2) 60.0372 -DE/DX = 0.0 ! ! D6 D(5,7,8,3) -179.9614 -DE/DX = 0.0 ! ! D7 D(6,7,8,1) 60.0336 -DE/DX = 0.0 ! ! D8 D(6,7,8,2) -179.9644 -DE/DX = 0.0 ! ! D9 D(6,7,8,3) -59.963 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-281|Freq|RB3LYP|6-31G(d,p)|B1H6N1|JD2210|18-Jan-2013|0|| #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ||Nh3Bh3 optimisation 321g||0,1|H,1.096842,-0.803777,-0.507589|H,1.096 912,0.84145,-0.442276|H,1.096958,-0.037741,0.949839|H,-1.241303,0.9903 82,0.624529|H,-1.241412,0.045702,-1.169921|H,-1.241398,-1.036042,0.545 386|B,-0.937226,0.000005,0.000019|N,0.731362,0.,-0.000009||Version=EM6 4W-G09RevC.01|State=1-A|HF=-83.2246889|RMSD=5.130e-010|RMSF=6.079e-005 |ZeroPoint=0.0700668|Thermal=0.0739134|Dipole=2.188368,-0.0000511,-0.0 000148|DipoleDeriv=0.1660544,0.0512279,0.0323332,0.0314778,0.1809437,- 0.0144293,0.0198588,-0.0144148,0.1946744,0.1660487,-0.0536085,0.028202 9,-0.0329312,0.1787742,0.0131516,0.0173231,0.0131582,0.1968676,0.16603 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