Entering Link 1 = C:\G09W\l1.exe PID= 1984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\ll4310\Desktop\3rdyearlabs\BH3NH3\BH3NH3_frequency.chk ---------------------------------------------------------------------- # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 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; 1/7=10,14=-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; 1/7=10,14=-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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.09685 -0.39324 0.8656 H -1.09676 0.9463 -0.09229 H -1.09678 -0.55305 -0.77336 H 1.24181 0.48459 -1.06601 H 1.2418 0.68092 0.95267 H 1.24175 -1.16552 0.11334 N -0.73126 0.00001 0. B 0.93677 -0.00001 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0186 estimate D2E/DX2 ! ! R2 R(2,7) 1.0186 estimate D2E/DX2 ! ! R3 R(3,7) 1.0186 estimate D2E/DX2 ! ! R4 R(4,8) 1.2101 estimate D2E/DX2 ! ! R5 R(5,8) 1.2101 estimate D2E/DX2 ! ! R6 R(6,8) 1.2101 estimate D2E/DX2 ! ! R7 R(7,8) 1.668 estimate D2E/DX2 ! ! A1 A(1,7,2) 107.8699 estimate D2E/DX2 ! ! A2 A(1,7,3) 107.8652 estimate D2E/DX2 ! ! A3 A(1,7,8) 111.0329 estimate D2E/DX2 ! ! A4 A(2,7,3) 107.8696 estimate D2E/DX2 ! ! A5 A(2,7,8) 111.0286 estimate D2E/DX2 ! ! A6 A(3,7,8) 111.0291 estimate D2E/DX2 ! ! A7 A(4,8,5) 113.8693 estimate D2E/DX2 ! ! A8 A(4,8,6) 113.8721 estimate D2E/DX2 ! ! A9 A(4,8,7) 104.6003 estimate D2E/DX2 ! ! A10 A(5,8,6) 113.8748 estimate D2E/DX2 ! ! A11 A(5,8,7) 104.6003 estimate D2E/DX2 ! ! A12 A(6,8,7) 104.5984 estimate D2E/DX2 ! ! D1 D(1,7,8,4) -179.9867 estimate D2E/DX2 ! ! D2 D(1,7,8,5) -59.9892 estimate D2E/DX2 ! ! D3 D(1,7,8,6) 60.0135 estimate D2E/DX2 ! ! D4 D(2,7,8,4) -59.9838 estimate D2E/DX2 ! ! D5 D(2,7,8,5) 60.0136 estimate D2E/DX2 ! ! D6 D(2,7,8,6) -179.9836 estimate D2E/DX2 ! ! D7 D(3,7,8,4) 60.0161 estimate D2E/DX2 ! ! D8 D(3,7,8,5) -179.9865 estimate D2E/DX2 ! ! D9 D(3,7,8,6) -59.9837 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 -1.096853 -0.393241 0.865601 2 1 0 -1.096761 0.946299 -0.092285 3 1 0 -1.096783 -0.553046 -0.773363 4 1 0 1.241814 0.484591 -1.066014 5 1 0 1.241802 0.680922 0.952667 6 1 0 1.241745 -1.165521 0.113338 7 7 0 -0.731260 0.000008 0.000001 8 5 0 0.936772 -0.000012 0.000010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646789 0.000000 3 H 1.646736 1.646786 0.000000 4 H 3.157703 2.574928 2.575145 0.000000 5 H 2.575017 2.575117 3.157663 2.028206 0.000000 6 H 2.575142 3.157638 2.574894 2.028236 2.028257 7 N 1.018610 1.018614 1.018611 2.294391 2.294382 8 B 2.244885 2.244834 2.244838 1.210082 1.210070 6 7 8 6 H 0.000000 7 N 2.294352 0.000000 8 B 1.210067 1.668032 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 -1.096853 0.394716 -0.864929 2 1 0 -1.096761 -0.946455 0.090672 3 1 0 -1.096783 0.551727 0.774305 4 1 0 1.241814 -0.486407 1.065187 5 1 0 1.241802 -0.679297 -0.953826 6 1 0 1.241745 1.165713 -0.111351 7 7 0 -0.731260 -0.000008 -0.000001 8 5 0 0.936772 0.000012 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4670284 17.4995480 17.4994107 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 40.4348671373 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) = -83.2246888911 A.U. after 11 cycles Convg = 0.3772D-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 -- -14.41344 -6.67466 -0.94739 -0.54785 -0.54784 Alpha occ. eigenvalues -- -0.50377 -0.34682 -0.26699 -0.26698 Alpha virt. eigenvalues -- 0.02811 0.10580 0.10580 0.18569 0.22062 Alpha virt. eigenvalues -- 0.22063 0.24955 0.45501 0.45501 0.47855 Alpha virt. eigenvalues -- 0.65294 0.65295 0.66861 0.78871 0.80132 Alpha virt. eigenvalues -- 0.80132 0.88737 0.95652 0.95654 0.99941 Alpha virt. eigenvalues -- 1.18497 1.18499 1.44147 1.54900 1.54901 Alpha virt. eigenvalues -- 1.66067 1.76068 1.76070 2.00515 2.08658 Alpha virt. eigenvalues -- 2.18090 2.18091 2.27025 2.27027 2.29435 Alpha virt. eigenvalues -- 2.44306 2.44307 2.44801 2.69147 2.69150 Alpha virt. eigenvalues -- 2.72446 2.90637 2.90641 3.04012 3.16335 Alpha virt. eigenvalues -- 3.21872 3.21873 3.40163 3.40165 3.63709 Alpha virt. eigenvalues -- 4.11334 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418973 -0.021356 -0.021360 0.003400 -0.001440 -0.001438 2 H -0.021356 0.418966 -0.021356 -0.001440 -0.001438 0.003400 3 H -0.021360 -0.021356 0.418972 -0.001438 0.003400 -0.001440 4 H 0.003400 -0.001440 -0.001438 0.766721 -0.020041 -0.020037 5 H -0.001440 -0.001438 0.003400 -0.020041 0.766713 -0.020034 6 H -0.001438 0.003400 -0.001440 -0.020037 -0.020034 0.766718 7 N 0.338483 0.338482 0.338483 -0.027542 -0.027543 -0.027547 8 B -0.017535 -0.017537 -0.017537 0.417338 0.417340 0.417338 7 8 1 H 0.338483 -0.017535 2 H 0.338482 -0.017537 3 H 0.338483 -0.017537 4 H -0.027542 0.417338 5 H -0.027543 0.417340 6 H -0.027547 0.417338 7 N 6.475899 0.182859 8 B 0.182859 3.582111 Mulliken atomic charges: 1 1 H 0.302274 2 H 0.302279 3 H 0.302276 4 H -0.116959 5 H -0.116956 6 H -0.116961 7 N -0.591574 8 B 0.035621 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315255 8 B -0.315255 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9542 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5654 Y= 0.0000 Z= 0.0001 Tot= 5.5654 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1084 YY= -15.5751 ZZ= -15.5754 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3554 YY= 0.1779 ZZ= 0.1776 XY= -0.0001 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3945 YYY= -1.5274 ZZZ= -0.4493 XYY= -8.1090 XXY= 0.0002 XXZ= -0.0002 XZZ= -8.1089 YZZ= 1.5270 YYZ= 0.4495 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7239 YYYY= -34.2975 ZZZZ= -34.2972 XXXY= -0.0003 XXXZ= 0.0003 YYYX= 0.7522 YYYZ= 0.0000 ZZZX= 0.2220 ZZZY= 0.0000 XXYY= -23.5237 XXZZ= -23.5237 YYZZ= -11.4324 XXYZ= -0.0001 YYXZ= -0.2220 ZZXY= -0.7523 N-N= 4.043486713732D+01 E-N=-2.729561708464D+02 KE= 8.236627401396D+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 0.000056571 0.000045983 -0.000089848 2 1 0.000052034 -0.000106855 0.000011586 3 1 0.000054372 0.000063955 0.000079296 4 1 -0.000050859 -0.000055876 0.000117476 5 1 -0.000047841 -0.000075875 -0.000101196 6 1 -0.000044810 0.000125512 -0.000009937 7 7 -0.000065156 0.000000427 -0.000003537 8 5 0.000045689 0.000002729 -0.000003841 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125512 RMS 0.000065512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000138663 RMS 0.000062099 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 0.05427 0.06602 0.06602 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19631 0.23944 0.23945 0.23945 Eigenvalues --- 0.44560 0.44560 0.44561 RFO step: Lambda=-3.89089268D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00033411 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92489 -0.00011 0.00000 -0.00026 -0.00026 1.92464 R2 1.92490 -0.00012 0.00000 -0.00027 -0.00027 1.92463 R3 1.92490 -0.00011 0.00000 -0.00026 -0.00026 1.92464 R4 2.28672 -0.00014 0.00000 -0.00058 -0.00058 2.28614 R5 2.28670 -0.00013 0.00000 -0.00056 -0.00056 2.28614 R6 2.28670 -0.00013 0.00000 -0.00056 -0.00056 2.28614 R7 3.15212 -0.00010 0.00000 -0.00050 -0.00050 3.15163 A1 1.88269 0.00001 0.00000 0.00006 0.00006 1.88274 A2 1.88260 0.00002 0.00000 0.00013 0.00013 1.88273 A3 1.93789 -0.00002 0.00000 -0.00010 -0.00010 1.93779 A4 1.88268 0.00001 0.00000 0.00006 0.00006 1.88274 A5 1.93781 -0.00001 0.00000 -0.00006 -0.00006 1.93776 A6 1.93782 -0.00001 0.00000 -0.00007 -0.00007 1.93775 A7 1.98739 0.00002 0.00000 0.00012 0.00012 1.98752 A8 1.98744 0.00002 0.00000 0.00010 0.00010 1.98754 A9 1.82562 -0.00002 0.00000 -0.00015 -0.00015 1.82547 A10 1.98749 0.00001 0.00000 0.00007 0.00007 1.98756 A11 1.82562 -0.00002 0.00000 -0.00013 -0.00013 1.82549 A12 1.82559 -0.00001 0.00000 -0.00010 -0.00010 1.82549 D1 -3.14136 0.00000 0.00000 -0.00017 -0.00017 -3.14153 D2 -1.04701 0.00000 0.00000 -0.00015 -0.00015 -1.04716 D3 1.04743 0.00000 0.00000 -0.00017 -0.00017 1.04726 D4 -1.04692 0.00000 0.00000 -0.00021 -0.00021 -1.04712 D5 1.04744 0.00000 0.00000 -0.00019 -0.00019 1.04725 D6 -3.14131 0.00000 0.00000 -0.00021 -0.00021 -3.14152 D7 1.04748 0.00000 0.00000 -0.00022 -0.00022 1.04726 D8 -3.14136 0.00000 0.00000 -0.00020 -0.00020 -3.14156 D9 -1.04691 0.00000 0.00000 -0.00022 -0.00022 -1.04713 Item Value Threshold Converged? Maximum Force 0.000139 0.000015 NO RMS Force 0.000062 0.000010 NO Maximum Displacement 0.000638 0.000060 NO RMS Displacement 0.000334 0.000040 NO Predicted change in Energy=-1.945446D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096544 -0.393278 0.865475 2 1 0 -1.096484 0.946201 -0.092166 3 1 0 -1.096496 -0.552882 -0.773366 4 1 0 1.241476 0.484395 -1.065823 5 1 0 1.241479 0.680834 0.952422 6 1 0 1.241459 -1.165262 0.113411 7 7 0 -0.731092 0.000008 -0.000007 8 5 0 0.936676 -0.000016 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646598 0.000000 3 H 1.646595 1.646597 0.000000 4 H 3.156986 2.574360 2.574410 0.000000 5 H 2.574418 2.574423 3.156980 2.027782 0.000000 6 H 2.574455 3.156979 2.574377 2.027798 2.027809 7 N 1.018474 1.018473 1.018475 2.293822 2.293836 8 B 2.244476 2.244452 2.244451 1.209775 1.209773 6 7 8 6 H 0.000000 7 N 2.293834 0.000000 8 B 1.209773 1.667768 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 -1.096567 0.307886 -0.899418 2 1 0 -1.096531 -0.932871 0.183082 3 1 0 -1.096531 0.624981 0.716356 4 1 0 1.241426 -0.379237 1.107623 5 1 0 1.241445 -0.769628 -0.882225 6 1 0 1.241439 1.148853 -0.225383 7 7 0 -0.731127 -0.000001 -0.000002 8 5 0 0.936641 0.000004 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4922419 17.5061280 17.5060864 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 40.4421713113 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 read-write file. 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) = -83.2246890428 A.U. after 8 cycles Convg = 0.1970D-08 -V/T = 2.0104 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 0.000006550 0.000000144 0.000000606 2 1 0.000004988 0.000001505 0.000000117 3 1 0.000005655 0.000000821 0.000000068 4 1 0.000006504 -0.000002986 0.000003917 5 1 0.000006223 -0.000003588 -0.000002669 6 1 0.000006533 0.000004443 0.000000443 7 7 -0.000010167 -0.000002291 -0.000000943 8 5 -0.000026285 0.000001951 -0.000001538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026285 RMS 0.000006763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010830 RMS 0.000005225 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -1.52D-07 DEPred=-1.95D-07 R= 7.80D-01 Trust test= 7.80D-01 RLast= 1.37D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.05426 0.05428 0.06601 0.06603 Eigenvalues --- 0.15635 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16331 0.19436 0.23927 0.23945 0.23961 Eigenvalues --- 0.44450 0.44561 0.44618 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.90706094D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.01563 -0.01563 Iteration 1 RMS(Cart)= 0.00004044 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92464 0.00000 0.00000 0.00000 -0.00001 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92464 0.00000 0.00000 0.00000 -0.00001 1.92463 R4 2.28614 0.00000 -0.00001 -0.00001 -0.00002 2.28612 R5 2.28614 0.00000 -0.00001 -0.00001 -0.00002 2.28612 R6 2.28614 0.00000 -0.00001 -0.00001 -0.00002 2.28612 R7 3.15163 -0.00001 -0.00001 -0.00003 -0.00004 3.15158 A1 1.88274 0.00001 0.00000 0.00003 0.00003 1.88277 A2 1.88273 0.00001 0.00000 0.00004 0.00004 1.88277 A3 1.93779 -0.00001 0.00000 -0.00004 -0.00004 1.93775 A4 1.88274 0.00000 0.00000 0.00003 0.00003 1.88277 A5 1.93776 0.00000 0.00000 -0.00003 -0.00003 1.93773 A6 1.93775 0.00000 0.00000 -0.00003 -0.00003 1.93773 A7 1.98752 -0.00001 0.00000 -0.00004 -0.00004 1.98748 A8 1.98754 -0.00001 0.00000 -0.00005 -0.00005 1.98749 A9 1.82547 0.00001 0.00000 0.00007 0.00007 1.82554 A10 1.98756 -0.00001 0.00000 -0.00006 -0.00006 1.98750 A11 1.82549 0.00001 0.00000 0.00006 0.00006 1.82555 A12 1.82549 0.00001 0.00000 0.00006 0.00006 1.82555 D1 -3.14153 0.00000 0.00000 -0.00005 -0.00006 -3.14159 D2 -1.04716 0.00000 0.00000 -0.00004 -0.00004 -1.04720 D3 1.04726 0.00000 0.00000 -0.00005 -0.00006 1.04721 D4 -1.04712 0.00000 0.00000 -0.00006 -0.00006 -1.04719 D5 1.04725 0.00000 0.00000 -0.00005 -0.00005 1.04720 D6 -3.14152 0.00000 0.00000 -0.00006 -0.00006 -3.14158 D7 1.04726 0.00000 0.00000 -0.00006 -0.00006 1.04720 D8 -3.14156 0.00000 0.00000 -0.00004 -0.00005 3.14158 D9 -1.04713 0.00000 0.00000 -0.00006 -0.00006 -1.04719 Item Value Threshold Converged? Maximum Force 0.000011 0.000015 YES RMS Force 0.000005 0.000010 YES Maximum Displacement 0.000095 0.000060 NO RMS Displacement 0.000040 0.000040 NO Predicted change in Energy=-2.435674D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096529 -0.393309 0.865472 2 1 0 -1.096484 0.946213 -0.092135 3 1 0 -1.096496 -0.552859 -0.773392 4 1 0 1.241504 0.484357 -1.065811 5 1 0 1.241495 0.680833 0.952388 6 1 0 1.241480 -1.165228 0.113437 7 7 0 -0.731120 0.000008 -0.000010 8 5 0 0.936626 -0.000013 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646612 0.000000 3 H 1.646612 1.646611 0.000000 4 H 3.156984 2.574402 2.574407 0.000000 5 H 2.574431 2.574413 3.156979 2.027740 0.000000 6 H 2.574432 3.156979 2.574411 2.027747 2.027752 7 N 1.018470 1.018470 1.018470 2.293855 2.293860 8 B 2.244423 2.244409 2.244408 1.209765 1.209764 6 7 8 6 H 0.000000 7 N 2.293860 0.000000 8 B 1.209764 1.667746 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 -1.096531 0.287334 -0.906205 2 1 0 -1.096510 -0.928469 0.204269 3 1 0 -1.096511 0.641130 0.701949 4 1 0 1.241474 -0.353851 1.115963 5 1 0 1.241481 -0.789534 -0.864419 6 1 0 1.241480 1.143380 -0.251538 7 7 0 -0.731134 0.000000 -0.000001 8 5 0 0.936612 0.000002 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4938914 17.5063494 17.5063331 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 40.4424335500 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 read-write file. 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. DSYEVD returned Info= 91 IAlg= 4 N= 60 NDim= 60 NE2= 528139 trying DSYEV. SCF Done: E(RB3LYP) = -83.2246890591 A.U. after 7 cycles Convg = 0.2249D-08 -V/T = 2.0104 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 0.000002295 -0.000000177 0.000000814 2 1 0.000001619 0.000000861 -0.000000093 3 1 0.000001555 -0.000000259 -0.000000532 4 1 0.000001839 0.000000165 -0.000001640 5 1 0.000001740 0.000000592 0.000001824 6 1 0.000001875 -0.000002005 0.000000488 7 7 0.000001770 -0.000000220 -0.000000398 8 5 -0.000012693 0.000001043 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012693 RMS 0.000002875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007239 RMS 0.000001942 Search for a local minimum. Step number 3 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.64D-08 DEPred=-2.44D-09 R= 6.72D+00 Trust test= 6.72D+00 RLast= 2.42D-04 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00229 0.05415 0.05429 0.06502 0.06603 Eigenvalues --- 0.10646 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16308 0.20394 0.23942 0.23945 0.26124 Eigenvalues --- 0.44551 0.44565 0.44692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-2.96191715D-10. DidBck=F Rises=F RFO-DIIS coefs: 1.32158 -0.32512 0.00354 Iteration 1 RMS(Cart)= 0.00001779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R5 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R6 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R7 3.15158 -0.00001 -0.00001 -0.00004 -0.00006 3.15153 A1 1.88277 0.00000 0.00001 0.00001 0.00002 1.88279 A2 1.88277 0.00000 0.00001 0.00001 0.00002 1.88279 A3 1.93775 0.00000 -0.00001 -0.00001 -0.00003 1.93772 A4 1.88277 0.00000 0.00001 0.00001 0.00002 1.88279 A5 1.93773 0.00000 -0.00001 -0.00001 -0.00002 1.93771 A6 1.93773 0.00000 -0.00001 0.00000 -0.00001 1.93771 A7 1.98748 0.00000 -0.00001 0.00000 -0.00001 1.98747 A8 1.98749 0.00000 -0.00002 0.00000 -0.00002 1.98747 A9 1.82554 0.00000 0.00002 0.00000 0.00002 1.82557 A10 1.98750 0.00000 -0.00002 0.00000 -0.00002 1.98748 A11 1.82555 0.00000 0.00002 0.00000 0.00002 1.82557 A12 1.82555 0.00000 0.00002 0.00000 0.00002 1.82557 D1 -3.14159 0.00000 -0.00002 0.00000 -0.00002 3.14158 D2 -1.04720 0.00000 -0.00001 0.00001 -0.00001 -1.04721 D3 1.04721 0.00000 -0.00002 0.00000 -0.00002 1.04719 D4 -1.04719 0.00000 -0.00002 0.00000 -0.00002 -1.04721 D5 1.04720 0.00000 -0.00002 0.00000 -0.00001 1.04719 D6 -3.14158 0.00000 -0.00002 0.00000 -0.00002 3.14159 D7 1.04720 0.00000 -0.00002 0.00000 -0.00002 1.04718 D8 3.14158 0.00000 -0.00001 0.00001 -0.00001 3.14158 D9 -1.04719 0.00000 -0.00002 0.00000 -0.00002 -1.04721 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000058 0.000060 YES RMS Displacement 0.000018 0.000040 YES Predicted change in Energy=-4.361519D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 -DE/DX = 0.0 ! ! R2 R(2,7) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,7) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,8) 1.2098 -DE/DX = 0.0 ! ! R5 R(5,8) 1.2098 -DE/DX = 0.0 ! ! R6 R(6,8) 1.2098 -DE/DX = 0.0 ! ! R7 R(7,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(1,7,2) 107.8749 -DE/DX = 0.0 ! ! A2 A(1,7,3) 107.8749 -DE/DX = 0.0 ! ! A3 A(1,7,8) 111.0247 -DE/DX = 0.0 ! ! A4 A(2,7,3) 107.8749 -DE/DX = 0.0 ! ! A5 A(2,7,8) 111.0235 -DE/DX = 0.0 ! ! A6 A(3,7,8) 111.0235 -DE/DX = 0.0 ! ! A7 A(4,8,5) 113.8743 -DE/DX = 0.0 ! ! A8 A(4,8,6) 113.8749 -DE/DX = 0.0 ! ! A9 A(4,8,7) 104.5959 -DE/DX = 0.0 ! ! A10 A(5,8,6) 113.8754 -DE/DX = 0.0 ! ! A11 A(5,8,7) 104.5963 -DE/DX = 0.0 ! ! A12 A(6,8,7) 104.5964 -DE/DX = 0.0 ! ! D1 D(1,7,8,4) 180.0004 -DE/DX = 0.0 ! ! D2 D(1,7,8,5) -60.0003 -DE/DX = 0.0 ! ! D3 D(1,7,8,6) 60.0005 -DE/DX = 0.0 ! ! D4 D(2,7,8,4) -59.9993 -DE/DX = 0.0 ! ! D5 D(2,7,8,5) 60.0 -DE/DX = 0.0 ! ! D6 D(2,7,8,6) 180.0007 -DE/DX = 0.0 ! ! D7 D(3,7,8,4) 60.0002 -DE/DX = 0.0 ! ! D8 D(3,7,8,5) 179.9995 -DE/DX = 0.0 ! ! D9 D(3,7,8,6) -59.9998 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.096529 -0.393309 0.865472 2 1 0 -1.096484 0.946213 -0.092135 3 1 0 -1.096496 -0.552859 -0.773392 4 1 0 1.241504 0.484357 -1.065811 5 1 0 1.241495 0.680833 0.952388 6 1 0 1.241480 -1.165228 0.113437 7 7 0 -0.731120 0.000008 -0.000010 8 5 0 0.936626 -0.000013 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646612 0.000000 3 H 1.646612 1.646611 0.000000 4 H 3.156984 2.574402 2.574407 0.000000 5 H 2.574431 2.574413 3.156979 2.027740 0.000000 6 H 2.574432 3.156979 2.574411 2.027747 2.027752 7 N 1.018470 1.018470 1.018470 2.293855 2.293860 8 B 2.244423 2.244409 2.244408 1.209765 1.209764 6 7 8 6 H 0.000000 7 N 2.293860 0.000000 8 B 1.209764 1.667746 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 -1.096531 0.287334 -0.906205 2 1 0 -1.096510 -0.928469 0.204269 3 1 0 -1.096511 0.641130 0.701949 4 1 0 1.241474 -0.353851 1.115963 5 1 0 1.241481 -0.789534 -0.864419 6 1 0 1.241480 1.143380 -0.251538 7 7 0 -0.731134 0.000000 -0.000001 8 5 0 0.936612 0.000002 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4938914 17.5063494 17.5063331 ********************************************************************** 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 -- -14.41339 -6.67453 -0.94746 -0.54790 -0.54790 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18576 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45498 0.45498 0.47858 Alpha virt. eigenvalues -- 0.65291 0.65292 0.66860 0.78884 0.80141 Alpha virt. eigenvalues -- 0.80141 0.88743 0.95665 0.95665 0.99966 Alpha virt. eigenvalues -- 1.18494 1.18495 1.44165 1.54915 1.54916 Alpha virt. eigenvalues -- 1.66101 1.76103 1.76103 2.00520 2.08659 Alpha virt. eigenvalues -- 2.18109 2.18109 2.27050 2.27050 2.29455 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44819 2.69202 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90679 3.04081 3.16379 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40201 3.40202 3.63698 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418944 -0.021358 -0.021358 0.003405 -0.001442 -0.001441 2 H -0.021358 0.418943 -0.021357 -0.001442 -0.001441 0.003405 3 H -0.021358 -0.021357 0.418943 -0.001442 0.003405 -0.001441 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020035 -0.020035 5 H -0.001442 -0.001441 0.003405 -0.020035 0.766684 -0.020034 6 H -0.001441 0.003405 -0.001441 -0.020035 -0.020034 0.766683 7 N 0.338531 0.338531 0.338531 -0.027570 -0.027570 -0.027570 8 B -0.017551 -0.017552 -0.017552 0.417381 0.417382 0.417382 7 8 1 H 0.338531 -0.017551 2 H 0.338531 -0.017552 3 H 0.338531 -0.017552 4 H -0.027570 0.417381 5 H -0.027570 0.417382 6 H -0.027570 0.417382 7 N 6.475596 0.182962 8 B 0.182962 3.582075 Mulliken atomic charges: 1 1 H 0.302270 2 H 0.302271 3 H 0.302271 4 H -0.116949 5 H -0.116948 6 H -0.116948 7 N -0.591441 8 B 0.035474 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315371 8 B -0.315371 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= 0.0000 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1083 YY= -15.5735 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3565 YY= 0.1783 ZZ= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3853 YYY= -1.2673 ZZZ= -0.9627 XYY= -8.1061 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1061 YZZ= 1.2673 YYZ= 0.9627 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6780 YYYY= -34.2846 ZZZZ= -34.2845 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.6241 YYYZ= 0.0000 ZZZX= 0.4741 ZZZY= 0.0000 XXYY= -23.5143 XXZZ= -23.5143 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= -0.4741 ZZXY= -0.6241 N-N= 4.044243355000D+01 E-N=-2.729726221968D+02 KE= 8.236808059726D+01 1|1|UNPC-CHWS-117|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|LL4310|18-Nov-2012|0|| # opt=tight freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultr afine||Title Card Required||0,1|H,-1.0965292793,-0.3933094643,0.865471 7757|H,-1.0964838878,0.9462128626,-0.0921346424|H,-1.0964961781,-0.552 8594673,-0.7733917913|H,1.2415037743,0.484357052,-1.0658112306|H,1.241 4952579,0.6808325066,0.9523881253|H,1.2414799846,-1.1652280087,0.11343 72|N,-0.7311197582,0.0000078667,-0.0000101756|B,0.9366260867,-0.000013 3475,0.0000057389||Version=EM64W-G09RevC.01|State=1-A|HF=-83.2246891|R MSD=2.249e-009|RMSF=2.875e-006|Dipole=-2.1892642,0.0000274,-0.0000234| Quadrupole=-0.2650654,0.1325382,0.1325272,0.0000065,-0.0000107,0.00000 25|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 1 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 18 21:33:02 2012. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/7=10,10=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; 1/7=10,10=4,30=1/3; 99//99; Structure from the checkpoint file: \\ic.ac.uk\homes\ll4310\Desktop\3rdyearlabs\BH3NH3\BH3NH3_frequency.chk ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-1.0965292793,-0.3933094643,0.8654717757 H,0,-1.0964838878,0.9462128626,-0.0921346424 H,0,-1.0964961781,-0.5528594673,-0.7733917913 H,0,1.2415037743,0.484357052,-1.0658112306 H,0,1.2414952579,0.6808325066,0.9523881253 H,0,1.2414799846,-1.1652280087,0.1134372 N,0,-0.7311197582,0.0000078667,-0.0000101756 B,0,0.9366260867,-0.0000133475,0.0000057389 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.0185 calculate D2E/DX2 analytically ! ! R2 R(2,7) 1.0185 calculate D2E/DX2 analytically ! ! R3 R(3,7) 1.0185 calculate D2E/DX2 analytically ! ! R4 R(4,8) 1.2098 calculate D2E/DX2 analytically ! ! R5 R(5,8) 1.2098 calculate D2E/DX2 analytically ! ! R6 R(6,8) 1.2098 calculate D2E/DX2 analytically ! ! R7 R(7,8) 1.6677 calculate D2E/DX2 analytically ! ! A1 A(1,7,2) 107.8749 calculate D2E/DX2 analytically ! ! A2 A(1,7,3) 107.8749 calculate D2E/DX2 analytically ! ! A3 A(1,7,8) 111.0247 calculate D2E/DX2 analytically ! ! A4 A(2,7,3) 107.8749 calculate D2E/DX2 analytically ! ! A5 A(2,7,8) 111.0235 calculate D2E/DX2 analytically ! ! A6 A(3,7,8) 111.0235 calculate D2E/DX2 analytically ! ! A7 A(4,8,5) 113.8743 calculate D2E/DX2 analytically ! ! A8 A(4,8,6) 113.8749 calculate D2E/DX2 analytically ! ! A9 A(4,8,7) 104.5959 calculate D2E/DX2 analytically ! ! A10 A(5,8,6) 113.8754 calculate D2E/DX2 analytically ! ! A11 A(5,8,7) 104.5963 calculate D2E/DX2 analytically ! ! A12 A(6,8,7) 104.5964 calculate D2E/DX2 analytically ! ! D1 D(1,7,8,4) -179.9996 calculate D2E/DX2 analytically ! ! D2 D(1,7,8,5) -60.0003 calculate D2E/DX2 analytically ! ! D3 D(1,7,8,6) 60.0005 calculate D2E/DX2 analytically ! ! D4 D(2,7,8,4) -59.9993 calculate D2E/DX2 analytically ! ! D5 D(2,7,8,5) 60.0 calculate D2E/DX2 analytically ! ! D6 D(2,7,8,6) -179.9993 calculate D2E/DX2 analytically ! ! D7 D(3,7,8,4) 60.0002 calculate D2E/DX2 analytically ! ! D8 D(3,7,8,5) 179.9995 calculate D2E/DX2 analytically ! ! D9 D(3,7,8,6) -59.9998 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 -1.096529 -0.393309 0.865472 2 1 0 -1.096484 0.946213 -0.092135 3 1 0 -1.096496 -0.552859 -0.773392 4 1 0 1.241504 0.484357 -1.065811 5 1 0 1.241495 0.680833 0.952388 6 1 0 1.241480 -1.165228 0.113437 7 7 0 -0.731120 0.000008 -0.000010 8 5 0 0.936626 -0.000013 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646612 0.000000 3 H 1.646612 1.646611 0.000000 4 H 3.156984 2.574402 2.574407 0.000000 5 H 2.574431 2.574413 3.156979 2.027740 0.000000 6 H 2.574432 3.156979 2.574411 2.027747 2.027752 7 N 1.018470 1.018470 1.018470 2.293855 2.293860 8 B 2.244423 2.244409 2.244408 1.209765 1.209764 6 7 8 6 H 0.000000 7 N 2.293860 0.000000 8 B 1.209764 1.667746 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 -1.096531 0.287334 -0.906205 2 1 0 -1.096510 -0.928469 0.204269 3 1 0 -1.096511 0.641130 0.701949 4 1 0 1.241474 -0.353851 1.115963 5 1 0 1.241481 -0.789534 -0.864419 6 1 0 1.241480 1.143380 -0.251538 7 7 0 -0.731134 0.000000 -0.000001 8 5 0 0.936612 0.000002 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4938914 17.5063494 17.5063331 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 40.4424335500 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\ll4310\Desktop\3rdyearlabs\BH3NH3\BH3NH3_frequency.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) = -83.2246890591 A.U. after 1 cycles Convg = 0.2294D-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 1.07D-01. 24 vectors produced by pass 2 Test12= 1.70D-15 3.70D-09 XBig12= 5.36D-04 7.57D-03. 24 vectors produced by pass 3 Test12= 1.70D-15 3.70D-09 XBig12= 9.74D-07 3.48D-04. 24 vectors produced by pass 4 Test12= 1.70D-15 3.70D-09 XBig12= 5.47D-10 5.98D-06. 4 vectors produced by pass 5 Test12= 1.70D-15 3.70D-09 XBig12= 1.83D-13 1.10D-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 -- -14.41339 -6.67453 -0.94746 -0.54790 -0.54790 Alpha occ. eigenvalues -- -0.50382 -0.34683 -0.26700 -0.26700 Alpha virt. eigenvalues -- 0.02816 0.10585 0.10585 0.18576 0.22070 Alpha virt. eigenvalues -- 0.22070 0.24968 0.45498 0.45498 0.47858 Alpha virt. eigenvalues -- 0.65291 0.65292 0.66860 0.78884 0.80141 Alpha virt. eigenvalues -- 0.80141 0.88743 0.95665 0.95665 0.99966 Alpha virt. eigenvalues -- 1.18494 1.18495 1.44165 1.54915 1.54916 Alpha virt. eigenvalues -- 1.66101 1.76103 1.76103 2.00520 2.08659 Alpha virt. eigenvalues -- 2.18109 2.18109 2.27050 2.27050 2.29455 Alpha virt. eigenvalues -- 2.44336 2.44337 2.44819 2.69202 2.69203 Alpha virt. eigenvalues -- 2.72453 2.90678 2.90679 3.04081 3.16379 Alpha virt. eigenvalues -- 3.21913 3.21913 3.40201 3.40202 3.63698 Alpha virt. eigenvalues -- 4.11358 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418944 -0.021358 -0.021358 0.003405 -0.001442 -0.001441 2 H -0.021358 0.418943 -0.021357 -0.001442 -0.001441 0.003405 3 H -0.021358 -0.021357 0.418943 -0.001442 0.003405 -0.001441 4 H 0.003405 -0.001442 -0.001442 0.766687 -0.020035 -0.020035 5 H -0.001442 -0.001441 0.003405 -0.020035 0.766684 -0.020034 6 H -0.001441 0.003405 -0.001441 -0.020035 -0.020034 0.766683 7 N 0.338531 0.338531 0.338531 -0.027570 -0.027570 -0.027570 8 B -0.017551 -0.017552 -0.017552 0.417381 0.417382 0.417382 7 8 1 H 0.338531 -0.017551 2 H 0.338531 -0.017552 3 H 0.338531 -0.017552 4 H -0.027570 0.417381 5 H -0.027570 0.417382 6 H -0.027570 0.417382 7 N 6.475596 0.182962 8 B 0.182962 3.582075 Mulliken atomic charges: 1 1 H 0.302270 2 H 0.302271 3 H 0.302271 4 H -0.116949 5 H -0.116948 6 H -0.116948 7 N -0.591441 8 B 0.035474 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 7 N 0.315371 8 B -0.315371 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 H 0.180650 2 H 0.180651 3 H 0.180650 4 H -0.235331 5 H -0.235327 6 H -0.235332 7 N -0.363351 8 B 0.527391 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 N 0.178599 8 B -0.178599 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 117.9178 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5646 Y= 0.0000 Z= 0.0000 Tot= 5.5646 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1083 YY= -15.5735 ZZ= -15.5735 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3565 YY= 0.1783 ZZ= 0.1783 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3853 YYY= -1.2673 ZZZ= -0.9627 XYY= -8.1061 XXY= 0.0000 XXZ= 0.0000 XZZ= -8.1061 YZZ= 1.2673 YYZ= 0.9627 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6780 YYYY= -34.2846 ZZZZ= -34.2845 XXXY= 0.0000 XXXZ= 0.0001 YYYX= 0.6241 YYYZ= 0.0000 ZZZX= 0.4741 ZZZY= 0.0000 XXYY= -23.5143 XXZZ= -23.5143 YYZZ= -11.4282 XXYZ= 0.0000 YYXZ= -0.4741 ZZXY= -0.6241 N-N= 4.044243355000D+01 E-N=-2.729726223372D+02 KE= 8.236808064442D+01 Exact polarizability: 22.944 0.000 24.102 0.000 0.000 24.102 Approx polarizability: 26.332 0.000 31.233 0.000 0.000 31.232 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 --- -4.8605 -1.7034 -0.0007 -0.0005 0.0014 2.3409 Low frequencies --- 263.3964 632.8924 638.4023 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 263.3963 632.8924 638.4023 Red. masses -- 1.0078 5.0024 1.0452 Frc consts -- 0.0412 1.1806 0.2510 IR Inten -- 0.0000 14.0170 3.5486 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.43 -0.14 0.36 0.00 0.00 0.53 -0.04 -0.18 2 1 0.00 0.10 0.44 0.36 0.00 0.00 -0.05 -0.03 -0.21 3 1 0.00 0.33 -0.30 0.36 0.00 0.00 -0.48 -0.01 -0.19 4 1 0.00 -0.35 -0.11 -0.29 0.01 -0.03 0.42 -0.03 -0.11 5 1 0.00 0.27 -0.25 -0.29 0.02 0.02 -0.37 0.01 -0.13 6 1 0.00 0.08 0.36 -0.29 -0.03 0.01 -0.04 -0.02 -0.15 7 7 0.00 0.00 0.00 0.36 0.00 0.00 0.00 0.01 0.05 8 5 0.00 0.00 0.00 -0.48 0.00 0.00 0.00 0.00 0.03 4 5 6 A A A Frequencies -- 638.4446 1069.1468 1069.1485 Red. masses -- 1.0452 1.3347 1.3346 Frc consts -- 0.2510 0.8989 0.8989 IR Inten -- 3.5476 40.5108 40.5041 Atom AN X Y Z X Y Z X Y Z 1 1 -0.25 -0.21 0.01 0.14 0.12 0.02 -0.43 0.02 0.07 2 1 0.58 -0.17 0.02 -0.44 0.07 0.01 0.10 0.01 0.13 3 1 -0.34 -0.20 0.04 0.30 0.10 -0.03 0.33 -0.03 0.10 4 1 -0.19 -0.15 0.00 -0.19 -0.16 -0.04 0.60 -0.04 -0.05 5 1 -0.26 -0.13 0.04 -0.42 -0.11 0.06 -0.47 0.06 -0.10 6 1 0.46 -0.11 0.01 0.61 -0.04 -0.03 -0.13 -0.03 -0.16 7 7 0.00 0.05 -0.01 0.00 -0.11 0.00 0.00 0.00 -0.11 8 5 0.00 0.03 0.00 0.00 0.14 0.00 0.00 0.00 0.14 7 8 9 A A A Frequencies -- 1196.1807 1203.5343 1203.5530 Red. masses -- 1.1451 1.0608 1.0608 Frc consts -- 0.9653 0.9053 0.9053 IR Inten -- 108.9731 3.4685 3.4687 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 -0.01 -0.01 0.00 -0.02 0.01 0.00 2 1 -0.02 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 -0.01 3 1 -0.02 0.00 0.00 0.02 0.00 0.00 0.00 0.01 -0.01 4 1 0.55 0.05 -0.17 0.10 0.68 0.17 0.26 -0.22 -0.20 5 1 0.55 0.12 0.13 -0.28 0.00 -0.18 -0.04 -0.56 0.49 6 1 0.55 -0.17 0.04 0.18 0.04 0.59 -0.22 0.20 0.44 7 7 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 8 5 -0.11 0.00 0.00 0.00 -0.06 -0.04 0.00 0.04 -0.06 10 11 12 A A A Frequencies -- 1328.7848 1676.0380 1676.0471 Red. masses -- 1.1792 1.0555 1.0555 Frc consts -- 1.2267 1.7470 1.7470 IR Inten -- 113.6181 27.5657 27.5658 Atom AN X Y Z X Y Z X Y Z 1 1 0.53 0.06 -0.20 0.22 0.48 0.03 -0.18 0.53 0.27 2 1 0.53 -0.21 0.05 0.04 0.14 0.73 0.28 -0.17 -0.08 3 1 0.53 0.14 0.16 -0.27 -0.29 0.08 -0.10 0.48 -0.51 4 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.01 0.01 5 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 -0.01 6 1 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 7 7 -0.11 0.00 0.00 0.00 -0.02 -0.06 0.00 -0.06 0.02 8 5 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 13 14 15 A A A Frequencies -- 2472.0034 2532.1072 2532.1170 Red. masses -- 1.0218 1.1176 1.1176 Frc consts -- 3.6789 4.2219 4.2219 IR Inten -- 67.1956 231.2527 231.2410 Atom AN X Y Z X Y Z X Y Z 1 1 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 2 1 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 3 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 4 1 0.15 -0.17 0.53 0.20 -0.22 0.71 0.07 -0.09 0.24 5 1 0.15 -0.38 -0.41 -0.04 0.11 0.10 -0.21 0.52 0.57 6 1 0.15 0.54 -0.12 -0.16 -0.58 0.12 0.14 0.50 -0.12 7 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 5 -0.04 0.00 0.00 0.00 0.06 -0.08 0.00 -0.08 -0.06 16 17 18 A A A Frequencies -- 3464.0965 3581.1335 3581.1460 Red. masses -- 1.0270 1.0921 1.0921 Frc consts -- 7.2611 8.2519 8.2519 IR Inten -- 2.5114 27.9540 27.9539 Atom AN X Y Z X Y Z X Y Z 1 1 0.18 -0.17 0.52 -0.19 0.14 -0.49 0.21 -0.18 0.54 2 1 0.18 0.54 -0.12 0.28 0.73 -0.16 0.06 0.15 -0.05 3 1 0.18 -0.37 -0.40 -0.09 0.15 0.19 -0.27 0.49 0.53 4 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 5 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 7 7 -0.04 0.00 0.00 0.00 -0.07 0.03 0.00 -0.03 -0.07 8 5 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 7 and mass 14.00307 Atom 8 has atomic number 5 and mass 11.00931 Molecular mass: 31.05933 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 24.55634 103.09067 103.09076 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) 3.52715 0.84017 0.84017 Rotational constants (GHZ): 73.49389 17.50635 17.50633 Zero-point vibrational energy 183974.7 (Joules/Mol) 43.97101 (Kcal/Mol) Warning -- explicit consideration of 1 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 378.97 910.59 918.52 918.58 1538.26 (Kelvin) 1538.26 1721.04 1731.62 1731.64 1911.82 2411.44 2411.45 3556.66 3643.13 3643.15 4984.06 5152.45 5152.46 Zero-point correction= 0.070072 (Hartree/Particle) Thermal correction to Energy= 0.073917 Thermal correction to Enthalpy= 0.074861 Thermal correction to Gibbs Free Energy= 0.046571 Sum of electronic and zero-point Energies= -83.154617 Sum of electronic and thermal Energies= -83.150772 Sum of electronic and thermal Enthalpies= -83.149828 Sum of electronic and thermal Free Energies= -83.178118 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 46.383 12.014 59.540 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 36.233 Rotational 0.889 2.981 20.195 Vibrational 44.606 6.053 3.112 Vibration 1 0.670 1.740 1.639 Q Log10(Q) Ln(Q) Total Bot 0.379064D-21 -21.421287 -49.324336 Total V=0 0.645137D+11 10.809652 24.890144 Vib (Bot) 0.963434D-32 -32.016178 -73.719974 Vib (Bot) 1 0.736174D+00 -0.133019 -0.306289 Vib (V=0) 0.163969D+01 0.214761 0.494506 Vib (V=0) 1 0.138992D+01 0.142989 0.329244 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.680367D+07 6.832743 15.732973 Rotational 0.578293D+04 3.762148 8.662665 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000002295 -0.000000178 0.000000815 2 1 0.000001619 0.000000862 -0.000000092 3 1 0.000001555 -0.000000260 -0.000000533 4 1 0.000001840 0.000000165 -0.000001640 5 1 0.000001740 0.000000593 0.000001824 6 1 0.000001875 -0.000002006 0.000000489 7 7 0.000001769 -0.000000220 -0.000000398 8 5 -0.000012691 0.000001043 -0.000000464 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012691 RMS 0.000002875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007237 RMS 0.000001942 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 --- 0.00172 0.03562 0.03562 0.04219 0.04220 Eigenvalues --- 0.08082 0.09028 0.09029 0.10269 0.15521 Eigenvalues --- 0.15521 0.19063 0.22181 0.22181 0.23119 Eigenvalues --- 0.44956 0.44956 0.45021 Angle between quadratic step and forces= 20.14 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001989 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R2 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R3 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R4 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R5 2.28612 0.00000 0.00000 0.00001 0.00001 2.28613 R6 2.28612 0.00000 0.00000 0.00001 0.00001 2.28614 R7 3.15158 -0.00001 0.00000 -0.00008 -0.00008 3.15150 A1 1.88277 0.00000 0.00000 0.00001 0.00001 1.88279 A2 1.88277 0.00000 0.00000 0.00002 0.00002 1.88279 A3 1.93775 0.00000 0.00000 -0.00003 -0.00003 1.93772 A4 1.88277 0.00000 0.00000 0.00001 0.00001 1.88279 A5 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A6 1.93773 0.00000 0.00000 -0.00001 -0.00001 1.93772 A7 1.98748 0.00000 0.00000 -0.00001 -0.00001 1.98747 A8 1.98749 0.00000 0.00000 -0.00002 -0.00002 1.98747 A9 1.82554 0.00000 0.00000 0.00003 0.00003 1.82557 A10 1.98750 0.00000 0.00000 -0.00003 -0.00003 1.98747 A11 1.82555 0.00000 0.00000 0.00002 0.00002 1.82557 A12 1.82555 0.00000 0.00000 0.00002 0.00002 1.82557 D1 -3.14159 0.00000 0.00000 -0.00001 -0.00001 3.14159 D2 -1.04720 0.00000 0.00000 0.00000 0.00000 -1.04720 D3 1.04721 0.00000 0.00000 -0.00001 -0.00001 1.04720 D4 -1.04719 0.00000 0.00000 -0.00002 -0.00002 -1.04720 D5 1.04720 0.00000 0.00000 0.00000 0.00000 1.04719 D6 -3.14158 0.00000 0.00000 -0.00002 -0.00002 3.14159 D7 1.04720 0.00000 0.00000 -0.00001 -0.00001 1.04719 D8 3.14158 0.00000 0.00000 0.00000 0.00000 3.14159 D9 -1.04719 0.00000 0.00000 -0.00001 -0.00001 -1.04720 Item Value Threshold Converged? Maximum Force 0.000007 0.000015 YES RMS Force 0.000002 0.000010 YES Maximum Displacement 0.000070 0.000060 NO RMS Displacement 0.000020 0.000040 YES Predicted change in Energy=-5.309009D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CHWS-117|Freq|RB3LYP|6-31G(d,p)|B1H6N1|LL4310|18-Nov-2012|0|| #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ||Title Card Required||0,1|H,-1.0965292793,-0.3933094643,0.8654717757| H,-1.0964838878,0.9462128626,-0.0921346424|H,-1.0964961781,-0.55285946 73,-0.7733917913|H,1.2415037743,0.484357052,-1.0658112306|H,1.24149525 79,0.6808325066,0.9523881253|H,1.2414799846,-1.1652280087,0.1134372|N, -0.7311197582,0.0000078667,-0.0000101756|B,0.9366260867,-0.0000133475, 0.0000057389||Version=EM64W-G09RevC.01|State=1-A|HF=-83.2246891|RMSD=2 .294e-010|RMSF=2.875e-006|ZeroPoint=0.0700723|Thermal=0.0739167|Dipole =-2.1892642,0.0000274,-0.0000234|DipoleDeriv=0.1661469,-0.0250363,0.05 50907,-0.0154119,0.1983794,0.0120019,0.0339125,0.0120038,0.1774223,0.1 661551,0.0602269,-0.005862,0.037074,0.1722637,0.0030739,-0.0036089,0.0 030746,0.203533,0.1661518,-0.0351926,-0.0492279,-0.0216618,0.1930563,- 0.0150759,-0.0303007,-0.0150772,0.1827415,-0.1963907,0.0057493,-0.0126 539,-0.0364199,-0.1559579,0.1132319,0.0801356,0.1132334,-0.3536432,-0. 1963914,0.0080839,0.0113037,-0.0511881,-0.2061631,-0.1422212,-0.071606 6,-0.1422149,-0.3034272,-0.1963896,-0.0138344,0.0013466,0.0876077,-0.4 022858,0.028994,-0.0085293,0.0289917,-0.1073201,-0.6927652,0.000007,-0 .0000099,0.0000069,-0.1986459,-0.0000026,-0.00001,-0.0000036,-0.198642 2,0.7834831,-0.0000039,0.0000127,-0.0000069,0.3993532,-0.0000021,0.000 0075,-0.0000079,0.399336|Polar=22.9442455,0.0000487,24.1019337,-0.0000 009,-0.000091,24.1018369|PG=C01 [X(B1H6N1)]|NImag=0||0.08768367,0.0531 4359,0.11801515,-0.11693917,-0.12950621,0.34414207,0.00306569,-0.01578 790,0.00117641,0.08767446,0.00622117,-0.01162655,-0.00147816,-0.127824 41,0.39977732,-0.01455656,0.03330226,-0.00074434,0.01244274,-0.0331670 2,0.06239253,0.00306669,0.00949658,0.01266770,0.00306526,0.00891205,0. 01308330,0.08767897,0.00687433,0.01031540,0.01414605,-0.01571803,-0.01 724608,-0.03005970,0.07469255,0.17545609,-0.01425998,-0.02063353,-0.02 268699,0.00189079,0.00472179,0.00487431,0.10448306,0.16267256,0.286717 79,-0.00668301,0.00001116,-0.00002456,0.00191952,-0.00065434,0.0000673 9,0.00192106,0.00037885,0.00053676,0.05021117,0.00054489,0.00096229,-0 .00031466,-0.00101996,-0.00001273,0.00002647,0.00027822,-0.00041411,0. 00020938,0.01989939,0.06182515,-0.00119895,-0.00031459,0.00151159,0.00 052220,-0.00014078,-0.00061934,0.00111209,0.00037627,-0.00021859,-0.04 378058,-0.06698235,0.17876600,0.00192121,0.00026831,-0.00059989,0.0019 2133,-0.00065421,0.00005976,-0.00668295,0.00001573,0.00002179,0.004361 21,0.00365550,0.00419395,0.05021162,0.00005815,-0.00051723,-0.00015052 ,-0.00110226,-0.00001403,-0.00014536,0.00076601,0.00110176,0.00039521, 0.00277830,0.00683676,0.00578681,0.02796663,0.09152475,-0.00114489,-0. 00031736,-0.00011508,-0.00031474,0.00002184,-0.00061821,0.00107131,0.0 0039521,0.00137209,-0.00482140,-0.00962828,-0.01270875,0.03912367,0.08 412835,0.14906963,0.00192167,0.00027499,-0.00059626,-0.00668302,-0.000 02663,0.00000251,0.00192057,0.00038565,0.00053219,0.00436120,-0.005564 17,0.00000450,0.00436179,-0.00546012,0.00106864,0.05021298,0.00082365, -0.00052086,-0.00031431,-0.00131058,0.00164674,-0.00008053,0.00096196, -0.00041824,0.00037471,0.00180435,-0.00615857,0.00171653,0.00278540,-0 .00948544,0.00020487,-0.04786514,0.20753930,-0.00079733,-0.00014711,-0 .00011148,0.00012754,-0.00008051,0.00082711,0.00062283,0.00020788,-0.0 0021429,-0.00526282,0.01713090,0.00028712,0.00481552,-0.01521029,0.003 61459,0.00465704,-0.01714555,0.03305366,-0.08609255,-0.04629383,0.1018 6523,-0.08608286,0.11134746,-0.01083813,-0.08608817,-0.06506410,-0.091 01498,-0.01415710,-0.00064454,0.00141961,-0.01415598,-0.00090671,-0.00 126836,-0.01415516,0.00155214,-0.00015159,0.35739279,-0.05803481,-0.11 756971,0.11808523,0.13959310,-0.37448184,0.03024281,-0.08156894,-0.169 94370,-0.14832645,-0.01054947,0.00041469,0.00002005,-0.01482849,0.0004 0560,-0.00002552,0.02537806,0.00037009,0.00000553,0.00001041,0.7141668 9,0.12770228,0.11808429,-0.32375313,-0.01358825,0.03024243,-0.06685332 ,-0.11410236,-0.14832499,-0.27139386,0.02321386,0.00001988,0.00037914, -0.02074278,-0.00002531,0.00038793,-0.00247080,0.00000518,0.00042342,- 0.00001091,-0.00000176,0.71417219,-0.00488339,-0.00111291,0.00245053,- 0.00488039,0.00267891,-0.00026100,-0.00488143,-0.00156497,-0.00218961, -0.04193404,-0.01714932,0.03772718,-0.04193824,-0.02409999,-0.03371423 ,-0.04194002,0.04124822,-0.00401119,-0.05666096,0.00000015,-0.00000104 ,0.19711847,-0.00963096,0.00094152,-0.00046741,0.02317004,0.00195717,- 0.00011893,-0.01353841,0.00114888,0.00058634,-0.01366825,-0.06345348,0 .05953806,-0.01920887,-0.08985217,-0.07477911,0.03287736,-0.19297302,0 .01523916,-0.00000082,-0.05336202,0.00000028,-0.00000009,0.39559312,0. 02119460,-0.00046774,0.00175734,-0.00225669,-0.00011959,0.00074126,-0. 01893793,0.00058673,0.00154954,0.03007136,0.05953867,-0.16739716,-0.02 687201,-0.07477889,-0.14100220,-0.00319781,0.01523910,-0.03788012,-0.0 0000088,0.00000011,-0.05336238,-0.00000064,0.00000161,0.39559372||-0.0 0000229,0.00000018,-0.00000082,-0.00000162,-0.00000086,0.00000009,-0.0 0000156,0.00000026,0.00000053,-0.00000184,-0.00000017,0.00000164,-0.00 000174,-0.00000059,-0.00000182,-0.00000187,0.00000201,-0.00000049,-0.0 0000177,0.00000022,0.00000040,0.00001269,-0.00000104,0.00000046|||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 2 minutes 39.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sun Nov 18 21:35:41 2012.