Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 65796. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 15-May-2018 ****************************************** %chk=H:\3rd year Labs\NH3BH3\emw15_NH3BH3_opt.chk Default route: MaxDisk=10GB ---------------------------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine ---------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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; 1/14=-1,18=20,19=15,26=4/3(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=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-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 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B 0.93672 0.00012 -0.00008 H 1.24208 0.29569 -1.13238 H 1.24103 -1.1294 0.3102 N -0.73122 0.00008 -0.00007 H -1.09668 -0.67671 -0.66765 H -1.0959 -0.24027 0.92001 H 1.24185 0.83305 0.82245 H -1.09745 0.9165 -0.25174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2094 estimate D2E/DX2 ! ! R2 R(1,3) 1.2102 estimate D2E/DX2 ! ! R3 R(1,4) 1.6679 estimate D2E/DX2 ! ! R4 R(1,7) 1.2097 estimate D2E/DX2 ! ! R5 R(4,5) 1.0185 estimate D2E/DX2 ! ! R6 R(4,6) 1.0185 estimate D2E/DX2 ! ! R7 R(4,8) 1.0185 estimate D2E/DX2 ! ! A1 A(2,1,3) 113.8683 estimate D2E/DX2 ! ! A2 A(2,1,4) 104.6254 estimate D2E/DX2 ! ! A3 A(2,1,7) 113.8672 estimate D2E/DX2 ! ! A4 A(3,1,4) 104.5615 estimate D2E/DX2 ! ! A5 A(3,1,7) 113.8823 estimate D2E/DX2 ! ! A6 A(4,1,7) 104.61 estimate D2E/DX2 ! ! A7 A(1,4,5) 111.0296 estimate D2E/DX2 ! ! A8 A(1,4,6) 110.9826 estimate D2E/DX2 ! ! A9 A(1,4,8) 111.0734 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.8688 estimate D2E/DX2 ! ! A11 A(5,4,8) 107.8737 estimate D2E/DX2 ! ! A12 A(6,4,8) 107.8675 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 60.0214 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 179.99 estimate D2E/DX2 ! ! D3 D(2,1,4,8) -60.0139 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -59.9687 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 59.9999 estimate D2E/DX2 ! ! D6 D(3,1,4,8) 179.996 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -179.9678 estimate D2E/DX2 ! ! D8 D(7,1,4,6) -59.9991 estimate D2E/DX2 ! ! D9 D(7,1,4,8) 59.997 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 5 0 0.936718 0.000120 -0.000083 2 1 0 1.242078 0.295693 -1.132384 3 1 0 1.241028 -1.129398 0.310201 4 7 0 -0.731215 0.000077 -0.000067 5 1 0 -1.096682 -0.676713 -0.667650 6 1 0 -1.095904 -0.240272 0.920012 7 1 0 1.241845 0.833054 0.822450 8 1 0 -1.097448 0.916496 -0.251743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209427 0.000000 3 H 1.210244 2.027791 0.000000 4 N 1.667933 2.294214 2.293844 0.000000 5 H 2.244652 2.575141 2.574103 1.018468 0.000000 6 H 2.244085 3.156857 2.573648 1.018485 1.646558 7 H 1.209728 2.027346 2.028206 2.294199 3.157294 8 H 2.245197 2.575715 3.157520 1.018475 1.646601 6 7 8 6 H 0.000000 7 H 2.574222 0.000000 8 H 1.646549 2.575489 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 5 0 0.936718 -0.000120 0.000083 2 1 0 1.242078 -0.295693 1.132384 3 1 0 1.241028 1.129398 -0.310201 4 7 0 -0.731215 -0.000077 0.000067 5 1 0 -1.096682 0.676713 0.667650 6 1 0 -1.095904 0.240272 -0.920012 7 1 0 1.241845 -0.833054 -0.822450 8 1 0 -1.097448 -0.916496 0.251743 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4938981 17.5032215 17.5019423 Standard basis: 6-31G(d,p) (6D, 7F) There are 60 symmetry adapted cartesian basis functions of A symmetry. There are 60 symmetry adapted basis functions of A symmetry. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4399147012 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 60 RedAO= T EigKep= 8.40D-03 NBF= 60 NBsUse= 60 1.00D-06 EigRej= -1.00D+00 NBFU= 60 ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=2589627. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246888647 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 -- -14.41340 -6.67456 -0.94744 -0.54789 -0.54788 Alpha occ. eigenvalues -- -0.50380 -0.34684 -0.26702 -0.26698 Alpha virt. eigenvalues -- 0.02815 0.10584 0.10585 0.18572 0.22063 Alpha virt. eigenvalues -- 0.22075 0.24965 0.45494 0.45502 0.47857 Alpha virt. eigenvalues -- 0.65290 0.65295 0.66862 0.78883 0.80140 Alpha virt. eigenvalues -- 0.80141 0.88741 0.95658 0.95669 0.99963 Alpha virt. eigenvalues -- 1.18490 1.18504 1.44157 1.54899 1.54910 Alpha virt. eigenvalues -- 1.66086 1.76069 1.76132 2.00523 2.08660 Alpha virt. eigenvalues -- 2.18105 2.18121 2.27038 2.27044 2.29446 Alpha virt. eigenvalues -- 2.44319 2.44336 2.44823 2.69173 2.69218 Alpha virt. eigenvalues -- 2.72463 2.90666 2.90678 3.04071 3.16374 Alpha virt. eigenvalues -- 3.21877 3.21947 3.40192 3.40199 3.63697 Alpha virt. eigenvalues -- 4.11351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 B 3.582080 0.417474 0.417261 0.182898 -0.017538 -0.017558 2 H 0.417474 0.766406 -0.020039 -0.027533 -0.001440 0.003398 3 H 0.417261 -0.020039 0.766994 -0.027588 -0.001440 -0.001441 4 N 0.182898 -0.027533 -0.027588 6.475705 0.338536 0.338554 5 H -0.017538 -0.001440 -0.001440 0.338536 0.418926 -0.021356 6 H -0.017558 0.003398 -0.001441 0.338554 -0.021356 0.418907 7 H 0.417396 -0.020052 -0.020024 -0.027542 0.003400 -0.001442 8 H -0.017527 -0.001439 0.003408 0.338484 -0.021363 -0.021362 7 8 1 B 0.417396 -0.017527 2 H -0.020052 -0.001439 3 H -0.020024 0.003408 4 N -0.027542 0.338484 5 H 0.003400 -0.021363 6 H -0.001442 -0.021362 7 H 0.766591 -0.001437 8 H -0.001437 0.419015 Mulliken charges: 1 1 B 0.035513 2 H -0.116775 3 H -0.117130 4 N -0.591514 5 H 0.302274 6 H 0.302299 7 H -0.116889 8 H 0.302222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.315281 4 N 0.315281 Electronic spatial extent (au): = 117.9326 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5648 Y= -0.0007 Z= 0.0000 Tot= 5.5648 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1074 YY= -15.5749 ZZ= -15.5729 XY= -0.0010 XZ= 0.0004 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3557 YY= 0.1768 ZZ= 0.1788 XY= -0.0010 XZ= 0.0004 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.3890 YYY= -1.1068 ZZZ= -1.1452 XYY= -8.1086 XXY= -0.0045 XXZ= 0.0037 XZZ= -8.1047 YZZ= 1.1021 YYZ= 1.1471 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.6979 YYYY= -34.2979 ZZZZ= -34.2731 XXXY= 0.0010 XXXZ= -0.0025 YYYX= 0.5382 YYYZ= 0.0018 ZZZX= 0.5684 ZZZY= -0.0002 XXYY= -23.5181 XXZZ= -23.5172 YYZZ= -11.4286 XXYZ= 0.0007 YYXZ= -0.5639 ZZXY= -0.5451 N-N= 4.043991470115D+01 E-N=-2.729674026617D+02 KE= 8.236778607497D+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 5 -0.000020203 -0.000220399 0.000132100 2 1 0.000007871 0.000028310 -0.000133043 3 1 -0.000030452 0.000184606 -0.000037168 4 7 0.000019031 -0.000004894 0.000048798 5 1 0.000015170 -0.000000954 -0.000008363 6 1 -0.000005472 0.000001952 -0.000015564 7 1 -0.000017656 -0.000002484 0.000023668 8 1 0.000031710 0.000013863 -0.000010428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000220399 RMS 0.000072720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000189482 RMS 0.000049512 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 0.05422 0.05431 0.06599 0.06605 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19637 0.23932 0.23969 0.23990 Eigenvalues --- 0.44581 0.44582 0.44583 RFO step: Lambda=-3.20617553D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030761 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28549 0.00013 0.00000 0.00056 0.00056 2.28604 R2 2.28703 -0.00019 0.00000 -0.00079 -0.00079 2.28624 R3 3.15194 -0.00006 0.00000 -0.00031 -0.00031 3.15163 R4 2.28605 0.00001 0.00000 0.00004 0.00004 2.28610 R5 1.92463 0.00000 0.00000 0.00000 0.00000 1.92463 R6 1.92466 -0.00001 0.00000 -0.00003 -0.00003 1.92463 R7 1.92464 0.00000 0.00000 0.00001 0.00001 1.92465 A1 1.98738 0.00001 0.00000 0.00010 0.00010 1.98748 A2 1.82606 -0.00004 0.00000 -0.00026 -0.00026 1.82580 A3 1.98736 0.00003 0.00000 0.00020 0.00020 1.98756 A4 1.82494 0.00004 0.00000 0.00026 0.00026 1.82520 A5 1.98762 -0.00001 0.00000 -0.00009 -0.00009 1.98753 A6 1.82579 -0.00004 0.00000 -0.00026 -0.00026 1.82553 A7 1.93783 -0.00002 0.00000 -0.00013 -0.00013 1.93770 A8 1.93701 0.00003 0.00000 0.00024 0.00024 1.93725 A9 1.93860 -0.00005 0.00000 -0.00034 -0.00034 1.93825 A10 1.88267 0.00000 0.00000 0.00009 0.00009 1.88276 A11 1.88275 0.00002 0.00000 0.00003 0.00003 1.88278 A12 1.88264 0.00001 0.00000 0.00012 0.00012 1.88276 D1 1.04757 -0.00001 0.00000 -0.00019 -0.00019 1.04738 D2 3.14142 0.00000 0.00000 0.00000 0.00000 3.14142 D3 -1.04744 0.00001 0.00000 0.00008 0.00008 -1.04736 D4 -1.04665 -0.00001 0.00000 -0.00031 -0.00031 -1.04696 D5 1.04720 0.00000 0.00000 -0.00012 -0.00012 1.04708 D6 3.14152 0.00000 0.00000 -0.00003 -0.00003 3.14149 D7 -3.14103 -0.00001 0.00000 -0.00020 -0.00020 -3.14123 D8 -1.04718 0.00000 0.00000 -0.00001 -0.00001 -1.04719 D9 1.04714 0.00001 0.00000 0.00007 0.00007 1.04722 Item Value Threshold Converged? Maximum Force 0.000189 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.000884 0.001800 YES RMS Displacement 0.000308 0.001200 YES Predicted change in Energy=-1.603063D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2094 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.2102 -DE/DX = -0.0002 ! ! R3 R(1,4) 1.6679 -DE/DX = -0.0001 ! ! R4 R(1,7) 1.2097 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0185 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0185 -DE/DX = 0.0 ! ! R7 R(4,8) 1.0185 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8683 -DE/DX = 0.0 ! ! A2 A(2,1,4) 104.6254 -DE/DX = 0.0 ! ! A3 A(2,1,7) 113.8672 -DE/DX = 0.0 ! ! A4 A(3,1,4) 104.5615 -DE/DX = 0.0 ! ! A5 A(3,1,7) 113.8823 -DE/DX = 0.0 ! ! A6 A(4,1,7) 104.61 -DE/DX = 0.0 ! ! A7 A(1,4,5) 111.0296 -DE/DX = 0.0 ! ! A8 A(1,4,6) 110.9826 -DE/DX = 0.0 ! ! A9 A(1,4,8) 111.0734 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.8688 -DE/DX = 0.0 ! ! A11 A(5,4,8) 107.8737 -DE/DX = 0.0 ! ! A12 A(6,4,8) 107.8675 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 60.0214 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 179.99 -DE/DX = 0.0 ! ! D3 D(2,1,4,8) -60.0139 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -59.9687 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 59.9999 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) 179.996 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -179.9678 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) -59.9991 -DE/DX = 0.0 ! ! D9 D(7,1,4,8) 59.997 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.936718 0.000120 -0.000083 2 1 0 1.242078 0.295693 -1.132384 3 1 0 1.241028 -1.129398 0.310201 4 7 0 -0.731215 0.000077 -0.000067 5 1 0 -1.096682 -0.676713 -0.667650 6 1 0 -1.095904 -0.240272 0.920012 7 1 0 1.241845 0.833054 0.822450 8 1 0 -1.097448 0.916496 -0.251743 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 H 1.209427 0.000000 3 H 1.210244 2.027791 0.000000 4 N 1.667933 2.294214 2.293844 0.000000 5 H 2.244652 2.575141 2.574103 1.018468 0.000000 6 H 2.244085 3.156857 2.573648 1.018485 1.646558 7 H 1.209728 2.027346 2.028206 2.294199 3.157294 8 H 2.245197 2.575715 3.157520 1.018475 1.646601 6 7 8 6 H 0.000000 7 H 2.574222 0.000000 8 H 1.646549 2.575489 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 5 0 0.936718 -0.000120 0.000083 2 1 0 1.242078 -0.295693 1.132384 3 1 0 1.241028 1.129398 -0.310201 4 7 0 -0.731215 -0.000077 0.000067 5 1 0 -1.096682 0.676713 0.667650 6 1 0 -1.095904 0.240272 -0.920012 7 1 0 1.241845 -0.833054 -0.822450 8 1 0 -1.097448 -0.916496 0.251743 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4938981 17.5032215 17.5019423 1|1| IMPERIAL COLLEGE-CHWS-112|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|EMW15|15- May-2018|0||# opt b3lyp/6-31g(d,p) geom=connectivity integral=grid=ult rafine||NH3BH3 Optimisation||0,1|B,0.936718,0.00012,-0.000083|H,1.2420 78,0.295693,-1.132384|H,1.241028,-1.129398,0.310201|N,-0.731215,0.0000 77,-0.000067|H,-1.096682,-0.676713,-0.66765|H,-1.095904,-0.240272,0.92 0012|H,1.241845,0.833054,0.82245|H,-1.097448,0.916496,-0.251743||Versi on=EM64W-G09RevD.01|State=1-A|HF=-83.2246889|RMSD=3.400e-009|RMSF=7.27 2e-005|Dipole=-2.1893577,0.0002918,-0.0000168|Quadrupole=-0.2644304,0. 1314801,0.1329503,0.0007214,-0.0002638,0.0002847|PG=C01 [X(B1H6N1)]||@ IF AT FIRST YOU DON'T SUCCEED, TRY, TRY AGAIN. THEN GIVE UP; THERE'S NO USE BEING A DAMN FOOL ABOUT IT. -- W. C. FIELDS Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Tue May 15 17:12:53 2018.