Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66177/Gau-32158.inp -scrdir=/home/scan-user-1/run/66177/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 32159. 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: EM64L-G09RevC.01 23-Sep-2011 19-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2955086.cx1b/rwf ----------------------------------------- # opt b3lyp/6-31+g(d,p) geom=connectivity ----------------------------------------- 1/14=-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=111,11=2,16=1,25=1,30=1,71=1,74=-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=111,11=2,16=1,25=1,30=1,71=1,74=-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 ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -2.91176 1.881 0. H -2.91198 0.31372 -0.90492 H -2.91204 0.31368 0.90486 B -2.51664 0.83607 0. H -0.50998 1.34064 0.87355 H -0.50998 -0.17274 0.0002 H -0.50998 1.3403 -0.87375 N -0.86664 0.83607 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.1171 estimate D2E/DX2 ! ! R2 R(2,4) 1.1171 estimate D2E/DX2 ! ! R3 R(3,4) 1.1171 estimate D2E/DX2 ! ! R4 R(4,8) 1.65 estimate D2E/DX2 ! ! R5 R(5,8) 1.07 estimate D2E/DX2 ! ! R6 R(6,8) 1.07 estimate D2E/DX2 ! ! R7 R(7,8) 1.07 estimate D2E/DX2 ! ! A1 A(1,4,2) 108.191 estimate D2E/DX2 ! ! A2 A(1,4,3) 108.1922 estimate D2E/DX2 ! ! A3 A(1,4,8) 110.7128 estimate D2E/DX2 ! ! A4 A(2,4,3) 108.193 estimate D2E/DX2 ! ! A5 A(2,4,8) 110.7248 estimate D2E/DX2 ! ! A6 A(3,4,8) 110.7282 estimate D2E/DX2 ! ! A7 A(4,8,5) 109.4712 estimate D2E/DX2 ! ! A8 A(4,8,6) 109.4712 estimate D2E/DX2 ! ! A9 A(4,8,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,8,6) 109.4713 estimate D2E/DX2 ! ! A11 A(5,8,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,8,7) 109.4712 estimate D2E/DX2 ! ! D1 D(1,4,8,5) 59.9889 estimate D2E/DX2 ! ! D2 D(1,4,8,6) 179.9889 estimate D2E/DX2 ! ! D3 D(1,4,8,7) -60.0111 estimate D2E/DX2 ! ! D4 D(2,4,8,5) 179.9834 estimate D2E/DX2 ! ! D5 D(2,4,8,6) -60.0166 estimate D2E/DX2 ! ! D6 D(2,4,8,7) 59.9834 estimate D2E/DX2 ! ! D7 D(3,4,8,5) -60.0094 estimate D2E/DX2 ! ! D8 D(3,4,8,6) 59.9906 estimate D2E/DX2 ! ! D9 D(3,4,8,7) 179.9906 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 -2.911757 1.880997 0.000000 2 1 0 -2.911979 0.313724 -0.904922 3 1 0 -2.912038 0.313679 0.904863 4 5 0 -2.516643 0.836066 0.000000 5 1 0 -0.509977 1.340638 0.873554 6 1 0 -0.509977 -0.172740 0.000195 7 1 0 -0.509977 1.340299 -0.873749 8 7 0 -0.866643 0.836066 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 B 1.117137 1.117146 1.117140 0.000000 5 H 2.612208 3.160244 2.612570 2.245974 0.000000 6 H 3.160124 2.612566 2.612456 2.245974 1.747303 7 H 2.612344 2.612364 3.160271 2.245974 1.747303 8 N 2.296600 2.296764 2.296803 1.650000 1.070000 6 7 8 6 H 0.000000 7 H 1.747303 0.000000 8 N 1.070000 1.070000 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 1.305345 -0.188442 1.027787 2 1 0 1.305568 -0.795874 -0.676987 3 1 0 1.305624 0.984244 -0.350643 4 5 0 0.910231 0.000007 -0.000010 5 1 0 -1.096437 0.768236 0.653830 6 1 0 -1.096436 0.182130 -0.992240 7 1 0 -1.096435 -0.950356 0.338378 8 7 0 -0.739769 0.000004 -0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 79.2396202 17.5730935 17.5730603 Standard basis: 6-31+G(d,p) (6D, 7F) There are 68 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. 68 basis functions, 106 primitive gaussians, 68 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.5921917947 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.15D-02 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) (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=3743368. SCF Done: E(RB3LYP) = -83.2075992606 A.U. after 9 cycles Convg = 0.4153D-08 -V/T = 2.0098 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.43185 -6.64772 -0.93234 -0.53999 -0.53999 Alpha occ. eigenvalues -- -0.50989 -0.37225 -0.27070 -0.27069 Alpha virt. eigenvalues -- -0.04017 0.03489 0.03489 0.05000 0.08270 Alpha virt. eigenvalues -- 0.09519 0.09519 0.11763 0.14280 0.14280 Alpha virt. eigenvalues -- 0.20334 0.23728 0.23729 0.31360 0.39704 Alpha virt. eigenvalues -- 0.52220 0.52220 0.55833 0.76440 0.76440 Alpha virt. eigenvalues -- 0.80515 0.87573 0.87574 0.92212 0.99913 Alpha virt. eigenvalues -- 0.99915 1.06389 1.15613 1.18758 1.18760 Alpha virt. eigenvalues -- 1.45927 1.53622 1.53628 1.69754 1.95817 Alpha virt. eigenvalues -- 1.95818 1.96481 2.11511 2.11999 2.11999 Alpha virt. eigenvalues -- 2.26284 2.26286 2.34529 2.44163 2.44173 Alpha virt. eigenvalues -- 2.60587 2.67894 2.79318 2.79322 2.87118 Alpha virt. eigenvalues -- 2.87123 3.11693 3.26796 3.26798 3.32332 Alpha virt. eigenvalues -- 3.45811 3.45813 3.65860 4.09759 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.700384 -0.023818 -0.023816 0.440083 -0.003743 0.003768 2 H -0.023818 0.700350 -0.023816 0.440073 0.003766 -0.003739 3 H -0.023816 -0.023816 0.700341 0.440079 -0.003738 -0.003741 4 B 0.440083 0.440073 0.440079 3.699949 -0.019724 -0.019722 5 H -0.003743 0.003766 -0.003738 -0.019724 0.397417 -0.022026 6 H 0.003768 -0.003739 -0.003741 -0.019722 -0.022026 0.397435 7 H -0.003740 -0.003742 0.003766 -0.019723 -0.022024 -0.022025 8 N -0.029052 -0.029024 -0.029029 0.102566 0.313704 0.313688 7 8 1 H -0.003740 -0.029052 2 H -0.003742 -0.029024 3 H 0.003766 -0.029029 4 B -0.019723 0.102566 5 H -0.022024 0.313704 6 H -0.022025 0.313688 7 H 0.397417 0.313703 8 N 0.313703 6.868802 Mulliken atomic charges: 1 1 H -0.060066 2 H -0.060049 3 H -0.060046 4 B -0.063579 5 H 0.356368 6 H 0.356362 7 H 0.356368 8 N -0.825357 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B -0.243740 8 N 0.243740 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 118.0161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5398 Y= 0.0001 Z= -0.0001 Tot= 5.5398 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7247 YY= -15.7173 ZZ= -15.7175 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.6715 YY= 0.3358 ZZ= 0.3357 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -16.9294 YYY= -1.0124 ZZZ= -1.6727 XYY= -8.4232 XXY= 0.0000 XXZ= 0.0002 XZZ= -8.4232 YZZ= 1.0126 YYZ= 1.6723 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -114.6491 YYYY= -37.0321 ZZZZ= -37.0324 XXXY= -0.0001 XXXZ= 0.0004 YYYX= 0.5958 YYYZ= 0.0000 ZZZX= 0.9831 ZZZY= -0.0001 XXYY= -24.8175 XXZZ= -24.8177 YYZZ= -12.3441 XXYZ= 0.0000 YYXZ= -0.9830 ZZXY= -0.5958 N-N= 4.059219179473D+01 E-N=-2.732665803070D+02 KE= 8.239651342923D+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 -0.007022194 0.053180206 -0.000004181 2 1 -0.007023351 -0.026586808 -0.046052702 3 1 -0.007028485 -0.026584998 0.046060766 4 5 0.024263700 0.000008368 -0.000002344 5 1 -0.008319409 -0.018703862 -0.032374028 6 1 -0.008317195 0.037383587 -0.000007086 7 1 -0.008317270 -0.018693319 0.032381584 8 7 0.021764204 -0.000003173 -0.000002009 ------------------------------------------------------------------- Cartesian Forces: Max 0.053180206 RMS 0.024234672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052228090 RMS 0.022054159 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05483 0.05484 0.05715 0.05715 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20635 0.31855 0.31856 0.31856 Eigenvalues --- 0.37230 0.37230 0.37230 RFO step: Lambda=-3.89500242D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.876 Iteration 1 RMS(Cart)= 0.06246541 RMS(Int)= 0.00249020 Iteration 2 RMS(Cart)= 0.00319037 RMS(Int)= 0.00075356 Iteration 3 RMS(Cart)= 0.00000844 RMS(Int)= 0.00075352 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 0.05223 0.00000 0.12793 0.12793 2.23901 R2 2.11110 0.05222 0.00000 0.12792 0.12792 2.23902 R3 2.11109 0.05223 0.00000 0.12794 0.12794 2.23903 R4 3.11805 -0.00319 0.00000 -0.01139 -0.01139 3.10666 R5 2.02201 -0.03802 0.00000 -0.08097 -0.08097 1.94104 R6 2.02201 -0.03802 0.00000 -0.08096 -0.08096 1.94105 R7 2.02201 -0.03802 0.00000 -0.08097 -0.08097 1.94104 A1 1.88829 0.01291 0.00000 0.05684 0.05516 1.94345 A2 1.88831 0.01291 0.00000 0.05684 0.05517 1.94348 A3 1.93230 -0.01234 0.00000 -0.05432 -0.05587 1.87643 A4 1.88832 0.01292 0.00000 0.05686 0.05518 1.94350 A5 1.93251 -0.01236 0.00000 -0.05443 -0.05598 1.87653 A6 1.93257 -0.01236 0.00000 -0.05443 -0.05598 1.87659 A7 1.91063 0.00467 0.00000 0.02055 0.02033 1.93096 A8 1.91063 0.00467 0.00000 0.02057 0.02035 1.93098 A9 1.91063 0.00467 0.00000 0.02057 0.02035 1.93098 A10 1.91063 -0.00467 0.00000 -0.02057 -0.02078 1.88986 A11 1.91063 -0.00467 0.00000 -0.02055 -0.02076 1.88988 A12 1.91063 -0.00467 0.00000 -0.02057 -0.02078 1.88985 D1 1.04700 0.00000 0.00000 0.00003 0.00003 1.04704 D2 3.14140 0.00000 0.00000 0.00002 0.00002 3.14142 D3 -1.04739 0.00000 0.00000 0.00002 0.00002 -1.04737 D4 3.14130 0.00000 0.00000 0.00006 0.00006 3.14136 D5 -1.04749 0.00000 0.00000 0.00005 0.00005 -1.04744 D6 1.04691 0.00000 0.00000 0.00005 0.00004 1.04695 D7 -1.04736 0.00000 0.00000 0.00001 0.00001 -1.04735 D8 1.04703 0.00000 0.00000 0.00000 0.00000 1.04704 D9 3.14143 0.00000 0.00000 0.00000 0.00000 3.14143 Item Value Threshold Converged? Maximum Force 0.052228 0.000450 NO RMS Force 0.022054 0.000300 NO Maximum Displacement 0.160674 0.001800 NO RMS Displacement 0.063424 0.001200 NO Predicted change in Energy=-2.092352D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.886631 1.966022 -0.000011 2 1 0 -2.886779 0.271210 -0.978550 3 1 0 -2.886842 0.271180 0.978510 4 5 0 -2.530134 0.836091 -0.000001 5 1 0 -0.524154 1.316826 0.832381 6 1 0 -0.524156 -0.125189 0.000170 7 1 0 -0.524137 1.316524 -0.832554 8 7 0 -0.886160 0.836063 -0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.957019 0.000000 3 H 1.957037 1.957060 0.000000 4 B 1.184834 1.184840 1.184841 0.000000 5 H 2.587591 3.155120 2.587861 2.224392 0.000000 6 H 3.155067 2.587859 2.587768 2.224412 1.664927 7 H 2.587730 2.587677 3.155166 2.224406 1.664935 8 N 2.297540 2.297627 2.297675 1.643974 1.027154 6 7 8 6 H 0.000000 7 H 1.664923 0.000000 8 N 1.027158 1.027153 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 1.270734 -0.161691 1.118289 2 1 0 1.270851 -0.887646 -0.699103 3 1 0 1.270918 1.049279 -0.419094 4 5 0 0.914218 0.000003 -0.000006 5 1 0 -1.091752 0.755029 0.594924 6 1 0 -1.091777 0.137723 -0.951335 7 1 0 -1.091772 -0.892730 0.356387 8 7 0 -0.729756 0.000003 -0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 75.9551846 17.7528269 17.7527573 Standard basis: 6-31+G(d,p) (6D, 7F) There are 68 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. 68 basis functions, 106 primitive gaussians, 68 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.6843133797 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 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) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.15D-02 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. 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=3743368. SCF Done: E(RB3LYP) = -83.2287442988 A.U. after 9 cycles Convg = 0.1187D-08 -V/T = 2.0102 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 0.000690249 0.013596860 -0.000003806 2 1 0.000686587 -0.006798420 -0.011773593 3 1 0.000680311 -0.006793065 0.011774861 4 5 -0.004285884 0.000007329 0.000003096 5 1 -0.001357807 -0.003583095 -0.006193608 6 1 -0.001368729 0.007153435 -0.000000404 7 1 -0.001361300 -0.003577035 0.006202454 8 7 0.006316573 -0.000006008 -0.000008999 ------------------------------------------------------------------- Cartesian Forces: Max 0.013596860 RMS 0.005676667 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012759852 RMS 0.005473679 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.11D-02 DEPred=-2.09D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9974D-01 Trust test= 1.01D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05499 0.05499 0.06076 0.06077 Eigenvalues --- 0.15266 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16042 0.20659 0.31395 0.31855 0.31856 Eigenvalues --- 0.37230 0.37230 0.38150 RFO step: Lambda=-5.92069326D-04 EMin= 2.29999998D-03 Quartic linear search produced a step of 0.36056. Iteration 1 RMS(Cart)= 0.02993061 RMS(Int)= 0.00135491 Iteration 2 RMS(Cart)= 0.00129790 RMS(Int)= 0.00085604 Iteration 3 RMS(Cart)= 0.00000362 RMS(Int)= 0.00085604 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00085604 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.23901 0.01276 0.04613 -0.00049 0.04564 2.28465 R2 2.23902 0.01276 0.04612 -0.00047 0.04565 2.28467 R3 2.23903 0.01276 0.04613 -0.00048 0.04565 2.28468 R4 3.10666 0.00223 -0.00411 0.01971 0.01561 3.12227 R5 1.94104 -0.00717 -0.02919 0.00822 -0.02098 1.92006 R6 1.94105 -0.00718 -0.02919 0.00820 -0.02100 1.92005 R7 1.94104 -0.00718 -0.02919 0.00820 -0.02099 1.92004 A1 1.94345 0.00530 0.01989 0.02051 0.03838 1.98183 A2 1.94348 0.00530 0.01989 0.02051 0.03838 1.98186 A3 1.87643 -0.00573 -0.02014 -0.02218 -0.04397 1.83246 A4 1.94350 0.00530 0.01990 0.02047 0.03835 1.98185 A5 1.87653 -0.00573 -0.02018 -0.02221 -0.04405 1.83248 A6 1.87659 -0.00573 -0.02018 -0.02212 -0.04396 1.83263 A7 1.93096 0.00116 0.00733 0.00066 0.00788 1.93884 A8 1.93098 0.00116 0.00734 0.00059 0.00782 1.93880 A9 1.93098 0.00116 0.00734 0.00063 0.00786 1.93884 A10 1.88986 -0.00121 -0.00749 -0.00066 -0.00826 1.88160 A11 1.88988 -0.00121 -0.00748 -0.00068 -0.00827 1.88161 A12 1.88985 -0.00121 -0.00749 -0.00061 -0.00821 1.88164 D1 1.04704 0.00000 0.00001 0.00071 0.00072 1.04776 D2 3.14142 0.00000 0.00001 0.00070 0.00070 -3.14106 D3 -1.04737 0.00000 0.00001 0.00072 0.00073 -1.04664 D4 3.14136 0.00000 0.00002 0.00071 0.00073 -3.14110 D5 -1.04744 0.00000 0.00002 0.00069 0.00071 -1.04673 D6 1.04695 0.00000 0.00002 0.00072 0.00073 1.04768 D7 -1.04735 0.00000 0.00000 0.00067 0.00068 -1.04667 D8 1.04704 0.00000 0.00000 0.00066 0.00066 1.04770 D9 3.14143 0.00000 0.00000 0.00069 0.00069 -3.14107 Item Value Threshold Converged? Maximum Force 0.012760 0.000450 NO RMS Force 0.005474 0.000300 NO Maximum Displacement 0.071663 0.001800 NO RMS Displacement 0.030408 0.001200 NO Predicted change in Energy=-1.709544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.864736 2.003944 -0.000346 2 1 0 -2.864821 0.251947 -1.011216 3 1 0 -2.864966 0.252496 1.011518 4 5 0 -2.552012 0.836105 0.000013 5 1 0 -0.534190 1.309863 0.821104 6 1 0 -0.534272 -0.111959 -0.000226 7 1 0 -0.534217 1.310262 -0.820896 8 7 0 -0.899779 0.836069 -0.000011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.022709 0.000000 3 H 2.022730 2.022734 0.000000 4 B 1.208985 1.208997 1.208999 0.000000 5 H 2.566704 3.147765 2.566475 2.229404 0.000000 6 H 3.147714 2.566318 2.566824 2.229372 1.641998 7 H 2.566284 2.566703 3.147855 2.229398 1.642000 8 N 2.285823 2.285853 2.285981 1.652234 1.016054 6 7 8 6 H 0.000000 7 H 1.642014 0.000000 8 N 1.016047 1.016044 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 1.239435 -0.692912 0.940065 2 1 0 1.239479 -0.467737 -1.070071 3 1 0 1.239656 1.160531 0.130011 4 5 0 0.926695 -0.000001 0.000005 5 1 0 -1.091107 0.380130 0.868463 6 1 0 -1.091059 0.562092 -0.763422 7 1 0 -1.091107 -0.942154 -0.105050 8 7 0 -0.725539 0.000008 -0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 73.8782174 17.7432127 17.7431616 Standard basis: 6-31+G(d,p) (6D, 7F) There are 68 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. 68 basis functions, 106 primitive gaussians, 68 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.6275131852 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 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) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 3.15D-02 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. 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=3743368. SCF Done: E(RB3LYP) = -83.2306264004 A.U. after 10 cycles Convg = 0.2607D-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 -0.000307540 0.001270605 0.000003943 2 1 -0.000305390 -0.000630805 -0.001094997 3 1 -0.000282544 -0.000628443 0.001094378 4 5 -0.002972333 -0.000009756 -0.000008462 5 1 0.000815567 0.001103507 0.001916638 6 1 0.000826238 -0.002220299 -0.000007001 7 1 0.000808374 0.001108086 -0.001927611 8 7 0.001417627 0.000007104 0.000023112 ------------------------------------------------------------------- Cartesian Forces: Max 0.002972333 RMS 0.001166952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003867806 RMS 0.001146589 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -1.88D-03 DEPred=-1.71D-03 R= 1.10D+00 SS= 1.41D+00 RLast= 1.36D-01 DXNew= 8.4853D-01 4.0730D-01 Trust test= 1.10D+00 RLast= 1.36D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05416 0.05416 0.06532 0.06533 Eigenvalues --- 0.14057 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16035 0.20364 0.29016 0.31855 0.31856 Eigenvalues --- 0.37230 0.37230 0.42156 RFO step: Lambda=-1.35259505D-04 EMin= 2.30000078D-03 Quartic linear search produced a step of 0.02793. Iteration 1 RMS(Cart)= 0.00585232 RMS(Int)= 0.00001865 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00001825 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001825 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28465 0.00131 0.00127 0.00513 0.00641 2.29106 R2 2.28467 0.00130 0.00128 0.00511 0.00639 2.29106 R3 2.28468 0.00129 0.00128 0.00508 0.00635 2.29103 R4 3.12227 0.00387 0.00044 0.01900 0.01943 3.14170 R5 1.92006 0.00236 -0.00059 0.00586 0.00527 1.92534 R6 1.92005 0.00237 -0.00059 0.00589 0.00531 1.92536 R7 1.92004 0.00236 -0.00059 0.00588 0.00529 1.92533 A1 1.98183 0.00004 0.00107 0.00064 0.00167 1.98350 A2 1.98186 0.00004 0.00107 0.00063 0.00166 1.98352 A3 1.83246 -0.00004 -0.00123 -0.00074 -0.00200 1.83046 A4 1.98185 0.00005 0.00107 0.00069 0.00172 1.98357 A5 1.83248 -0.00004 -0.00123 -0.00071 -0.00198 1.83051 A6 1.83263 -0.00008 -0.00123 -0.00095 -0.00222 1.83042 A7 1.93884 -0.00003 0.00022 -0.00003 0.00019 1.93903 A8 1.93880 -0.00002 0.00022 0.00001 0.00022 1.93902 A9 1.93884 -0.00004 0.00022 -0.00012 0.00010 1.93894 A10 1.88160 0.00003 -0.00023 0.00004 -0.00019 1.88141 A11 1.88161 0.00004 -0.00023 0.00010 -0.00014 1.88147 A12 1.88164 0.00003 -0.00023 0.00001 -0.00022 1.88142 D1 1.04776 0.00000 0.00002 0.00001 0.00003 1.04778 D2 -3.14106 0.00000 0.00002 0.00005 0.00007 -3.14099 D3 -1.04664 0.00000 0.00002 -0.00002 0.00000 -1.04664 D4 -3.14110 0.00000 0.00002 0.00006 0.00008 -3.14102 D5 -1.04673 0.00000 0.00002 0.00010 0.00012 -1.04661 D6 1.04768 0.00000 0.00002 0.00003 0.00005 1.04774 D7 -1.04667 0.00000 0.00002 0.00007 0.00009 -1.04658 D8 1.04770 0.00000 0.00002 0.00012 0.00013 1.04783 D9 -3.14107 0.00000 0.00002 0.00005 0.00007 -3.14100 Item Value Threshold Converged? Maximum Force 0.003868 0.000450 NO RMS Force 0.001147 0.000300 NO Maximum Displacement 0.011640 0.001800 NO RMS Displacement 0.005849 0.001200 NO Predicted change in Energy=-6.909645D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.869410 2.007863 -0.000391 2 1 0 -2.869503 0.249980 -1.014611 3 1 0 -2.869456 0.250602 1.014904 4 5 0 -2.558172 0.836117 -0.000031 5 1 0 -0.528910 1.311079 0.823366 6 1 0 -0.528941 -0.114515 -0.000250 7 1 0 -0.528946 1.311542 -0.823068 8 7 0 -0.895656 0.836057 0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029481 0.000000 3 H 2.029481 2.029514 0.000000 4 B 1.212377 1.212376 1.212360 0.000000 5 H 2.577212 3.159504 2.576714 2.240865 0.000000 6 H 3.159475 2.576823 2.577181 2.240866 1.646409 7 H 2.576710 2.577171 3.159387 2.240799 1.646435 8 N 2.295394 2.295439 2.295350 1.662516 1.018845 6 7 8 6 H 0.000000 7 H 1.646410 0.000000 8 N 1.018856 1.018842 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 1.244152 -0.002188 1.171718 2 1 0 1.244204 -1.013633 -0.587762 3 1 0 1.244078 1.015877 -0.583940 4 5 0 0.932860 0.000009 -0.000011 5 1 0 -1.096412 0.822576 0.476343 6 1 0 -1.096415 0.001209 -0.950549 7 1 0 -1.096312 -0.823858 0.474208 8 7 0 -0.729656 -0.000004 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4245427 17.5578896 17.5578002 Standard basis: 6-31+G(d,p) (6D, 7F) There are 68 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. 68 basis functions, 106 primitive gaussians, 68 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4594335912 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 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) (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=3743368. SCF Done: E(RB3LYP) = -83.2307070340 A.U. after 9 cycles Convg = 0.5213D-08 -V/T = 2.0107 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 0.000192042 -0.000249009 0.000001771 2 1 0.000193478 0.000120094 0.000215093 3 1 0.000184282 0.000114940 -0.000211953 4 5 -0.001941226 0.000020662 0.000002901 5 1 -0.000097244 -0.000012582 -0.000038976 6 1 -0.000111778 0.000048018 0.000001699 7 1 -0.000090833 -0.000015531 0.000036615 8 7 0.001671280 -0.000026591 -0.000007150 ------------------------------------------------------------------- Cartesian Forces: Max 0.001941226 RMS 0.000535708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001371424 RMS 0.000287465 Search for a local minimum. Step number 4 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.06D-05 DEPred=-6.91D-05 R= 1.17D+00 SS= 1.41D+00 RLast= 2.46D-02 DXNew= 8.4853D-01 7.3808D-02 Trust test= 1.17D+00 RLast= 2.46D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05414 0.05415 0.06553 0.06553 Eigenvalues --- 0.11579 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16045 0.17758 0.31855 0.31855 0.32498 Eigenvalues --- 0.37230 0.37230 0.44252 RFO step: Lambda=-1.03973858D-05 EMin= 2.30003554D-03 Quartic linear search produced a step of 0.17685. Iteration 1 RMS(Cart)= 0.00171296 RMS(Int)= 0.00000189 Iteration 2 RMS(Cart)= 0.00000155 RMS(Int)= 0.00000125 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29106 -0.00029 0.00113 -0.00119 -0.00005 2.29101 R2 2.29106 -0.00029 0.00113 -0.00117 -0.00004 2.29102 R3 2.29103 -0.00028 0.00112 -0.00114 -0.00001 2.29102 R4 3.14170 0.00137 0.00344 0.00578 0.00922 3.15092 R5 1.92534 -0.00007 0.00093 -0.00108 -0.00015 1.92519 R6 1.92536 -0.00009 0.00094 -0.00113 -0.00019 1.92517 R7 1.92533 -0.00007 0.00094 -0.00107 -0.00014 1.92520 A1 1.98350 0.00014 0.00030 0.00117 0.00146 1.98496 A2 1.98352 0.00014 0.00029 0.00117 0.00146 1.98498 A3 1.83046 -0.00016 -0.00035 -0.00134 -0.00170 1.82876 A4 1.98357 0.00013 0.00030 0.00104 0.00135 1.98492 A5 1.83051 -0.00018 -0.00035 -0.00149 -0.00184 1.82867 A6 1.83042 -0.00016 -0.00039 -0.00133 -0.00173 1.82869 A7 1.93903 -0.00007 0.00003 -0.00046 -0.00042 1.93861 A8 1.93902 -0.00008 0.00004 -0.00050 -0.00046 1.93857 A9 1.93894 -0.00006 0.00002 -0.00037 -0.00035 1.93859 A10 1.88141 0.00008 -0.00003 0.00051 0.00048 1.88189 A11 1.88147 0.00007 -0.00002 0.00037 0.00035 1.88182 A12 1.88142 0.00008 -0.00004 0.00052 0.00048 1.88189 D1 1.04778 0.00000 0.00000 -0.00062 -0.00061 1.04717 D2 -3.14099 0.00000 0.00001 -0.00061 -0.00060 -3.14159 D3 -1.04664 0.00000 0.00000 -0.00053 -0.00053 -1.04718 D4 -3.14102 0.00000 0.00001 -0.00059 -0.00058 3.14159 D5 -1.04661 0.00000 0.00002 -0.00059 -0.00056 -1.04718 D6 1.04774 0.00000 0.00001 -0.00051 -0.00050 1.04724 D7 -1.04658 -0.00001 0.00002 -0.00071 -0.00069 -1.04727 D8 1.04783 -0.00001 0.00002 -0.00070 -0.00068 1.04715 D9 -3.14100 0.00000 0.00001 -0.00062 -0.00061 3.14157 Item Value Threshold Converged? Maximum Force 0.001371 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.005774 0.001800 NO RMS Displacement 0.001712 0.001200 NO Predicted change in Energy=-7.340072D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.870439 2.008401 -0.000105 2 1 0 -2.870436 0.249933 -1.015170 3 1 0 -2.870475 0.250069 1.015213 4 5 0 -2.561227 0.836147 -0.000011 5 1 0 -0.527487 1.311429 0.823226 6 1 0 -0.527609 -0.114604 0.000080 7 1 0 -0.527487 1.311300 -0.823296 8 7 0 -0.893832 0.836051 0.000004 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030410 0.000000 3 H 2.030418 2.030383 0.000000 4 B 1.212349 1.212355 1.212353 0.000000 5 H 2.579354 3.161626 2.579328 2.244929 0.000000 6 H 3.161645 2.579235 2.579245 2.244890 1.646553 7 H 2.579344 2.579287 3.161632 2.244920 1.646521 8 N 2.298126 2.298059 2.298073 1.667395 1.018767 6 7 8 6 H 0.000000 7 H 1.646556 0.000000 8 N 1.018755 1.018770 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 1.245116 -1.168515 0.093469 2 1 0 1.245032 0.503330 -1.058703 3 1 0 1.245053 0.665240 0.965214 4 5 0 0.935844 -0.000009 0.000003 5 1 0 -1.097879 -0.408177 0.858535 6 1 0 -1.097822 0.947611 -0.075797 7 1 0 -1.097864 -0.539458 -0.782744 8 7 0 -0.731551 0.000002 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3803190 17.4857128 17.4856158 Standard basis: 6-31+G(d,p) (6D, 7F) There are 68 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. 68 basis functions, 106 primitive gaussians, 68 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4138507163 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 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) (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=3743368. SCF Done: E(RB3LYP) = -83.2307160558 A.U. after 10 cycles Convg = 0.1981D-08 -V/T = 2.0108 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 0.000166040 -0.000313385 0.000004987 2 1 0.000156202 0.000155311 0.000272844 3 1 0.000153354 0.000157040 -0.000266294 4 5 -0.000903172 0.000003792 -0.000014930 5 1 -0.000102611 -0.000010163 -0.000021831 6 1 -0.000103916 0.000015205 -0.000000756 7 1 -0.000095025 -0.000019298 0.000016004 8 7 0.000729127 0.000011497 0.000009976 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903172 RMS 0.000269836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000427576 RMS 0.000150553 Search for a local minimum. Step number 5 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 4 5 DE= -9.02D-06 DEPred=-7.34D-06 R= 1.23D+00 SS= 1.41D+00 RLast= 1.02D-02 DXNew= 8.4853D-01 3.0702D-02 Trust test= 1.23D+00 RLast= 1.02D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05419 0.05419 0.06569 0.06572 Eigenvalues --- 0.08388 0.15734 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.17851 0.30864 0.31855 0.31856 Eigenvalues --- 0.37230 0.37232 0.46222 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.60215652D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55165 -0.55165 Iteration 1 RMS(Cart)= 0.00087057 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29101 -0.00035 -0.00003 -0.00119 -0.00122 2.28979 R2 2.29102 -0.00034 -0.00002 -0.00118 -0.00120 2.28982 R3 2.29102 -0.00034 -0.00001 -0.00116 -0.00117 2.28984 R4 3.15092 0.00043 0.00509 0.00013 0.00521 3.15613 R5 1.92519 -0.00006 -0.00008 -0.00002 -0.00010 1.92509 R6 1.92517 -0.00005 -0.00010 0.00002 -0.00008 1.92508 R7 1.92520 -0.00005 -0.00008 -0.00001 -0.00008 1.92511 A1 1.98496 0.00009 0.00081 0.00034 0.00115 1.98611 A2 1.98498 0.00008 0.00080 0.00021 0.00102 1.98599 A3 1.82876 -0.00011 -0.00094 -0.00044 -0.00138 1.82738 A4 1.98492 0.00008 0.00074 0.00029 0.00103 1.98594 A5 1.82867 -0.00010 -0.00101 -0.00025 -0.00126 1.82741 A6 1.82869 -0.00010 -0.00095 -0.00036 -0.00131 1.82738 A7 1.93861 -0.00008 -0.00023 -0.00052 -0.00075 1.93786 A8 1.93857 -0.00008 -0.00025 -0.00056 -0.00081 1.93776 A9 1.93859 -0.00007 -0.00019 -0.00051 -0.00070 1.93789 A10 1.88189 0.00009 0.00026 0.00058 0.00085 1.88274 A11 1.88182 0.00008 0.00019 0.00061 0.00080 1.88262 A12 1.88189 0.00008 0.00026 0.00048 0.00074 1.88263 D1 1.04717 0.00000 -0.00034 -0.00061 -0.00095 1.04622 D2 -3.14159 0.00000 -0.00033 -0.00060 -0.00092 3.14067 D3 -1.04718 -0.00001 -0.00029 -0.00070 -0.00099 -1.04817 D4 3.14159 0.00000 -0.00032 -0.00054 -0.00086 3.14072 D5 -1.04718 0.00000 -0.00031 -0.00052 -0.00083 -1.04801 D6 1.04724 0.00000 -0.00028 -0.00063 -0.00090 1.04633 D7 -1.04727 0.00000 -0.00038 -0.00049 -0.00087 -1.04814 D8 1.04715 0.00000 -0.00037 -0.00047 -0.00085 1.04631 D9 3.14157 0.00000 -0.00034 -0.00058 -0.00092 3.14065 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.003296 0.001800 NO RMS Displacement 0.000871 0.001200 YES Predicted change in Energy=-2.264990D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.870428 2.008183 0.000351 2 1 0 -2.870510 0.250358 -1.015193 3 1 0 -2.870528 0.249810 1.014818 4 5 0 -2.562971 0.836137 -0.000035 5 1 0 -0.527228 1.312018 0.823171 6 1 0 -0.527359 -0.114822 0.000573 7 1 0 -0.527151 1.310964 -0.823750 8 7 0 -0.892817 0.836078 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030094 0.000000 3 H 2.030030 2.030012 0.000000 4 B 1.211702 1.211719 1.211734 0.000000 5 H 2.579198 3.161910 2.579935 2.246860 0.000000 6 H 3.161823 2.579824 2.579165 2.246785 1.646980 7 H 2.579961 2.579315 3.161929 2.246893 1.646921 8 N 2.298864 2.298906 2.298890 1.670154 1.018713 6 7 8 6 H 0.000000 7 H 1.646929 0.000000 8 N 1.018711 1.018725 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 1.245017 -1.063840 -0.491913 2 1 0 1.245078 0.957955 -0.675286 3 1 0 1.245074 0.105874 1.167241 4 5 0 0.937539 -0.000014 -0.000024 5 1 0 -1.098204 -0.777651 0.547161 6 1 0 -1.098091 0.862730 0.399883 7 1 0 -1.098263 -0.085010 -0.947026 8 7 0 -0.732615 0.000002 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3818339 17.4503054 17.4501090 Standard basis: 6-31+G(d,p) (6D, 7F) There are 68 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. 68 basis functions, 106 primitive gaussians, 68 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3944556384 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 68 RedAO= T NBF= 68 NBsUse= 68 1.00D-06 NBFU= 68 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) (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=3743368. SCF Done: E(RB3LYP) = -83.2307183979 A.U. after 9 cycles Convg = 0.3624D-08 -V/T = 2.0108 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 0.000032211 -0.000096462 -0.000009790 2 1 0.000035688 0.000051023 0.000083830 3 1 0.000047752 0.000052997 -0.000091915 4 5 -0.000103197 -0.000001328 0.000024312 5 1 -0.000040715 -0.000029522 -0.000039493 6 1 -0.000042522 0.000052907 0.000009925 7 1 -0.000063149 -0.000025680 0.000049273 8 7 0.000133932 -0.000003934 -0.000026144 ------------------------------------------------------------------- Cartesian Forces: Max 0.000133932 RMS 0.000057962 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000116534 RMS 0.000043797 Search for a local minimum. Step number 6 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 4 5 6 DE= -2.34D-06 DEPred=-2.26D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 7.15D-03 DXNew= 8.4853D-01 2.1436D-02 Trust test= 1.03D+00 RLast= 7.15D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05426 0.05428 0.06582 0.06585 Eigenvalues --- 0.08143 0.15272 0.16000 0.16000 0.16003 Eigenvalues --- 0.16032 0.18419 0.25884 0.31855 0.31864 Eigenvalues --- 0.37232 0.37236 0.44701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.05898288D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.36377 -0.53939 0.17562 Iteration 1 RMS(Cart)= 0.00023966 RMS(Int)= 0.00000023 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28979 -0.00010 -0.00044 -0.00002 -0.00045 2.28933 R2 2.28982 -0.00010 -0.00043 -0.00003 -0.00046 2.28936 R3 2.28984 -0.00012 -0.00042 -0.00010 -0.00052 2.28933 R4 3.15613 -0.00001 0.00028 0.00000 0.00028 3.15642 R5 1.92509 -0.00006 -0.00001 -0.00013 -0.00015 1.92494 R6 1.92508 -0.00006 0.00000 -0.00017 -0.00017 1.92492 R7 1.92511 -0.00008 -0.00001 -0.00020 -0.00021 1.92490 A1 1.98611 0.00001 0.00016 -0.00016 0.00000 1.98610 A2 1.98599 0.00002 0.00011 0.00009 0.00020 1.98619 A3 1.82738 -0.00001 -0.00020 0.00014 -0.00006 1.82732 A4 1.98594 0.00002 0.00014 -0.00001 0.00013 1.98607 A5 1.82741 -0.00002 -0.00014 -0.00004 -0.00018 1.82723 A6 1.82738 -0.00002 -0.00017 0.00000 -0.00017 1.82721 A7 1.93786 -0.00002 -0.00020 -0.00002 -0.00021 1.93765 A8 1.93776 -0.00002 -0.00021 0.00006 -0.00016 1.93760 A9 1.93789 -0.00004 -0.00019 -0.00012 -0.00032 1.93758 A10 1.88274 0.00002 0.00022 -0.00011 0.00012 1.88285 A11 1.88262 0.00003 0.00023 0.00004 0.00027 1.88289 A12 1.88263 0.00003 0.00019 0.00015 0.00034 1.88297 D1 1.04622 0.00001 -0.00024 0.00062 0.00038 1.04660 D2 3.14067 0.00000 -0.00023 0.00051 0.00028 3.14095 D3 -1.04817 0.00001 -0.00027 0.00066 0.00039 -1.04778 D4 3.14072 0.00000 -0.00021 0.00048 0.00027 3.14100 D5 -1.04801 0.00000 -0.00020 0.00037 0.00017 -1.04784 D6 1.04633 0.00000 -0.00024 0.00052 0.00028 1.04662 D7 -1.04814 0.00000 -0.00020 0.00046 0.00026 -1.04788 D8 1.04631 0.00000 -0.00019 0.00035 0.00016 1.04647 D9 3.14065 0.00000 -0.00023 0.00050 0.00027 3.14093 Item Value Threshold Converged? Maximum Force 0.000117 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000481 0.001800 YES RMS Displacement 0.000240 0.001200 YES Predicted change in Energy=-1.105960D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.2117 -DE/DX = -0.0001 ! ! R2 R(2,4) 1.2117 -DE/DX = -0.0001 ! ! R3 R(3,4) 1.2117 -DE/DX = -0.0001 ! ! R4 R(4,8) 1.6702 -DE/DX = 0.0 ! ! R5 R(5,8) 1.0187 -DE/DX = -0.0001 ! ! R6 R(6,8) 1.0187 -DE/DX = -0.0001 ! ! R7 R(7,8) 1.0187 -DE/DX = -0.0001 ! ! A1 A(1,4,2) 113.7955 -DE/DX = 0.0 ! ! A2 A(1,4,3) 113.7889 -DE/DX = 0.0 ! ! A3 A(1,4,8) 104.7009 -DE/DX = 0.0 ! ! A4 A(2,4,3) 113.7861 -DE/DX = 0.0 ! ! A5 A(2,4,8) 104.7029 -DE/DX = 0.0 ! ! A6 A(3,4,8) 104.7012 -DE/DX = 0.0 ! ! A7 A(4,8,5) 111.0312 -DE/DX = 0.0 ! ! A8 A(4,8,6) 111.0252 -DE/DX = 0.0 ! ! A9 A(4,8,7) 111.0331 -DE/DX = 0.0 ! ! A10 A(5,8,6) 107.8728 -DE/DX = 0.0 ! ! A11 A(5,8,7) 107.8661 -DE/DX = 0.0 ! ! A12 A(6,8,7) 107.867 -DE/DX = 0.0 ! ! D1 D(1,4,8,5) 59.944 -DE/DX = 0.0 ! ! D2 D(1,4,8,6) 179.9471 -DE/DX = 0.0 ! ! D3 D(1,4,8,7) -60.0558 -DE/DX = 0.0 ! ! D4 D(2,4,8,5) 179.9503 -DE/DX = 0.0 ! ! D5 D(2,4,8,6) -60.0466 -DE/DX = 0.0 ! ! D6 D(2,4,8,7) 59.9504 -DE/DX = 0.0 ! ! D7 D(3,4,8,5) -60.054 -DE/DX = 0.0 ! ! D8 D(3,4,8,6) 59.9491 -DE/DX = 0.0 ! ! D9 D(3,4,8,7) 179.9461 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -2.870428 2.008183 0.000351 2 1 0 -2.870510 0.250358 -1.015193 3 1 0 -2.870528 0.249810 1.014818 4 5 0 -2.562971 0.836137 -0.000035 5 1 0 -0.527228 1.312018 0.823171 6 1 0 -0.527359 -0.114822 0.000573 7 1 0 -0.527151 1.310964 -0.823750 8 7 0 -0.892817 0.836078 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030094 0.000000 3 H 2.030030 2.030012 0.000000 4 B 1.211702 1.211719 1.211734 0.000000 5 H 2.579198 3.161910 2.579935 2.246860 0.000000 6 H 3.161823 2.579824 2.579165 2.246785 1.646980 7 H 2.579961 2.579315 3.161929 2.246893 1.646921 8 N 2.298864 2.298906 2.298890 1.670154 1.018713 6 7 8 6 H 0.000000 7 H 1.646929 0.000000 8 N 1.018711 1.018725 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 1.245017 -1.063840 -0.491913 2 1 0 1.245078 0.957955 -0.675286 3 1 0 1.245074 0.105874 1.167241 4 5 0 0.937539 -0.000014 -0.000024 5 1 0 -1.098204 -0.777651 0.547161 6 1 0 -1.098091 0.862730 0.399883 7 1 0 -1.098263 -0.085010 -0.947026 8 7 0 -0.732615 0.000002 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3818339 17.4503054 17.4501090 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.41934 -6.68536 -0.95307 -0.55325 -0.55324 Alpha occ. eigenvalues -- -0.51216 -0.35672 -0.27736 -0.27735 Alpha virt. eigenvalues -- -0.03415 0.03775 0.03775 0.04832 0.07954 Alpha virt. eigenvalues -- 0.09768 0.09768 0.12860 0.15825 0.15827 Alpha virt. eigenvalues -- 0.19214 0.21403 0.21405 0.30033 0.37247 Alpha virt. eigenvalues -- 0.52488 0.52489 0.55818 0.76449 0.76449 Alpha virt. eigenvalues -- 0.80879 0.87690 0.87693 0.93928 0.97451 Alpha virt. eigenvalues -- 0.97454 1.03915 1.09967 1.18086 1.18088 Alpha virt. eigenvalues -- 1.47268 1.54515 1.54516 1.68614 1.77141 Alpha virt. eigenvalues -- 1.77145 2.00104 2.07599 2.22068 2.22069 Alpha virt. eigenvalues -- 2.28388 2.28394 2.33381 2.43505 2.43509 Alpha virt. eigenvalues -- 2.45133 2.68115 2.68120 2.72267 2.90360 Alpha virt. eigenvalues -- 2.90364 3.06861 3.20803 3.20804 3.24181 Alpha virt. eigenvalues -- 3.39912 3.39915 3.69517 4.13746 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.724500 -0.020735 -0.020745 0.432929 -0.004195 0.004156 2 H -0.020735 0.724493 -0.020748 0.432937 0.004156 -0.004182 3 H -0.020745 -0.020748 0.724517 0.432929 -0.004183 -0.004196 4 B 0.432929 0.432937 0.432929 3.700911 -0.015617 -0.015623 5 H -0.004195 0.004156 -0.004183 -0.015617 0.394080 -0.024524 6 H 0.004156 -0.004182 -0.004196 -0.015623 -0.024524 0.394076 7 H -0.004184 -0.004195 0.004156 -0.015616 -0.024531 -0.024531 8 N -0.034438 -0.034442 -0.034441 0.058467 0.318654 0.318663 7 8 1 H -0.004184 -0.034438 2 H -0.004195 -0.034442 3 H 0.004156 -0.034441 4 B -0.015616 0.058467 5 H -0.024531 0.318654 6 H -0.024531 0.318663 7 H 0.394103 0.318647 8 N 0.318647 6.914180 Mulliken atomic charges: 1 1 H -0.077288 2 H -0.077282 3 H -0.077290 4 B -0.011318 5 H 0.356160 6 H 0.356160 7 H 0.356149 8 N -0.825291 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B -0.243179 8 N 0.243179 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.7727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.4713 Y= 0.0001 Z= 0.0000 Tot= 5.4713 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7426 YY= -16.3308 ZZ= -16.3313 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.2744 YY= 0.1374 ZZ= 0.1369 XY= 0.0001 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -18.7547 YYY= 0.4718 ZZZ= -1.7064 XYY= -8.7632 XXY= -0.0003 XXZ= -0.0005 XZZ= -8.7633 YZZ= -0.4713 YYZ= 1.7066 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -115.2872 YYYY= -40.9575 ZZZZ= -40.9578 XXXY= 0.0007 XXXZ= 0.0007 YYYX= -0.2031 YYYZ= 0.0000 ZZZX= 0.7438 ZZZY= 0.0000 XXYY= -26.0561 XXZZ= -26.0561 YYZZ= -13.6526 XXYZ= -0.0002 YYXZ= -0.7437 ZZXY= 0.2032 N-N= 4.039445563843D+01 E-N=-2.727307635183D+02 KE= 8.234252901682D+01 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\6-31+G(d,p)\B1H6N1\SCAN-USER-1\19-Nov -2012\0\\# opt b3lyp/6-31+g(d,p) geom=connectivity\\NH3BH3 OPTIMISATIO N\\0,1\H,-2.8704278279,2.0081834771,0.00035093\H,-2.8705101362,0.25035 78228,-1.0151931324\H,-2.8705277611,0.2498101262,1.0148183474\B,-2.562 9712105,0.836137172,-0.0000351835\H,-0.5272284922,1.3120182902,0.82317 09735\H,-0.5273590639,-0.1148223838,0.0005728882\H,-0.5271514295,1.310 964134,-0.8237495883\N,-0.8928170488,0.8360778615,0.000005725\\Version =EM64L-G09RevC.01\State=1-A\HF=-83.2307184\RMSD=3.624e-09\RMSF=5.796e- 05\Dipole=2.1525869,-0.0000729,-0.0000087\Quadrupole=-0.2039814,0.1021 042,0.1018772,0.0001316,-0.0000302,0.0001468\PG=C01 [X(B1H6N1)]\\@ PENOTUS DIED A HUNDRED YEARS OLD WANTING BUT TWO... AND HE USED TO SAY BEFORE HE DIED, HAVING SPENT HIS WHOLE LIFE IN VAINLY SEARCHING AFTER THE PHILOSOPHER'S STONE, THAT IF HE HAD A MORTAL ENEMY HE DID NOT DARE TO ENCOUNTER OPENLY, HE WOULD ADVISE HIM ABOVE ALL THINGS TO GIVE HIMSELF UP TO THE STUDY AND PRACTICE OF ALCHEMY. -- NICOLAS LEMERY, M.D. "A COURSE OF CHYMISTRY", WALTER KETTILBY, LONDON, 1686 Job cpu time: 0 days 0 hours 1 minutes 56.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 19:28:24 2012.