Entering Link 1 = C:\G09W\l1.exe PID= 5076. 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-Jan-2013 ****************************************** %chk=H:\Documents\3rd yr comp part 1\NH3BH3 6-21g.chk ---------------------------------------- # opt b3lyp/6-31g(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=101,11=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=101,11=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; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.25481 -1.10203 0.39511 H -1.25497 0.89316 0.75682 H -1.25499 0.20881 -1.1519 B -0.94146 0. 0.00002 N 0.74376 0.00001 0. H 1.08865 -0.17399 0.95231 H 1.08849 -0.73777 -0.62687 H 1.08858 0.91174 -0.32554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.2119 estimate D2E/DX2 ! ! R2 R(2,4) 1.2119 estimate D2E/DX2 ! ! R3 R(3,4) 1.2119 estimate D2E/DX2 ! ! R4 R(4,5) 1.6852 estimate D2E/DX2 ! ! R5 R(5,6) 1.0277 estimate D2E/DX2 ! ! R6 R(5,7) 1.0277 estimate D2E/DX2 ! ! R7 R(5,8) 1.0277 estimate D2E/DX2 ! ! A1 A(1,4,2) 113.5586 estimate D2E/DX2 ! ! A2 A(1,4,3) 113.5553 estimate D2E/DX2 ! ! A3 A(1,4,5) 104.9851 estimate D2E/DX2 ! ! A4 A(2,4,3) 113.5553 estimate D2E/DX2 ! ! A5 A(2,4,5) 104.9922 estimate D2E/DX2 ! ! A6 A(3,4,5) 104.9923 estimate D2E/DX2 ! ! A7 A(4,5,6) 109.6084 estimate D2E/DX2 ! ! A8 A(4,5,7) 109.5997 estimate D2E/DX2 ! ! A9 A(4,5,8) 109.6055 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.3371 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.3382 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.3374 estimate D2E/DX2 ! ! D1 D(1,4,5,6) -59.9221 estimate D2E/DX2 ! ! D2 D(1,4,5,7) 60.0768 estimate D2E/DX2 ! ! D3 D(1,4,5,8) -179.9258 estimate D2E/DX2 ! ! D4 D(2,4,5,6) 60.0793 estimate D2E/DX2 ! ! D5 D(2,4,5,7) -179.9218 estimate D2E/DX2 ! ! D6 D(2,4,5,8) -59.9244 estimate D2E/DX2 ! ! D7 D(3,4,5,6) -179.9198 estimate D2E/DX2 ! ! D8 D(3,4,5,7) -59.9209 estimate D2E/DX2 ! ! D9 D(3,4,5,8) 60.0765 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 -1.254814 -1.102034 0.395108 2 1 0 -1.254967 0.893162 0.756815 3 1 0 -1.254986 0.208807 -1.151900 4 5 0 -0.941458 0.000001 0.000015 5 7 0 0.743762 0.000011 0.000000 6 1 0 1.088649 -0.173990 0.952308 7 1 0 1.088492 -0.737766 -0.626871 8 1 0 1.088584 0.911742 -0.325535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027718 0.000000 3 H 2.027693 2.027692 0.000000 4 B 1.211929 1.211929 1.211944 0.000000 5 N 2.316230 2.316334 2.316347 1.685220 0.000000 6 H 2.581387 2.582550 3.172830 2.249104 1.027674 7 H 2.582289 3.172745 2.581384 2.248996 1.027677 8 H 3.172717 2.581484 2.582502 2.249072 1.027681 6 7 8 6 H 0.000000 7 H 1.676797 0.000000 8 H 1.676811 1.676806 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 -1.254814 1.105628 -0.384936 2 1 0 -1.254967 -0.886151 -0.765012 3 1 0 -1.254986 -0.219412 1.149927 4 5 0 -0.941458 -0.000001 -0.000015 5 7 0 0.743762 -0.000011 0.000000 6 1 0 1.088649 0.182758 -0.950665 7 1 0 1.088492 0.731959 0.633642 8 1 0 1.088584 -0.914703 0.317120 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4306342 17.2304332 17.2303866 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 40.1400935827 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=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2241573629 A.U. after 11 cycles Convg = 0.5350D-08 -V/T = 2.0112 ********************************************************************** 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 -- -14.41457 -6.67624 -0.94084 -0.54611 -0.54611 Alpha occ. eigenvalues -- -0.49801 -0.34589 -0.26675 -0.26674 Alpha virt. eigenvalues -- 0.02593 0.10394 0.10394 0.18163 0.22018 Alpha virt. eigenvalues -- 0.22019 0.24735 0.45526 0.45526 0.47669 Alpha virt. eigenvalues -- 0.65629 0.65630 0.66523 0.77402 0.79730 Alpha virt. eigenvalues -- 0.79730 0.88828 0.95520 0.95521 0.99817 Alpha virt. eigenvalues -- 1.18455 1.18457 1.43355 1.54803 1.54806 Alpha virt. eigenvalues -- 1.65041 1.76144 1.76145 1.99117 2.08694 Alpha virt. eigenvalues -- 2.15486 2.15488 2.27408 2.27410 2.29057 Alpha virt. eigenvalues -- 2.44027 2.44030 2.45333 2.67369 2.68990 Alpha virt. eigenvalues -- 2.68991 2.89206 2.89208 3.03046 3.15387 Alpha virt. eigenvalues -- 3.21216 3.21217 3.37964 3.37965 3.64039 Alpha virt. eigenvalues -- 4.10505 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.764842 -0.020289 -0.020293 0.417166 -0.026739 -0.001283 2 H -0.020289 0.764811 -0.020295 0.417172 -0.026730 -0.001273 3 H -0.020293 -0.020295 0.764822 0.417169 -0.026728 0.003147 4 B 0.417166 0.417172 0.417169 3.589628 0.180374 -0.017477 5 N -0.026739 -0.026730 -0.026728 0.180374 6.490084 0.336994 6 H -0.001283 -0.001273 0.003147 -0.017477 0.336994 0.415216 7 H -0.001273 0.003147 -0.001283 -0.017481 0.336994 -0.020348 8 H 0.003148 -0.001283 -0.001273 -0.017480 0.336988 -0.020348 7 8 1 H -0.001273 0.003148 2 H 0.003147 -0.001283 3 H -0.001283 -0.001273 4 B -0.017481 -0.017480 5 N 0.336994 0.336988 6 H -0.020348 -0.020348 7 H 0.415217 -0.020347 8 H -0.020347 0.415226 Mulliken atomic charges: 1 1 H -0.115280 2 H -0.115260 3 H -0.115265 4 B 0.030928 5 N -0.601237 6 H 0.305371 7 H 0.305375 8 H 0.305368 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B -0.314877 5 N 0.314877 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.1469 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5125 Y= 0.0000 Z= 0.0002 Tot= 5.5125 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3210 YY= -15.5141 ZZ= -15.5141 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5379 YY= 0.2689 ZZ= 0.2690 XY= 0.0000 XZ= -0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.1169 YYY= -0.8994 ZZZ= -1.4068 XYY= 8.1954 XXY= -0.0001 XXZ= -0.0003 XZZ= 8.1955 YZZ= 0.8991 YYZ= 1.4074 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.8926 YYYY= -34.3519 ZZZZ= -34.3516 XXXY= -0.0005 XXXZ= -0.0007 YYYX= -0.4701 YYYZ= 0.0001 ZZZX= -0.7307 ZZZY= 0.0001 XXYY= -23.7781 XXZZ= -23.7778 YYZZ= -11.4505 XXYZ= -0.0002 YYXZ= 0.7306 ZZXY= 0.4702 N-N= 4.014009358272D+01 E-N=-2.723371050574D+02 KE= 8.229946863009D+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 0.001339048 0.000644390 -0.000238396 2 1 0.001353435 -0.000526603 -0.000440984 3 1 0.001362837 -0.000118526 0.000676132 4 5 -0.000146315 -0.000007253 0.000007912 5 7 -0.002927249 0.000011575 -0.000021353 6 1 -0.000328277 0.001649086 -0.008995921 7 1 -0.000326237 0.006973243 0.005930758 8 1 -0.000327242 -0.008625911 0.003081852 ------------------------------------------------------------------- Cartesian Forces: Max 0.008995921 RMS 0.003336413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008738100 RMS 0.003284736 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 0.05690 0.05691 0.06533 0.06534 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18734 0.23814 0.23815 0.23815 Eigenvalues --- 0.43135 0.43135 0.43136 RFO step: Lambda=-9.64750256D-04 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01229675 RMS(Int)= 0.00018655 Iteration 2 RMS(Cart)= 0.00020784 RMS(Int)= 0.00007170 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00007170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29021 -0.00101 0.00000 -0.00422 -0.00422 2.28599 R2 2.29021 -0.00101 0.00000 -0.00424 -0.00424 2.28598 R3 2.29024 -0.00102 0.00000 -0.00425 -0.00425 2.28599 R4 3.18460 -0.00391 0.00000 -0.02076 -0.02076 3.16385 R5 1.94202 -0.00873 0.00000 -0.02019 -0.02019 1.92184 R6 1.94203 -0.00873 0.00000 -0.02020 -0.02020 1.92183 R7 1.94204 -0.00874 0.00000 -0.02021 -0.02021 1.92182 A1 1.98197 0.00126 0.00000 0.00787 0.00779 1.98977 A2 1.98191 0.00126 0.00000 0.00786 0.00778 1.98970 A3 1.83234 -0.00153 0.00000 -0.00946 -0.00952 1.82281 A4 1.98191 0.00127 0.00000 0.00788 0.00780 1.98972 A5 1.83246 -0.00155 0.00000 -0.00965 -0.00970 1.82275 A6 1.83246 -0.00157 0.00000 -0.00975 -0.00981 1.82266 A7 1.91303 0.00267 0.00000 0.01656 0.01642 1.92945 A8 1.91288 0.00267 0.00000 0.01660 0.01646 1.92933 A9 1.91298 0.00267 0.00000 0.01660 0.01645 1.92943 A10 1.90829 -0.00268 0.00000 -0.01666 -0.01679 1.89150 A11 1.90831 -0.00268 0.00000 -0.01670 -0.01683 1.89148 A12 1.90830 -0.00268 0.00000 -0.01665 -0.01679 1.89151 D1 -1.04584 0.00000 0.00000 -0.00078 -0.00078 -1.04662 D2 1.04854 0.00000 0.00000 -0.00077 -0.00077 1.04776 D3 -3.14030 0.00000 0.00000 -0.00074 -0.00074 -3.14104 D4 1.04858 0.00000 0.00000 -0.00072 -0.00072 1.04786 D5 -3.14023 0.00000 0.00000 -0.00071 -0.00071 -3.14094 D6 -1.04588 0.00000 0.00000 -0.00068 -0.00068 -1.04656 D7 -3.14019 0.00000 0.00000 -0.00078 -0.00078 -3.14097 D8 -1.04582 0.00000 0.00000 -0.00078 -0.00078 -1.04659 D9 1.04853 0.00000 0.00000 -0.00074 -0.00074 1.04779 Item Value Threshold Converged? Maximum Force 0.008738 0.000450 NO RMS Force 0.003285 0.000300 NO Maximum Displacement 0.029275 0.001800 NO RMS Displacement 0.012389 0.001200 NO Predicted change in Energy=-4.842135D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.246568 -1.102928 0.395057 2 1 0 -1.246549 0.893542 0.757617 3 1 0 -1.246490 0.209281 -1.152616 4 5 0 -0.944974 -0.000036 0.000048 5 7 0 0.729261 0.000021 -0.000021 6 1 0 1.086282 -0.170698 0.936817 7 1 0 1.086124 -0.725976 -0.616335 8 1 0 1.086174 0.896728 -0.320626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.029124 0.000000 3 H 2.029085 2.029089 0.000000 4 B 1.209695 1.209686 1.209694 0.000000 5 N 2.297060 2.297003 2.296924 1.674235 0.000000 6 H 2.569969 2.570373 3.154669 2.243359 1.016992 7 H 2.570303 3.154670 2.569707 2.243273 1.016988 8 H 3.154760 2.569866 2.570236 2.243341 1.016985 6 7 8 6 H 0.000000 7 H 1.649428 0.000000 8 H 1.649413 1.649428 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 -1.241012 0.907008 -0.741417 2 1 0 -1.240928 -1.095643 -0.414718 3 1 0 -1.240822 0.188610 1.156236 4 5 0 -0.939359 -0.000009 -0.000008 5 7 0 0.734876 0.000001 -0.000008 6 1 0 1.091853 -0.152738 -0.939961 7 1 0 1.091734 0.890437 0.337693 8 1 0 1.091837 -0.737635 0.602264 --------------------------------------------------------------------- Rotational constants (GHZ): 73.3353099 17.4423590 17.4422840 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 40.4110597049 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 4.17D+03 ExpMxC= 6.27D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 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=2651154. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246593041 A.U. after 11 cycles Convg = 0.3891D-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 -0.000141281 0.000059836 -0.000021644 2 1 -0.000153874 -0.000047200 -0.000039305 3 1 -0.000144910 -0.000009283 0.000057409 4 5 0.001254945 0.000008963 -0.000001187 5 7 -0.003957644 -0.000018538 -0.000002141 6 1 0.001044173 -0.000090584 0.000501315 7 1 0.001051566 -0.000384468 -0.000322018 8 1 0.001047024 0.000481274 -0.000172430 ------------------------------------------------------------------- Cartesian Forces: Max 0.003957644 RMS 0.000943814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000846861 RMS 0.000480698 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 Update second derivatives using D2CorX and points 1 2 DE= -5.02D-04 DEPred=-4.84D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 6.19D-02 DXNew= 5.0454D-01 1.8579D-01 Trust test= 1.04D+00 RLast= 6.19D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05516 0.05516 0.06630 0.06631 Eigenvalues --- 0.13547 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16381 0.18443 0.23814 0.23815 0.23820 Eigenvalues --- 0.43135 0.43136 0.49094 RFO step: Lambda=-3.23245059D-05 EMin= 2.30000004D-03 Quartic linear search produced a step of 0.03244. Iteration 1 RMS(Cart)= 0.00217623 RMS(Int)= 0.00001186 Iteration 2 RMS(Cart)= 0.00000858 RMS(Int)= 0.00000856 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.28599 -0.00003 -0.00014 -0.00011 -0.00025 2.28575 R2 2.28598 -0.00002 -0.00014 -0.00009 -0.00023 2.28575 R3 2.28599 -0.00002 -0.00014 -0.00009 -0.00023 2.28576 R4 3.16385 -0.00081 -0.00067 -0.00448 -0.00515 3.15869 R5 1.92184 0.00084 -0.00065 0.00201 0.00135 1.92319 R6 1.92183 0.00084 -0.00066 0.00200 0.00135 1.92318 R7 1.92182 0.00085 -0.00066 0.00202 0.00136 1.92319 A1 1.98977 -0.00018 0.00025 -0.00115 -0.00090 1.98886 A2 1.98970 -0.00017 0.00025 -0.00112 -0.00087 1.98883 A3 1.82281 0.00021 -0.00031 0.00134 0.00103 1.82384 A4 1.98972 -0.00018 0.00025 -0.00113 -0.00088 1.98884 A5 1.82275 0.00023 -0.00031 0.00151 0.00119 1.82395 A6 1.82266 0.00022 -0.00032 0.00144 0.00112 1.82377 A7 1.92945 0.00074 0.00053 0.00476 0.00527 1.93472 A8 1.92933 0.00075 0.00053 0.00483 0.00535 1.93468 A9 1.92943 0.00074 0.00053 0.00474 0.00526 1.93469 A10 1.89150 -0.00077 -0.00054 -0.00497 -0.00553 1.88597 A11 1.89148 -0.00077 -0.00055 -0.00496 -0.00552 1.88596 A12 1.89151 -0.00077 -0.00054 -0.00497 -0.00553 1.88598 D1 -1.04662 0.00000 -0.00003 -0.00025 -0.00028 -1.04690 D2 1.04776 0.00000 -0.00003 -0.00023 -0.00026 1.04750 D3 -3.14104 0.00000 -0.00002 -0.00022 -0.00025 -3.14129 D4 1.04786 0.00000 -0.00002 -0.00028 -0.00030 1.04756 D5 -3.14094 0.00000 -0.00002 -0.00026 -0.00028 -3.14123 D6 -1.04656 0.00000 -0.00002 -0.00025 -0.00027 -1.04683 D7 -3.14097 0.00000 -0.00003 -0.00023 -0.00026 -3.14123 D8 -1.04659 0.00000 -0.00003 -0.00021 -0.00024 -1.04683 D9 1.04779 0.00000 -0.00002 -0.00021 -0.00023 1.04756 Item Value Threshold Converged? Maximum Force 0.000847 0.000450 NO RMS Force 0.000481 0.000300 NO Maximum Displacement 0.005423 0.001800 NO RMS Displacement 0.002176 0.001200 NO Predicted change in Energy=-1.676315D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.247915 -1.102518 0.394798 2 1 0 -1.248026 0.893121 0.757426 3 1 0 -1.247913 0.209334 -1.152147 4 5 0 -0.945116 -0.000007 0.000048 5 7 0 0.726392 -0.000002 -0.000031 6 1 0 1.088683 -0.170350 0.935628 7 1 0 1.088569 -0.725149 -0.615421 8 1 0 1.088588 0.895504 -0.320361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028318 0.000000 3 H 2.028299 2.028308 0.000000 4 B 1.209564 1.209567 1.209571 0.000000 5 N 2.295499 2.295590 2.295445 1.671507 0.000000 6 H 2.573154 2.573506 3.156366 2.245142 1.017709 7 H 2.573345 3.156451 2.573029 2.245107 1.017701 8 H 3.156388 2.573206 2.573311 2.245117 1.017707 6 7 8 6 H 0.000000 7 H 1.647288 0.000000 8 H 1.647286 1.647294 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 -1.241332 0.869789 -0.784104 2 1 0 -1.241460 -1.113938 -0.361142 3 1 0 -1.241253 0.244227 1.145318 4 5 0 -0.938513 -0.000001 -0.000005 5 7 0 0.732994 -0.000006 -0.000006 6 1 0 1.095240 -0.198015 -0.930222 7 1 0 1.095202 0.904593 0.293629 8 1 0 1.095206 -0.706605 0.636586 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4453463 17.4639480 17.4639120 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 40.4221324211 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=2651154. SCF Done: E(RB3LYP) = -83.2246837506 A.U. after 7 cycles Convg = 0.7140D-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 -0.000099243 -0.000025084 0.000009484 2 1 -0.000100750 0.000022785 0.000012907 3 1 -0.000102068 0.000007055 -0.000029510 4 5 0.000848073 -0.000003502 -0.000000622 5 7 -0.001826194 0.000005836 -0.000000542 6 1 0.000426382 -0.000063430 0.000350202 7 1 0.000429958 -0.000274689 -0.000222282 8 1 0.000423842 0.000331028 -0.000119637 ------------------------------------------------------------------- Cartesian Forces: Max 0.001826194 RMS 0.000456834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000546013 RMS 0.000229633 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= -2.44D-05 DEPred=-1.68D-05 R= 1.46D+00 SS= 1.41D+00 RLast= 1.46D-02 DXNew= 5.0454D-01 4.3944D-02 Trust test= 1.46D+00 RLast= 1.46D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.05460 0.05460 0.06619 0.06620 Eigenvalues --- 0.08775 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16262 0.18627 0.23814 0.23815 0.23941 Eigenvalues --- 0.43135 0.43136 0.45866 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-3.82691818D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.69872 -0.69872 Iteration 1 RMS(Cart)= 0.00125056 RMS(Int)= 0.00000762 Iteration 2 RMS(Cart)= 0.00000351 RMS(Int)= 0.00000691 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000691 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28575 0.00005 -0.00017 0.00042 0.00024 2.28599 R2 2.28575 0.00005 -0.00016 0.00040 0.00024 2.28599 R3 2.28576 0.00005 -0.00016 0.00043 0.00026 2.28602 R4 3.15869 -0.00055 -0.00360 -0.00208 -0.00568 3.15301 R5 1.92319 0.00048 0.00095 0.00052 0.00146 1.92466 R6 1.92318 0.00048 0.00094 0.00052 0.00147 1.92464 R7 1.92319 0.00048 0.00095 0.00050 0.00145 1.92464 A1 1.98886 -0.00010 -0.00063 -0.00028 -0.00091 1.98795 A2 1.98883 -0.00010 -0.00061 -0.00028 -0.00089 1.98794 A3 1.82384 0.00012 0.00072 0.00042 0.00114 1.82498 A4 1.98884 -0.00010 -0.00061 -0.00036 -0.00097 1.98786 A5 1.82395 0.00012 0.00083 0.00030 0.00113 1.82508 A6 1.82377 0.00013 0.00078 0.00043 0.00121 1.82499 A7 1.93472 0.00025 0.00368 -0.00038 0.00329 1.93801 A8 1.93468 0.00025 0.00374 -0.00039 0.00333 1.93801 A9 1.93469 0.00025 0.00367 -0.00039 0.00327 1.93796 A10 1.88597 -0.00027 -0.00386 0.00035 -0.00352 1.88245 A11 1.88596 -0.00026 -0.00386 0.00042 -0.00345 1.88251 A12 1.88598 -0.00026 -0.00386 0.00044 -0.00343 1.88255 D1 -1.04690 0.00000 -0.00019 -0.00034 -0.00054 -1.04743 D2 1.04750 0.00000 -0.00018 -0.00041 -0.00059 1.04691 D3 -3.14129 0.00000 -0.00017 -0.00037 -0.00054 3.14136 D4 1.04756 0.00000 -0.00021 -0.00033 -0.00054 1.04701 D5 -3.14123 0.00000 -0.00020 -0.00040 -0.00060 3.14136 D6 -1.04683 0.00000 -0.00019 -0.00036 -0.00055 -1.04738 D7 -3.14123 0.00000 -0.00018 -0.00041 -0.00059 3.14137 D8 -1.04683 0.00000 -0.00017 -0.00047 -0.00064 -1.04747 D9 1.04756 0.00000 -0.00016 -0.00043 -0.00059 1.04697 Item Value Threshold Converged? Maximum Force 0.000546 0.000450 NO RMS Force 0.000230 0.000300 YES Maximum Displacement 0.004269 0.001800 NO RMS Displacement 0.001251 0.001200 NO Predicted change in Energy=-5.587347D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.248532 -1.102400 0.394478 2 1 0 -1.248644 0.892785 0.757461 3 1 0 -1.248614 0.209586 -1.151880 4 5 0 -0.944370 -0.000012 0.000034 5 7 0 0.724133 -0.000004 -0.000036 6 1 0 1.089821 -0.169960 0.935216 7 1 0 1.089756 -0.725013 -0.614833 8 1 0 1.089712 0.894952 -0.320501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027935 0.000000 3 H 2.027937 2.027891 0.000000 4 B 1.209694 1.209696 1.209711 0.000000 5 N 2.293975 2.294062 2.293993 1.668503 0.000000 6 H 2.574827 2.574770 3.157262 2.245302 1.018484 7 H 2.574630 3.157305 2.574853 2.245297 1.018476 8 H 3.157213 2.574862 2.574624 2.245261 1.018475 6 7 8 6 H 0.000000 7 H 1.646431 0.000000 8 H 1.646470 1.646486 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 -1.241345 1.169120 -0.063532 2 1 0 -1.241489 -0.639583 -0.980655 3 1 0 -1.241385 -0.529513 1.044247 4 5 0 -0.937180 0.000015 -0.000004 5 7 0 0.731323 -0.000011 -0.000001 6 1 0 1.096980 0.429709 -0.847907 7 1 0 1.096975 0.519465 0.796075 8 1 0 1.096906 -0.949198 0.051801 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4915598 17.4955140 17.4953768 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 40.4357662342 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=2651154. SCF Done: E(RB3LYP) = -83.2246899652 A.U. after 9 cycles Convg = 0.5515D-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 -0.000035991 -0.000007995 0.000008733 2 1 -0.000034914 0.000010905 0.000012347 3 1 -0.000033648 0.000001946 -0.000006057 4 5 0.000229052 -0.000017551 -0.000017744 5 7 -0.000001030 0.000012377 0.000018043 6 1 -0.000044127 -0.000003885 0.000004323 7 1 -0.000035080 -0.000002367 -0.000014754 8 1 -0.000044261 0.000006571 -0.000004891 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229052 RMS 0.000051286 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000124498 RMS 0.000035525 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.21D-06 DEPred=-5.59D-06 R= 1.11D+00 SS= 1.41D+00 RLast= 1.08D-02 DXNew= 5.0454D-01 3.2461D-02 Trust test= 1.11D+00 RLast= 1.08D-02 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05425 0.05425 0.06604 0.06608 Eigenvalues --- 0.08663 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16192 0.18701 0.23814 0.23815 0.23851 Eigenvalues --- 0.43134 0.43136 0.44652 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.37630530D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.28305 -0.49981 0.21676 Iteration 1 RMS(Cart)= 0.00044209 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000236 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.28599 0.00002 0.00012 -0.00004 0.00009 2.28608 R2 2.28599 0.00003 0.00012 0.00001 0.00013 2.28613 R3 2.28602 0.00001 0.00012 -0.00005 0.00007 2.28609 R4 3.15301 -0.00012 -0.00049 -0.00040 -0.00088 3.15213 R5 1.92466 -0.00001 0.00012 -0.00015 -0.00003 1.92463 R6 1.92464 0.00000 0.00012 -0.00012 0.00000 1.92464 R7 1.92464 -0.00001 0.00011 -0.00014 -0.00002 1.92462 A1 1.98795 -0.00004 -0.00006 -0.00027 -0.00033 1.98762 A2 1.98794 -0.00003 -0.00006 -0.00016 -0.00022 1.98772 A3 1.82498 0.00005 0.00010 0.00033 0.00043 1.82540 A4 1.98786 -0.00003 -0.00009 -0.00021 -0.00029 1.98757 A5 1.82508 0.00003 0.00006 0.00020 0.00027 1.82535 A6 1.82499 0.00004 0.00010 0.00027 0.00037 1.82535 A7 1.93801 -0.00004 -0.00021 -0.00002 -0.00023 1.93777 A8 1.93801 -0.00003 -0.00022 -0.00001 -0.00023 1.93778 A9 1.93796 -0.00004 -0.00021 -0.00005 -0.00026 1.93770 A10 1.88245 0.00004 0.00020 0.00006 0.00027 1.88272 A11 1.88251 0.00004 0.00022 0.00008 0.00030 1.88281 A12 1.88255 0.00004 0.00023 -0.00005 0.00018 1.88273 D1 -1.04743 0.00000 -0.00009 0.00098 0.00089 -1.04655 D2 1.04691 0.00001 -0.00011 0.00103 0.00092 1.04784 D3 3.14136 0.00000 -0.00010 0.00093 0.00083 -3.14100 D4 1.04701 0.00000 -0.00009 0.00091 0.00082 1.04784 D5 3.14136 0.00000 -0.00011 0.00097 0.00086 -3.14096 D6 -1.04738 0.00000 -0.00010 0.00086 0.00077 -1.04661 D7 3.14137 0.00000 -0.00011 0.00089 0.00078 -3.14104 D8 -1.04747 0.00000 -0.00013 0.00094 0.00081 -1.04666 D9 1.04697 0.00000 -0.00012 0.00084 0.00072 1.04769 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000036 0.000300 YES Maximum Displacement 0.000906 0.001800 YES RMS Displacement 0.000442 0.001200 YES Predicted change in Energy=-9.668516D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.2097 -DE/DX = 0.0 ! ! R2 R(2,4) 1.2097 -DE/DX = 0.0 ! ! R3 R(3,4) 1.2097 -DE/DX = 0.0 ! ! R4 R(4,5) 1.6685 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0185 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0185 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0185 -DE/DX = 0.0 ! ! A1 A(1,4,2) 113.9012 -DE/DX = 0.0 ! ! A2 A(1,4,3) 113.9004 -DE/DX = 0.0 ! ! A3 A(1,4,5) 104.5636 -DE/DX = 0.0001 ! ! A4 A(2,4,3) 113.8962 -DE/DX = 0.0 ! ! A5 A(2,4,5) 104.5693 -DE/DX = 0.0 ! ! A6 A(3,4,5) 104.564 -DE/DX = 0.0 ! ! A7 A(4,5,6) 111.0396 -DE/DX = 0.0 ! ! A8 A(4,5,7) 111.0396 -DE/DX = 0.0 ! ! A9 A(4,5,8) 111.0367 -DE/DX = 0.0 ! ! A10 A(6,5,7) 107.8562 -DE/DX = 0.0 ! ! A11 A(6,5,8) 107.8599 -DE/DX = 0.0 ! ! A12 A(7,5,8) 107.8621 -DE/DX = 0.0 ! ! D1 D(1,4,5,6) -60.0135 -DE/DX = 0.0 ! ! D2 D(1,4,5,7) 59.9838 -DE/DX = 0.0 ! ! D3 D(1,4,5,8) -180.0135 -DE/DX = 0.0 ! ! D4 D(2,4,5,6) 59.9895 -DE/DX = 0.0 ! ! D5 D(2,4,5,7) -180.0132 -DE/DX = 0.0 ! ! D6 D(2,4,5,8) -60.0105 -DE/DX = 0.0 ! ! D7 D(3,4,5,6) -180.013 -DE/DX = 0.0 ! ! D8 D(3,4,5,7) -60.0158 -DE/DX = 0.0 ! ! D9 D(3,4,5,8) 59.987 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.248532 -1.102400 0.394478 2 1 0 -1.248644 0.892785 0.757461 3 1 0 -1.248614 0.209586 -1.151880 4 5 0 -0.944370 -0.000012 0.000034 5 7 0 0.724133 -0.000004 -0.000036 6 1 0 1.089821 -0.169960 0.935216 7 1 0 1.089756 -0.725013 -0.614833 8 1 0 1.089712 0.894952 -0.320501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.027935 0.000000 3 H 2.027937 2.027891 0.000000 4 B 1.209694 1.209696 1.209711 0.000000 5 N 2.293975 2.294062 2.293993 1.668503 0.000000 6 H 2.574827 2.574770 3.157262 2.245302 1.018484 7 H 2.574630 3.157305 2.574853 2.245297 1.018476 8 H 3.157213 2.574862 2.574624 2.245261 1.018475 6 7 8 6 H 0.000000 7 H 1.646431 0.000000 8 H 1.646470 1.646486 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 -1.241345 1.169120 -0.063532 2 1 0 -1.241489 -0.639583 -0.980655 3 1 0 -1.241385 -0.529513 1.044247 4 5 0 -0.937180 0.000015 -0.000004 5 7 0 0.731323 -0.000011 -0.000001 6 1 0 1.096980 0.429709 -0.847907 7 1 0 1.096975 0.519465 0.796075 8 1 0 1.096906 -0.949198 0.051801 --------------------------------------------------------------------- Rotational constants (GHZ): 73.4915598 17.4955140 17.4953768 ********************************************************************** 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 -- -14.41333 -6.67459 -0.94737 -0.54780 -0.54779 Alpha occ. eigenvalues -- -0.50375 -0.34678 -0.26708 -0.26707 Alpha virt. eigenvalues -- 0.02817 0.10588 0.10589 0.18555 0.22070 Alpha virt. eigenvalues -- 0.22071 0.24962 0.45491 0.45492 0.47859 Alpha virt. eigenvalues -- 0.65287 0.65288 0.66872 0.78883 0.80145 Alpha virt. eigenvalues -- 0.80145 0.88740 0.95672 0.95674 0.99953 Alpha virt. eigenvalues -- 1.18501 1.18503 1.44151 1.54895 1.54897 Alpha virt. eigenvalues -- 1.66071 1.76082 1.76084 2.00535 2.08652 Alpha virt. eigenvalues -- 2.18126 2.18127 2.27045 2.27047 2.29432 Alpha virt. eigenvalues -- 2.44334 2.44338 2.44768 2.69184 2.69187 Alpha virt. eigenvalues -- 2.72496 2.90670 2.90673 3.04091 3.16374 Alpha virt. eigenvalues -- 3.21925 3.21927 3.40208 3.40209 3.63683 Alpha virt. eigenvalues -- 4.11343 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.766694 -0.020041 -0.020043 0.417381 -0.027562 -0.001436 2 H -0.020041 0.766661 -0.020048 0.417390 -0.027552 -0.001438 3 H -0.020043 -0.020048 0.766698 0.417381 -0.027559 0.003400 4 B 0.417381 0.417390 0.417381 3.581773 0.182695 -0.017512 5 N -0.027562 -0.027552 -0.027559 0.182695 6.476187 0.338497 6 H -0.001436 -0.001438 0.003400 -0.017512 0.338497 0.419016 7 H -0.001438 0.003399 -0.001436 -0.017511 0.338503 -0.021369 8 H 0.003400 -0.001436 -0.001438 -0.017513 0.338501 -0.021365 7 8 1 H -0.001438 0.003400 2 H 0.003399 -0.001436 3 H -0.001436 -0.001438 4 B -0.017511 -0.017513 5 N 0.338503 0.338501 6 H -0.021369 -0.021365 7 H 0.419000 -0.021363 8 H -0.021363 0.418999 Mulliken atomic charges: 1 1 H -0.116955 2 H -0.116934 3 H -0.116954 4 B 0.035917 5 N -0.591710 6 H 0.302207 7 H 0.302215 8 H 0.302214 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B -0.314926 5 N 0.314926 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 117.9503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.5628 Y= -0.0001 Z= -0.0001 Tot= 5.5628 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.1041 YY= -15.5738 ZZ= -15.5741 XY= 0.0001 XZ= 0.0001 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3534 YY= 0.1769 ZZ= 0.1766 XY= 0.0001 XZ= 0.0001 YZ= 0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 18.3878 YYY= -1.5697 ZZZ= -0.2591 XYY= 8.1056 XXY= 0.0002 XXZ= -0.0002 XZZ= 8.1055 YZZ= 1.5691 YYZ= 0.2586 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -106.7142 YYYY= -34.2849 ZZZZ= -34.2845 XXXY= 0.0004 XXXZ= 0.0001 YYYX= -0.7729 YYYZ= 0.0001 ZZZX= -0.1277 ZZZY= 0.0001 XXYY= -23.5214 XXZZ= -23.5214 YYZZ= -11.4282 XXYZ= 0.0001 YYXZ= 0.1280 ZZXY= 0.7732 N-N= 4.043576623416D+01 E-N=-2.729596165322D+02 KE= 8.236778731127D+01 1|1|UNPC-CHWS-137|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|PGC09|18-Jan-2013|0||# opt b3lyp/6-31g(d,p) geom=connectivity||Title Card Required||0,1|H,-1 .2485316409,-1.1024001144,0.3944780304|H,-1.2486437877,0.8927846684,0. 7574613364|H,-1.2486142399,0.2095862731,-1.1518795172|B,-0.944370356,- 0.0000121689,0.000034088|N,0.7241326007,-0.0000041879,-0.0000359525|H, 1.0898211078,-0.1699602344,0.9352161343|H,1.0897559917,-0.7250127364,- 0.6148331296|H,1.0897123242,0.8949515005,-0.3205009899||Version=EM64W- G09RevC.01|State=1-A|HF=-83.22469|RMSD=5.515e-009|RMSF=5.129e-005|Dipo le=2.1885819,0.0000286,-0.0000374|Quadrupole=-0.2627744,0.1315028,0.13 12717,-0.0001182,-0.0000198,-0.0000117|PG=C01 [X(B1H6N1)]||@ Just remember, when you're over the hill, you begin to pick up speed. -- Charles Schulz Job cpu time: 0 days 0 hours 0 minutes 48.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 13:47:46 2013.