Entering Link 1 = C:\G09W\l1.exe PID= 4544. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 18-Jan-2013 ****************************************** %chk=H:\Documents\3rd yr comp part 1\NH3BH3 3-21g.chk ----------------------------------- # opt b3lyp/3-21g 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=5,11=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=5,11=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 0.64985 -4.92992 0.00006 H 0.64937 -3.3627 -0.90498 H 0.64939 -3.36262 0.90492 B 0.25435 -3.88525 0. N -1.32565 -3.88525 0. H -1.65898 -4.35649 -0.81659 H -1.65898 -4.35681 0.81641 H -1.65898 -2.94244 0.00018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.117 estimate D2E/DX2 ! ! R2 R(2,4) 1.1172 estimate D2E/DX2 ! ! R3 R(3,4) 1.1172 estimate D2E/DX2 ! ! R4 R(4,5) 1.58 estimate D2E/DX2 ! ! R5 R(5,6) 1.0 estimate D2E/DX2 ! ! R6 R(5,7) 1.0 estimate D2E/DX2 ! ! R7 R(5,8) 1.0 estimate D2E/DX2 ! ! A1 A(1,4,2) 108.1971 estimate D2E/DX2 ! ! A2 A(1,4,3) 108.1957 estimate D2E/DX2 ! ! A3 A(1,4,5) 110.7359 estimate D2E/DX2 ! ! A4 A(2,4,3) 108.1987 estimate D2E/DX2 ! ! A5 A(2,4,5) 110.7071 estimate D2E/DX2 ! ! A6 A(3,4,5) 110.7081 estimate D2E/DX2 ! ! A7 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! D1 D(1,4,5,6) -60.0144 estimate D2E/DX2 ! ! D2 D(1,4,5,7) 59.9856 estimate D2E/DX2 ! ! D3 D(1,4,5,8) 179.9856 estimate D2E/DX2 ! ! D4 D(2,4,5,6) 59.9914 estimate D2E/DX2 ! ! D5 D(2,4,5,7) 179.9914 estimate D2E/DX2 ! ! D6 D(2,4,5,8) -60.0086 estimate D2E/DX2 ! ! D7 D(3,4,5,6) 179.9809 estimate D2E/DX2 ! ! D8 D(3,4,5,7) -60.0191 estimate D2E/DX2 ! ! D9 D(3,4,5,8) 59.9809 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 0.649848 -4.929925 0.000060 2 1 0 0.649370 -3.362704 -0.904978 3 1 0 0.649388 -3.362622 0.904921 4 5 0 0.254348 -3.885246 0.000000 5 7 0 -1.325652 -3.885246 0.000000 6 1 0 -1.658985 -4.356492 -0.816588 7 1 0 -1.658985 -4.356809 0.816405 8 1 0 -1.658985 -2.942437 0.000183 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809772 0.000000 3 H 1.809755 1.809899 0.000000 4 B 1.117038 1.117174 1.117173 0.000000 5 N 2.234716 2.234446 2.234458 1.580000 0.000000 6 H 2.515244 2.514743 3.046302 2.133010 1.000000 7 H 2.515073 3.046294 2.514921 2.133010 1.000000 8 H 3.046444 2.514845 2.514696 2.133010 1.000000 6 7 8 6 H 0.000000 7 H 1.632993 0.000000 8 H 1.632993 1.632993 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 -1.262958 -0.058158 1.043099 2 1 0 -1.262495 0.932638 -0.471364 3 1 0 -1.262516 -0.874456 -0.572101 4 5 0 -0.867469 0.000000 0.000036 5 7 0 0.712531 -0.000002 0.000020 6 1 0 1.045871 0.789114 0.515947 7 1 0 1.045868 -0.841369 0.425446 8 1 0 1.045855 0.052248 -0.941344 --------------------------------------------------------------------- Rotational constants (GHZ): 84.3905841 19.0609474 19.0607090 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.2678741640 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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) 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=1053846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. DSYEVD returned Info= 61 IAlg= 4 N= 30 NDim= 30 NE2= 1112520 trying DSYEV. SCF Done: E(RB3LYP) = -82.7458356265 A.U. after 11 cycles Convg = 0.3220D-08 -V/T = 2.0049 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33497 -6.58692 -0.96827 -0.56884 -0.56884 Alpha occ. eigenvalues -- -0.51859 -0.36595 -0.25946 -0.25945 Alpha virt. eigenvalues -- 0.05493 0.13052 0.13052 0.22127 0.26158 Alpha virt. eigenvalues -- 0.26160 0.39697 0.48590 0.48590 0.53976 Alpha virt. eigenvalues -- 0.79756 0.92803 0.92810 0.97152 1.14062 Alpha virt. eigenvalues -- 1.14065 1.28189 1.29195 1.29198 1.36406 Alpha virt. eigenvalues -- 2.45012 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.632657 -0.027129 -0.027130 0.432992 -0.021141 -0.002949 2 H -0.027129 0.632788 -0.027120 0.432965 -0.021168 -0.002953 3 H -0.027130 -0.027120 0.632780 0.432967 -0.021166 0.003192 4 B 0.432992 0.432965 0.432967 3.993504 0.167461 -0.030638 5 N -0.021141 -0.021168 -0.021166 0.167461 6.667167 0.317360 6 H -0.002949 -0.002953 0.003192 -0.030638 0.317360 0.412090 7 H -0.002952 0.003192 -0.002950 -0.030638 0.317359 -0.023717 8 H 0.003189 -0.002951 -0.002954 -0.030639 0.317386 -0.023717 7 8 1 H -0.002952 0.003189 2 H 0.003192 -0.002951 3 H -0.002950 -0.002954 4 B -0.030638 -0.030639 5 N 0.317359 0.317386 6 H -0.023717 -0.023717 7 H 0.412093 -0.023717 8 H -0.023717 0.412057 Mulliken atomic charges: 1 1 H 0.012464 2 H 0.012377 3 H 0.012382 4 B -0.367973 5 N -0.723257 6 H 0.351332 7 H 0.351330 8 H 0.351345 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B -0.330750 5 N 0.330750 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 110.8281 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8922 Y= -0.0001 Z= 0.0005 Tot= 5.8922 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.0169 YY= -15.3165 ZZ= -15.3161 XY= 0.0001 XZ= -0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4671 YY= 0.2333 ZZ= 0.2337 XY= 0.0001 XZ= -0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.9015 YYY= -0.2307 ZZZ= -1.3704 XYY= 7.7720 XXY= -0.0001 XXZ= 0.0006 XZZ= 7.7718 YZZ= 0.2305 YYZ= 1.3722 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -99.2972 YYYY= -30.4610 ZZZZ= -30.4576 XXXY= 0.0001 XXXZ= -0.0011 YYYX= -0.1448 YYYZ= -0.0001 ZZZX= -0.8655 ZZZY= -0.0001 XXYY= -21.4001 XXZZ= -21.3990 YYZZ= -10.1531 XXYZ= 0.0000 YYXZ= 0.8640 ZZXY= 0.1450 N-N= 4.226787416404D+01 E-N=-2.757716651965D+02 KE= 8.234026032593D+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 0.010364740 -0.054220230 0.000004070 2 1 0.010347976 0.027071562 -0.046876251 3 1 0.010339660 0.027075787 0.046874344 4 5 -0.003431087 0.000095305 -0.000005123 5 7 -0.000074229 -0.000017791 0.000014888 6 1 -0.009195235 -0.011600049 -0.020110257 7 1 -0.009185196 -0.011611210 0.020096773 8 1 -0.009166629 0.023206626 0.000001557 ------------------------------------------------------------------- Cartesian Forces: Max 0.054220230 RMS 0.021411418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.054376387 RMS 0.020754176 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 0.05486 0.05715 0.05715 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.25250 0.31852 0.31852 0.31866 Eigenvalues --- 0.47688 0.47688 0.47688 RFO step: Lambda=-3.43698457D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.936 Iteration 1 RMS(Cart)= 0.06098858 RMS(Int)= 0.00203221 Iteration 2 RMS(Cart)= 0.00241977 RMS(Int)= 0.00052661 Iteration 3 RMS(Cart)= 0.00000602 RMS(Int)= 0.00052657 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052657 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11090 0.05438 0.00000 0.14412 0.14412 2.25502 R2 2.11115 0.05429 0.00000 0.14396 0.14396 2.25511 R3 2.11115 0.05429 0.00000 0.14395 0.14395 2.25510 R4 2.98577 0.02762 0.00000 0.09009 0.09009 3.07586 R5 1.88973 0.02495 0.00000 0.04567 0.04567 1.93540 R6 1.88973 0.02494 0.00000 0.04565 0.04565 1.93538 R7 1.88973 0.02493 0.00000 0.04563 0.04563 1.93536 A1 1.88840 0.01000 0.00000 0.04815 0.04698 1.93538 A2 1.88837 0.01001 0.00000 0.04815 0.04698 1.93535 A3 1.93271 -0.00960 0.00000 -0.04624 -0.04735 1.88536 A4 1.88842 0.00998 0.00000 0.04804 0.04688 1.93530 A5 1.93220 -0.00954 0.00000 -0.04591 -0.04701 1.88519 A6 1.93222 -0.00956 0.00000 -0.04600 -0.04710 1.88512 A7 1.91063 0.00088 0.00000 0.00426 0.00425 1.91488 A8 1.91063 0.00087 0.00000 0.00421 0.00420 1.91483 A9 1.91063 0.00085 0.00000 0.00409 0.00408 1.91472 A10 1.91063 -0.00088 0.00000 -0.00420 -0.00421 1.90642 A11 1.91063 -0.00087 0.00000 -0.00420 -0.00421 1.90643 A12 1.91063 -0.00086 0.00000 -0.00416 -0.00417 1.90647 D1 -1.04745 0.00000 0.00000 -0.00005 -0.00005 -1.04750 D2 1.04695 0.00000 0.00000 -0.00002 -0.00001 1.04693 D3 3.14134 0.00000 0.00000 -0.00002 -0.00002 3.14132 D4 1.04705 0.00000 0.00000 -0.00006 -0.00006 1.04699 D5 3.14144 0.00000 0.00000 -0.00002 -0.00002 3.14142 D6 -1.04735 0.00000 0.00000 -0.00003 -0.00003 -1.04737 D7 3.14126 0.00000 0.00000 0.00000 0.00000 3.14126 D8 -1.04753 0.00000 0.00000 0.00004 0.00004 -1.04749 D9 1.04686 0.00000 0.00000 0.00003 0.00003 1.04690 Item Value Threshold Converged? Maximum Force 0.054376 0.000450 NO RMS Force 0.020754 0.000300 NO Maximum Displacement 0.170027 0.001800 NO RMS Displacement 0.060831 0.001200 NO Predicted change in Energy=-1.865909D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.661796 -5.019899 0.000073 2 1 0 0.661502 -3.317701 -0.982827 3 1 0 0.661437 -3.317602 0.982758 4 5 0 0.292512 -3.885172 -0.000014 5 7 0 -1.335163 -3.885276 0.000002 6 1 0 -1.680627 -4.367179 -0.835070 7 1 0 -1.680562 -4.367525 0.834889 8 1 0 -1.680547 -2.921125 0.000192 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.965597 0.000000 3 H 1.965575 1.965585 0.000000 4 B 1.193304 1.193355 1.193350 0.000000 5 N 2.296783 2.296685 2.296622 1.627675 0.000000 6 H 2.571080 2.570759 3.145055 2.196116 1.024168 7 H 2.570827 3.145073 2.570829 2.196076 1.024159 8 H 3.145064 2.570757 2.570510 2.195985 1.024148 6 7 8 6 H 0.000000 7 H 1.669959 0.000000 8 H 1.669951 1.669968 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 -1.269522 -0.822338 0.781975 2 1 0 -1.269360 1.088470 0.321127 3 1 0 -1.269282 -0.266046 -1.103237 4 5 0 -0.900322 -0.000015 0.000022 5 7 0 0.727353 -0.000007 0.000008 6 1 0 1.072847 0.226310 0.937203 7 1 0 1.072793 -0.924797 -0.272638 8 1 0 1.072666 0.698522 -0.664594 --------------------------------------------------------------------- Rotational constants (GHZ): 75.3808108 18.0284343 18.0283810 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.8323648392 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=1053846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7647497174 A.U. after 12 cycles Convg = 0.9577D-08 -V/T = 2.0100 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 -0.001206825 -0.010173938 -0.000000632 2 1 -0.001213710 0.005076749 -0.008791670 3 1 -0.001218104 0.005071201 0.008798248 4 5 0.015439187 0.000039176 -0.000003348 5 7 -0.006888959 -0.000007149 -0.000005708 6 1 -0.001635298 -0.001529199 -0.002638665 7 1 -0.001639461 -0.001527871 0.002637525 8 1 -0.001636831 0.003051032 0.000004250 ------------------------------------------------------------------- Cartesian Forces: Max 0.015439187 RMS 0.005147351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.011800549 RMS 0.004564753 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= -1.89D-02 DEPred=-1.87D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9988D-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 0.05670 0.05671 0.05984 0.05985 Eigenvalues --- 0.14963 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.24087 0.31852 0.31861 0.33103 Eigenvalues --- 0.47688 0.47688 0.48006 RFO step: Lambda=-1.10369816D-03 EMin= 2.30000002D-03 Quartic linear search produced a step of 0.34439. Iteration 1 RMS(Cart)= 0.02737223 RMS(Int)= 0.00136507 Iteration 2 RMS(Cart)= 0.00132199 RMS(Int)= 0.00078687 Iteration 3 RMS(Cart)= 0.00000345 RMS(Int)= 0.00078686 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00078686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.25502 0.00930 0.04963 -0.00731 0.04232 2.29734 R2 2.25511 0.00928 0.04958 -0.00734 0.04224 2.29736 R3 2.25510 0.00928 0.04958 -0.00733 0.04224 2.29735 R4 3.07586 0.01180 0.03103 0.03403 0.06506 3.14092 R5 1.93540 0.00342 0.01573 -0.00541 0.01032 1.94572 R6 1.93538 0.00342 0.01572 -0.00540 0.01032 1.94570 R7 1.93536 0.00343 0.01572 -0.00538 0.01033 1.94569 A1 1.93538 0.00484 0.01618 0.02656 0.04089 1.97627 A2 1.93535 0.00484 0.01618 0.02653 0.04086 1.97621 A3 1.88536 -0.00513 -0.01631 -0.02818 -0.04603 1.83933 A4 1.93530 0.00484 0.01614 0.02669 0.04099 1.97630 A5 1.88519 -0.00512 -0.01619 -0.02814 -0.04587 1.83933 A6 1.88512 -0.00512 -0.01622 -0.02816 -0.04592 1.83920 A7 1.91488 0.00049 0.00146 0.00284 0.00429 1.91917 A8 1.91483 0.00049 0.00145 0.00285 0.00429 1.91912 A9 1.91472 0.00049 0.00141 0.00285 0.00424 1.91896 A10 1.90642 -0.00050 -0.00145 -0.00291 -0.00437 1.90205 A11 1.90643 -0.00049 -0.00145 -0.00281 -0.00428 1.90215 A12 1.90647 -0.00050 -0.00143 -0.00290 -0.00435 1.90212 D1 -1.04750 0.00000 -0.00002 0.00033 0.00031 -1.04719 D2 1.04693 0.00000 -0.00001 0.00029 0.00029 1.04722 D3 3.14132 0.00000 -0.00001 0.00026 0.00025 3.14157 D4 1.04699 0.00000 -0.00002 0.00028 0.00026 1.04725 D5 3.14142 0.00000 -0.00001 0.00024 0.00024 -3.14152 D6 -1.04737 0.00000 -0.00001 0.00021 0.00020 -1.04717 D7 3.14126 0.00001 0.00000 0.00041 0.00041 -3.14151 D8 -1.04749 0.00000 0.00001 0.00037 0.00038 -1.04711 D9 1.04690 0.00000 0.00001 0.00035 0.00035 1.04725 Item Value Threshold Converged? Maximum Force 0.011801 0.000450 NO RMS Force 0.004565 0.000300 NO Maximum Displacement 0.070500 0.001800 NO RMS Displacement 0.027438 0.001200 NO Predicted change in Energy=-1.326989D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.652100 -5.057206 -0.000066 2 1 0 0.651904 -3.298929 -1.015093 3 1 0 0.651782 -3.299088 1.015157 4 5 0 0.329433 -3.885109 -0.000030 5 7 0 -1.332669 -3.885277 -0.000006 6 1 0 -1.684115 -4.369186 -0.838131 7 1 0 -1.684041 -4.369212 0.838126 8 1 0 -1.684044 -2.917474 0.000046 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030225 0.000000 3 H 2.030187 2.030250 0.000000 4 B 1.215700 1.215708 1.215703 0.000000 5 N 2.304935 2.304936 2.304824 1.662101 0.000000 6 H 2.575582 2.575606 3.167996 2.234081 1.029629 7 H 2.575550 3.168054 2.575379 2.234041 1.029622 8 H 3.167968 2.575396 2.575298 2.233921 1.029615 6 7 8 6 H 0.000000 7 H 1.676257 0.000000 8 H 1.676308 1.676283 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 -1.250754 -0.527317 1.046823 2 1 0 -1.250755 1.170237 -0.066787 3 1 0 -1.250599 -0.643003 -0.980065 4 5 0 -0.928207 0.000003 0.000007 5 7 0 0.733895 0.000007 0.000007 6 1 0 1.085376 0.530825 0.809222 7 1 0 1.085331 -0.966212 0.055089 8 1 0 1.085171 0.435403 -0.864368 --------------------------------------------------------------------- Rotational constants (GHZ): 72.3421111 17.5450133 17.5449805 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3028984210 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.24D-01 ExpMax= 2.43D+02 ExpMxC= 2.43D+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=1053846. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -82.7664841641 A.U. after 12 cycles Convg = 0.6854D-08 -V/T = 2.0113 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 -0.000461372 0.001348490 0.000002985 2 1 -0.000467443 -0.000670971 0.001175704 3 1 -0.000451913 -0.000668249 -0.001162606 4 5 0.006371076 -0.000011213 -0.000019100 5 7 -0.006827784 -0.000002338 0.000011540 6 1 0.000609029 0.000442163 0.000759925 7 1 0.000623824 0.000441467 -0.000760499 8 1 0.000604583 -0.000879350 -0.000007950 ------------------------------------------------------------------- Cartesian Forces: Max 0.006827784 RMS 0.002007691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004990348 RMS 0.001112857 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= -1.73D-03 DEPred=-1.33D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 1.46D-01 DXNew= 8.4853D-01 4.3863D-01 Trust test= 1.31D+00 RLast= 1.46D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05625 0.05626 0.06463 0.06464 Eigenvalues --- 0.12741 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16042 0.21339 0.31852 0.31861 0.34817 Eigenvalues --- 0.47688 0.47688 0.49011 RFO step: Lambda=-1.25473032D-04 EMin= 2.29999867D-03 Quartic linear search produced a step of 0.04248. Iteration 1 RMS(Cart)= 0.00438493 RMS(Int)= 0.00002947 Iteration 2 RMS(Cart)= 0.00000270 RMS(Int)= 0.00002935 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29734 -0.00142 0.00180 -0.00368 -0.00188 2.29546 R2 2.29736 -0.00143 0.00179 -0.00371 -0.00192 2.29544 R3 2.29735 -0.00141 0.00179 -0.00365 -0.00186 2.29549 R4 3.14092 0.00499 0.00276 0.02015 0.02291 3.16383 R5 1.94572 -0.00103 0.00044 -0.00192 -0.00148 1.94423 R6 1.94570 -0.00104 0.00044 -0.00194 -0.00150 1.94420 R7 1.94569 -0.00103 0.00044 -0.00192 -0.00148 1.94421 A1 1.97627 0.00010 0.00174 0.00052 0.00219 1.97846 A2 1.97621 0.00009 0.00174 0.00043 0.00210 1.97831 A3 1.83933 -0.00012 -0.00196 -0.00055 -0.00256 1.83677 A4 1.97630 0.00009 0.00174 0.00041 0.00208 1.97838 A5 1.83933 -0.00012 -0.00195 -0.00057 -0.00258 1.83675 A6 1.83920 -0.00011 -0.00195 -0.00051 -0.00252 1.83668 A7 1.91917 -0.00026 0.00018 -0.00172 -0.00154 1.91763 A8 1.91912 -0.00028 0.00018 -0.00178 -0.00160 1.91752 A9 1.91896 -0.00025 0.00018 -0.00165 -0.00147 1.91749 A10 1.90205 0.00027 -0.00019 0.00178 0.00159 1.90365 A11 1.90215 0.00026 -0.00018 0.00168 0.00149 1.90364 A12 1.90212 0.00027 -0.00018 0.00179 0.00160 1.90372 D1 -1.04719 0.00000 0.00001 0.00039 0.00040 -1.04679 D2 1.04722 0.00000 0.00001 0.00038 0.00039 1.04761 D3 3.14157 0.00000 0.00001 0.00043 0.00045 -3.14117 D4 1.04725 0.00000 0.00001 0.00045 0.00046 1.04772 D5 -3.14152 0.00000 0.00001 0.00044 0.00045 -3.14107 D6 -1.04717 0.00001 0.00001 0.00050 0.00051 -1.04666 D7 -3.14151 0.00000 0.00002 0.00040 0.00042 -3.14110 D8 -1.04711 0.00000 0.00002 0.00039 0.00041 -1.04670 D9 1.04725 0.00000 0.00001 0.00045 0.00046 1.04771 Item Value Threshold Converged? Maximum Force 0.004990 0.000450 NO RMS Force 0.001113 0.000300 NO Maximum Displacement 0.012517 0.001800 NO RMS Displacement 0.004384 0.001200 NO Predicted change in Energy=-6.537037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.655443 -5.057081 -0.000245 2 1 0 0.655248 -3.298804 -1.014837 3 1 0 0.655199 -3.299343 1.015135 4 5 0 0.336056 -3.885119 -0.000031 5 7 0 -1.338168 -3.885267 -0.000010 6 1 0 -1.687862 -4.369280 -0.837844 7 1 0 -1.687727 -4.368904 0.838078 8 1 0 -1.687840 -2.917681 -0.000243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.030009 0.000000 3 H 2.029936 2.029972 0.000000 4 B 1.214703 1.214694 1.214721 0.000000 5 N 2.312495 2.312471 2.312431 1.674224 0.000000 6 H 2.581805 2.582133 3.173048 2.243343 1.028844 7 H 2.582018 3.173001 2.581590 2.243250 1.028828 8 H 3.173012 2.581611 2.581954 2.243232 1.028831 6 7 8 6 H 0.000000 7 H 1.675923 0.000000 8 H 1.675923 1.675957 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 -1.254472 -0.892099 0.760090 2 1 0 -1.254432 1.104345 0.392466 3 1 0 -1.254391 -0.212273 -1.152624 4 5 0 -0.935191 0.000011 0.000022 5 7 0 0.739033 -0.000004 0.000000 6 1 0 1.088773 0.174776 0.951658 7 1 0 1.088632 -0.911584 -0.324484 8 1 0 1.088617 0.736805 -0.627215 --------------------------------------------------------------------- Rotational constants (GHZ): 72.3648190 17.3651284 17.3649845 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.2018394032 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) 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=1053846. SCF Done: E(RB3LYP) = -82.7665788349 A.U. after 8 cycles Convg = 0.4999D-08 -V/T = 2.0113 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 -0.000449316 0.001030750 -0.000001445 2 1 -0.000435235 -0.000510871 0.000892629 3 1 -0.000456423 -0.000512350 -0.000892713 4 5 0.003345353 -0.000002024 0.000000239 5 7 -0.003574847 -0.000008251 -0.000002020 6 1 0.000528343 0.000226397 0.000389664 7 1 0.000520438 0.000227429 -0.000393581 8 1 0.000521688 -0.000451080 0.000007226 ------------------------------------------------------------------- Cartesian Forces: Max 0.003574847 RMS 0.001102756 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002004379 RMS 0.000588403 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= -9.47D-05 DEPred=-6.54D-05 R= 1.45D+00 SS= 1.41D+00 RLast= 2.43D-02 DXNew= 8.4853D-01 7.2959D-02 Trust test= 1.45D+00 RLast= 2.43D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05641 0.05642 0.06489 0.06490 Eigenvalues --- 0.09138 0.15582 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.20186 0.30374 0.31853 0.31861 Eigenvalues --- 0.47167 0.47688 0.47688 RFO step: Lambda=-1.99636187D-05 EMin= 2.30020744D-03 Quartic linear search produced a step of 1.08568. Iteration 1 RMS(Cart)= 0.00399350 RMS(Int)= 0.00001945 Iteration 2 RMS(Cart)= 0.00001542 RMS(Int)= 0.00001254 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001254 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.29546 -0.00111 -0.00205 -0.00270 -0.00474 2.29071 R2 2.29544 -0.00111 -0.00208 -0.00264 -0.00472 2.29072 R3 2.29549 -0.00111 -0.00201 -0.00275 -0.00476 2.29073 R4 3.16383 0.00200 0.02487 -0.00028 0.02459 3.18842 R5 1.94423 -0.00060 -0.00161 -0.00050 -0.00211 1.94212 R6 1.94420 -0.00060 -0.00163 -0.00048 -0.00211 1.94210 R7 1.94421 -0.00060 -0.00161 -0.00049 -0.00209 1.94211 A1 1.97846 0.00018 0.00238 0.00203 0.00438 1.98284 A2 1.97831 0.00019 0.00228 0.00217 0.00443 1.98274 A3 1.83677 -0.00022 -0.00278 -0.00257 -0.00538 1.83139 A4 1.97838 0.00018 0.00226 0.00206 0.00429 1.98267 A5 1.83675 -0.00020 -0.00280 -0.00225 -0.00507 1.83168 A6 1.83668 -0.00023 -0.00273 -0.00273 -0.00549 1.83119 A7 1.91763 -0.00033 -0.00167 -0.00286 -0.00454 1.91309 A8 1.91752 -0.00032 -0.00174 -0.00279 -0.00454 1.91298 A9 1.91749 -0.00032 -0.00160 -0.00291 -0.00452 1.91297 A10 1.90365 0.00033 0.00173 0.00289 0.00461 1.90826 A11 1.90364 0.00033 0.00162 0.00302 0.00463 1.90827 A12 1.90372 0.00032 0.00174 0.00276 0.00449 1.90821 D1 -1.04679 0.00000 0.00043 0.00399 0.00442 -1.04236 D2 1.04761 0.00000 0.00043 0.00403 0.00445 1.05207 D3 -3.14117 0.00000 0.00048 0.00387 0.00436 -3.13681 D4 1.04772 0.00000 0.00050 0.00402 0.00452 1.05224 D5 -3.14107 0.00000 0.00049 0.00406 0.00455 -3.13652 D6 -1.04666 0.00000 0.00055 0.00391 0.00446 -1.04221 D7 -3.14110 0.00000 0.00045 0.00402 0.00447 -3.13663 D8 -1.04670 0.00000 0.00045 0.00405 0.00450 -1.04220 D9 1.04771 0.00000 0.00050 0.00390 0.00440 1.05211 Item Value Threshold Converged? Maximum Force 0.002004 0.000450 NO RMS Force 0.000588 0.000300 NO Maximum Displacement 0.013794 0.001800 NO RMS Displacement 0.003993 0.001200 NO Predicted change in Energy=-3.231242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.655799 -5.056350 -0.002395 2 1 0 0.655903 -3.297320 -1.013133 3 1 0 0.655455 -3.301523 1.015496 4 5 0 0.343356 -3.885118 -0.000103 5 7 0 -1.343882 -3.885281 -0.000003 6 1 0 -1.688837 -4.371790 -0.836984 7 1 0 -1.688628 -4.366923 0.839857 8 1 0 -1.688817 -2.917176 -0.002733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 2.028738 0.000000 3 H 2.028675 2.028633 0.000000 4 B 1.212192 1.212197 1.212201 0.000000 5 N 2.317355 2.317601 2.317188 1.687238 0.000000 6 H 2.581178 2.585212 3.173777 2.251006 1.027727 7 H 2.584770 3.174027 2.580824 2.250917 1.027713 8 H 3.173844 2.581304 2.584594 2.250921 1.027723 6 7 8 6 H 0.000000 7 H 1.676849 0.000000 8 H 1.676866 1.676819 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 -1.255091 -1.157706 0.177835 2 1 0 -1.255457 0.732961 0.913467 3 1 0 -1.254863 0.424708 -1.091609 4 5 0 -0.942774 -0.000015 0.000014 5 7 0 0.744464 0.000006 0.000032 6 1 0 1.089411 -0.355499 0.900504 7 1 0 1.089322 -0.602051 -0.758120 8 1 0 1.089295 0.957622 -0.142372 --------------------------------------------------------------------- Rotational constants (GHZ): 72.3876337 17.2007946 17.2006797 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1188006115 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) 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=1053846. SCF Done: E(RB3LYP) = -82.7666152622 A.U. after 8 cycles Convg = 0.9302D-08 -V/T = 2.0113 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 -0.000004509 0.000157356 0.000008011 2 1 -0.000015806 -0.000098155 0.000127903 3 1 0.000020742 -0.000076416 -0.000143515 4 5 -0.000478368 0.000010985 0.000033017 5 7 0.000249389 0.000003096 -0.000037993 6 1 0.000078436 0.000039552 0.000040689 7 1 0.000077757 0.000004826 -0.000037468 8 1 0.000072360 -0.000041244 0.000009356 ------------------------------------------------------------------- Cartesian Forces: Max 0.000478368 RMS 0.000128374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000477943 RMS 0.000112167 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= -3.64D-05 DEPred=-3.23D-05 R= 1.13D+00 SS= 1.41D+00 RLast= 3.36D-02 DXNew= 8.4853D-01 1.0089D-01 Trust test= 1.13D+00 RLast= 3.36D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05689 0.05690 0.06542 0.06545 Eigenvalues --- 0.08659 0.14956 0.16000 0.16000 0.16000 Eigenvalues --- 0.16008 0.20698 0.27922 0.31853 0.31861 Eigenvalues --- 0.46951 0.47688 0.47689 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.94426640D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89831 0.10169 Iteration 1 RMS(Cart)= 0.00184092 RMS(Int)= 0.00000195 Iteration 2 RMS(Cart)= 0.00000183 RMS(Int)= 0.00000079 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29071 -0.00015 0.00048 -0.00098 -0.00050 2.29021 R2 2.29072 -0.00016 0.00048 -0.00099 -0.00051 2.29021 R3 2.29073 -0.00015 0.00048 -0.00097 -0.00049 2.29024 R4 3.18842 -0.00048 -0.00250 -0.00131 -0.00381 3.18460 R5 1.94212 -0.00008 0.00021 -0.00032 -0.00010 1.94202 R6 1.94210 -0.00006 0.00021 -0.00028 -0.00007 1.94203 R7 1.94211 -0.00006 0.00021 -0.00029 -0.00008 1.94204 A1 1.98284 -0.00004 -0.00045 -0.00042 -0.00087 1.98197 A2 1.98274 -0.00005 -0.00045 -0.00037 -0.00082 1.98191 A3 1.83139 0.00005 0.00055 0.00039 0.00094 1.83234 A4 1.98267 -0.00004 -0.00044 -0.00032 -0.00075 1.98191 A5 1.83168 0.00002 0.00052 0.00026 0.00078 1.83246 A6 1.83119 0.00010 0.00056 0.00071 0.00127 1.83246 A7 1.91309 -0.00005 0.00046 -0.00052 -0.00006 1.91303 A8 1.91298 -0.00006 0.00046 -0.00056 -0.00010 1.91288 A9 1.91297 -0.00005 0.00046 -0.00046 0.00000 1.91298 A10 1.90826 0.00006 -0.00047 0.00050 0.00004 1.90829 A11 1.90827 0.00005 -0.00047 0.00051 0.00004 1.90831 A12 1.90821 0.00006 -0.00046 0.00054 0.00008 1.90830 D1 -1.04236 0.00000 -0.00045 -0.00302 -0.00347 -1.04584 D2 1.05207 0.00000 -0.00045 -0.00307 -0.00353 1.04854 D3 -3.13681 0.00000 -0.00044 -0.00304 -0.00349 -3.14030 D4 1.05224 -0.00001 -0.00046 -0.00320 -0.00366 1.04858 D5 -3.13652 -0.00002 -0.00046 -0.00325 -0.00371 -3.14023 D6 -1.04221 -0.00001 -0.00045 -0.00322 -0.00367 -1.04588 D7 -3.13663 -0.00001 -0.00045 -0.00311 -0.00356 -3.14019 D8 -1.04220 -0.00001 -0.00046 -0.00316 -0.00362 -1.04582 D9 1.05211 -0.00001 -0.00045 -0.00313 -0.00358 1.04853 Item Value Threshold Converged? Maximum Force 0.000478 0.000450 NO RMS Force 0.000112 0.000300 YES Maximum Displacement 0.003782 0.001800 NO RMS Displacement 0.001841 0.001200 NO Predicted change in Energy=-1.324840D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.655396 -5.055771 -0.000677 2 1 0 0.655373 -3.299110 -1.013486 3 1 0 0.655351 -3.300335 1.014206 4 5 0 0.341910 -3.885088 -0.000007 5 7 0 -1.343310 -3.885263 -0.000030 6 1 0 -1.688126 -4.369993 -0.838034 7 1 0 -1.688004 -4.368723 0.838763 8 1 0 -1.688241 -2.917197 -0.000731 --------------------------------------------------------------------- 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 2.316229 2.316334 2.316347 1.685220 0.000000 6 H 2.581386 2.582550 3.172830 2.249104 1.027673 7 H 2.582289 3.172745 2.581384 2.248996 1.027678 8 H 3.172717 2.581483 2.582502 2.249072 1.027682 6 7 8 6 H 0.000000 7 H 1.676798 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 -1.102034 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 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4306204 17.2304347 17.2303883 Standard basis: 3-21G (6D, 7F) There are 30 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. 30 basis functions, 48 primitive gaussians, 30 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1400939221 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 30 RedAO= T NBF= 30 NBsUse= 30 1.00D-06 NBFU= 30 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) 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=1053846. SCF Done: E(RB3LYP) = -82.7666168793 A.U. after 8 cycles Convg = 0.1611D-08 -V/T = 2.0113 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 0.000004685 0.000015146 0.000008409 2 1 -0.000012180 -0.000009844 0.000010896 3 1 -0.000023197 -0.000002887 -0.000011619 4 5 -0.000028415 -0.000011948 -0.000010186 5 7 -0.000009676 0.000020773 0.000015038 6 1 0.000022374 0.000004910 -0.000002587 7 1 0.000021996 0.000002809 -0.000010505 8 1 0.000024414 -0.000018960 0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028415 RMS 0.000014807 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000059109 RMS 0.000018011 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= -1.62D-06 DEPred=-1.32D-06 R= 1.22D+00 SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5026D-02 Trust test= 1.22D+00 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.05690 0.05692 0.06532 0.06543 Eigenvalues --- 0.08736 0.14387 0.15986 0.16000 0.16000 Eigenvalues --- 0.16312 0.20004 0.27605 0.31854 0.31863 Eigenvalues --- 0.46738 0.47688 0.47711 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.22182663D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15428 -0.14637 -0.00791 Iteration 1 RMS(Cart)= 0.00065964 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.29021 -0.00001 -0.00011 0.00005 -0.00006 2.29015 R2 2.29021 -0.00002 -0.00012 0.00004 -0.00008 2.29013 R3 2.29024 -0.00002 -0.00011 0.00003 -0.00008 2.29016 R4 3.18460 -0.00006 -0.00039 -0.00005 -0.00044 3.18416 R5 1.94202 -0.00001 -0.00003 0.00001 -0.00002 1.94200 R6 1.94203 -0.00002 -0.00003 -0.00002 -0.00004 1.94199 R7 1.94204 -0.00003 -0.00003 -0.00004 -0.00006 1.94197 A1 1.98197 0.00000 -0.00010 0.00010 0.00000 1.98198 A2 1.98191 0.00000 -0.00009 0.00006 -0.00003 1.98188 A3 1.83234 0.00002 0.00010 0.00013 0.00023 1.83256 A4 1.98191 0.00001 -0.00008 0.00009 0.00000 1.98192 A5 1.83246 -0.00001 0.00008 -0.00010 -0.00002 1.83244 A6 1.83246 -0.00003 0.00015 -0.00033 -0.00017 1.83229 A7 1.91303 -0.00002 -0.00004 -0.00007 -0.00012 1.91291 A8 1.91288 -0.00002 -0.00005 -0.00004 -0.00009 1.91279 A9 1.91298 -0.00002 -0.00004 -0.00008 -0.00011 1.91286 A10 1.90829 0.00002 0.00004 0.00009 0.00013 1.90843 A11 1.90831 0.00002 0.00004 0.00004 0.00009 1.90840 A12 1.90830 0.00002 0.00005 0.00006 0.00010 1.90840 D1 -1.04584 -0.00001 -0.00050 -0.00093 -0.00143 -1.04727 D2 1.04854 0.00000 -0.00051 -0.00088 -0.00139 1.04715 D3 -3.14030 0.00000 -0.00050 -0.00089 -0.00139 3.14150 D4 1.04858 0.00000 -0.00053 -0.00080 -0.00133 1.04725 D5 -3.14023 0.00000 -0.00054 -0.00076 -0.00129 -3.14152 D6 -1.04588 0.00000 -0.00053 -0.00076 -0.00129 -1.04717 D7 -3.14019 -0.00001 -0.00051 -0.00090 -0.00141 3.14158 D8 -1.04582 0.00000 -0.00052 -0.00086 -0.00138 -1.04720 D9 1.04853 0.00000 -0.00052 -0.00086 -0.00138 1.04716 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001505 0.001800 YES RMS Displacement 0.000660 0.001200 YES Predicted change in Energy=-4.236577D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 1.2119 -DE/DX = 0.0 ! ! R2 R(2,4) 1.2119 -DE/DX = 0.0 ! ! R3 R(3,4) 1.2119 -DE/DX = 0.0 ! ! R4 R(4,5) 1.6852 -DE/DX = -0.0001 ! ! R5 R(5,6) 1.0277 -DE/DX = 0.0 ! ! R6 R(5,7) 1.0277 -DE/DX = 0.0 ! ! R7 R(5,8) 1.0277 -DE/DX = 0.0 ! ! A1 A(1,4,2) 113.5586 -DE/DX = 0.0 ! ! A2 A(1,4,3) 113.5554 -DE/DX = 0.0 ! ! A3 A(1,4,5) 104.9851 -DE/DX = 0.0 ! ! A4 A(2,4,3) 113.5553 -DE/DX = 0.0 ! ! A5 A(2,4,5) 104.9922 -DE/DX = 0.0 ! ! A6 A(3,4,5) 104.9923 -DE/DX = 0.0 ! ! A7 A(4,5,6) 109.6085 -DE/DX = 0.0 ! ! A8 A(4,5,7) 109.5997 -DE/DX = 0.0 ! ! A9 A(4,5,8) 109.6055 -DE/DX = 0.0 ! ! A10 A(6,5,7) 109.3372 -DE/DX = 0.0 ! ! A11 A(6,5,8) 109.3381 -DE/DX = 0.0 ! ! A12 A(7,5,8) 109.3374 -DE/DX = 0.0 ! ! D1 D(1,4,5,6) -59.9221 -DE/DX = 0.0 ! ! D2 D(1,4,5,7) 60.0769 -DE/DX = 0.0 ! ! D3 D(1,4,5,8) 180.0742 -DE/DX = 0.0 ! ! D4 D(2,4,5,6) 60.0792 -DE/DX = 0.0 ! ! D5 D(2,4,5,7) -179.9218 -DE/DX = 0.0 ! ! D6 D(2,4,5,8) -59.9244 -DE/DX = 0.0 ! ! D7 D(3,4,5,6) 180.0802 -DE/DX = 0.0 ! ! D8 D(3,4,5,7) -59.9208 -DE/DX = 0.0 ! ! D9 D(3,4,5,8) 60.0765 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.655396 -5.055771 -0.000677 2 1 0 0.655373 -3.299110 -1.013486 3 1 0 0.655351 -3.300335 1.014206 4 5 0 0.341910 -3.885088 -0.000007 5 7 0 -1.343310 -3.885263 -0.000030 6 1 0 -1.688126 -4.369993 -0.838034 7 1 0 -1.688004 -4.368723 0.838763 8 1 0 -1.688241 -2.917197 -0.000731 --------------------------------------------------------------------- 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 2.316229 2.316334 2.316347 1.685220 0.000000 6 H 2.581386 2.582550 3.172830 2.249104 1.027673 7 H 2.582289 3.172745 2.581384 2.248996 1.027678 8 H 3.172717 2.581483 2.582502 2.249072 1.027682 6 7 8 6 H 0.000000 7 H 1.676798 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 -1.102034 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 --------------------------------------------------------------------- Rotational constants (GHZ): 72.4306204 17.2304347 17.2303883 ********************************************************************** 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -14.33644 -6.62754 -0.94741 -0.55195 -0.55194 Alpha occ. eigenvalues -- -0.49993 -0.34468 -0.26566 -0.26565 Alpha virt. eigenvalues -- 0.04580 0.12403 0.12403 0.18616 0.23806 Alpha virt. eigenvalues -- 0.23807 0.31685 0.48410 0.48411 0.52798 Alpha virt. eigenvalues -- 0.83457 0.91387 0.91388 0.94511 1.12217 Alpha virt. eigenvalues -- 1.12217 1.21405 1.24846 1.24847 1.28688 Alpha virt. eigenvalues -- 2.40471 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.674845 -0.021569 -0.021575 0.417585 -0.022113 -0.001836 2 H -0.021569 0.674816 -0.021575 0.417591 -0.022107 -0.001823 3 H -0.021575 -0.021575 0.674829 0.417587 -0.022105 0.002243 4 B 0.417585 0.417591 0.417587 3.903343 0.162081 -0.025009 5 N -0.022113 -0.022107 -0.022105 0.162081 6.681813 0.310241 6 H -0.001836 -0.001823 0.002243 -0.025009 0.310241 0.418558 7 H -0.001824 0.002243 -0.001836 -0.025018 0.310238 -0.022632 8 H 0.002244 -0.001835 -0.001823 -0.025012 0.310235 -0.022632 7 8 1 H -0.001824 0.002244 2 H 0.002243 -0.001835 3 H -0.001836 -0.001823 4 B -0.025018 -0.025012 5 N 0.310238 0.310235 6 H -0.022632 -0.022632 7 H 0.418564 -0.022631 8 H -0.022631 0.418568 Mulliken atomic charges: 1 1 H -0.025757 2 H -0.025741 3 H -0.025745 4 B -0.243147 5 N -0.708284 6 H 0.342890 7 H 0.342896 8 H 0.342887 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B -0.320390 5 N 0.320390 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 119.4779 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 5.8438 Y= 0.0000 Z= -0.0002 Tot= 5.8438 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.3143 YY= -15.7400 ZZ= -15.7400 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3829 YY= 0.1915 ZZ= 0.1915 XY= 0.0000 XZ= 0.0001 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 19.7829 YYY= 0.7802 ZZZ= 1.2973 XYY= 8.4957 XXY= 0.0002 XXZ= 0.0003 XZZ= 8.4958 YZZ= -0.7799 YYZ= -1.2979 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -109.7206 YYYY= -34.3977 ZZZZ= -34.3974 XXXY= 0.0004 XXXZ= 0.0007 YYYX= 0.4857 YYYZ= 0.0001 ZZZX= 0.8044 ZZZY= 0.0001 XXYY= -23.8356 XXZZ= -23.8352 YYZZ= -11.4657 XXYZ= -0.0002 YYXZ= -0.8042 ZZXY= -0.4859 N-N= 4.014009392206D+01 E-N=-2.712159768230D+02 KE= 8.184213080186D+01 1|1|UNPC-CHWS-137|FOpt|RB3LYP|3-21G|B1H6N1|PGC09|18-Jan-2013|0||# opt b3lyp/3-21g geom=connectivity||Title Card Required||0,1|H,0.6553958857 ,-5.055770949,-0.0006767369|H,0.6553730355,-3.2991098918,-1.0134863077 |H,0.6553514387,-3.3003354775,1.0142055219|B,0.341909529,-3.8850881156 ,-0.0000065792|N,-1.3433104269,-3.8852625742,-0.0000302425|H,-1.688126 2365,-4.3699932722,-0.8380343838|H,-1.6880035686,-4.3687229049,0.83876 30079|H,-1.6882407669,-2.9171965446,-0.0007312796||Version=EM64W-G09Re vC.01|State=1-A|HF=-82.7666169|RMSD=1.611e-009|RMSF=1.481e-005|Dipole= -2.2991313,-0.0002163,0.0000129|Quadrupole=-0.2846835,0.1423303,0.1423 531,0.0000057,0.0000584,-0.0000094|PG=C01 [X(B1H6N1)]||@ Make no judgements where you have no compassion. -- Anne McCaffrey Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Jan 18 13:41:54 2013.