Entering Link 1 = C:\G09W\l1.exe PID= 4080. 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 19-Nov-2012 ****************************************** %chk=\\ic.ac.uk\homes\cjl10\3rdyearlab\NH3\NH3BH3optCLu.chk ----------------------------------------------- # opt b3lyp/6-31g(d,p) geom=connectivity nosymm ----------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/30=1/1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------- NH3BH3 opt ---------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: H -1.19917 1.40545 0.13318 H -1.19939 -0.16182 -0.77174 H -1.19945 -0.16187 1.03804 B 0.84594 0.36052 0.13318 H 1.23928 -0.20298 1.09243 H 1.23928 -0.18846 -0.83445 H 1.23928 1.473 0.14156 N -0.80406 0.36052 0.13318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.1171 estimate D2E/DX2 ! ! R2 R(2,8) 1.1171 estimate D2E/DX2 ! ! R3 R(3,8) 1.1171 estimate D2E/DX2 ! ! R4 R(4,5) 1.18 estimate D2E/DX2 ! ! R5 R(4,6) 1.18 estimate D2E/DX2 ! ! R6 R(4,7) 1.18 estimate D2E/DX2 ! ! R7 R(4,8) 1.65 estimate D2E/DX2 ! ! A1 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A2 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A3 A(5,4,8) 109.4712 estimate D2E/DX2 ! ! A4 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A5 A(6,4,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,4,8) 109.4712 estimate D2E/DX2 ! ! A7 A(1,8,2) 108.191 estimate D2E/DX2 ! ! A8 A(1,8,3) 108.1922 estimate D2E/DX2 ! ! A9 A(1,8,4) 110.7128 estimate D2E/DX2 ! ! A10 A(2,8,3) 108.193 estimate D2E/DX2 ! ! A11 A(2,8,4) 110.7248 estimate D2E/DX2 ! ! A12 A(3,8,4) 110.7282 estimate D2E/DX2 ! ! D1 D(5,4,8,1) 120.4318 estimate D2E/DX2 ! ! D2 D(5,4,8,2) -119.5737 estimate D2E/DX2 ! ! D3 D(5,4,8,3) 0.4335 estimate D2E/DX2 ! ! D4 D(6,4,8,1) -119.5682 estimate D2E/DX2 ! ! D5 D(6,4,8,2) 0.4263 estimate D2E/DX2 ! ! D6 D(6,4,8,3) 120.4335 estimate D2E/DX2 ! ! D7 D(7,4,8,1) 0.4318 estimate D2E/DX2 ! ! D8 D(7,4,8,2) 120.4263 estimate D2E/DX2 ! ! D9 D(7,4,8,3) -119.5665 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 -1.199172 1.405452 0.133179 2 1 0 -1.199394 -0.161821 -0.771743 3 1 0 -1.199453 -0.161866 1.038042 4 5 0 0.845942 0.360521 0.133179 5 1 0 1.239275 -0.202981 1.092425 6 1 0 1.239275 -0.188459 -0.834452 7 1 0 1.239275 1.473004 0.141563 8 7 0 -0.804058 0.360521 0.133179 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.809759 0.000000 3 H 1.809769 1.809785 0.000000 4 B 2.296600 2.296764 2.296803 0.000000 5 H 3.074612 3.069841 2.439681 1.180000 0.000000 6 H 3.069672 2.439621 3.074790 1.180000 1.926932 7 H 2.439397 3.074718 3.069832 1.180000 1.926932 8 N 1.117137 1.117146 1.117140 1.650000 2.326564 6 7 8 6 H 0.000000 7 H 1.926932 0.000000 8 N 2.326564 2.326564 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 71.7559915 17.2259348 17.2259025 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 39.5170719574 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. Symmetry not 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1983661971 A.U. after 11 cycles Convg = 0.9980D-08 -V/T = 2.0140 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.43668 -6.65805 -0.91195 -0.52021 -0.52020 Alpha occ. eigenvalues -- -0.49718 -0.35602 -0.25621 -0.25621 Alpha virt. eigenvalues -- -0.00223 0.06476 0.06476 0.19838 0.23609 Alpha virt. eigenvalues -- 0.23610 0.26529 0.45365 0.45367 0.48249 Alpha virt. eigenvalues -- 0.67093 0.69553 0.69554 0.71781 0.78379 Alpha virt. eigenvalues -- 0.78380 0.83982 0.93587 0.93587 1.04915 Alpha virt. eigenvalues -- 1.17330 1.17333 1.43194 1.56095 1.56100 Alpha virt. eigenvalues -- 1.64662 1.81932 1.81933 1.95646 2.03060 Alpha virt. eigenvalues -- 2.03062 2.10629 2.19699 2.19699 2.28122 Alpha virt. eigenvalues -- 2.46781 2.46784 2.57159 2.57435 2.63374 Alpha virt. eigenvalues -- 2.63376 2.81316 2.81317 2.92551 3.14024 Alpha virt. eigenvalues -- 3.22743 3.22744 3.33446 3.33446 3.62615 Alpha virt. eigenvalues -- 4.04452 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.429122 -0.017978 -0.017978 -0.018553 0.002221 0.002191 2 H -0.017978 0.429127 -0.017981 -0.018550 0.002191 -0.004886 3 H -0.017978 -0.017981 0.429125 -0.018548 -0.004886 0.002221 4 B -0.018553 -0.018550 -0.018548 3.618437 0.422761 0.422760 5 H 0.002221 0.002191 -0.004886 0.422761 0.752349 -0.021543 6 H 0.002191 -0.004886 0.002221 0.422760 -0.021543 0.752353 7 H -0.004885 0.002221 0.002191 0.422753 -0.021551 -0.021551 8 N 0.317170 0.317168 0.317169 0.172671 -0.024464 -0.024464 7 8 1 H -0.004885 0.317170 2 H 0.002221 0.317168 3 H 0.002191 0.317169 4 B 0.422753 0.172671 5 H -0.021551 -0.024464 6 H -0.021551 -0.024464 7 H 0.752386 -0.024467 8 N -0.024467 6.550300 Mulliken atomic charges: 1 1 H 0.308692 2 H 0.308687 3 H 0.308687 4 B -0.003729 5 H -0.107077 6 H -0.107080 7 H -0.107097 8 N -0.601083 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B -0.324983 8 N 0.324983 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 129.4894 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.8532 Y= 0.0002 Z= -0.0001 Tot= 5.8532 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4738 YY= -15.2875 ZZ= -15.2876 XY= -2.1101 XZ= -0.7795 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1242 YY= 0.0621 ZZ= 0.0620 XY= -2.1101 XZ= -0.7795 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -14.7360 YYY= -15.4899 ZZZ= -6.0972 XYY= -8.0899 XXY= -5.5796 XXZ= -2.0606 XZZ= -7.4336 YZZ= -6.5560 YYZ= -2.0468 XYZ= -0.2809 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -105.9509 YYYY= -43.9680 ZZZZ= -35.1740 XXXY= -5.3110 XXXZ= -1.9629 YYYX= -10.4494 YYYZ= -2.0746 ZZZX= -2.9333 ZZZY= -2.6154 XXYY= -24.3141 XXZZ= -22.5752 YYZZ= -14.1986 XXYZ= -0.7432 YYXZ= -1.0863 ZZXY= -0.4322 N-N= 3.951707195737D+01 E-N=-2.710084691119D+02 KE= 8.205362497052D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.017984703 -0.059989539 -0.000019674 2 1 0.017978027 0.029967094 0.051965029 3 1 0.017982735 0.030003810 -0.051939210 4 5 0.009585902 -0.000005538 0.000000474 5 1 -0.002624899 -0.008240799 0.013990578 6 1 -0.002626321 -0.007996613 -0.014132015 7 1 -0.002641643 0.016234397 0.000142160 8 7 -0.055638503 0.000027188 -0.000007343 ------------------------------------------------------------------- Cartesian Forces: Max 0.059989539 RMS 0.025628976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.062473759 RMS 0.021483531 Search for a local minimum. Step number 1 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.05483 0.05484 0.05715 0.05715 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.20635 0.26185 0.26185 0.26185 Eigenvalues --- 0.31855 0.31856 0.31856 RFO step: Lambda=-3.79119339D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.888 Iteration 1 RMS(Cart)= 0.06036517 RMS(Int)= 0.00132709 Iteration 2 RMS(Cart)= 0.00174778 RMS(Int)= 0.00042225 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00042225 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042225 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.11108 -0.06247 0.00000 -0.15561 -0.15561 1.95547 R2 2.11110 -0.06247 0.00000 -0.15560 -0.15560 1.95551 R3 2.11109 -0.06246 0.00000 -0.15559 -0.15559 1.95550 R4 2.22988 0.01443 0.00000 0.04275 0.04275 2.27263 R5 2.22988 0.01443 0.00000 0.04275 0.04275 2.27263 R6 2.22988 0.01443 0.00000 0.04273 0.04273 2.27261 R7 3.11805 0.00169 0.00000 0.00615 0.00615 3.12420 A1 1.91063 0.00879 0.00000 0.03947 0.03854 1.94917 A2 1.91063 0.00880 0.00000 0.03948 0.03854 1.94918 A3 1.91063 -0.00879 0.00000 -0.03942 -0.04027 1.87036 A4 1.91063 0.00880 0.00000 0.03949 0.03855 1.94919 A5 1.91063 -0.00879 0.00000 -0.03943 -0.04028 1.87035 A6 1.91063 -0.00882 0.00000 -0.03958 -0.04044 1.87020 A7 1.88829 -0.00464 0.00000 -0.02083 -0.02101 1.86728 A8 1.88831 -0.00464 0.00000 -0.02083 -0.02101 1.86730 A9 1.93230 0.00443 0.00000 0.01987 0.01968 1.95198 A10 1.88832 -0.00466 0.00000 -0.02089 -0.02107 1.86725 A11 1.93251 0.00446 0.00000 0.01999 0.01980 1.95231 A12 1.93257 0.00445 0.00000 0.01998 0.01978 1.95235 D1 2.10193 0.00001 0.00000 0.00026 0.00026 2.10219 D2 -2.08695 0.00001 0.00000 0.00027 0.00027 -2.08669 D3 0.00757 0.00001 0.00000 0.00027 0.00027 0.00784 D4 -2.08686 0.00002 0.00000 0.00032 0.00031 -2.08654 D5 0.00744 0.00002 0.00000 0.00032 0.00032 0.00776 D6 2.10196 0.00002 0.00000 0.00032 0.00032 2.10228 D7 0.00754 0.00001 0.00000 0.00029 0.00029 0.00783 D8 2.10184 0.00001 0.00000 0.00030 0.00030 2.10213 D9 -2.08683 0.00001 0.00000 0.00030 0.00030 -2.08653 Item Value Threshold Converged? Maximum Force 0.062474 0.000450 NO RMS Force 0.021484 0.000300 NO Maximum Displacement 0.159514 0.001800 NO RMS Displacement 0.060594 0.001200 NO Predicted change in Energy=-2.042274D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.179985 1.321041 0.133018 2 1 0 -1.180324 -0.119740 -0.698532 3 1 0 -1.180366 -0.119509 0.964990 4 5 0 0.858224 0.360495 0.133179 5 1 0 1.213114 -0.221627 1.123880 6 1 0 1.213111 -0.206373 -0.866330 7 1 0 1.212948 1.509569 0.141991 8 7 0 -0.795032 0.360517 0.133173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.663528 0.000000 3 H 1.663539 1.663522 0.000000 4 B 2.253208 2.253452 2.253478 0.000000 5 H 3.014723 3.010002 2.400921 1.202623 0.000000 6 H 3.009751 2.400873 3.014965 1.202623 1.990269 7 H 2.400365 3.014776 3.009846 1.202613 1.990263 8 N 1.034792 1.034809 1.034807 1.653257 2.313665 6 7 8 6 H 0.000000 7 H 1.990268 0.000000 8 N 2.313658 2.313522 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.5271063 17.4689515 17.4689400 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3351383465 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. 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. Symmetry not 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2200383576 A.U. after 11 cycles Convg = 0.1137D-08 -V/T = 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.005417355 -0.012283100 -0.000018620 2 1 0.005425213 0.006124590 0.010647344 3 1 0.005426596 0.006158446 -0.010625664 4 5 0.011882296 -0.000001512 -0.000000396 5 1 -0.002213842 -0.002063659 0.003483782 6 1 -0.002214577 -0.001979219 -0.003532497 7 1 -0.002213086 0.004044024 0.000049273 8 7 -0.021509955 0.000000430 -0.000003221 ------------------------------------------------------------------- Cartesian Forces: Max 0.021509955 RMS 0.007096153 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.013419903 RMS 0.004973408 Search for a local minimum. Step number 2 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.17D-02 DEPred=-2.04D-02 R= 1.06D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9993D-01 Trust test= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05274 0.05276 0.06141 0.06142 Eigenvalues --- 0.15481 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16247 0.20471 0.26185 0.26185 0.26244 Eigenvalues --- 0.31855 0.31856 0.32113 RFO step: Lambda=-4.73057849D-04 EMin= 2.29999987D-03 Quartic linear search produced a step of 0.22170. Iteration 1 RMS(Cart)= 0.01640913 RMS(Int)= 0.00037583 Iteration 2 RMS(Cart)= 0.00027763 RMS(Int)= 0.00025967 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00025967 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.95547 -0.01342 -0.03450 -0.00039 -0.03489 1.92058 R2 1.95551 -0.01342 -0.03450 -0.00041 -0.03491 1.92060 R3 1.95550 -0.01342 -0.03449 -0.00041 -0.03490 1.92060 R4 2.27263 0.00322 0.00948 0.00012 0.00959 2.28222 R5 2.27263 0.00322 0.00948 0.00012 0.00959 2.28222 R6 2.27261 0.00321 0.00947 0.00010 0.00958 2.28219 R7 3.12420 0.00524 0.00136 0.02863 0.03000 3.15420 A1 1.94917 0.00375 0.00854 0.01282 0.02077 1.96994 A2 1.94918 0.00374 0.00855 0.01276 0.02071 1.96989 A3 1.87036 -0.00412 -0.00893 -0.01408 -0.02352 1.84684 A4 1.94919 0.00374 0.00855 0.01277 0.02072 1.96990 A5 1.87035 -0.00412 -0.00893 -0.01408 -0.02352 1.84683 A6 1.87020 -0.00411 -0.00896 -0.01398 -0.02346 1.84674 A7 1.86728 0.00045 -0.00466 0.01229 0.00757 1.87485 A8 1.86730 0.00045 -0.00466 0.01228 0.00756 1.87487 A9 1.95198 -0.00041 0.00436 -0.01130 -0.00700 1.94498 A10 1.86725 0.00045 -0.00467 0.01233 0.00760 1.87486 A11 1.95231 -0.00042 0.00439 -0.01137 -0.00705 1.94526 A12 1.95235 -0.00042 0.00439 -0.01138 -0.00706 1.94529 D1 2.10219 0.00001 0.00006 0.00250 0.00256 2.10475 D2 -2.08669 0.00001 0.00006 0.00251 0.00257 -2.08412 D3 0.00784 0.00001 0.00006 0.00251 0.00257 0.01040 D4 -2.08654 0.00001 0.00007 0.00250 0.00257 -2.08397 D5 0.00776 0.00001 0.00007 0.00251 0.00258 0.01034 D6 2.10228 0.00001 0.00007 0.00251 0.00258 2.10487 D7 0.00783 0.00001 0.00006 0.00251 0.00257 0.01040 D8 2.10213 0.00001 0.00007 0.00251 0.00258 2.10471 D9 -2.08653 0.00001 0.00007 0.00251 0.00258 -2.08395 Item Value Threshold Converged? Maximum Force 0.013420 0.000450 NO RMS Force 0.004973 0.000300 NO Maximum Displacement 0.027430 0.001800 NO RMS Displacement 0.016528 0.001200 NO Predicted change in Energy=-1.320718D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.169870 1.306525 0.131573 2 1 0 -1.170150 -0.113742 -0.685252 3 1 0 -1.170181 -0.111004 0.953157 4 5 0 0.870734 0.360500 0.133177 5 1 0 1.199885 -0.229197 1.134406 6 1 0 1.199885 -0.211677 -0.878163 7 1 0 1.199785 1.522446 0.143303 8 7 0 -0.798396 0.360520 0.133169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.638403 0.000000 3 H 1.638411 1.638412 0.000000 4 B 2.249229 2.249431 2.249449 0.000000 5 H 2.996640 2.990243 2.379923 1.207701 0.000000 6 H 2.990024 2.379890 2.996846 1.207699 2.012645 7 H 2.379501 2.996700 2.990111 1.207682 2.012595 8 N 1.016327 1.016336 1.016336 1.669130 2.311572 6 7 8 6 H 0.000000 7 H 2.012605 0.000000 8 N 2.311565 2.311472 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 74.4550823 17.3752754 17.3751944 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4248753920 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. 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. Symmetry not 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2212696310 A.U. after 9 cycles Convg = 0.7593D-08 -V/T = 2.0101 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000069666 0.001245027 -0.000029461 2 1 0.000077522 -0.000648009 -0.001062774 3 1 0.000078559 -0.000595571 0.001093336 4 5 0.006939867 -0.000003598 -0.000000656 5 1 -0.000875883 -0.000505802 0.000818082 6 1 -0.000876156 -0.000451819 -0.000848965 7 1 -0.000875879 0.000960287 0.000031104 8 7 -0.004537694 -0.000000515 -0.000000666 ------------------------------------------------------------------- Cartesian Forces: Max 0.006939867 RMS 0.001808487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004311948 RMS 0.001138594 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= -1.23D-03 DEPred=-1.32D-03 R= 9.32D-01 SS= 1.41D+00 RLast= 9.03D-02 DXNew= 8.4853D-01 2.7094D-01 Trust test= 9.32D-01 RLast= 9.03D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05348 0.05350 0.06386 0.06387 Eigenvalues --- 0.12847 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16278 0.19293 0.26185 0.26185 0.26231 Eigenvalues --- 0.31855 0.31856 0.48426 RFO step: Lambda=-1.86210266D-04 EMin= 2.29953925D-03 Quartic linear search produced a step of 0.11209. Iteration 1 RMS(Cart)= 0.00613759 RMS(Int)= 0.00009255 Iteration 2 RMS(Cart)= 0.00007849 RMS(Int)= 0.00006157 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006157 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92058 0.00113 -0.00391 0.00389 -0.00002 1.92056 R2 1.92060 0.00113 -0.00391 0.00388 -0.00003 1.92056 R3 1.92060 0.00113 -0.00391 0.00388 -0.00003 1.92056 R4 2.28222 0.00069 0.00108 0.00279 0.00386 2.28609 R5 2.28222 0.00069 0.00108 0.00278 0.00386 2.28608 R6 2.28219 0.00069 0.00107 0.00278 0.00385 2.28604 R7 3.15420 0.00431 0.00336 0.02145 0.02481 3.17901 A1 1.96994 0.00125 0.00233 0.00770 0.00988 1.97982 A2 1.96989 0.00124 0.00232 0.00768 0.00985 1.97974 A3 1.84684 -0.00146 -0.00264 -0.00901 -0.01176 1.83508 A4 1.96990 0.00124 0.00232 0.00768 0.00986 1.97976 A5 1.84683 -0.00146 -0.00264 -0.00900 -0.01176 1.83508 A6 1.84674 -0.00146 -0.00263 -0.00899 -0.01174 1.83500 A7 1.87485 0.00050 0.00085 0.00299 0.00383 1.87868 A8 1.87487 0.00050 0.00085 0.00298 0.00382 1.87869 A9 1.94498 -0.00046 -0.00078 -0.00274 -0.00353 1.94145 A10 1.87486 0.00051 0.00085 0.00300 0.00384 1.87870 A11 1.94526 -0.00047 -0.00079 -0.00281 -0.00361 1.94165 A12 1.94529 -0.00047 -0.00079 -0.00282 -0.00362 1.94166 D1 2.10475 0.00002 0.00029 0.00538 0.00567 2.11042 D2 -2.08412 0.00002 0.00029 0.00540 0.00569 -2.07843 D3 0.01040 0.00002 0.00029 0.00537 0.00566 0.01607 D4 -2.08397 0.00002 0.00029 0.00539 0.00568 -2.07829 D5 0.01034 0.00002 0.00029 0.00541 0.00570 0.01604 D6 2.10487 0.00002 0.00029 0.00539 0.00568 2.11054 D7 0.01040 0.00002 0.00029 0.00539 0.00568 0.01608 D8 2.10471 0.00002 0.00029 0.00541 0.00570 2.11041 D9 -2.08395 0.00002 0.00029 0.00538 0.00567 -2.07828 Item Value Threshold Converged? Maximum Force 0.004312 0.000450 NO RMS Force 0.001139 0.000300 NO Maximum Displacement 0.019312 0.001800 NO RMS Displacement 0.006148 0.001200 NO Predicted change in Energy=-1.095256D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.169424 1.307828 0.128332 2 1 0 -1.169639 -0.117202 -0.684762 3 1 0 -1.169659 -0.108845 0.955909 4 5 0 0.880954 0.360498 0.133176 5 1 0 1.196940 -0.234390 1.138035 6 1 0 1.196949 -0.212216 -0.884479 7 1 0 1.196879 1.528167 0.145992 8 7 0 -0.801307 0.360532 0.133166 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.640680 0.000000 3 H 1.640685 1.640692 0.000000 4 B 2.258651 2.258794 2.258802 0.000000 5 H 2.999603 2.989485 2.376915 1.209745 0.000000 6 H 2.989321 2.376900 2.999758 1.209742 2.022636 7 H 2.376605 2.999633 2.989360 1.209721 2.022563 8 N 1.016318 1.016319 1.016319 1.682261 2.314452 6 7 8 6 H 0.000000 7 H 2.022574 0.000000 8 N 2.314448 2.314365 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.9312401 17.2168262 17.2167046 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3018945988 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. 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=2651068. SCF Done: E(RB3LYP) = -83.2214175302 A.U. after 7 cycles Convg = 0.5121D-08 -V/T = 2.0103 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000139133 0.000926752 -0.000046410 2 1 -0.000134288 -0.000506190 -0.000781244 3 1 -0.000133707 -0.000424606 0.000829282 4 5 0.003463919 -0.000002436 -0.000000780 5 1 -0.000277682 0.000134016 -0.000292270 6 1 -0.000278140 0.000187454 0.000261606 7 1 -0.000277175 -0.000318644 0.000030691 8 7 -0.002223794 0.000003654 -0.000000875 ------------------------------------------------------------------- Cartesian Forces: Max 0.003463919 RMS 0.000915960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002630922 RMS 0.000610126 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= -1.48D-04 DEPred=-1.10D-04 R= 1.35D+00 SS= 1.41D+00 RLast= 4.17D-02 DXNew= 8.4853D-01 1.2513D-01 Trust test= 1.35D+00 RLast= 4.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.05386 0.05388 0.06506 0.06507 Eigenvalues --- 0.08451 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16128 0.18883 0.26185 0.26185 0.28094 Eigenvalues --- 0.31855 0.31856 0.46144 RFO step: Lambda=-3.61201349D-05 EMin= 2.26792907D-03 Quartic linear search produced a step of 0.62060. Iteration 1 RMS(Cart)= 0.00951336 RMS(Int)= 0.00006617 Iteration 2 RMS(Cart)= 0.00005264 RMS(Int)= 0.00003948 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92056 0.00091 -0.00001 0.00096 0.00094 1.92151 R2 1.92056 0.00092 -0.00002 0.00096 0.00094 1.92151 R3 1.92056 0.00092 -0.00002 0.00097 0.00095 1.92151 R4 2.28609 -0.00038 0.00240 -0.00306 -0.00067 2.28542 R5 2.28608 -0.00038 0.00240 -0.00307 -0.00067 2.28541 R6 2.28604 -0.00038 0.00239 -0.00306 -0.00066 2.28538 R7 3.17901 0.00263 0.01540 0.01024 0.02563 3.20465 A1 1.97982 0.00021 0.00613 -0.00100 0.00504 1.98486 A2 1.97974 0.00021 0.00611 -0.00099 0.00503 1.98476 A3 1.83508 -0.00025 -0.00730 0.00120 -0.00618 1.82890 A4 1.97976 0.00021 0.00612 -0.00099 0.00503 1.98479 A5 1.83508 -0.00025 -0.00730 0.00120 -0.00617 1.82890 A6 1.83500 -0.00025 -0.00729 0.00122 -0.00614 1.82885 A7 1.87868 0.00020 0.00237 0.00035 0.00271 1.88139 A8 1.87869 0.00020 0.00237 0.00034 0.00271 1.88139 A9 1.94145 -0.00018 -0.00219 -0.00028 -0.00248 1.93897 A10 1.87870 0.00020 0.00238 0.00034 0.00272 1.88142 A11 1.94165 -0.00019 -0.00224 -0.00034 -0.00259 1.93906 A12 1.94166 -0.00019 -0.00225 -0.00034 -0.00260 1.93906 D1 2.11042 0.00003 0.00352 0.01521 0.01873 2.12914 D2 -2.07843 0.00003 0.00353 0.01523 0.01876 -2.05968 D3 0.01607 0.00002 0.00351 0.01520 0.01871 0.03478 D4 -2.07829 0.00002 0.00353 0.01520 0.01872 -2.05957 D5 0.01604 0.00003 0.00354 0.01522 0.01876 0.03480 D6 2.11054 0.00002 0.00352 0.01519 0.01871 2.12926 D7 0.01608 0.00003 0.00352 0.01521 0.01873 0.03480 D8 2.11041 0.00003 0.00354 0.01523 0.01876 2.12917 D9 -2.07828 0.00002 0.00352 0.01520 0.01872 -2.05956 Item Value Threshold Converged? Maximum Force 0.002631 0.000450 NO RMS Force 0.000610 0.000300 NO Maximum Displacement 0.020262 0.001800 NO RMS Displacement 0.009515 0.001200 NO Predicted change in Energy=-4.223531D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.172129 1.309113 0.117610 2 1 0 -1.172260 -0.127138 -0.680519 3 1 0 -1.172268 -0.100203 0.962390 4 5 0 0.889630 0.360501 0.133174 5 1 0 1.198299 -0.242665 1.134944 6 1 0 1.198317 -0.205404 -0.890097 7 1 0 1.198300 1.529617 0.154705 8 7 0 -0.806196 0.360551 0.133162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.643115 0.000000 3 H 1.643115 1.643129 0.000000 4 B 2.269572 2.269643 2.269641 0.000000 5 H 3.010301 2.988110 2.381104 1.209392 0.000000 6 H 2.988017 2.381110 3.010389 1.209387 2.025384 7 H 2.380952 3.010314 2.988020 1.209369 2.025303 8 N 1.016818 1.016819 1.016819 1.695826 2.320654 6 7 8 6 H 0.000000 7 H 2.025317 0.000000 8 N 2.320654 2.320600 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.7236510 17.0313518 17.0312174 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1753489315 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. 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. Symmetry not 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2214690815 A.U. after 9 cycles Convg = 0.6832D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000080576 0.000305226 -0.000091433 2 1 -0.000077597 -0.000234739 -0.000217487 3 1 -0.000077541 -0.000073236 0.000311518 4 5 0.000487455 -0.000000323 -0.000001793 5 1 -0.000037739 0.000140538 -0.000371302 6 1 -0.000039112 0.000251620 0.000307403 7 1 -0.000037884 -0.000390357 0.000064422 8 7 -0.000137007 0.000001271 -0.000001329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487455 RMS 0.000209920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000387870 RMS 0.000184682 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= -5.16D-05 DEPred=-4.22D-05 R= 1.22D+00 SS= 1.41D+00 RLast= 6.36D-02 DXNew= 8.4853D-01 1.9095D-01 Trust test= 1.22D+00 RLast= 6.36D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00183 0.05414 0.05414 0.06569 0.06569 Eigenvalues --- 0.08987 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16113 0.18467 0.26185 0.26185 0.28104 Eigenvalues --- 0.31855 0.31856 0.41389 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.45870161D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.26438 -0.26438 Iteration 1 RMS(Cart)= 0.01443946 RMS(Int)= 0.00011792 Iteration 2 RMS(Cart)= 0.00012078 RMS(Int)= 0.00000435 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000435 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92151 0.00032 0.00025 0.00047 0.00072 1.92223 R2 1.92151 0.00031 0.00025 0.00047 0.00072 1.92223 R3 1.92151 0.00031 0.00025 0.00047 0.00072 1.92223 R4 2.28542 -0.00039 -0.00018 -0.00121 -0.00138 2.28403 R5 2.28541 -0.00039 -0.00018 -0.00121 -0.00139 2.28402 R6 2.28538 -0.00039 -0.00018 -0.00121 -0.00138 2.28399 R7 3.20465 0.00037 0.00678 0.00227 0.00905 3.21370 A1 1.98486 -0.00007 0.00133 0.00012 0.00145 1.98631 A2 1.98476 -0.00007 0.00133 0.00012 0.00144 1.98620 A3 1.82890 0.00009 -0.00163 -0.00016 -0.00180 1.82710 A4 1.98479 -0.00007 0.00133 0.00013 0.00145 1.98624 A5 1.82890 0.00009 -0.00163 -0.00016 -0.00180 1.82710 A6 1.82885 0.00009 -0.00162 -0.00014 -0.00177 1.82708 A7 1.88139 0.00004 0.00072 0.00032 0.00104 1.88243 A8 1.88139 0.00004 0.00072 0.00031 0.00102 1.88241 A9 1.93897 -0.00003 -0.00066 -0.00027 -0.00093 1.93804 A10 1.88142 0.00004 0.00072 0.00031 0.00102 1.88244 A11 1.93906 -0.00004 -0.00068 -0.00031 -0.00099 1.93807 A12 1.93906 -0.00003 -0.00069 -0.00031 -0.00100 1.93806 D1 2.12914 0.00005 0.00495 0.02655 0.03150 2.16065 D2 -2.05968 0.00005 0.00496 0.02657 0.03153 -2.02814 D3 0.03478 0.00005 0.00495 0.02655 0.03150 0.06628 D4 -2.05957 0.00005 0.00495 0.02654 0.03149 -2.02807 D5 0.03480 0.00005 0.00496 0.02656 0.03152 0.06632 D6 2.12926 0.00005 0.00495 0.02654 0.03149 2.16074 D7 0.03480 0.00005 0.00495 0.02655 0.03150 0.06631 D8 2.12917 0.00005 0.00496 0.02657 0.03153 2.16070 D9 -2.05956 0.00005 0.00495 0.02655 0.03150 -2.02806 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000185 0.000300 YES Maximum Displacement 0.034080 0.001800 NO RMS Displacement 0.014442 0.001200 NO Predicted change in Energy=-9.994784D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.173213 1.309357 0.099575 2 1 0 -1.173291 -0.142889 -0.671710 3 1 0 -1.173294 -0.084705 0.971617 4 5 0 0.892586 0.360505 0.133172 5 1 0 1.198957 -0.255071 1.127184 6 1 0 1.198976 -0.192485 -0.896957 7 1 0 1.199001 1.529097 0.169332 8 7 0 -0.808030 0.360563 0.133158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.644354 0.000000 3 H 1.644344 1.644357 0.000000 4 B 2.273538 2.273563 2.273558 0.000000 5 H 3.021689 2.979289 2.383443 1.208659 0.000000 6 H 2.979243 2.383453 3.021730 1.208652 2.025108 7 H 2.383391 3.021698 2.979229 1.208638 2.025028 8 N 1.017201 1.017199 1.017199 1.700616 2.322733 6 7 8 6 H 0.000000 7 H 2.025047 0.000000 8 N 2.322729 2.322704 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.6917486 16.9663038 16.9661798 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1324251315 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. 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. Symmetry not 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2214904894 A.U. after 9 cycles Convg = 0.1406D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000010546 -0.000083995 -0.000158765 2 1 -0.000008852 -0.000099893 0.000153599 3 1 -0.000009357 0.000180100 0.000009478 4 5 -0.000635583 0.000001338 -0.000003363 5 1 0.000064405 -0.000039186 -0.000189979 6 1 0.000062238 0.000184156 0.000061490 7 1 0.000063760 -0.000144158 0.000129777 8 7 0.000473935 0.000001638 -0.000002237 ------------------------------------------------------------------- Cartesian Forces: Max 0.000635583 RMS 0.000188444 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000445179 RMS 0.000125187 Search for a local minimum. Step number 6 out of a maximum of 38 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.14D-05 DEPred=-9.99D-06 R= 2.14D+00 SS= 1.41D+00 RLast= 9.51D-02 DXNew= 8.4853D-01 2.8533D-01 Trust test= 2.14D+00 RLast= 9.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- -0.25783 0.00023 0.05424 0.05424 0.06587 Eigenvalues --- 0.06587 0.14746 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16058 0.22271 0.26185 0.26185 Eigenvalues --- 0.31855 0.31856 0.37506 Use linear search instead of GDIIS. RFO step: Lambda=-2.57826099D-01 EMin=-2.57825449D-01 Mixed 1 eigenvectors in step. Raw Step.Grad= 2.45D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= 1.43D-04. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.06976900 RMS(Int)= 0.05212235 Iteration 2 RMS(Cart)= 0.05404657 RMS(Int)= 0.01429539 Iteration 3 RMS(Cart)= 0.02020449 RMS(Int)= 0.00054021 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00054021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92223 -0.00007 0.00000 -0.12757 -0.12757 1.79466 R2 1.92223 -0.00007 0.00000 -0.12704 -0.12704 1.79518 R3 1.92223 -0.00007 0.00000 -0.12687 -0.12687 1.79536 R4 2.28403 -0.00012 0.00000 0.14347 0.14347 2.42751 R5 2.28402 -0.00012 0.00000 0.14330 0.14330 2.42732 R6 2.28399 -0.00012 0.00000 0.14304 0.14304 2.42704 R7 3.21370 -0.00045 0.00000 -0.47446 -0.47446 2.73924 A1 1.98631 -0.00011 0.00000 -0.03039 -0.03138 1.95493 A2 1.98620 -0.00011 0.00000 -0.03041 -0.03139 1.95481 A3 1.82710 0.00013 0.00000 0.03782 0.03694 1.86403 A4 1.98624 -0.00011 0.00000 -0.03005 -0.03103 1.95521 A5 1.82710 0.00013 0.00000 0.03768 0.03680 1.86389 A6 1.82708 0.00014 0.00000 0.03749 0.03661 1.86369 A7 1.88243 -0.00003 0.00000 -0.04133 -0.04196 1.84047 A8 1.88241 -0.00004 0.00000 -0.04169 -0.04234 1.84008 A9 1.93804 0.00003 0.00000 0.03836 0.03764 1.97567 A10 1.88244 -0.00004 0.00000 -0.04197 -0.04265 1.83979 A11 1.93807 0.00003 0.00000 0.03976 0.03902 1.97709 A12 1.93806 0.00003 0.00000 0.04021 0.03946 1.97753 D1 2.16065 0.00010 0.00000 0.02956 0.02956 2.19020 D2 -2.02814 0.00010 0.00000 0.02947 0.02946 -1.99868 D3 0.06628 0.00010 0.00000 0.02981 0.02982 0.09610 D4 -2.02807 0.00010 0.00000 0.02952 0.02952 -1.99856 D5 0.06632 0.00010 0.00000 0.02943 0.02942 0.09574 D6 2.16074 0.00010 0.00000 0.02977 0.02978 2.19052 D7 0.06631 0.00010 0.00000 0.02971 0.02971 0.09602 D8 2.16070 0.00010 0.00000 0.02962 0.02961 2.19032 D9 -2.02806 0.00010 0.00000 0.02996 0.02997 -1.99809 Item Value Threshold Converged? Maximum Force 0.000445 0.000450 YES RMS Force 0.000125 0.000300 YES Maximum Displacement 0.276063 0.001800 NO RMS Displacement 0.118113 0.001200 NO Predicted change in Energy=-4.664954D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.077227 1.231992 0.085963 2 1 0 -1.078451 -0.116124 -0.597887 3 1 0 -1.078825 -0.034184 0.911436 4 5 0 0.746500 0.360558 0.133114 5 1 0 1.117918 -0.298131 1.171539 6 1 0 1.117636 -0.209295 -0.956573 7 1 0 1.117181 1.589156 0.184614 8 7 0 -0.703042 0.360400 0.133164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.511645 0.000000 3 H 1.511493 1.511546 0.000000 4 B 2.021782 2.022877 2.023219 0.000000 5 H 2.887631 2.826310 2.227779 1.284581 0.000000 6 H 2.825175 2.227136 2.888696 1.284482 2.129965 7 H 2.225472 2.888094 2.825941 1.284332 2.129759 8 N 0.949692 0.949970 0.950062 1.449542 2.197221 6 7 8 6 H 0.000000 7 H 2.129962 0.000000 8 N 2.197031 2.196747 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.5134694 21.3140967 21.3133909 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 43.2583323949 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. 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. Symmetry not 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=2650630. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1839936668 A.U. after 11 cycles Convg = 0.4923D-08 -V/T = 2.0042 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.025861147 0.070281326 -0.004406604 2 1 -0.025752104 -0.038728114 -0.058442159 3 1 -0.025704089 -0.031145729 0.062706489 4 5 0.111033172 -0.000113701 0.000047886 5 1 -0.002924013 0.012920936 -0.021133822 6 1 -0.002906147 0.011833057 0.021738531 7 1 -0.002876293 -0.024690813 -0.000636327 8 7 -0.025009379 -0.000356961 0.000126006 ------------------------------------------------------------------- Cartesian Forces: Max 0.111033172 RMS 0.036277026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.102326713 RMS 0.032321540 Search for a local minimum. Step number 7 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 4 5 7 6 ITU= 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.99548. Iteration 1 RMS(Cart)= 0.06921376 RMS(Int)= 0.05149705 Iteration 2 RMS(Cart)= 0.05278121 RMS(Int)= 0.01366635 Iteration 3 RMS(Cart)= 0.01932441 RMS(Int)= 0.00000243 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.79466 0.07491 0.12700 0.00000 0.12700 1.92165 R2 1.79518 0.07458 0.12647 0.00000 0.12647 1.92165 R3 1.79536 0.07447 0.12630 0.00000 0.12630 1.92165 R4 2.42751 -0.02456 -0.14282 0.00000 -0.14282 2.28468 R5 2.42732 -0.02453 -0.14265 0.00000 -0.14265 2.28467 R6 2.42704 -0.02447 -0.14239 0.00000 -0.14239 2.28464 R7 2.73924 0.10233 0.47232 0.00000 0.47232 3.21155 A1 1.95493 -0.00527 0.03124 0.00000 0.03124 1.98617 A2 1.95481 -0.00526 0.03125 0.00000 0.03125 1.98607 A3 1.86403 0.00588 -0.03677 0.00000 -0.03677 1.82727 A4 1.95521 -0.00528 0.03089 0.00000 0.03090 1.98611 A5 1.86389 0.00589 -0.03663 0.00000 -0.03662 1.82727 A6 1.86369 0.00589 -0.03644 0.00000 -0.03644 1.82725 A7 1.84047 0.00355 0.04177 0.00000 0.04178 1.88225 A8 1.84008 0.00359 0.04214 0.00000 0.04215 1.88223 A9 1.97567 -0.00309 -0.03747 0.00000 -0.03746 1.93821 A10 1.83979 0.00364 0.04246 0.00000 0.04246 1.88225 A11 1.97709 -0.00321 -0.03884 0.00000 -0.03884 1.93825 A12 1.97753 -0.00325 -0.03928 0.00000 -0.03928 1.93825 D1 2.19020 0.00032 -0.02942 0.00000 -0.02942 2.16078 D2 -1.99868 0.00032 -0.02933 0.00000 -0.02933 -2.02801 D3 0.09610 0.00031 -0.02968 0.00000 -0.02968 0.06642 D4 -1.99856 0.00032 -0.02939 0.00000 -0.02939 -2.02794 D5 0.09574 0.00032 -0.02929 0.00000 -0.02929 0.06645 D6 2.19052 0.00031 -0.02964 0.00000 -0.02964 2.16088 D7 0.09602 0.00032 -0.02958 0.00000 -0.02958 0.06644 D8 2.19032 0.00031 -0.02948 0.00000 -0.02948 2.16084 D9 -1.99809 0.00030 -0.02983 0.00000 -0.02983 -2.02792 Item Value Threshold Converged? Maximum Force 0.102327 0.000450 NO RMS Force 0.032322 0.000300 NO Maximum Displacement 0.274830 0.001800 NO RMS Displacement 0.117579 0.001200 NO Predicted change in Energy=-5.964640D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.172780 1.309012 0.099507 2 1 0 -1.172871 -0.142765 -0.671373 3 1 0 -1.172878 -0.084464 0.971345 4 5 0 0.891934 0.360500 0.133172 5 1 0 1.198587 -0.255275 1.127392 6 1 0 1.198607 -0.192572 -0.897230 7 1 0 1.198639 1.529368 0.169400 8 7 0 -0.807547 0.360567 0.133158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.643750 0.000000 3 H 1.643739 1.643752 0.000000 4 B 2.272410 2.272441 2.272437 0.000000 5 H 3.021079 2.978595 2.382724 1.209003 0.000000 6 H 2.978543 2.382730 3.021126 1.208995 2.025593 7 H 2.382660 3.021091 2.978534 1.208980 2.025512 8 N 1.016895 1.016894 1.016896 1.699480 2.322140 6 7 8 6 H 0.000000 7 H 2.025532 0.000000 8 N 2.322136 2.322110 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.6920432 16.9830946 16.9829696 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1446602753 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. 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. Symmetry not 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2214910050 A.U. after 11 cycles Convg = 0.3568D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000089760 0.000178546 -0.000169205 2 1 -0.000087475 -0.000239509 -0.000068005 3 1 -0.000087747 0.000058352 0.000241089 4 5 -0.000375523 0.000000918 -0.000003200 5 1 0.000047794 0.000033051 -0.000308001 6 1 0.000045650 0.000250218 0.000182934 7 1 0.000047121 -0.000282126 0.000126232 8 7 0.000499940 0.000000550 -0.000001843 ------------------------------------------------------------------- Cartesian Forces: Max 0.000499940 RMS 0.000192847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000258971 RMS 0.000146030 Search for a local minimum. Step number 8 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 5 7 6 8 ITU= 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00178 0.05422 0.05423 0.05801 0.06585 Eigenvalues --- 0.06585 0.11293 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16199 0.20051 0.26185 0.26185 Eigenvalues --- 0.31855 0.31855 0.34669 RFO step: Lambda=-1.82339220D-03 EMin=-1.77511840D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 1.78D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -8.63D-06. Quartic linear search produced a step of -0.06630. Iteration 1 RMS(Cart)= 0.09127716 RMS(Int)= 0.00477054 Iteration 2 RMS(Cart)= 0.00485717 RMS(Int)= 0.00001029 Iteration 3 RMS(Cart)= 0.00001067 RMS(Int)= 0.00000077 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92165 0.00020 0.00004 0.00995 0.00999 1.93165 R2 1.92165 0.00020 0.00004 0.00999 0.01003 1.93168 R3 1.92165 0.00020 0.00004 0.01002 0.01006 1.93171 R4 2.28468 -0.00026 -0.00004 0.01214 0.01210 2.29678 R5 2.28467 -0.00026 -0.00004 0.01208 0.01204 2.29671 R6 2.28464 -0.00026 -0.00004 0.01208 0.01204 2.29668 R7 3.21155 -0.00023 0.00014 -0.01836 -0.01822 3.19334 A1 1.98617 -0.00013 0.00001 0.00034 0.00035 1.98652 A2 1.98607 -0.00013 0.00001 0.00028 0.00029 1.98635 A3 1.82727 0.00016 -0.00001 -0.00048 -0.00049 1.82678 A4 1.98611 -0.00013 0.00001 0.00046 0.00047 1.98658 A5 1.82727 0.00016 -0.00001 -0.00050 -0.00051 1.82676 A6 1.82725 0.00016 -0.00001 -0.00036 -0.00037 1.82688 A7 1.88225 -0.00001 0.00001 0.00205 0.00206 1.88431 A8 1.88223 -0.00002 0.00001 0.00187 0.00188 1.88410 A9 1.93821 0.00002 -0.00001 -0.00179 -0.00180 1.93640 A10 1.88225 -0.00002 0.00001 0.00190 0.00191 1.88416 A11 1.93825 0.00001 -0.00001 -0.00188 -0.00190 1.93636 A12 1.93825 0.00001 -0.00001 -0.00183 -0.00184 1.93640 D1 2.16078 0.00010 -0.00001 0.19963 0.19962 2.36040 D2 -2.02801 0.00010 -0.00001 0.19977 0.19976 -1.82825 D3 0.06642 0.00010 -0.00001 0.19969 0.19968 0.26609 D4 -2.02794 0.00010 -0.00001 0.19957 0.19956 -1.82838 D5 0.06645 0.00010 -0.00001 0.19970 0.19969 0.26615 D6 2.16088 0.00010 -0.00001 0.19962 0.19961 2.36049 D7 0.06644 0.00010 -0.00001 0.19970 0.19969 0.26613 D8 2.16084 0.00010 -0.00001 0.19983 0.19982 2.36066 D9 -2.02792 0.00010 -0.00001 0.19975 0.19974 -1.82818 Item Value Threshold Converged? Maximum Force 0.000259 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.216105 0.001800 NO RMS Displacement 0.091494 0.001200 NO Predicted change in Energy=-4.973885D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.168501 1.303679 -0.014851 2 1 0 -1.168501 -0.239224 -0.609562 3 1 0 -1.168553 0.017274 1.023913 4 5 0 0.886761 0.360541 0.133142 5 1 0 1.194473 -0.335945 1.080471 6 1 0 1.194459 -0.111619 -0.943658 7 1 0 1.194633 1.529080 0.262782 8 7 0 -0.803079 0.360586 0.133131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.653551 0.000000 3 H 1.653442 1.653491 0.000000 4 B 2.266168 2.266148 2.266191 0.000000 5 H 3.077620 2.906753 2.389949 1.215406 0.000000 6 H 2.906773 2.389870 3.077625 1.215364 2.036522 7 H 2.390039 3.077707 2.906807 1.215350 2.036402 8 N 1.022183 1.022202 1.022217 1.689841 2.317935 6 7 8 6 H 0.000000 7 H 2.036514 0.000000 8 N 2.317889 2.317982 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 72.8722248 17.1114438 17.1111866 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1255315823 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. 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. Symmetry not 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2218015897 A.U. after 10 cycles Convg = 0.7704D-09 -V/T = 2.0109 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.001010542 -0.004094507 -0.000007854 2 1 0.001028780 0.002067133 0.003556780 3 1 0.001033440 0.002052172 -0.003578991 4 5 0.001929761 -0.000012067 0.000011926 5 1 -0.000383491 0.001270601 -0.002598073 6 1 -0.000376470 0.001610951 0.002392594 7 1 -0.000373434 -0.002868440 0.000191858 8 7 -0.003869128 -0.000025843 0.000031759 ------------------------------------------------------------------- Cartesian Forces: Max 0.004094507 RMS 0.002020005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004177469 RMS 0.001696355 Search for a local minimum. Step number 9 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 8 9 ITU= 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.18707 0.00035 0.05442 0.05442 0.06590 Eigenvalues --- 0.06590 0.08139 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16063 0.19482 0.26185 0.26185 Eigenvalues --- 0.31469 0.31855 0.31861 RFO step: Lambda=-1.87476406D-01 EMin=-1.87067379D-01 Mixed 1 eigenvectors in step. Raw Step.Grad= 5.25D-03. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.92D-03. Skip linear search -- no minimum in search direction. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size not scaled. Iteration 1 RMS(Cart)= 0.10692919 RMS(Int)= 0.01608362 Iteration 2 RMS(Cart)= 0.01586512 RMS(Int)= 0.00035678 Iteration 3 RMS(Cart)= 0.00006238 RMS(Int)= 0.00035111 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00035111 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.93165 -0.00414 0.00000 -0.24143 -0.24143 1.69021 R2 1.93168 -0.00417 0.00000 -0.24299 -0.24299 1.68869 R3 1.93171 -0.00418 0.00000 -0.24362 -0.24362 1.68809 R4 2.29678 -0.00285 0.00000 -0.21658 -0.21658 2.08020 R5 2.29671 -0.00284 0.00000 -0.21599 -0.21599 2.08071 R6 2.29668 -0.00283 0.00000 -0.21543 -0.21543 2.08124 R7 3.19334 0.00080 0.00000 0.16075 0.16075 3.35408 A1 1.98652 -0.00040 0.00000 -0.02236 -0.02291 1.96361 A2 1.98635 -0.00039 0.00000 -0.02198 -0.02254 1.96382 A3 1.82678 0.00049 0.00000 0.02746 0.02698 1.85376 A4 1.98658 -0.00040 0.00000 -0.02274 -0.02330 1.96327 A5 1.82676 0.00049 0.00000 0.02787 0.02738 1.85414 A6 1.82688 0.00050 0.00000 0.02818 0.02769 1.85457 A7 1.88431 -0.00048 0.00000 -0.03722 -0.03774 1.84657 A8 1.88410 -0.00048 0.00000 -0.03634 -0.03688 1.84722 A9 1.93640 0.00046 0.00000 0.03561 0.03502 1.97143 A10 1.88416 -0.00047 0.00000 -0.03639 -0.03689 1.84726 A11 1.93636 0.00045 0.00000 0.03441 0.03384 1.97019 A12 1.93640 0.00045 0.00000 0.03441 0.03383 1.97023 D1 2.36040 0.00039 0.00000 0.02640 0.02641 2.38681 D2 -1.82825 0.00038 0.00000 0.02595 0.02596 -1.80229 D3 0.26609 0.00038 0.00000 0.02575 0.02574 0.29183 D4 -1.82838 0.00038 0.00000 0.02624 0.02624 -1.80214 D5 0.26615 0.00038 0.00000 0.02580 0.02580 0.29194 D6 2.36049 0.00038 0.00000 0.02559 0.02558 2.38607 D7 0.26613 0.00038 0.00000 0.02598 0.02599 0.29212 D8 2.36066 0.00038 0.00000 0.02554 0.02554 2.38620 D9 -1.82818 0.00038 0.00000 0.02533 0.02532 -1.80286 Item Value Threshold Converged? Maximum Force 0.004177 0.000450 NO RMS Force 0.001696 0.000300 NO Maximum Displacement 0.248714 0.001800 NO RMS Displacement 0.116009 0.001200 NO Predicted change in Energy=-3.892154D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.200998 1.172066 -0.007395 2 1 0 -1.199758 -0.166640 -0.498994 3 1 0 -1.199612 0.076477 0.905718 4 5 0 0.922687 0.360464 0.133272 5 1 0 1.230022 -0.274440 0.978370 6 1 0 1.230462 -0.054205 -0.839185 7 1 0 1.231107 1.410091 0.260260 8 7 0 -0.852216 0.360561 0.133323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.426115 0.000000 3 H 1.426216 1.425595 0.000000 4 B 2.277834 2.276483 2.276286 0.000000 5 H 2.995659 2.845709 2.455920 1.100794 0.000000 6 H 2.847387 2.456490 2.994499 1.101067 1.830849 7 H 2.458339 2.995272 2.846671 1.101347 1.831209 8 N 0.894422 0.893617 0.893298 1.774903 2.335176 6 7 8 6 H 0.000000 7 H 1.831104 0.000000 8 N 2.335670 2.336206 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 93.1005938 16.2513452 16.2503804 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 42.0357058968 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. 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. Symmetry not 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.1530437830 A.U. after 11 cycles Convg = 0.9219D-08 -V/T = 1.9972 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.050919959 0.150042148 -0.026334699 2 1 -0.051334679 -0.098756937 -0.117836192 3 1 -0.051576665 -0.052885350 0.144916592 4 5 -0.045547011 0.000322261 -0.000124929 5 1 0.010276103 -0.036493329 0.048119550 6 1 0.010218591 -0.023365958 -0.055491690 7 1 0.010193356 0.059534264 0.007500937 8 7 0.168690264 0.001602901 -0.000749568 ------------------------------------------------------------------- Cartesian Forces: Max 0.168690264 RMS 0.070784778 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.162179200 RMS 0.056782382 Search for a local minimum. Step number 10 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 8 10 9 ITU= 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Quartic linear search produced a step of -0.95411. Iteration 1 RMS(Cart)= 0.10205454 RMS(Int)= 0.01051607 Iteration 2 RMS(Cart)= 0.01056506 RMS(Int)= 0.00004097 Iteration 3 RMS(Cart)= 0.00004177 RMS(Int)= 0.00001532 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.69021 0.16013 0.23035 0.00000 0.23035 1.92056 R2 1.68869 0.16161 0.23184 0.00000 0.23184 1.92053 R3 1.68809 0.16218 0.23244 0.00000 0.23244 1.92053 R4 2.08020 0.06086 0.20664 0.00000 0.20664 2.28684 R5 2.08071 0.06067 0.20608 0.00000 0.20608 2.28679 R6 2.08124 0.06046 0.20555 0.00000 0.20555 2.28679 R7 3.35408 -0.01486 -0.15337 0.00000 -0.15337 3.20071 A1 1.96361 0.00722 0.02186 0.00000 0.02188 1.98549 A2 1.96382 0.00722 0.02150 0.00000 0.02153 1.98534 A3 1.85376 -0.00826 -0.02574 0.00000 -0.02572 1.82804 A4 1.96327 0.00724 0.02223 0.00000 0.02226 1.98553 A5 1.85414 -0.00830 -0.02613 0.00000 -0.02611 1.82804 A6 1.85457 -0.00831 -0.02642 0.00000 -0.02640 1.82817 A7 1.84657 0.01052 0.03601 0.00000 0.03603 1.88260 A8 1.84722 0.01048 0.03519 0.00000 0.03521 1.88244 A9 1.97143 -0.00941 -0.03341 0.00000 -0.03339 1.93804 A10 1.84726 0.01047 0.03520 0.00000 0.03522 1.88249 A11 1.97019 -0.00938 -0.03228 0.00000 -0.03226 1.93793 A12 1.97023 -0.00935 -0.03228 0.00000 -0.03225 1.93798 D1 2.38681 0.00017 -0.02520 0.00000 -0.02520 2.36161 D2 -1.80229 0.00019 -0.02477 0.00000 -0.02477 -1.82706 D3 0.29183 0.00019 -0.02456 0.00000 -0.02456 0.26727 D4 -1.80214 0.00018 -0.02504 0.00000 -0.02504 -1.82718 D5 0.29194 0.00019 -0.02461 0.00000 -0.02461 0.26733 D6 2.38607 0.00020 -0.02440 0.00000 -0.02440 2.36167 D7 0.29212 0.00018 -0.02480 0.00000 -0.02480 0.26732 D8 2.38620 0.00019 -0.02437 0.00000 -0.02437 2.36183 D9 -1.80286 0.00020 -0.02416 0.00000 -0.02416 -1.82702 Item Value Threshold Converged? Maximum Force 0.162179 0.000450 NO RMS Force 0.056782 0.000300 NO Maximum Displacement 0.237221 0.001800 NO RMS Displacement 0.110607 0.001200 NO Predicted change in Energy=-9.881957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.170192 1.297598 -0.014406 2 1 0 -1.170125 -0.235790 -0.604505 3 1 0 -1.170167 0.019916 1.018408 4 5 0 0.888429 0.360540 0.133147 5 1 0 1.196287 -0.333333 1.075600 6 1 0 1.196291 -0.108713 -0.938958 7 1 0 1.196485 1.523571 0.262942 8 7 0 -0.805315 0.360582 0.133142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.643014 0.000000 3 H 1.642917 1.642933 0.000000 4 B 2.266665 2.266580 2.266612 0.000000 5 H 3.073804 2.903820 2.393357 1.210146 0.000000 6 H 2.903919 2.393309 3.073751 1.210119 2.027042 7 H 2.393563 3.073866 2.903919 1.210118 2.026945 8 N 1.016319 1.016301 1.016300 1.693745 2.318654 6 7 8 6 H 0.000000 7 H 2.027045 0.000000 8 N 2.318634 2.318749 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.6559621 17.0710753 17.0708666 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.1994257598 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. 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. Symmetry not 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2219200908 A.U. after 12 cycles Convg = 0.1000D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000321761 0.000685835 -0.000740465 2 1 -0.000315441 -0.000979421 -0.000237297 3 1 -0.000316686 0.000285446 0.000965548 4 5 0.000305885 -0.000003556 0.000007496 5 1 -0.000129860 -0.000022501 -0.000814774 6 1 -0.000125631 0.000715360 0.000385460 7 1 -0.000122859 -0.000688300 0.000420411 8 7 0.001026354 0.000007137 0.000013620 ------------------------------------------------------------------- Cartesian Forces: Max 0.001026354 RMS 0.000521277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000859856 RMS 0.000410718 Search for a local minimum. Step number 11 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 10 9 11 ITU= 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00035 0.05425 0.05425 0.06577 0.06577 Eigenvalues --- 0.07925 0.15951 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19296 0.23420 0.26185 0.26185 Eigenvalues --- 0.31855 0.31856 0.46235 RFO step: Lambda=-9.28692647D-04 EMin= 3.45422137D-04 Quartic linear search produced a step of -0.02180. Iteration 1 RMS(Cart)= 0.09149002 RMS(Int)= 0.04760621 Iteration 2 RMS(Cart)= 0.03847602 RMS(Int)= 0.00084399 Iteration 3 RMS(Cart)= 0.00086449 RMS(Int)= 0.00000354 Iteration 4 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000353 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92056 0.00086 0.00024 -0.00126 -0.00102 1.91954 R2 1.92053 0.00086 0.00024 -0.00131 -0.00107 1.91946 R3 1.92053 0.00086 0.00024 -0.00133 -0.00109 1.91944 R4 2.28684 -0.00065 0.00022 0.00448 0.00470 2.29154 R5 2.28679 -0.00065 0.00022 0.00446 0.00468 2.29147 R6 2.28679 -0.00065 0.00022 0.00449 0.00471 2.29150 R7 3.20071 -0.00007 -0.00016 -0.03409 -0.03425 3.16646 A1 1.98549 -0.00004 0.00002 -0.00271 -0.00269 1.98280 A2 1.98534 -0.00004 0.00002 -0.00276 -0.00275 1.98260 A3 1.82804 0.00005 -0.00003 0.00322 0.00319 1.83123 A4 1.98553 -0.00005 0.00002 -0.00259 -0.00257 1.98296 A5 1.82804 0.00006 -0.00003 0.00325 0.00322 1.83126 A6 1.82817 0.00006 -0.00003 0.00351 0.00347 1.83164 A7 1.88260 -0.00001 0.00004 0.00009 0.00013 1.88272 A8 1.88244 -0.00001 0.00004 -0.00006 -0.00002 1.88241 A9 1.93804 0.00002 -0.00004 0.00007 0.00004 1.93807 A10 1.88249 -0.00001 0.00004 0.00000 0.00004 1.88253 A11 1.93793 0.00000 -0.00003 -0.00013 -0.00016 1.93777 A12 1.93798 0.00001 -0.00003 0.00002 -0.00001 1.93797 D1 2.36161 0.00037 -0.00003 0.28280 0.28277 2.64438 D2 -1.82706 0.00037 -0.00003 0.28287 0.28285 -1.54421 D3 0.26727 0.00037 -0.00003 0.28281 0.28278 0.55006 D4 -1.82718 0.00037 -0.00003 0.28269 0.28266 -1.54452 D5 0.26733 0.00037 -0.00003 0.28277 0.28274 0.55007 D6 2.36167 0.00037 -0.00003 0.28270 0.28268 2.64435 D7 0.26732 0.00037 -0.00003 0.28285 0.28282 0.55015 D8 2.36183 0.00037 -0.00003 0.28293 0.28290 2.64474 D9 -1.82702 0.00036 -0.00003 0.28286 0.28284 -1.54418 Item Value Threshold Converged? Maximum Force 0.000860 0.000450 NO RMS Force 0.000411 0.000300 NO Maximum Displacement 0.296176 0.001800 NO RMS Displacement 0.129017 0.001200 NO Predicted change in Energy=-7.989463D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.162784 1.258463 -0.171136 2 1 0 -1.162472 -0.352042 -0.492204 3 1 0 -1.162635 0.175231 1.062872 4 5 0 0.877590 0.360604 0.133119 5 1 0 1.189858 -0.435385 0.992984 6 1 0 1.189852 0.013830 -0.986086 7 1 0 1.190313 1.503082 0.392679 8 7 0 -0.798029 0.360589 0.133141 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.642196 0.000000 3 H 1.642000 1.642035 0.000000 4 B 2.249854 2.249610 2.249738 0.000000 5 H 3.123975 2.783197 2.431453 1.212633 0.000000 6 H 2.783549 2.431298 3.123856 1.212593 2.029412 7 H 2.432033 3.124115 2.783650 1.212609 2.029291 8 N 1.015779 1.015735 1.015724 1.675618 2.307509 6 7 8 6 H 0.000000 7 H 2.029498 0.000000 8 N 2.307505 2.307845 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.5823524 17.3471960 17.3468154 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.3640999325 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. 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. Symmetry not 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2231188529 A.U. after 10 cycles Convg = 0.6891D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000630822 0.001277547 -0.001419722 2 1 -0.000641575 -0.001872092 -0.000446836 3 1 -0.000628434 0.000551588 0.001869152 4 5 0.002620366 -0.000033889 0.000027529 5 1 -0.000596481 0.000341909 -0.001468332 6 1 -0.000582794 0.001103163 0.001020620 7 1 -0.000597949 -0.001427059 0.000416696 8 7 0.001057688 0.000058832 0.000000892 ------------------------------------------------------------------- Cartesian Forces: Max 0.002620366 RMS 0.001082813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001835393 RMS 0.000840023 Search for a local minimum. Step number 12 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 11 12 DE= -1.20D-03 DEPred=-7.99D-04 R= 1.50D+00 SS= 1.41D+00 RLast= 8.49D-01 DXNew= 8.4853D-01 2.5473D+00 Trust test= 1.50D+00 RLast= 8.49D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- -0.00061 0.05425 0.05426 0.06543 0.06545 Eigenvalues --- 0.07526 0.15883 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19263 0.22634 0.26185 0.26185 Eigenvalues --- 0.31855 0.31856 0.44642 Use linear search instead of GDIIS. RFO step: Lambda=-1.98060847D-03 EMin=-6.06065761D-04 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09145070 RMS(Int)= 0.07632607 Iteration 2 RMS(Cart)= 0.06170277 RMS(Int)= 0.00214798 Iteration 3 RMS(Cart)= 0.00220493 RMS(Int)= 0.00001108 Iteration 4 RMS(Cart)= 0.00000208 RMS(Int)= 0.00001093 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001093 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.91954 0.00178 0.00000 0.00498 0.00498 1.92453 R2 1.91946 0.00182 0.00000 0.00520 0.00520 1.92467 R3 1.91944 0.00184 0.00000 0.00530 0.00530 1.92474 R4 2.29154 -0.00142 0.00000 -0.00596 -0.00596 2.28558 R5 2.29147 -0.00141 0.00000 -0.00591 -0.00591 2.28556 R6 2.29150 -0.00141 0.00000 -0.00588 -0.00588 2.28562 R7 3.16646 0.00084 0.00000 -0.01242 -0.01242 3.15404 A1 1.98280 0.00026 0.00000 0.00478 0.00475 1.98755 A2 1.98260 0.00028 0.00000 0.00484 0.00481 1.98741 A3 1.83123 -0.00033 0.00000 -0.00582 -0.00585 1.82538 A4 1.98296 0.00025 0.00000 0.00451 0.00449 1.98745 A5 1.83126 -0.00031 0.00000 -0.00562 -0.00564 1.82561 A6 1.83164 -0.00034 0.00000 -0.00589 -0.00591 1.82574 A7 1.88272 0.00000 0.00000 0.00134 0.00134 1.88407 A8 1.88241 0.00003 0.00000 0.00173 0.00173 1.88415 A9 1.93807 0.00000 0.00000 -0.00120 -0.00120 1.93688 A10 1.88253 0.00002 0.00000 0.00163 0.00163 1.88416 A11 1.93777 -0.00001 0.00000 -0.00158 -0.00158 1.93620 A12 1.93797 -0.00003 0.00000 -0.00168 -0.00168 1.93628 D1 2.64438 0.00055 0.00000 0.33344 0.33344 2.97782 D2 -1.54421 0.00054 0.00000 0.33329 0.33329 -1.21093 D3 0.55006 0.00054 0.00000 0.33317 0.33317 0.88323 D4 -1.54452 0.00056 0.00000 0.33357 0.33357 -1.21095 D5 0.55007 0.00055 0.00000 0.33342 0.33342 0.88349 D6 2.64435 0.00055 0.00000 0.33330 0.33330 2.97765 D7 0.55015 0.00055 0.00000 0.33337 0.33337 0.88351 D8 2.64474 0.00054 0.00000 0.33321 0.33321 2.97795 D9 -1.54418 0.00054 0.00000 0.33310 0.33310 -1.21108 Item Value Threshold Converged? Maximum Force 0.001835 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.357231 0.001800 NO RMS Displacement 0.152039 0.001200 NO Predicted change in Energy=-1.958879D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.156548 1.182366 -0.345561 2 1 0 -1.156060 -0.464981 -0.339197 3 1 0 -1.156072 0.364270 1.084396 4 5 0 0.876986 0.360548 0.133117 5 1 0 1.181524 -0.541240 0.879355 6 1 0 1.181821 0.165178 -1.020882 7 1 0 1.182098 1.457551 0.541002 8 7 0 -0.792058 0.360682 0.133140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.647359 0.000000 3 H 1.647440 1.647506 0.000000 4 B 2.244945 2.244516 2.244609 0.000000 5 H 3.152431 2.637230 2.515223 1.209478 0.000000 6 H 2.637934 2.515449 3.152392 1.209465 2.027295 7 H 2.516146 3.152438 2.637722 1.209496 2.027227 8 N 1.018416 1.018489 1.018531 1.669044 2.294630 6 7 8 6 H 0.000000 7 H 2.027242 0.000000 8 N 2.294818 2.294944 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4861625 17.4896009 17.4893572 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4329009805 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. 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. Symmetry not 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2244867337 A.U. after 11 cycles Convg = 0.2490D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000107553 -0.000336912 -0.000320087 2 1 -0.000106743 -0.000052642 0.000494212 3 1 -0.000082883 0.000449974 -0.000237755 4 5 -0.000027562 0.000023237 0.000008865 5 1 0.000081822 -0.000306011 -0.000231756 6 1 0.000069947 0.000340284 -0.000153573 7 1 0.000070044 -0.000051506 0.000367230 8 7 0.000102928 -0.000066424 0.000072865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000494212 RMS 0.000224930 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000275300 RMS 0.000184215 Search for a local minimum. Step number 13 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 12 13 DE= -1.37D-03 DEPred=-1.96D-03 R= 6.98D-01 SS= 1.41D+00 RLast= 1.00D+00 DXNew= 1.4270D+00 3.0006D+00 Trust test= 6.98D-01 RLast= 1.00D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 0 0 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00083 0.05439 0.05443 0.06601 0.06603 Eigenvalues --- 0.07891 0.15961 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19343 0.24096 0.26185 0.26185 Eigenvalues --- 0.31855 0.31857 0.48001 RFO step: Lambda=-1.39920534D-05 EMin= 8.26319792D-04 Quartic linear search produced a step of 0.36976. Iteration 1 RMS(Cart)= 0.06128169 RMS(Int)= 0.00212250 Iteration 2 RMS(Cart)= 0.00217932 RMS(Int)= 0.00000454 Iteration 3 RMS(Cart)= 0.00000207 RMS(Int)= 0.00000416 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000416 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.92453 -0.00008 0.00184 -0.00121 0.00063 1.92516 R2 1.92467 -0.00015 0.00192 -0.00153 0.00039 1.92506 R3 1.92474 -0.00019 0.00196 -0.00174 0.00022 1.92497 R4 2.28558 0.00011 -0.00220 0.00268 0.00047 2.28605 R5 2.28556 0.00011 -0.00219 0.00266 0.00048 2.28604 R6 2.28562 0.00010 -0.00218 0.00261 0.00043 2.28605 R7 3.15404 0.00019 -0.00459 -0.00304 -0.00763 3.14640 A1 1.98755 -0.00006 0.00176 -0.00145 0.00029 1.98784 A2 1.98741 -0.00005 0.00178 -0.00136 0.00041 1.98781 A3 1.82538 0.00008 -0.00216 0.00181 -0.00035 1.82503 A4 1.98745 -0.00005 0.00166 -0.00130 0.00035 1.98780 A5 1.82561 0.00006 -0.00209 0.00162 -0.00048 1.82514 A6 1.82574 0.00006 -0.00218 0.00171 -0.00048 1.82525 A7 1.88407 -0.00015 0.00050 -0.00129 -0.00079 1.88327 A8 1.88415 -0.00015 0.00064 -0.00142 -0.00078 1.88336 A9 1.93688 0.00012 -0.00044 0.00105 0.00061 1.93748 A10 1.88416 -0.00016 0.00060 -0.00140 -0.00080 1.88336 A11 1.93620 0.00016 -0.00058 0.00146 0.00088 1.93707 A12 1.93628 0.00015 -0.00062 0.00139 0.00077 1.93705 D1 2.97782 0.00027 0.12329 0.01088 0.13417 3.11199 D2 -1.21093 0.00027 0.12324 0.01092 0.13416 -1.07677 D3 0.88323 0.00028 0.12319 0.01105 0.13424 1.01747 D4 -1.21095 0.00027 0.12334 0.01079 0.13413 -1.07682 D5 0.88349 0.00027 0.12328 0.01083 0.13411 1.01760 D6 2.97765 0.00027 0.12324 0.01096 0.13420 3.11185 D7 0.88351 0.00027 0.12326 0.01083 0.13409 1.01760 D8 2.97795 0.00027 0.12321 0.01087 0.13408 3.11202 D9 -1.21108 0.00027 0.12317 0.01100 0.13416 -1.07692 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000184 0.000300 YES Maximum Displacement 0.144959 0.001800 NO RMS Displacement 0.061271 0.001200 NO Predicted change in Energy=-2.572289D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.154782 1.141087 -0.410296 2 1 0 -1.154460 -0.500333 -0.270986 3 1 0 -1.154359 0.440979 1.080863 4 5 0 0.875433 0.360537 0.133152 5 1 0 1.179637 -0.580085 0.830381 6 1 0 1.179785 0.226981 -1.030013 7 1 0 1.180010 1.434577 0.599095 8 7 0 -0.789572 0.360630 0.133173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.647321 0.000000 3 H 1.647333 1.647290 0.000000 4 B 2.241956 2.241626 2.241580 0.000000 5 H 3.154557 2.582127 2.559854 1.209727 0.000000 6 H 2.582604 2.560041 3.154334 1.209719 2.027910 7 H 2.560519 3.154468 2.582366 1.209724 2.027895 8 N 1.018749 1.018697 1.018648 1.665005 2.291033 6 7 8 6 H 0.000000 7 H 2.027876 0.000000 8 N 2.291120 2.291222 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4625189 17.5555088 17.5554075 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4700015884 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. 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. Symmetry not 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246804478 A.U. after 9 cycles Convg = 0.5213D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000006102 -0.000257065 0.000085966 2 1 -0.000025527 0.000171625 0.000172411 3 1 -0.000039035 0.000071677 -0.000196536 4 5 0.000286782 0.000015363 -0.000015217 5 1 0.000148478 -0.000060448 -0.000045681 6 1 0.000138054 0.000061940 -0.000027477 7 1 0.000138766 -0.000011978 0.000074463 8 7 -0.000641416 0.000008885 -0.000047929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000641416 RMS 0.000176955 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000712079 RMS 0.000178131 Search for a local minimum. Step number 14 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 13 14 DE= -1.94D-04 DEPred=-2.57D-04 R= 7.53D-01 SS= 1.41D+00 RLast= 4.03D-01 DXNew= 2.4000D+00 1.2076D+00 Trust test= 7.53D-01 RLast= 4.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00165 0.05432 0.05435 0.06606 0.06607 Eigenvalues --- 0.07930 0.15902 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.19337 0.24088 0.26185 0.26185 Eigenvalues --- 0.31855 0.31859 0.47944 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-2.52568389D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.20474 -0.20474 Iteration 1 RMS(Cart)= 0.01348726 RMS(Int)= 0.00010150 Iteration 2 RMS(Cart)= 0.00010427 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92516 -0.00024 0.00013 -0.00070 -0.00057 1.92458 R2 1.92506 -0.00020 0.00008 -0.00053 -0.00045 1.92461 R3 1.92497 -0.00016 0.00005 -0.00036 -0.00031 1.92465 R4 2.28605 0.00006 0.00010 0.00016 0.00026 2.28631 R5 2.28604 0.00005 0.00010 0.00013 0.00023 2.28626 R6 2.28605 0.00005 0.00009 0.00014 0.00023 2.28627 R7 3.14640 0.00071 -0.00156 0.00661 0.00505 3.15145 A1 1.98784 -0.00015 0.00006 -0.00033 -0.00027 1.98758 A2 1.98781 -0.00015 0.00008 -0.00033 -0.00025 1.98757 A3 1.82503 0.00019 -0.00007 0.00039 0.00032 1.82535 A4 1.98780 -0.00014 0.00007 -0.00023 -0.00016 1.98764 A5 1.82514 0.00018 -0.00010 0.00038 0.00028 1.82542 A6 1.82525 0.00018 -0.00010 0.00034 0.00024 1.82549 A7 1.88327 -0.00010 -0.00016 -0.00016 -0.00033 1.88295 A8 1.88336 -0.00010 -0.00016 -0.00023 -0.00039 1.88297 A9 1.93748 0.00008 0.00012 0.00009 0.00021 1.93770 A10 1.88336 -0.00010 -0.00016 -0.00013 -0.00029 1.88307 A11 1.93707 0.00010 0.00018 0.00020 0.00038 1.93745 A12 1.93705 0.00010 0.00016 0.00021 0.00036 1.93742 D1 3.11199 0.00005 0.02747 0.00183 0.02930 3.14130 D2 -1.07677 0.00005 0.02747 0.00182 0.02929 -1.04748 D3 1.01747 0.00005 0.02749 0.00193 0.02941 1.04689 D4 -1.07682 0.00005 0.02746 0.00181 0.02927 -1.04754 D5 1.01760 0.00005 0.02746 0.00180 0.02926 1.04686 D6 3.11185 0.00005 0.02748 0.00191 0.02938 3.14123 D7 1.01760 0.00005 0.02745 0.00188 0.02933 1.04693 D8 3.11202 0.00005 0.02745 0.00186 0.02932 3.14134 D9 -1.07692 0.00006 0.02747 0.00198 0.02944 -1.04748 Item Value Threshold Converged? Maximum Force 0.000712 0.000450 NO RMS Force 0.000178 0.000300 YES Maximum Displacement 0.031658 0.001800 NO RMS Displacement 0.013487 0.001200 NO Predicted change in Energy=-8.828351D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.156283 1.131054 -0.423771 2 1 0 -1.156114 -0.507024 -0.255603 3 1 0 -1.156028 0.457731 1.079000 4 5 0 0.876716 0.360542 0.133133 5 1 0 1.181349 -0.588169 0.819366 6 1 0 1.181426 0.240523 -1.031537 7 1 0 1.181587 1.429108 0.611614 8 7 0 -0.790961 0.360606 0.133167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646687 0.000000 3 H 1.646719 1.646790 0.000000 4 B 2.244308 2.244145 2.244139 0.000000 5 H 3.156840 2.574078 2.573839 1.209862 0.000000 6 H 2.574355 2.573906 3.156776 1.209839 2.027948 7 H 2.574197 3.156821 2.574192 1.209845 2.027946 8 N 1.018445 1.018459 1.018483 1.667678 2.293698 6 7 8 6 H 0.000000 7 H 2.027974 0.000000 8 N 2.293745 2.293808 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4804566 17.5085963 17.5084296 Standard basis: 6-31G(d,p) (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 60 basis functions, 98 primitive gaussians, 60 cartesian basis functions 9 alpha electrons 9 beta electrons nuclear repulsion energy 40.4431111904 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. 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. Symmetry not 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=2651068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -83.2246892577 A.U. after 8 cycles Convg = 0.2764D-08 -V/T = 2.0104 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000019913 0.000008489 0.000001091 2 1 -0.000018748 0.000013521 0.000010164 3 1 -0.000008150 -0.000008449 -0.000031371 4 5 0.000009731 0.000004893 -0.000006249 5 1 0.000012133 0.000028509 -0.000023656 6 1 0.000003731 0.000002580 0.000032657 7 1 0.000006685 -0.000032280 -0.000012958 8 7 0.000014530 -0.000017263 0.000030322 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032657 RMS 0.000017885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000032540 RMS 0.000018751 Search for a local minimum. Step number 15 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 13 14 15 DE= -8.81D-06 DEPred=-8.83D-06 R= 9.98D-01 SS= 1.41D+00 RLast= 8.82D-02 DXNew= 2.4000D+00 2.6448D-01 Trust test= 9.98D-01 RLast= 8.82D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00169 0.05429 0.05431 0.06603 0.06604 Eigenvalues --- 0.07956 0.15845 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18913 0.24121 0.26185 0.26185 Eigenvalues --- 0.31855 0.31879 0.47913 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-2.12080746D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.03750 -0.04836 0.01086 Iteration 1 RMS(Cart)= 0.00023524 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 1.92458 0.00001 -0.00003 0.00008 0.00005 1.92464 R2 1.92461 -0.00001 -0.00002 0.00000 -0.00002 1.92459 R3 1.92465 -0.00003 -0.00001 -0.00007 -0.00009 1.92457 R4 2.28631 -0.00003 0.00000 -0.00014 -0.00013 2.28618 R5 2.28626 -0.00003 0.00000 -0.00014 -0.00014 2.28613 R6 2.28627 -0.00003 0.00000 -0.00014 -0.00013 2.28614 R7 3.15145 0.00003 0.00027 -0.00013 0.00014 3.15160 A1 1.98758 -0.00002 -0.00001 -0.00010 -0.00011 1.98746 A2 1.98757 -0.00002 -0.00001 -0.00011 -0.00012 1.98745 A3 1.82535 0.00003 0.00002 0.00014 0.00016 1.82550 A4 1.98764 -0.00001 -0.00001 -0.00006 -0.00007 1.98757 A5 1.82542 0.00002 0.00002 0.00010 0.00012 1.82554 A6 1.82549 0.00002 0.00001 0.00010 0.00011 1.82560 A7 1.88295 -0.00002 0.00000 -0.00009 -0.00010 1.88285 A8 1.88297 -0.00002 -0.00001 -0.00011 -0.00012 1.88285 A9 1.93770 0.00001 0.00000 0.00006 0.00006 1.93776 A10 1.88307 -0.00002 0.00000 -0.00015 -0.00015 1.88292 A11 1.93745 0.00002 0.00000 0.00015 0.00015 1.93760 A12 1.93742 0.00002 0.00001 0.00013 0.00013 1.93755 D1 3.14130 0.00000 -0.00036 -0.00003 -0.00039 3.14090 D2 -1.04748 0.00000 -0.00036 -0.00001 -0.00037 -1.04786 D3 1.04689 0.00000 -0.00036 -0.00002 -0.00037 1.04652 D4 -1.04754 0.00000 -0.00036 -0.00004 -0.00040 -1.04794 D5 1.04686 0.00000 -0.00036 -0.00002 -0.00038 1.04648 D6 3.14123 0.00000 -0.00036 -0.00002 -0.00038 3.14085 D7 1.04693 0.00000 -0.00036 -0.00002 -0.00038 1.04656 D8 3.14134 0.00000 -0.00036 0.00000 -0.00036 3.14098 D9 -1.04748 0.00000 -0.00035 0.00000 -0.00036 -1.04783 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000439 0.001800 YES RMS Displacement 0.000235 0.001200 YES Predicted change in Energy=-2.479187D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.0184 -DE/DX = 0.0 ! ! R2 R(2,8) 1.0185 -DE/DX = 0.0 ! ! R3 R(3,8) 1.0185 -DE/DX = 0.0 ! ! R4 R(4,5) 1.2099 -DE/DX = 0.0 ! ! R5 R(4,6) 1.2098 -DE/DX = 0.0 ! ! R6 R(4,7) 1.2098 -DE/DX = 0.0 ! ! R7 R(4,8) 1.6677 -DE/DX = 0.0 ! ! A1 A(5,4,6) 113.8797 -DE/DX = 0.0 ! ! A2 A(5,4,7) 113.8791 -DE/DX = 0.0 ! ! A3 A(5,4,8) 104.5846 -DE/DX = 0.0 ! ! A4 A(6,4,7) 113.8833 -DE/DX = 0.0 ! ! A5 A(6,4,8) 104.5889 -DE/DX = 0.0 ! ! A6 A(7,4,8) 104.5929 -DE/DX = 0.0 ! ! A7 A(1,8,2) 107.885 -DE/DX = 0.0 ! ! A8 A(1,8,3) 107.8862 -DE/DX = 0.0 ! ! A9 A(1,8,4) 111.0218 -DE/DX = 0.0 ! ! A10 A(2,8,3) 107.8918 -DE/DX = 0.0 ! ! A11 A(2,8,4) 111.0077 -DE/DX = 0.0 ! ! A12 A(3,8,4) 111.0059 -DE/DX = 0.0 ! ! D1 D(5,4,8,1) 179.9831 -DE/DX = 0.0 ! ! D2 D(5,4,8,2) -60.0164 -DE/DX = 0.0 ! ! D3 D(5,4,8,3) 59.9822 -DE/DX = 0.0 ! ! D4 D(6,4,8,1) -60.0199 -DE/DX = 0.0 ! ! D5 D(6,4,8,2) 59.9806 -DE/DX = 0.0 ! ! D6 D(6,4,8,3) 179.9793 -DE/DX = 0.0 ! ! D7 D(7,4,8,1) 59.9849 -DE/DX = 0.0 ! ! D8 D(7,4,8,2) 179.9855 -DE/DX = 0.0 ! ! D9 D(7,4,8,3) -60.0159 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -1.156283 1.131054 -0.423771 2 1 0 -1.156114 -0.507024 -0.255603 3 1 0 -1.156028 0.457731 1.079000 4 5 0 0.876716 0.360542 0.133133 5 1 0 1.181349 -0.588169 0.819366 6 1 0 1.181426 0.240523 -1.031537 7 1 0 1.181587 1.429108 0.611614 8 7 0 -0.790961 0.360606 0.133167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 H 1.646687 0.000000 3 H 1.646719 1.646790 0.000000 4 B 2.244308 2.244145 2.244139 0.000000 5 H 3.156840 2.574078 2.573839 1.209862 0.000000 6 H 2.574355 2.573906 3.156776 1.209839 2.027948 7 H 2.574197 3.156821 2.574192 1.209845 2.027946 8 N 1.018445 1.018459 1.018483 1.667678 2.293698 6 7 8 6 H 0.000000 7 H 2.027974 0.000000 8 N 2.293745 2.293808 0.000000 Symmetry turned off by external request. Stoichiometry BH6N Framework group C1[X(BH6N)] Deg. of freedom 18 Full point group C1 NOp 1 Rotational constants (GHZ): 73.4804566 17.5085963 17.5084296 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.41339 -6.67456 -0.94745 -0.54793 -0.54792 Alpha occ. eigenvalues -- -0.50381 -0.34679 -0.26701 -0.26701 Alpha virt. eigenvalues -- 0.02817 0.10585 0.10586 0.18576 0.22068 Alpha virt. eigenvalues -- 0.22069 0.24966 0.45500 0.45501 0.47857 Alpha virt. eigenvalues -- 0.65288 0.65290 0.66858 0.78879 0.80141 Alpha virt. eigenvalues -- 0.80142 0.88748 0.95662 0.95663 0.99958 Alpha virt. eigenvalues -- 1.18489 1.18493 1.44169 1.54927 1.54929 Alpha virt. eigenvalues -- 1.66109 1.76086 1.76087 2.00512 2.08657 Alpha virt. eigenvalues -- 2.18097 2.18101 2.27061 2.27063 2.29463 Alpha virt. eigenvalues -- 2.44340 2.44343 2.44798 2.69188 2.69190 Alpha virt. eigenvalues -- 2.72424 2.90684 2.90691 3.04066 3.16387 Alpha virt. eigenvalues -- 3.21896 3.21898 3.40193 3.40200 3.63706 Alpha virt. eigenvalues -- 4.11364 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.418918 -0.021353 -0.021351 -0.017554 0.003407 -0.001440 2 H -0.021353 0.418901 -0.021344 -0.017560 -0.001442 -0.001443 3 H -0.021351 -0.021344 0.418905 -0.017562 -0.001444 0.003407 4 B -0.017554 -0.017560 -0.017562 3.582066 0.417364 0.417370 5 H 0.003407 -0.001442 -0.001444 0.417364 0.766763 -0.020032 6 H -0.001440 -0.001443 0.003407 0.417370 -0.020032 0.766739 7 H -0.001443 0.003406 -0.001440 0.417371 -0.020033 -0.020028 8 N 0.338535 0.338542 0.338537 0.182996 -0.027588 -0.027588 7 8 1 H -0.001443 0.338535 2 H 0.003406 0.338542 3 H -0.001440 0.338537 4 B 0.417371 0.182996 5 H -0.020033 -0.027588 6 H -0.020028 -0.027588 7 H 0.766725 -0.027580 8 N -0.027580 6.475564 Mulliken atomic charges: 1 1 H 0.302281 2 H 0.302292 3 H 0.302293 4 B 0.035508 5 H -0.116996 6 H -0.116984 7 H -0.116977 8 N -0.591417 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 4 B -0.315449 8 N 0.315449 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 127.1430 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.5639 Y= 0.0002 Z= 0.0002 Tot= 5.5639 Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.4446 YY= -15.5734 ZZ= -15.5732 XY= -2.0063 XZ= -0.7407 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0858 YY= -0.0430 ZZ= -0.0428 XY= -2.0063 XZ= -0.7407 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -15.5489 YYY= -17.3264 ZZZ= -4.7031 XYY= -7.8980 XXY= -5.5682 XXZ= -2.0571 XZZ= -7.2732 YZZ= -5.1333 YYZ= -3.5908 XYZ= -0.2672 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -102.6112 YYYY= -47.1296 ZZZZ= -35.1364 XXXY= -5.6063 XXXZ= -2.0688 YYYX= -7.7548 YYYZ= -3.9482 ZZZX= -3.7167 ZZZY= -1.5031 XXYY= -24.6066 XXZZ= -22.8733 YYZZ= -13.7869 XXYZ= -0.7417 YYXZ= -0.2137 ZZXY= -2.8872 N-N= 4.044311119040D+01 E-N=-2.729738162034D+02 KE= 8.236795415403D+01 1|1|UNPC-CHWS-267|FOpt|RB3LYP|6-31G(d,p)|B1H6N1|CJL10|19-Nov-2012|0||# opt b3lyp/6-31g(d,p) geom=connectivity nosymm||NH3BH3 opt||0,1|H,-1.1 562827024,1.1310543352,-0.4237707427|H,-1.1561139879,-0.5070235911,-0. 2556030412|H,-1.1560280881,0.4577314627,1.0789999271|B,0.8767163385,0. 3605417113,0.1331334621|H,1.1813488985,-0.5881685528,0.819365967|H,1.1 814256444,0.2405233941,-1.0315372158|H,1.1815868841,1.429107873,0.6116 144651|N,-0.7909614371,0.3606059276,0.1331668884||Version=EM64W-G09Rev C.01|HF=-83.2246893|RMSD=2.764e-009|RMSF=1.788e-005|Dipole=-2.1890059, 0.0000813,0.0000801|Quadrupole=0.0637962,-0.0319624,-0.0318338,-1.4916 219,-0.5507161,0.0002652|PG=C01 [X(B1H6N1)]||@ WHEN A MATHEMATICIAN ENGAGED IN INVESTIGATING PHYSICAL ACTIONS AND RESULTS HAS ARRIVED AT HIS CONCLUSIONS, MAY THEY NOT BE EXPRESSED IN COMMON LANGUAGE AS FULLY, CLEARLY, AND DEFINITELY AS IN MATHEMATICAL FORMULAE? - LETTER FROM M. FARADAY TO J.C. MAXWELL, 1857. Job cpu time: 0 days 0 hours 1 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 19 15:35:01 2012.