Entering Link 1 = C:\G09W\l1.exe PID= 212. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 07-Dec-2009 ****************************************** %chk=C:\Documents and Settings\sb807\My Documents\2.Computational Lab-Mod2\Part 3 - Mini project\NaBH4_OPT_MP2.chk ------------------------------------ # opt mp2/6-31g(d) geom=connectivity ------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Na 1.78879 -0.02155 -0.00028 H -0.66121 0.02556 -1.34946 H -0.66121 -0.06866 1.3489 H -1.33621 1.14687 0.04052 H -1.33621 -1.18997 -0.04108 B -0.66121 -0.02155 -0.00028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.45 estimate D2E/DX2 ! ! R2 R(2,6) 1.35 estimate D2E/DX2 ! ! R3 R(3,6) 1.35 estimate D2E/DX2 ! ! R4 R(4,6) 1.35 estimate D2E/DX2 ! ! R5 R(5,6) 1.35 estimate D2E/DX2 ! ! A1 A(1,6,2) 90.0 estimate D2E/DX2 ! ! A2 A(1,6,3) 90.0 estimate D2E/DX2 ! ! A3 A(1,6,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A5 A(2,6,4) 90.0 estimate D2E/DX2 ! ! A6 A(2,6,5) 90.0 estimate D2E/DX2 ! ! A7 A(3,6,4) 90.0 estimate D2E/DX2 ! ! A8 A(3,6,5) 90.0 estimate D2E/DX2 ! ! A9 A(4,6,5) 120.0 estimate D2E/DX2 ! ! D1 D(1,6,4,2) 90.0 estimate D2E/DX2 ! ! D2 D(1,6,5,2) -90.0 estimate D2E/DX2 ! ! D3 D(1,6,4,3) -90.0 estimate D2E/DX2 ! ! D4 D(1,6,5,3) 90.0 estimate D2E/DX2 ! ! D5 D(1,6,5,4) 180.0 estimate D2E/DX2 ! ! D6 D(2,6,5,4) -90.0 estimate D2E/DX2 ! ! D7 D(3,6,5,4) 90.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 31 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 1.788793 -0.021550 -0.000282 2 1 0 -0.661207 0.025564 -1.349460 3 1 0 -0.661207 -0.068664 1.348896 4 1 0 -1.336207 1.146872 0.040520 5 1 0 -1.336207 -1.189972 -0.041084 6 5 0 -0.661207 -0.021550 -0.000282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Na 0.000000 2 H 2.797320 0.000000 3 H 2.797320 2.700000 0.000000 4 H 3.336540 1.909188 1.909188 0.000000 5 H 3.336540 1.909188 1.909188 2.338269 0.000000 6 B 2.450000 1.350000 1.350000 1.350000 1.350000 6 6 B 0.000000 Stoichiometry BH4Na Framework group C2V[C2(BNa),SGV(H2),SGV'(H2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 1.170000 2 1 0 0.000000 1.350000 -1.280000 3 1 0 0.000000 -1.350000 -1.280000 4 1 0 -1.169134 0.000000 -1.955000 5 1 0 1.169134 0.000000 -1.955000 6 5 0 0.000000 0.000000 -1.280000 --------------------------------------------------------------------- Rotational constants (GHZ): 78.6133802 8.1210233 8.0029193 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 96 primitive gaussians, 42 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 28.9011664662 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 22 2 9 9 NBsUse= 42 1.00D-06 NBFU= 22 2 9 9 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.60D-02 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A1) Virtual (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) The electronic state of the initial guess is 1-A1. 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=1252205. SCF Done: E(RHF) = -188.706775437 A.U. after 11 cycles Convg = 0.6978D-08 -V/T = 2.0023 ExpMin= 2.60D-02 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 42 NBasis= 42 NAE= 10 NBE= 10 NFC= 6 NFV= 0 NROrb= 36 NOA= 4 NOB= 4 NVA= 32 NVB= 32 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4731684546D-02 E2= -0.9842063479D-02 alpha-beta T2 = 0.5180107366D-01 E2= -0.1013838348D+00 beta-beta T2 = 0.4731684546D-02 E2= -0.9842063479D-02 ANorm= 0.1030176899D+01 E2 = -0.1210679618D+00 EUMP2 = -0.18882784339851D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1228658. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=7.65D-03 Max=6.49D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.85D-03 Max=2.87D-02 LinEq1: Iter= 2 NonCon= 1 RMS=5.97D-04 Max=4.85D-03 LinEq1: Iter= 3 NonCon= 1 RMS=8.86D-05 Max=5.00D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.55D-05 Max=1.06D-04 LinEq1: Iter= 5 NonCon= 1 RMS=2.01D-06 Max=1.48D-05 LinEq1: Iter= 6 NonCon= 1 RMS=2.61D-07 Max=1.91D-06 LinEq1: Iter= 7 NonCon= 1 RMS=3.04D-08 Max=2.33D-07 LinEq1: Iter= 8 NonCon= 1 RMS=3.86D-09 Max=2.99D-08 LinEq1: Iter= 9 NonCon= 1 RMS=5.12D-10 Max=3.14D-09 LinEq1: Iter= 10 NonCon= 0 RMS=3.88D-11 Max=2.43D-10 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) Virtual (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -40.52923 -7.52312 -2.84215 -1.56398 -1.56324 Alpha occ. eigenvalues -- -1.56317 -0.63028 -0.42215 -0.36894 -0.25982 Alpha virt. eigenvalues -- -0.01510 0.03969 0.04168 0.08245 0.10775 Alpha virt. eigenvalues -- 0.16807 0.18656 0.19056 0.29704 0.34705 Alpha virt. eigenvalues -- 0.40537 0.44334 0.44367 0.45172 0.48416 Alpha virt. eigenvalues -- 0.53459 0.53819 0.63459 0.80807 0.81248 Alpha virt. eigenvalues -- 0.81327 1.03071 1.19596 1.25292 1.26992 Alpha virt. eigenvalues -- 1.30170 1.57982 1.65387 1.85270 1.98983 Alpha virt. eigenvalues -- 2.22770 3.92154 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Na 10.210223 0.079667 0.079667 -0.032172 -0.032172 0.161524 2 H 0.079667 0.691611 -0.002636 -0.043638 -0.043638 0.296912 3 H 0.079667 -0.002636 0.691611 -0.043638 -0.043638 0.296912 4 H -0.032172 -0.043638 -0.043638 0.818484 0.003012 0.391662 5 H -0.032172 -0.043638 -0.043638 0.003012 0.818484 0.391662 6 B 0.161524 0.296912 0.296912 0.391662 0.391662 3.850613 Mulliken atomic charges: 1 1 Na 0.533262 2 H 0.021722 3 H 0.021722 4 H -0.093709 5 H -0.093709 6 B -0.389287 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.533262 6 B -0.533262 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 184.5385 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 9.3497 Tot= 9.3497 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.5743 YY= -17.3686 ZZ= -17.5001 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7600 YY= 0.4458 ZZ= 0.3142 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 59.4401 XYY= 0.0000 XXY= 0.0000 XXZ= 16.2962 XZZ= 0.0000 YZZ= 0.0000 YYZ= 10.9554 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -46.6777 YYYY= -49.0073 ZZZZ= -221.0863 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.1206 XXZZ= -48.1992 YYZZ= -38.4622 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.890116646624D+01 E-N=-5.089493331158D+02 KE= 1.882656109348D+02 Symmetry A1 KE= 1.624400690086D+02 Symmetry A2 KE= 1.386681360635D-33 Symmetry B1 KE= 1.292041320541D+01 Symmetry B2 KE= 1.290512872083D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 -0.004693692 0.000000000 0.000000000 2 1 0.044468768 -0.001312685 0.037590384 3 1 0.044468768 0.001312685 -0.037590384 4 1 0.002668497 -0.039071533 -0.001364408 5 1 0.002668497 0.039071533 0.001364408 6 5 -0.089580838 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.089580838 RMS 0.031536887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.037613297 RMS 0.025483435 Search for a local minimum. Step number 1 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.02789 0.05777 0.06349 0.06563 0.11315 Eigenvalues --- 0.11941 0.16000 0.16000 0.16304 0.16304 Eigenvalues --- 0.16304 0.163041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-7.64334502D-02 EMin= 2.78870648D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.444 Iteration 1 RMS(Cart)= 0.07497675 RMS(Int)= 0.00409363 Iteration 2 RMS(Cart)= 0.00402636 RMS(Int)= 0.00117397 Iteration 3 RMS(Cart)= 0.00000869 RMS(Int)= 0.00117395 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00117395 ClnCor: largest displacement from symmetrization is 1.40D-02 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.62983 -0.00469 0.00000 -0.01553 -0.01553 4.61430 R2 2.55113 -0.03761 0.00000 -0.06973 -0.06980 2.48133 R3 2.55113 -0.03761 0.00000 -0.06973 -0.06980 2.48133 R4 2.55113 -0.03519 0.00000 -0.06524 -0.07071 2.48042 R5 2.55113 -0.03519 0.00000 -0.06524 -0.07071 2.48042 A1 1.57080 -0.03094 0.00000 -0.09521 -0.09548 1.47532 A2 1.57080 -0.03094 0.00000 -0.09521 -0.09548 1.47532 A3 2.09440 0.01466 0.00000 0.02752 0.02910 2.12349 A4 2.09440 0.01466 0.00000 0.02752 0.02910 2.12349 A5 1.57080 0.01031 0.00000 0.04081 0.05007 1.62086 A6 1.57080 0.02063 0.00000 0.05440 0.05007 1.62086 A7 1.57080 0.01031 0.00000 0.04081 0.05007 1.62086 A8 1.57080 0.02063 0.00000 0.05440 0.05007 1.62086 A9 2.09440 -0.02932 0.00000 -0.05505 -0.05819 2.03620 D1 1.57080 -0.02977 0.00000 -0.08638 -0.08133 1.48947 D2 -1.57080 0.02382 0.00000 0.07853 0.08133 -1.48947 D3 -1.57080 0.02977 0.00000 0.08638 0.08133 -1.48947 D4 1.57080 -0.02382 0.00000 -0.07853 -0.08133 1.48947 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.57080 -0.02382 0.00000 -0.07853 -0.08133 -1.65213 D7 1.57080 0.02382 0.00000 0.07853 0.08133 1.65213 Item Value Threshold Converged? Maximum Force 0.037613 0.000450 NO RMS Force 0.025483 0.000300 NO Maximum Displacement 0.168878 0.001800 NO RMS Displacement 0.075206 0.001200 NO Predicted change in Energy=-3.012758D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 1.744766 -0.021550 -0.000282 2 1 0 -0.571841 0.024067 -1.306566 3 1 0 -0.571841 -0.067166 1.306002 4 1 0 -1.386101 1.094925 0.038706 5 1 0 -1.386101 -1.138024 -0.039270 6 5 0 -0.697017 -0.021550 -0.000282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Na 0.000000 2 H 2.659911 0.000000 3 H 2.659911 2.614161 0.000000 4 H 3.324208 1.902502 1.902502 0.000000 5 H 3.324208 1.902502 1.902502 2.234310 0.000000 6 B 2.441783 1.313061 1.313061 1.312582 1.312582 6 6 B 0.000000 Stoichiometry BH4Na Framework group C2V[C2(BNa),SGV(H2),SGV'(H2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 1.155193 2 1 0 0.000000 1.307081 -1.161413 3 1 0 0.000000 -1.307081 -1.161413 4 1 0 -1.117155 0.000000 -1.975674 5 1 0 1.117155 0.000000 -1.975674 6 5 0 0.000000 0.000000 -1.286590 --------------------------------------------------------------------- Rotational constants (GHZ): 84.8056644 8.2799656 8.1559548 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 96 primitive gaussians, 42 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 29.4119617425 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 22 2 9 9 NBsUse= 42 1.00D-06 NBFU= 22 2 9 9 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) Virtual (A1) (B1) (B2) (A1) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (B2) (B1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.60D-02 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1252205. SCF Done: E(RHF) = -188.742895320 A.U. after 10 cycles Convg = 0.3314D-08 -V/T = 2.0019 ExpMin= 2.60D-02 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 42 NBasis= 42 NAE= 10 NBE= 10 NFC= 6 NFV= 0 NROrb= 36 NOA= 4 NOB= 4 NVA= 32 NVB= 32 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4555642776D-02 E2= -0.9730503846D-02 alpha-beta T2 = 0.4714885940D-01 E2= -0.9847665260D-01 beta-beta T2 = 0.4555642776D-02 E2= -0.9730503846D-02 ANorm= 0.1027745175D+01 E2 = -0.1179376603D+00 EUMP2 = -0.18886083297980D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1228658. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=7.03D-03 Max=6.32D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=2.47D-03 Max=2.35D-02 LinEq1: Iter= 2 NonCon= 1 RMS=4.72D-04 Max=3.70D-03 LinEq1: Iter= 3 NonCon= 1 RMS=7.03D-05 Max=4.11D-04 LinEq1: Iter= 4 NonCon= 1 RMS=1.17D-05 Max=7.67D-05 LinEq1: Iter= 5 NonCon= 1 RMS=1.06D-06 Max=6.66D-06 LinEq1: Iter= 6 NonCon= 1 RMS=1.28D-07 Max=9.95D-07 LinEq1: Iter= 7 NonCon= 1 RMS=1.63D-08 Max=1.21D-07 LinEq1: Iter= 8 NonCon= 1 RMS=1.65D-09 Max=1.09D-08 LinEq1: Iter= 9 NonCon= 1 RMS=2.34D-10 Max=1.91D-09 LinEq1: Iter= 10 NonCon= 0 RMS=1.99D-11 Max=1.24D-10 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 -0.006251922 0.000000000 0.000000000 2 1 0.042151747 -0.001094536 0.031343424 3 1 0.042151747 0.001094536 -0.031343424 4 1 0.003521032 -0.030828413 -0.001076552 5 1 0.003521032 0.030828413 0.001076552 6 5 -0.085093637 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.085093637 RMS 0.028605230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030724832 RMS 0.022558813 Search for a local minimum. Step number 2 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.30D-02 DEPred=-3.01D-02 R= 1.09D+00 SS= 1.41D+00 RLast= 3.05D-01 DXNew= 5.0454D-01 9.1493D-01 Trust test= 1.09D+00 RLast= 3.05D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Linear search step of 0.610 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.14788278 RMS(Int)= 0.01694526 Iteration 2 RMS(Cart)= 0.01593323 RMS(Int)= 0.00645392 Iteration 3 RMS(Cart)= 0.00012960 RMS(Int)= 0.00645299 Iteration 4 RMS(Cart)= 0.00000115 RMS(Int)= 0.00645299 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00645299 ClnCor: largest displacement from symmetrization is 2.28D-03 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.61430 -0.00625 -0.03106 0.00000 -0.03106 4.58324 R2 2.48133 -0.02720 -0.13961 0.00000 -0.13961 2.34171 R3 2.48133 -0.02720 -0.13961 0.00000 -0.13961 2.34171 R4 2.48042 -0.02810 -0.14142 0.00000 -0.14049 2.33993 R5 2.48042 -0.02810 -0.14142 0.00000 -0.14049 2.33993 A1 1.47532 -0.03072 -0.19095 0.00000 -0.19183 1.28349 A2 1.47532 -0.03072 -0.19095 0.00000 -0.19183 1.28349 A3 2.12349 0.01122 0.05819 0.00000 0.05506 2.17855 A4 2.12349 0.01122 0.05819 0.00000 0.05506 2.17855 A5 1.62086 0.01196 0.10014 0.00000 0.11246 1.73332 A6 1.62086 0.02202 0.10014 0.00000 0.11246 1.73332 A7 1.62086 0.01196 0.10014 0.00000 0.11246 1.73332 A8 1.62086 0.02202 0.10014 0.00000 0.11246 1.73332 A9 2.03620 -0.02244 -0.11639 0.00000 -0.11012 1.92608 D1 1.48947 -0.02875 -0.16266 0.00000 -0.15664 1.33282 D2 -1.48947 0.02256 0.16266 0.00000 0.15664 -1.33282 D3 -1.48947 0.02875 0.16266 0.00000 0.15664 -1.33282 D4 1.48947 -0.02256 -0.16266 0.00000 -0.15664 1.33282 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.65213 -0.02256 -0.16266 0.00000 -0.15664 -1.80877 D7 1.65213 0.02256 0.16266 0.00000 0.15664 1.80877 Item Value Threshold Converged? Maximum Force 0.030725 0.000450 NO RMS Force 0.022559 0.000300 NO Maximum Displacement 0.301179 0.001800 NO RMS Displacement 0.145720 0.001200 NO Predicted change in Energy=-5.561394D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 1.661738 -0.021550 -0.000282 2 1 0 -0.412464 0.019924 -1.187946 3 1 0 -0.412464 -0.063024 1.187382 4 1 0 -1.470676 0.994342 0.035194 5 1 0 -1.470676 -1.037442 -0.035758 6 5 0 -0.763610 -0.021550 -0.000282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Na 0.000000 2 H 2.390519 0.000000 3 H 2.390519 2.376777 0.000000 4 H 3.293223 1.888220 1.888220 0.000000 5 H 3.293223 1.888220 1.888220 2.033022 0.000000 6 B 2.425348 1.239181 1.239181 1.238240 1.238240 6 6 B 0.000000 Stoichiometry BH4Na Framework group C2V[C2(BNa),SGV(H2),SGV'(H2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 1.126999 2 1 0 0.000000 1.188388 -0.947203 3 1 0 0.000000 -1.188388 -0.947203 4 1 0 -1.016511 0.000000 -2.005416 5 1 0 1.016511 0.000000 -2.005416 6 5 0 0.000000 0.000000 -1.298349 --------------------------------------------------------------------- Rotational constants (GHZ): 102.5235246 8.5784902 8.4686828 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 96 primitive gaussians, 42 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.5533191468 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 22 2 9 9 NBsUse= 42 1.00D-06 NBFU= 22 2 9 9 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (A1) (A1) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.60D-02 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1252205. SCF Done: E(RHF) = -188.797754774 A.U. after 10 cycles Convg = 0.1794D-08 -V/T = 2.0008 ExpMin= 2.60D-02 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 42 NBasis= 42 NAE= 10 NBE= 10 NFC= 6 NFV= 0 NROrb= 36 NOA= 4 NOB= 4 NVA= 32 NVB= 32 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.4256439936D-02 E2= -0.9563777060D-02 alpha-beta T2 = 0.4072438073D-01 E2= -0.9421231939D-01 beta-beta T2 = 0.4256439936D-02 E2= -0.9563777060D-02 ANorm= 0.1024322830D+01 E2 = -0.1133398735D+00 EUMP2 = -0.18891109464719D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1228658. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.95D-03 Max=4.49D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.86D-03 Max=1.49D-02 LinEq1: Iter= 2 NonCon= 1 RMS=3.06D-04 Max=2.03D-03 LinEq1: Iter= 3 NonCon= 1 RMS=4.17D-05 Max=2.47D-04 LinEq1: Iter= 4 NonCon= 1 RMS=7.46D-06 Max=5.11D-05 LinEq1: Iter= 5 NonCon= 1 RMS=6.65D-07 Max=4.85D-06 LinEq1: Iter= 6 NonCon= 1 RMS=7.30D-08 Max=6.23D-07 LinEq1: Iter= 7 NonCon= 1 RMS=8.61D-09 Max=6.99D-08 LinEq1: Iter= 8 NonCon= 1 RMS=6.39D-10 Max=3.24D-09 LinEq1: Iter= 9 NonCon= 0 RMS=6.10D-11 Max=5.08D-10 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 -0.006624626 0.000000000 0.000000000 2 1 0.034280296 -0.000384692 0.011016137 3 1 0.034280296 0.000384692 -0.011016137 4 1 0.000429335 -0.007768098 -0.000271268 5 1 0.000429335 0.007768098 0.000271268 6 5 -0.062794636 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.062794636 RMS 0.019295276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023217390 RMS 0.014010459 Search for a local minimum. Step number 3 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 Use linear search instead of GDIIS. Eigenvalues --- 0.02678 0.04511 0.05794 0.06970 0.09971 Eigenvalues --- 0.11264 0.14510 0.16000 0.16275 0.16304 Eigenvalues --- 0.16304 0.199261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-1.75989236D-02 EMin= 2.67824321D-02 Quartic linear search produced a step of 0.81352. Iteration 1 RMS(Cart)= 0.15306196 RMS(Int)= 0.03594749 Iteration 2 RMS(Cart)= 0.03939656 RMS(Int)= 0.00219690 Iteration 3 RMS(Cart)= 0.00111390 RMS(Int)= 0.00179231 Iteration 4 RMS(Cart)= 0.00000144 RMS(Int)= 0.00179231 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00179231 ClnCor: largest displacement from symmetrization is 2.96D-02 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58324 -0.00662 -0.02527 -0.07593 -0.10120 4.48204 R2 2.34171 -0.00086 -0.11358 0.11205 -0.00194 2.33977 R3 2.34171 -0.00086 -0.11358 0.11205 -0.00194 2.33977 R4 2.33993 -0.00663 -0.11429 0.06205 -0.06393 2.27600 R5 2.33993 -0.00663 -0.11429 0.06205 -0.06393 2.27600 A1 1.28349 -0.02322 -0.15606 -0.12684 -0.28027 1.00322 A2 1.28349 -0.02322 -0.15606 -0.12684 -0.28027 1.00322 A3 2.17855 0.00390 0.04479 -0.01956 0.02706 2.20561 A4 2.17855 0.00390 0.04479 -0.01956 0.02706 2.20561 A5 1.73332 0.01000 0.09149 0.04951 0.16194 1.89527 A6 1.73332 0.01760 0.09149 0.08205 0.16194 1.89527 A7 1.73332 0.01000 0.09149 0.04951 0.16194 1.89527 A8 1.73332 0.01760 0.09149 0.08205 0.16194 1.89527 A9 1.92608 -0.00780 -0.08958 0.03913 -0.05411 1.87197 D1 1.33282 -0.02152 -0.12743 -0.12104 -0.23630 1.09652 D2 -1.33282 0.01638 0.12743 0.09904 0.23630 -1.09652 D3 -1.33282 0.02152 0.12743 0.12104 0.23630 -1.09652 D4 1.33282 -0.01638 -0.12743 -0.09904 -0.23630 1.09652 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -1.80877 -0.01638 -0.12743 -0.09904 -0.23630 -2.04507 D7 1.80877 0.01638 0.12743 0.09904 0.23630 2.04507 Item Value Threshold Converged? Maximum Force 0.023217 0.000450 NO RMS Force 0.014010 0.000300 NO Maximum Displacement 0.418090 0.001800 NO RMS Displacement 0.181798 0.001200 NO Predicted change in Energy=-3.556555D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 1.514952 -0.021550 -0.000282 2 1 0 -0.191220 0.014886 -1.043663 3 1 0 -0.191220 -0.057986 1.043099 4 1 0 -1.571089 0.947630 0.033562 5 1 0 -1.571089 -0.990730 -0.034127 6 5 0 -0.856844 -0.021550 -0.000282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Na 0.000000 2 H 2.000249 0.000000 3 H 2.000249 2.088035 0.000000 4 H 3.234827 1.983549 1.983549 0.000000 5 H 3.234827 1.983549 1.983549 1.939542 0.000000 6 B 2.371796 1.238155 1.238155 1.204409 1.204409 6 6 B 0.000000 Stoichiometry BH4Na Framework group C2V[C2(BNa),SGV(H2),SGV'(H2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 1.072170 2 1 0 0.000000 1.044017 -0.634002 3 1 0 0.000000 -1.044017 -0.634002 4 1 0 -0.969771 0.000000 -2.013871 5 1 0 0.969771 0.000000 -2.013871 6 5 0 0.000000 0.000000 -1.299626 --------------------------------------------------------------------- Rotational constants (GHZ): 123.4850909 9.1479295 9.0982967 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 96 primitive gaussians, 42 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.9513194649 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 22 2 9 9 NBsUse= 42 1.00D-06 NBFU= 22 2 9 9 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A1) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A1) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.60D-02 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1252205. SCF Done: E(RHF) = -188.828807848 A.U. after 10 cycles Convg = 0.2017D-08 -V/T = 2.0000 ExpMin= 2.60D-02 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 42 NBasis= 42 NAE= 10 NBE= 10 NFC= 6 NFV= 0 NROrb= 36 NOA= 4 NOB= 4 NVA= 32 NVB= 32 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3880264382D-02 E2= -0.8945382424D-02 alpha-beta T2 = 0.3730502564D-01 E2= -0.9080004137D-01 beta-beta T2 = 0.3880264382D-02 E2= -0.8945382424D-02 ANorm= 0.1022284478D+01 E2 = -0.1086908062D+00 EUMP2 = -0.18893749865396D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1228658. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.33D-03 Max=3.30D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.59D-03 Max=9.21D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.02D-04 Max=1.31D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.78D-05 Max=1.68D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.77D-06 Max=1.83D-05 LinEq1: Iter= 5 NonCon= 1 RMS=2.66D-07 Max=1.79D-06 LinEq1: Iter= 6 NonCon= 1 RMS=3.10D-08 Max=2.97D-07 LinEq1: Iter= 7 NonCon= 1 RMS=2.74D-09 Max=2.22D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.63D-10 Max=1.68D-09 LinEq1: Iter= 9 NonCon= 0 RMS=2.33D-11 Max=1.62D-10 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 0.012261879 0.000000000 0.000000000 2 1 0.001455657 0.000106462 -0.003048667 3 1 0.001455657 -0.000106462 0.003048667 4 1 0.002534683 0.007026274 0.000245363 5 1 0.002534683 -0.007026274 -0.000245363 6 5 -0.020242560 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.020242560 RMS 0.006212313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012261879 RMS 0.003893984 Search for a local minimum. Step number 4 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -2.64D-02 DEPred=-3.56D-02 R= 7.42D-01 SS= 1.41D+00 RLast= 7.87D-01 DXNew= 8.4853D-01 2.3619D+00 Trust test= 7.42D-01 RLast= 7.87D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.02553 0.05239 0.06435 0.07700 0.10881 Eigenvalues --- 0.11270 0.13812 0.16000 0.16256 0.16304 Eigenvalues --- 0.16304 0.202311000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.31620674D-03 EMin= 2.55318744D-02 Quartic linear search produced a step of -0.04377. Iteration 1 RMS(Cart)= 0.03644793 RMS(Int)= 0.00040763 Iteration 2 RMS(Cart)= 0.00033163 RMS(Int)= 0.00016525 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00016525 ClnCor: largest displacement from symmetrization is 8.05D-04 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48204 0.01226 0.00443 0.18328 0.18771 4.66976 R2 2.33977 0.00335 0.00008 0.01759 0.01767 2.35745 R3 2.33977 0.00335 0.00008 0.01759 0.01767 2.35745 R4 2.27600 0.00416 0.00280 0.01968 0.02279 2.29880 R5 2.27600 0.00416 0.00280 0.01968 0.02279 2.29880 A1 1.00322 0.00054 0.01227 -0.02992 -0.01797 0.98525 A2 1.00322 0.00054 0.01227 -0.02992 -0.01797 0.98525 A3 2.20561 -0.00389 -0.00118 -0.02795 -0.02910 2.17651 A4 2.20561 -0.00389 -0.00118 -0.02795 -0.02910 2.17651 A5 1.89527 -0.00220 -0.00709 0.00346 -0.00438 1.89089 A6 1.89527 -0.00193 -0.00709 0.00258 -0.00438 1.89089 A7 1.89527 -0.00220 -0.00709 0.00346 -0.00438 1.89089 A8 1.89527 -0.00193 -0.00709 0.00258 -0.00438 1.89089 A9 1.87197 0.00778 0.00237 0.05590 0.05820 1.93017 D1 1.09652 -0.00077 0.01034 -0.03489 -0.02484 1.07168 D2 -1.09652 0.00059 -0.01034 0.03547 0.02484 -1.07168 D3 -1.09652 0.00077 -0.01034 0.03489 0.02484 -1.07168 D4 1.09652 -0.00059 0.01034 -0.03547 -0.02484 1.07168 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -2.04507 -0.00059 0.01034 -0.03547 -0.02484 -2.06991 D7 2.04507 0.00059 -0.01034 0.03547 0.02484 2.06991 Item Value Threshold Converged? Maximum Force 0.012262 0.000450 NO RMS Force 0.003894 0.000300 NO Maximum Displacement 0.127759 0.001800 NO RMS Displacement 0.036367 0.001200 NO Predicted change in Energy=-1.769102D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 1.582559 -0.021550 -0.000282 2 1 0 -0.199126 0.014735 -1.039331 3 1 0 -0.199126 -0.057834 1.038767 4 1 0 -1.581166 0.977897 0.034619 5 1 0 -1.581166 -1.020997 -0.035184 6 5 0 -0.888570 -0.021550 -0.000282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Na 0.000000 2 H 2.062848 0.000000 3 H 2.062848 2.079364 0.000000 4 H 3.318022 1.997770 1.997770 0.000000 5 H 3.318022 1.997770 1.997770 2.000113 0.000000 6 B 2.471130 1.247506 1.247506 1.216471 1.216471 6 6 B 0.000000 Stoichiometry BH4Na Framework group C2V[C2(BNa),SGV(H2),SGV'(H2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 1.112323 2 1 0 0.000000 1.039682 -0.669362 3 1 0 0.000000 -1.039682 -0.669362 4 1 0 -1.000056 0.000000 -2.051401 5 1 0 1.000056 0.000000 -2.051401 6 5 0 0.000000 0.000000 -1.358806 --------------------------------------------------------------------- Rotational constants (GHZ): 120.4811810 8.4964448 8.4732368 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 96 primitive gaussians, 42 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 31.1007859568 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 22 2 9 9 NBsUse= 42 1.00D-06 NBFU= 22 2 9 9 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A1) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.60D-02 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1252205. SCF Done: E(RHF) = -188.831133796 A.U. after 8 cycles Convg = 0.5560D-08 -V/T = 2.0004 ExpMin= 2.60D-02 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 42 NBasis= 42 NAE= 10 NBE= 10 NFC= 6 NFV= 0 NROrb= 36 NOA= 4 NOB= 4 NVA= 32 NVB= 32 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3887102399D-02 E2= -0.8866317965D-02 alpha-beta T2 = 0.3755654931D-01 E2= -0.9062897040D-01 beta-beta T2 = 0.3887102399D-02 E2= -0.8866317965D-02 ANorm= 0.1022414179D+01 E2 = -0.1083616063D+00 EUMP2 = -0.18893949540249D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1228658. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.39D-03 Max=3.39D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.63D-03 Max=9.87D-03 LinEq1: Iter= 2 NonCon= 1 RMS=2.05D-04 Max=1.35D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.81D-05 Max=1.69D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.69D-06 Max=1.80D-05 LinEq1: Iter= 5 NonCon= 1 RMS=2.90D-07 Max=2.06D-06 LinEq1: Iter= 6 NonCon= 1 RMS=3.52D-08 Max=3.40D-07 LinEq1: Iter= 7 NonCon= 1 RMS=3.11D-09 Max=2.37D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.84D-10 Max=1.68D-09 LinEq1: Iter= 9 NonCon= 0 RMS=2.54D-11 Max=1.85D-10 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 0.000968119 0.000000000 0.000000000 2 1 0.001768641 0.000046505 -0.001331720 3 1 0.001768641 -0.000046505 0.001331720 4 1 0.003703603 0.000474935 0.000016585 5 1 0.003703603 -0.000474935 -0.000016585 6 5 -0.011912606 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011912606 RMS 0.003167017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004071139 RMS 0.001505814 Search for a local minimum. Step number 5 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -2.00D-03 DEPred=-1.77D-03 R= 1.13D+00 SS= 1.41D+00 RLast= 2.15D-01 DXNew= 1.4270D+00 6.4626D-01 Trust test= 1.13D+00 RLast= 2.15D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.02573 0.04157 0.06171 0.08572 0.11138 Eigenvalues --- 0.11620 0.12176 0.16000 0.16304 0.16304 Eigenvalues --- 0.17371 0.206791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-4.13457815D-04 EMin= 2.57301652D-02 Quartic linear search produced a step of 0.28598. Iteration 1 RMS(Cart)= 0.01249771 RMS(Int)= 0.00037528 Iteration 2 RMS(Cart)= 0.00032640 RMS(Int)= 0.00022352 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00022352 ClnCor: largest displacement from symmetrization is 2.82D-04 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.66976 0.00097 0.05368 -0.00051 0.05317 4.72293 R2 2.35745 0.00209 0.00505 0.01463 0.01968 2.37713 R3 2.35745 0.00209 0.00505 0.01463 0.01968 2.37713 R4 2.29880 -0.00172 0.00652 -0.01613 -0.00950 2.28929 R5 2.29880 -0.00172 0.00652 -0.01613 -0.00950 2.28929 A1 0.98525 -0.00030 -0.00514 -0.01114 -0.01642 0.96883 A2 0.98525 -0.00030 -0.00514 -0.01114 -0.01642 0.96883 A3 2.17651 -0.00204 -0.00832 -0.01624 -0.02440 2.15210 A4 2.17651 -0.00204 -0.00832 -0.01624 -0.02440 2.15210 A5 1.89089 -0.00099 -0.00125 -0.00203 -0.00390 1.88698 A6 1.89089 -0.00066 -0.00125 -0.00238 -0.00390 1.88698 A7 1.89089 -0.00099 -0.00125 -0.00203 -0.00390 1.88698 A8 1.89089 -0.00066 -0.00125 -0.00238 -0.00390 1.88698 A9 1.93017 0.00407 0.01664 0.03248 0.04881 1.97898 D1 1.07168 -0.00097 -0.00711 -0.01478 -0.02210 1.04958 D2 -1.07168 0.00076 0.00711 0.01499 0.02210 -1.04958 D3 -1.07168 0.00097 0.00711 0.01478 0.02210 -1.04958 D4 1.07168 -0.00076 -0.00711 -0.01499 -0.02210 1.04958 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -2.06991 -0.00076 -0.00711 -0.01499 -0.02210 -2.09201 D7 2.06991 0.00076 0.00711 0.01499 0.02210 2.09201 Item Value Threshold Converged? Maximum Force 0.004071 0.000450 NO RMS Force 0.001506 0.000300 NO Maximum Displacement 0.040520 0.001800 NO RMS Displacement 0.012392 0.001200 NO Predicted change in Energy=-2.811080D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 1.589255 -0.021550 -0.000282 2 1 0 -0.197696 0.014634 -1.036460 3 1 0 -0.197696 -0.057734 1.035896 4 1 0 -1.575237 0.990291 0.035052 5 1 0 -1.575237 -1.033390 -0.035616 6 5 0 -0.910013 -0.021550 -0.000282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Na 0.000000 2 H 2.065954 0.000000 3 H 2.065954 2.073619 0.000000 4 H 3.322511 1.999416 1.999416 0.000000 5 H 3.322511 1.999416 1.999416 2.024914 0.000000 6 B 2.499268 1.257923 1.257923 1.211443 1.211443 6 6 B 0.000000 Stoichiometry BH4Na Framework group C2V[C2(BNa),SGV(H2),SGV'(H2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 1.119961 2 1 0 0.000000 1.036809 -0.666989 3 1 0 0.000000 -1.036809 -0.666989 4 1 0 -1.012457 0.000000 -2.044531 5 1 0 1.012457 0.000000 -2.044531 6 5 0 0.000000 0.000000 -1.379306 --------------------------------------------------------------------- Rotational constants (GHZ): 119.3916024 8.3551899 8.3413183 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 96 primitive gaussians, 42 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.9344786535 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 22 2 9 9 NBsUse= 42 1.00D-06 NBFU= 22 2 9 9 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A1) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 2.60D-02 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 0 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 0 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=1252205. SCF Done: E(RHF) = -188.831713459 A.U. after 8 cycles Convg = 0.5273D-08 -V/T = 2.0005 ExpMin= 2.60D-02 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 42 NBasis= 42 NAE= 10 NBE= 10 NFC= 6 NFV= 0 NROrb= 36 NOA= 4 NOB= 4 NVA= 32 NVB= 32 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3876830392D-02 E2= -0.8817350630D-02 alpha-beta T2 = 0.3754899681D-01 E2= -0.9046674218D-01 beta-beta T2 = 0.3876830392D-02 E2= -0.8817350630D-02 ANorm= 0.1022400439D+01 E2 = -0.1081014434D+00 EUMP2 = -0.18893981490269D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1228658. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.40D-03 Max=3.52D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.64D-03 Max=1.01D-02 LinEq1: Iter= 2 NonCon= 1 RMS=2.04D-04 Max=1.33D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.80D-05 Max=1.69D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.45D-06 Max=1.72D-05 LinEq1: Iter= 5 NonCon= 1 RMS=2.88D-07 Max=2.02D-06 LinEq1: Iter= 6 NonCon= 1 RMS=3.57D-08 Max=3.42D-07 LinEq1: Iter= 7 NonCon= 1 RMS=3.18D-09 Max=2.35D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.87D-10 Max=1.68D-09 LinEq1: Iter= 9 NonCon= 0 RMS=2.62D-11 Max=1.86D-10 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 -0.000562222 0.000000000 0.000000000 2 1 -0.000543747 -0.000002951 0.000084495 3 1 -0.000543747 0.000002951 -0.000084495 4 1 0.000944008 0.000530773 0.000018535 5 1 0.000944008 -0.000530773 -0.000018535 6 5 -0.000238301 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000944008 RMS 0.000429789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001371490 RMS 0.000466020 Search for a local minimum. Step number 6 out of a maximum of 31 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 DE= -3.20D-04 DEPred=-2.81D-04 R= 1.14D+00 SS= 1.41D+00 RLast= 1.04D-01 DXNew= 1.4270D+00 3.1302D-01 Trust test= 1.14D+00 RLast= 1.04D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.02568 0.04244 0.05933 0.08658 0.09775 Eigenvalues --- 0.11946 0.11953 0.16000 0.16304 0.16304 Eigenvalues --- 0.17918 0.208781000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 RFO step: Lambda=-3.88108139D-05 EMin= 2.56782856D-02 Quartic linear search produced a step of 0.08379. Iteration 1 RMS(Cart)= 0.00528857 RMS(Int)= 0.00002168 Iteration 2 RMS(Cart)= 0.00001657 RMS(Int)= 0.00001009 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001009 ClnCor: largest displacement from symmetrization is 9.22D-05 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72293 -0.00056 0.00446 -0.00952 -0.00506 4.71787 R2 2.37713 -0.00038 0.00165 -0.00243 -0.00078 2.37635 R3 2.37713 -0.00038 0.00165 -0.00243 -0.00078 2.37635 R4 2.28929 -0.00007 -0.00080 0.00120 0.00037 2.28967 R5 2.28929 -0.00007 -0.00080 0.00120 0.00037 2.28967 A1 0.96883 0.00029 -0.00138 0.00377 0.00237 0.97120 A2 0.96883 0.00029 -0.00138 0.00377 0.00237 0.97120 A3 2.15210 -0.00069 -0.00204 -0.00499 -0.00702 2.14508 A4 2.15210 -0.00069 -0.00204 -0.00499 -0.00702 2.14508 A5 1.88698 -0.00047 -0.00033 -0.00433 -0.00462 1.88237 A6 1.88698 -0.00049 -0.00033 -0.00422 -0.00462 1.88237 A7 1.88698 -0.00047 -0.00033 -0.00433 -0.00462 1.88237 A8 1.88698 -0.00049 -0.00033 -0.00422 -0.00462 1.88237 A9 1.97898 0.00137 0.00409 0.00997 0.01404 1.99302 D1 1.04958 0.00008 -0.00185 0.00204 0.00022 1.04980 D2 -1.04958 -0.00007 0.00185 -0.00210 -0.00022 -1.04980 D3 -1.04958 -0.00008 0.00185 -0.00204 -0.00022 -1.04980 D4 1.04958 0.00007 -0.00185 0.00210 0.00022 1.04980 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -2.09201 0.00007 -0.00185 0.00210 0.00022 -2.09179 D7 2.09201 -0.00007 0.00185 -0.00210 -0.00022 2.09179 Item Value Threshold Converged? Maximum Force 0.001371 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.011384 0.001800 NO RMS Displacement 0.005283 0.001200 NO Predicted change in Energy=-2.129303D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 1.585582 -0.021550 -0.000282 2 1 0 -0.201382 0.014681 -1.037806 3 1 0 -0.201382 -0.057781 1.037242 4 1 0 -1.569213 0.995098 0.035220 5 1 0 -1.569213 -1.038198 -0.035784 6 5 0 -0.911006 -0.021550 -0.000282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Na 0.000000 2 H 2.066642 0.000000 3 H 2.066642 2.076313 0.000000 4 H 3.314750 1.995887 1.995887 0.000000 5 H 3.314750 1.995887 1.995887 2.034535 0.000000 6 B 2.496588 1.257511 1.257511 1.211639 1.211639 6 6 B 0.000000 Stoichiometry BH4Na Framework group C2V[C2(BNa),SGV(H2),SGV'(H2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 1.118323 2 1 0 0.000000 1.038156 -0.668641 3 1 0 0.000000 -1.038156 -0.668641 4 1 0 -1.017268 0.000000 -2.036472 5 1 0 1.017268 0.000000 -2.036472 6 5 0 0.000000 0.000000 -1.378265 --------------------------------------------------------------------- Rotational constants (GHZ): 118.6818793 8.3765885 8.3645901 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 96 primitive gaussians, 42 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.9542777769 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 22 2 9 9 NBsUse= 42 1.00D-06 NBFU= 22 2 9 9 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A1) 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=1252205. SCF Done: E(RHF) = -188.831709759 A.U. after 7 cycles Convg = 0.7438D-08 -V/T = 2.0005 ExpMin= 2.60D-02 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 42 NBasis= 42 NAE= 10 NBE= 10 NFC= 6 NFV= 0 NROrb= 36 NOA= 4 NOB= 4 NVA= 32 NVB= 32 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3879335311D-02 E2= -0.8822588451D-02 alpha-beta T2 = 0.3755930174D-01 E2= -0.9048518984D-01 beta-beta T2 = 0.3879335311D-02 E2= -0.8822588451D-02 ANorm= 0.1022407929D+01 E2 = -0.1081303667D+00 EUMP2 = -0.18893984012525D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1228658. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.41D-03 Max=3.50D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.64D-03 Max=1.02D-02 LinEq1: Iter= 2 NonCon= 1 RMS=2.05D-04 Max=1.32D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.80D-05 Max=1.68D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.42D-06 Max=1.71D-05 LinEq1: Iter= 5 NonCon= 1 RMS=2.90D-07 Max=1.99D-06 LinEq1: Iter= 6 NonCon= 1 RMS=3.60D-08 Max=3.44D-07 LinEq1: Iter= 7 NonCon= 1 RMS=3.21D-09 Max=2.35D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.90D-10 Max=1.71D-09 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-11 Max=1.88D-10 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 -0.000423343 0.000000000 0.000000000 2 1 -0.000056731 -0.000006340 0.000181557 3 1 -0.000056731 0.000006340 -0.000181557 4 1 0.000274000 -0.000068718 -0.000002400 5 1 0.000274000 0.000068718 0.000002400 6 5 -0.000011196 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000423343 RMS 0.000151180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000423343 RMS 0.000144825 Search for a local minimum. Step number 7 out of a maximum of 31 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 4 5 6 7 DE= -2.52D-05 DEPred=-2.13D-05 R= 1.18D+00 SS= 1.41D+00 RLast= 2.05D-02 DXNew= 1.4270D+00 6.1461D-02 Trust test= 1.18D+00 RLast= 2.05D-02 DXMaxT set to 8.49D-01 Eigenvalues --- 0.02569 0.04321 0.05892 0.06838 0.10063 Eigenvalues --- 0.12024 0.12338 0.16000 0.16304 0.16304 Eigenvalues --- 0.18428 0.202731000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-1.40381123D-06. DIIS coeffs: 1.22559 -0.22559 Iteration 1 RMS(Cart)= 0.00183358 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000104 RMS(Int)= 0.00000163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000163 ClnCor: largest displacement from symmetrization is 1.54D-05 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.71787 -0.00042 -0.00114 -0.00513 -0.00627 4.71159 R2 2.37635 -0.00018 -0.00018 -0.00082 -0.00099 2.37536 R3 2.37635 -0.00018 -0.00018 -0.00082 -0.00099 2.37536 R4 2.28967 -0.00021 0.00008 -0.00085 -0.00076 2.28891 R5 2.28967 -0.00021 0.00008 -0.00085 -0.00076 2.28891 A1 0.97120 -0.00003 0.00054 -0.00047 0.00006 0.97126 A2 0.97120 -0.00003 0.00054 -0.00047 0.00006 0.97126 A3 2.14508 -0.00012 -0.00158 -0.00005 -0.00164 2.14345 A4 2.14508 -0.00012 -0.00158 -0.00005 -0.00164 2.14345 A5 1.88237 -0.00006 -0.00104 0.00021 -0.00084 1.88152 A6 1.88237 -0.00004 -0.00104 0.00019 -0.00084 1.88152 A7 1.88237 -0.00006 -0.00104 0.00021 -0.00084 1.88152 A8 1.88237 -0.00004 -0.00104 0.00019 -0.00084 1.88152 A9 1.99302 0.00023 0.00317 0.00010 0.00328 1.99629 D1 1.04980 -0.00006 0.00005 -0.00045 -0.00040 1.04940 D2 -1.04980 0.00005 -0.00005 0.00046 0.00040 -1.04940 D3 -1.04980 0.00006 -0.00005 0.00045 0.00040 -1.04940 D4 1.04980 -0.00005 0.00005 -0.00046 -0.00040 1.04940 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -2.09179 -0.00005 0.00005 -0.00046 -0.00040 -2.09220 D7 2.09179 0.00005 -0.00005 0.00046 0.00040 2.09220 Item Value Threshold Converged? Maximum Force 0.000423 0.000450 YES RMS Force 0.000145 0.000300 YES Maximum Displacement 0.006191 0.001800 NO RMS Displacement 0.001834 0.001200 NO Predicted change in Energy=-2.380767D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 1.582306 -0.021550 -0.000282 2 1 0 -0.201696 0.014668 -1.037415 3 1 0 -0.201696 -0.057767 1.036851 4 1 0 -1.567284 0.995837 0.035246 5 1 0 -1.567284 -1.038936 -0.035810 6 5 0 -0.910962 -0.021550 -0.000282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Na 0.000000 2 H 2.063885 0.000000 3 H 2.063885 2.075530 0.000000 4 H 3.310024 1.994523 1.994523 0.000000 5 H 3.310024 1.994523 1.994523 2.036013 0.000000 6 B 2.493268 1.256986 1.256986 1.211237 1.211237 6 6 B 0.000000 Stoichiometry BH4Na Framework group C2V[C2(BNa),SGV(H2),SGV'(H2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 1.116676 2 1 0 0.000000 1.037765 -0.667326 3 1 0 0.000000 -1.037765 -0.667326 4 1 0 -1.018007 0.000000 -2.032914 5 1 0 1.018007 0.000000 -2.032914 6 5 0 0.000000 0.000000 -1.376592 --------------------------------------------------------------------- Rotational constants (GHZ): 118.6430311 8.3992100 8.3877967 Standard basis: 6-31G(d) (6D, 7F) There are 22 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 9 symmetry adapted basis functions of B2 symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 42 basis functions, 96 primitive gaussians, 42 cartesian basis functions 10 alpha electrons 10 beta electrons nuclear repulsion energy 30.9861819239 Hartrees. NAtoms= 6 NActive= 6 NUniq= 4 SFac= 1.69D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 42 RedAO= T NBF= 22 2 9 9 NBsUse= 42 1.00D-06 NBFU= 22 2 9 9 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A1) 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=1252205. SCF Done: E(RHF) = -188.831703859 A.U. after 7 cycles Convg = 0.2553D-08 -V/T = 2.0004 ExpMin= 2.60D-02 ExpMax= 9.99D+03 ExpMxC= 1.50D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 7 42 NBasis= 42 NAE= 10 NBE= 10 NFC= 6 NFV= 0 NROrb= 36 NOA= 4 NOB= 4 NVA= 32 NVB= 32 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 7 to 10 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.3879325983D-02 E2= -0.8825423671D-02 alpha-beta T2 = 0.3754699128D-01 E2= -0.9048798916D-01 beta-beta T2 = 0.3879325983D-02 E2= -0.8825423671D-02 ANorm= 0.1022401899D+01 E2 = -0.1081388365D+00 EUMP2 = -0.18893984269562D+03 IDoAtm=111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=1228658. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0. LinEq1: Iter= 0 NonCon= 1 RMS=5.40D-03 Max=3.50D-02 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.64D-03 Max=1.02D-02 LinEq1: Iter= 2 NonCon= 1 RMS=2.05D-04 Max=1.31D-03 LinEq1: Iter= 3 NonCon= 1 RMS=1.80D-05 Max=1.67D-04 LinEq1: Iter= 4 NonCon= 1 RMS=2.40D-06 Max=1.69D-05 LinEq1: Iter= 5 NonCon= 1 RMS=2.89D-07 Max=1.97D-06 LinEq1: Iter= 6 NonCon= 1 RMS=3.60D-08 Max=3.44D-07 LinEq1: Iter= 7 NonCon= 1 RMS=3.21D-09 Max=2.34D-08 LinEq1: Iter= 8 NonCon= 1 RMS=2.90D-10 Max=1.71D-09 LinEq1: Iter= 9 NonCon= 0 RMS=2.65D-11 Max=1.88D-10 Linear equations converged to 1.000D-10 1.000D-09 after 9 iterations. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 11 -0.000057080 0.000000000 0.000000000 2 1 -0.000015158 -0.000000409 0.000011720 3 1 -0.000015158 0.000000409 -0.000011720 4 1 0.000013008 -0.000040649 -0.000001419 5 1 0.000013008 0.000040649 0.000001419 6 5 0.000061381 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061381 RMS 0.000025174 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000057080 RMS 0.000019206 Search for a local minimum. Step number 8 out of a maximum of 31 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 4 5 6 7 8 DE= -2.57D-06 DEPred=-2.38D-06 R= 1.08D+00 SS= 1.41D+00 RLast= 7.90D-03 DXNew= 1.4270D+00 2.3700D-02 Trust test= 1.08D+00 RLast= 7.90D-03 DXMaxT set to 8.49D-01 Eigenvalues --- 0.02568 0.04076 0.05880 0.06890 0.09863 Eigenvalues --- 0.12044 0.12299 0.16000 0.16304 0.16304 Eigenvalues --- 0.18666 0.195091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-2.65296705D-08. DIIS coeffs: 1.13834 -0.16781 0.02947 Iteration 1 RMS(Cart)= 0.00024345 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000025 ClnCor: largest displacement from symmetrization is 3.56D-06 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.71159 -0.00006 -0.00072 -0.00049 -0.00121 4.71038 R2 2.37536 -0.00002 -0.00011 -0.00006 -0.00018 2.37518 R3 2.37536 -0.00002 -0.00011 -0.00006 -0.00018 2.37518 R4 2.28891 -0.00004 -0.00012 -0.00010 -0.00021 2.28869 R5 2.28891 -0.00004 -0.00012 -0.00010 -0.00021 2.28869 A1 0.97126 0.00000 -0.00006 0.00027 0.00021 0.97147 A2 0.97126 0.00000 -0.00006 0.00027 0.00021 0.97147 A3 2.14345 0.00001 -0.00002 0.00016 0.00014 2.14359 A4 2.14345 0.00001 -0.00002 0.00016 0.00014 2.14359 A5 1.88152 0.00000 0.00002 -0.00005 -0.00003 1.88149 A6 1.88152 0.00000 0.00002 -0.00005 -0.00003 1.88149 A7 1.88152 0.00000 0.00002 -0.00005 -0.00003 1.88149 A8 1.88152 0.00000 0.00002 -0.00005 -0.00003 1.88149 A9 1.99629 -0.00001 0.00004 -0.00032 -0.00029 1.99601 D1 1.04940 0.00001 -0.00006 0.00030 0.00024 1.04963 D2 -1.04940 0.00000 0.00006 -0.00030 -0.00024 -1.04963 D3 -1.04940 -0.00001 0.00006 -0.00030 -0.00024 -1.04963 D4 1.04940 0.00000 -0.00006 0.00030 0.00024 1.04963 D5 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D6 -2.09220 0.00000 -0.00006 0.00030 0.00024 -2.09196 D7 2.09220 0.00000 0.00006 -0.00030 -0.00024 2.09196 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000781 0.001800 YES RMS Displacement 0.000244 0.001200 YES Predicted change in Energy=-5.192695D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.4933 -DE/DX = -0.0001 ! ! R2 R(2,6) 1.257 -DE/DX = 0.0 ! ! R3 R(3,6) 1.257 -DE/DX = 0.0 ! ! R4 R(4,6) 1.2112 -DE/DX = 0.0 ! ! R5 R(5,6) 1.2112 -DE/DX = 0.0 ! ! A1 A(1,6,2) 55.6492 -DE/DX = 0.0 ! ! A2 A(1,6,3) 55.6492 -DE/DX = 0.0 ! ! A3 A(1,6,4) 122.8104 -DE/DX = 0.0 ! ! A4 A(1,6,5) 122.8104 -DE/DX = 0.0 ! ! A5 A(2,6,4) 107.8033 -DE/DX = 0.0 ! ! A6 A(2,6,5) 107.8033 -DE/DX = 0.0 ! ! A7 A(3,6,4) 107.8033 -DE/DX = 0.0 ! ! A8 A(3,6,5) 107.8033 -DE/DX = 0.0 ! ! A9 A(4,6,5) 114.3792 -DE/DX = 0.0 ! ! D1 D(1,6,4,2) 60.126 -DE/DX = 0.0 ! ! D2 D(1,6,5,2) -60.126 -DE/DX = 0.0 ! ! D3 D(1,6,4,3) -60.126 -DE/DX = 0.0 ! ! D4 D(1,6,5,3) 60.126 -DE/DX = 0.0 ! ! D5 D(1,6,5,4) 180.0 -DE/DX = 0.0 ! ! D6 D(2,6,5,4) -119.874 -DE/DX = 0.0 ! ! D7 D(3,6,5,4) 119.874 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 1.582306 -0.021550 -0.000282 2 1 0 -0.201696 0.014668 -1.037415 3 1 0 -0.201696 -0.057767 1.036851 4 1 0 -1.567284 0.995837 0.035246 5 1 0 -1.567284 -1.038936 -0.035810 6 5 0 -0.910962 -0.021550 -0.000282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Na 0.000000 2 H 2.063885 0.000000 3 H 2.063885 2.075530 0.000000 4 H 3.310024 1.994523 1.994523 0.000000 5 H 3.310024 1.994523 1.994523 2.036013 0.000000 6 B 2.493268 1.256986 1.256986 1.211237 1.211237 6 6 B 0.000000 Stoichiometry BH4Na Framework group C2V[C2(BNa),SGV(H2),SGV'(H2)] Deg. of freedom 5 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 11 0 0.000000 0.000000 1.116676 2 1 0 0.000000 1.037765 -0.667326 3 1 0 0.000000 -1.037765 -0.667326 4 1 0 -1.018007 0.000000 -2.032914 5 1 0 1.018007 0.000000 -2.032914 6 5 0 0.000000 0.000000 -1.376592 --------------------------------------------------------------------- Rotational constants (GHZ): 118.6430311 8.3992100 8.3877967 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -40.52348 -7.47578 -2.83833 -1.56058 -1.56021 Alpha occ. eigenvalues -- -1.55981 -0.64875 -0.39625 -0.38123 -0.37829 Alpha virt. eigenvalues -- -0.01535 0.04000 0.04713 0.08881 0.11614 Alpha virt. eigenvalues -- 0.18849 0.19410 0.26776 0.33334 0.35736 Alpha virt. eigenvalues -- 0.36967 0.44228 0.44272 0.51360 0.52924 Alpha virt. eigenvalues -- 0.55545 0.61260 0.65453 0.73080 0.76148 Alpha virt. eigenvalues -- 0.78551 1.06943 1.20680 1.26283 1.26452 Alpha virt. eigenvalues -- 1.38561 1.59963 1.82445 2.13712 2.19338 Alpha virt. eigenvalues -- 2.22129 3.96191 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Na 10.099332 0.110683 0.110683 -0.007134 -0.007134 0.094301 2 H 0.110683 0.876995 -0.046989 -0.027072 -0.027072 0.288577 3 H 0.110683 -0.046989 0.876995 -0.027072 -0.027072 0.288577 4 H -0.007134 -0.027072 -0.027072 0.753267 -0.012477 0.419788 5 H -0.007134 -0.027072 -0.027072 -0.012477 0.753267 0.419788 6 B 0.094301 0.288577 0.288577 0.419788 0.419788 3.539387 Mulliken atomic charges: 1 1 Na 0.599268 2 H -0.175123 3 H -0.175123 4 H -0.099301 5 H -0.099301 6 B -0.050419 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Na 0.599268 6 B -0.599268 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 167.6226 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 9.4362 Tot= 9.4362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.7095 YY= -17.6526 ZZ= -15.4219 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1149 YY= -1.0579 ZZ= 1.1728 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 52.9907 XYY= 0.0000 XXY= 0.0000 XXZ= 14.6240 XZZ= 0.0000 YZZ= 0.0000 YYZ= 12.1255 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.7966 YYYY= -39.6499 ZZZZ= -190.1705 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -12.0393 XXZZ= -40.2260 YYZZ= -35.0311 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.098618192387D+01 E-N=-5.137391950091D+02 KE= 1.887488518211D+02 Symmetry A1 KE= 1.626878015130D+02 Symmetry A2 KE= 2.954578295733D-33 Symmetry B1 KE= 1.305983950361D+01 Symmetry B2 KE= 1.300121080454D+01 1|1|UNPC-CH-LAPTOP-14|FOpt|RMP2-FC|6-31G(d)|B1H4Na1|SB807|07-Dec-2009| 0||# opt mp2/6-31g(d) geom=connectivity||Title Card Required||0,1|Na,1 .5823063786,-0.02154988,-0.0002821001|H,-0.2016961181,0.014667595,-1.0 374148972|H,-0.201696119,-0.057767355,1.0368506955|H,-1.5672838295,0.9 958365541,0.0352458155|H,-1.5672838295,-1.0389363141,-0.0358100183|B,- 0.9109617531,-0.02154988,-0.0002821011||Version=IA32W-G09RevA.02|State =1-A1|HF=-188.8317039|MP2=-188.9398427|RMSD=2.553e-009|RMSF=2.517e-005 |Dipole=3.6361564,0.,0.|PG=C02V [C2(B1Na1),SGV(H2),SGV'(H2)]||@ HE THAT WALD REACHE THE SWEITE ROSE SULD NOW AND THEN BE SCRATCHED WT THE SCHARPE BREERES. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 17:27:28 2009.