Entering Link 1 = C:\G09W\l1.exe PID= 2760. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 11-Mar-2011 ****************************************** %chk=\\icfs16.cc.ic.ac.uk\bw08\Desktop\BCl4- opt.chk ----------------------------------- # opt b3lyp/6-31g geom=connectivity ----------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------- BCl4opt ------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 B -0.55224 0.55224 0. Cl 0.07111 1.43376 -1.52685 Cl -2.42224 0.55226 0. Cl 0.07107 -1.21082 0. Cl 0.07111 1.43376 1.52685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.87 estimate D2E/DX2 ! ! R2 R(1,3) 1.87 estimate D2E/DX2 ! ! R3 R(1,4) 1.87 estimate D2E/DX2 ! ! R4 R(1,5) 1.87 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,5) 109.4713 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,3) -120.0 estimate D2E/DX2 ! ! D2 D(2,1,5,3) 120.0 estimate D2E/DX2 ! ! D3 D(2,1,5,4) -120.0 estimate D2E/DX2 ! ! D4 D(3,1,5,4) 120.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 24 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.552239 0.552239 0.000000 2 17 0 0.071105 1.433757 -1.526849 3 17 0 -2.422239 0.552262 0.000000 4 17 0 0.071073 -1.210822 0.000000 5 17 0 0.071105 1.433757 1.526849 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 Cl 1.870000 0.000000 3 Cl 1.870000 3.053697 0.000000 4 Cl 1.870000 3.053697 3.053697 0.000000 5 Cl 1.870000 3.053698 3.053697 3.053697 0.000000 Fill: no match for NOp= 2 IAt= 2 RMin= 1.59D+00 Fill: no match for NOp= 2 IAt= 3 RMin= 2.29D+00 Fill: no match for NOp= 2 IAt= 4 RMin= 2.34D+00 Fill: no match for NOp= 2 IAt= 5 RMin= 1.21D+00 Error permuting atoms in Fill, NOp= 2 RMinMx= 2.34D+00 LPerm: 1 0 0 0 0 Symmetry turned off: Internal error in symmetry package. Rotational constants (GHZ): 1.5498296 1.5498294 1.5498289 Standard basis: 6-31G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 61 basis functions, 206 primitive gaussians, 61 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 396.7000444772 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 61 RedAO= T NBF= 61 NBsUse= 61 1.00D-06 NBFU= 61 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 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=2734863. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1865.81903009 A.U. after 12 cycles Convg = 0.1262D-08 -V/T = 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.33953-101.33953-101.33952-101.33950 -9.27524 Alpha occ. eigenvalues -- -9.27524 -9.27523 -9.27514 -7.03662 -7.03660 Alpha occ. eigenvalues -- -7.03660 -7.03659 -7.02877 -7.02877 -7.02877 Alpha occ. eigenvalues -- -7.02876 -7.02875 -7.02875 -7.02874 -7.02874 Alpha occ. eigenvalues -- -6.72207 -0.70318 -0.63881 -0.63880 -0.63880 Alpha occ. eigenvalues -- -0.33929 -0.25288 -0.25288 -0.25288 -0.16840 Alpha occ. eigenvalues -- -0.16839 -0.14819 -0.14819 -0.14819 -0.12323 Alpha occ. eigenvalues -- -0.12323 -0.12323 Alpha virt. eigenvalues -- 0.22282 0.24868 0.24868 0.24868 0.47153 Alpha virt. eigenvalues -- 0.53946 0.53948 0.53951 0.59324 0.59682 Alpha virt. eigenvalues -- 0.59683 0.59684 0.61682 0.61686 0.69784 Alpha virt. eigenvalues -- 0.69788 0.69788 0.71241 0.71244 0.71247 Alpha virt. eigenvalues -- 0.84498 0.84500 0.84500 1.27645 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 4.272545 0.240048 0.240016 0.240051 0.240048 2 Cl 0.240048 17.239540 -0.095921 -0.095921 -0.095926 3 Cl 0.240016 -0.095921 17.239586 -0.095930 -0.095921 4 Cl 0.240051 -0.095921 -0.095930 17.239543 -0.095921 5 Cl 0.240048 -0.095926 -0.095921 -0.095921 17.239540 Mulliken atomic charges: 1 1 B -0.232709 2 Cl -0.191820 3 Cl -0.191831 4 Cl -0.191821 5 Cl -0.191820 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.232709 2 Cl -0.191820 3 Cl -0.191831 4 Cl -0.191821 5 Cl -0.191820 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 1160.3358 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6526 Y= -2.6526 Z= 0.0000 Tot= 3.7514 Quadrupole moment (field-independent basis, Debye-Ang): XX= -68.7140 YY= -68.7142 ZZ= -67.2491 XY= 1.4646 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4882 YY= -0.4884 ZZ= 0.9767 XY= 1.4646 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 120.6396 YYY= -106.2694 ZZZ= 0.0000 XYY= 33.7376 XXY= -37.9467 XXZ= 0.0000 XZZ= 32.9286 YZZ= -43.0902 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -596.2988 YYYY= -563.3474 ZZZZ= -452.9982 XXXY= 66.6220 XXXZ= 0.0000 YYYX= 53.4229 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -186.6050 XXZZ= -165.6485 YYZZ= -178.0817 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 19.7606 N-N= 3.967000444772D+02 E-N=-5.243809777696D+03 KE= 1.862875971056D+03 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 5 0.000026097 -0.000022068 0.000000000 2 17 0.006771148 0.009583983 -0.016602914 3 17 -0.020332294 0.000024824 0.000000000 4 17 0.006763901 -0.019170721 0.000000000 5 17 0.006771148 0.009583983 0.016602914 ------------------------------------------------------------------- Cartesian Forces: Max 0.020332294 RMS 0.010498847 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020332294 RMS 0.010867337 Search for a local minimum. Step number 1 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 R4 A1 R1 0.21296 R2 0.00000 0.21296 R3 0.00000 0.00000 0.21296 R4 0.00000 0.00000 0.00000 0.21296 A1 0.00000 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.00000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 A4 0.00000 0.00000 0.00000 0.00000 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.07852 0.08846 0.13441 0.21296 0.21296 Eigenvalues --- 0.21296 0.21296 0.25000 0.25000 RFO step: Lambda=-7.49965106D-03 EMin= 7.85153733D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04929356 RMS(Int)= 0.00000207 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.53379 0.02033 0.00000 0.09222 0.09222 3.62601 R2 3.53379 0.02033 0.00000 0.09223 0.09223 3.62601 R3 3.53379 0.02033 0.00000 0.09221 0.09221 3.62600 R4 3.53379 0.02033 0.00000 0.09222 0.09222 3.62601 A1 1.91063 -0.00001 0.00000 -0.00011 -0.00011 1.91053 A2 1.91063 0.00000 0.00000 0.00006 0.00006 1.91070 A3 1.91063 0.00001 0.00000 0.00004 0.00004 1.91067 A4 1.91063 0.00001 0.00000 0.00006 0.00006 1.91069 A5 1.91063 -0.00002 0.00000 -0.00011 -0.00011 1.91052 A6 1.91063 0.00001 0.00000 0.00006 0.00006 1.91070 D1 -2.09439 0.00000 0.00000 0.00006 0.00006 -2.09434 D2 2.09440 -0.00002 0.00000 -0.00018 -0.00018 2.09422 D3 -2.09439 -0.00001 0.00000 -0.00014 -0.00014 -2.09454 D4 2.09440 0.00000 0.00000 0.00004 0.00004 2.09443 Item Value Threshold Converged? Maximum Force 0.020332 0.000450 NO RMS Force 0.010867 0.000300 NO Maximum Displacement 0.092111 0.001800 NO RMS Displacement 0.049294 0.001200 NO Predicted change in Energy=-3.877387D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.552178 0.552189 -0.000001 2 17 0 0.087301 1.456771 -1.566716 3 17 0 -2.470982 0.552349 0.000004 4 17 0 0.087370 -1.256888 -0.000001 5 17 0 0.087296 1.456772 1.566715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 Cl 1.918801 0.000000 3 Cl 1.918804 3.133273 0.000000 4 Cl 1.918796 3.133455 3.133448 0.000000 5 Cl 1.918801 3.133431 3.133265 3.133456 0.000000 Symmetry turned off by external request. Stoichiometry BCl4(1-) Framework group C1[X(BCl4)] Deg. of freedom 9 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4720615 1.4720188 1.4719157 Standard basis: 6-31G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 61 basis functions, 206 primitive gaussians, 61 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 386.6108378722 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 61 RedAO= T NBF= 61 NBsUse= 61 1.00D-06 NBFU= 61 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= 2.52D+04 ExpMxC= 3.78D+03 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=2734863. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -1865.82280133 A.U. after 12 cycles Convg = 0.1289D-08 -V/T = 2.0017 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 5 0.000002540 -0.000019791 0.000000298 2 17 0.000305457 0.000419356 -0.000729527 3 17 -0.000898770 0.000010232 -0.000000400 4 17 0.000284786 -0.000829235 -0.000000013 5 17 0.000305988 0.000419438 0.000729642 ------------------------------------------------------------------- Cartesian Forces: Max 0.000898770 RMS 0.000460458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000898770 RMS 0.000476574 Search for a local minimum. Step number 2 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.77D-03 DEPred=-3.88D-03 R= 9.73D-01 SS= 1.41D+00 RLast= 1.84D-01 DXNew= 5.0454D-01 5.5332D-01 Trust test= 9.73D-01 RLast= 1.84D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.21240 R2 -0.00057 0.21238 R3 -0.00051 -0.00052 0.21250 R4 -0.00056 -0.00057 -0.00051 0.21240 A1 0.00005 0.00005 0.00005 0.00005 0.25000 A2 -0.00004 -0.00004 -0.00004 -0.00004 0.00000 A3 0.00002 0.00002 0.00002 0.00002 0.00000 A4 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 D1 0.00001 0.00001 0.00001 0.00001 0.00000 D2 -0.00005 -0.00005 -0.00005 -0.00005 0.00000 D3 -0.00004 -0.00004 -0.00004 -0.00004 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07852 0.08845 0.13441 0.21079 0.21296 Eigenvalues --- 0.21296 0.21297 0.25000 0.25000 RFO step: Lambda= 0.00000000D+00 EMin= 7.85158419D-02 Quartic linear search produced a step of 0.05230. Iteration 1 RMS(Cart)= 0.00257844 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62601 0.00090 0.00482 0.00002 0.00484 3.63085 R2 3.62601 0.00090 0.00482 0.00004 0.00486 3.63087 R3 3.62600 0.00088 0.00482 -0.00007 0.00475 3.63075 R4 3.62601 0.00090 0.00482 0.00002 0.00484 3.63085 A1 1.91053 0.00000 -0.00001 0.00002 0.00001 1.91054 A2 1.91070 0.00000 0.00000 -0.00001 -0.00001 1.91069 A3 1.91067 -0.00001 0.00000 -0.00004 -0.00003 1.91064 A4 1.91069 0.00000 0.00000 0.00002 0.00002 1.91071 A5 1.91052 0.00000 -0.00001 0.00003 0.00002 1.91054 A6 1.91070 0.00000 0.00000 -0.00001 -0.00001 1.91069 D1 -2.09434 0.00000 0.00000 -0.00003 -0.00002 -2.09436 D2 2.09422 0.00000 -0.00001 0.00002 0.00001 2.09423 D3 -2.09454 0.00000 -0.00001 0.00005 0.00004 -2.09449 D4 2.09443 0.00000 0.00000 0.00003 0.00003 2.09446 Item Value Threshold Converged? Maximum Force 0.000899 0.000450 NO RMS Force 0.000477 0.000300 NO Maximum Displacement 0.004888 0.001800 NO RMS Displacement 0.002578 0.001200 NO Predicted change in Energy=-7.393682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.552193 0.552173 0.000000 2 17 0 0.088172 1.457971 -1.568788 3 17 0 -2.473568 0.552339 0.000000 4 17 0 0.088224 -1.259262 -0.000001 5 17 0 0.088172 1.457972 1.568789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 Cl 1.921363 0.000000 3 Cl 1.921375 3.137480 0.000000 4 Cl 1.921310 3.137587 3.137623 0.000000 5 Cl 1.921364 3.137577 3.137481 3.137589 0.000000 Symmetry turned off by external request. Stoichiometry BCl4(1-) Framework group C1[X(BCl4)] Deg. of freedom 9 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4681363 1.4681001 1.4680344 Standard basis: 6-31G (6D, 7F) Integral buffers will be 262144 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 61 basis functions, 206 primitive gaussians, 61 cartesian basis functions 37 alpha electrons 37 beta electrons nuclear repulsion energy 386.0972382639 Hartrees. NAtoms= 5 NActive= 5 NUniq= 5 SFac= 1.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 61 RedAO= T NBF= 61 NBsUse= 61 1.00D-06 NBFU= 61 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=2734863. SCF Done: E(RB3LYP) = -1865.82280990 A.U. after 6 cycles Convg = 0.9702D-08 -V/T = 2.0017 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 5 0.000002672 -0.000012034 0.000000035 2 17 0.000004473 -0.000001535 -0.000000699 3 17 0.000000901 0.000010779 0.000000040 4 17 -0.000012438 0.000004485 0.000000068 5 17 0.000004393 -0.000001696 0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012438 RMS 0.000005710 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008375 RMS 0.000002499 Search for a local minimum. Step number 3 out of a maximum of 24 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -8.57D-06 DEPred=-7.39D-06 R= 1.16D+00 SS= 1.41D+00 RLast= 9.65D-03 DXNew= 8.4853D-01 2.8943D-02 Trust test= 1.16D+00 RLast= 9.65D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 R4 A1 R1 0.20568 R2 -0.00717 0.20590 R3 -0.00672 -0.00661 0.20679 R4 -0.00727 -0.00716 -0.00671 0.20571 A1 -0.00011 -0.00011 -0.00011 -0.00011 0.25000 A2 0.00013 0.00013 0.00012 0.00013 0.00000 A3 0.00024 0.00024 0.00023 0.00024 0.00000 A4 -0.00024 -0.00024 -0.00023 -0.00024 0.00000 A5 0.00000 0.00000 0.00000 0.00000 0.00000 A6 -0.00002 -0.00002 -0.00002 -0.00002 0.00000 D1 -0.00009 -0.00009 -0.00009 -0.00009 0.00000 D2 0.00013 0.00013 0.00012 0.00013 0.00000 D3 0.00024 0.00024 0.00023 0.00024 0.00000 D4 0.00011 0.00011 0.00011 0.00011 0.00000 A2 A3 A4 A5 A6 A2 0.25000 A3 0.00000 0.25000 A4 0.00000 0.00000 0.25000 A5 0.00000 0.00000 0.00000 0.25000 A6 0.00000 0.00000 0.00000 0.00000 0.25000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 D2 0.00000 0.00000 0.00000 0.00000 0.00000 D3 0.00000 0.00000 0.00000 0.00000 0.00000 D4 0.00000 0.00000 0.00000 0.00000 0.00000 D1 D2 D3 D4 D1 0.00230 D2 0.00000 0.00230 D3 0.00000 0.00000 0.00230 D4 0.00000 0.00000 0.00000 0.00230 ITU= 1 1 0 Eigenvalues --- 0.07852 0.08845 0.13441 0.18517 0.21296 Eigenvalues --- 0.21296 0.21298 0.25000 0.25000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99813 0.00187 Iteration 1 RMS(Cart)= 0.00000976 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.63085 0.00000 -0.00001 0.00001 0.00001 3.63086 R2 3.63087 0.00000 -0.00001 0.00000 -0.00001 3.63087 R3 3.63075 -0.00001 -0.00001 -0.00003 -0.00004 3.63071 R4 3.63085 0.00000 -0.00001 0.00001 0.00000 3.63086 A1 1.91054 0.00000 0.00000 -0.00001 -0.00001 1.91053 A2 1.91069 0.00000 0.00000 0.00001 0.00001 1.91070 A3 1.91064 0.00000 0.00000 -0.00001 -0.00001 1.91063 A4 1.91071 0.00000 0.00000 0.00000 0.00000 1.91071 A5 1.91054 0.00000 0.00000 -0.00001 -0.00001 1.91053 A6 1.91069 0.00000 0.00000 0.00001 0.00001 1.91070 D1 -2.09436 0.00000 0.00000 0.00000 0.00000 -2.09436 D2 2.09423 0.00000 0.00000 -0.00002 -0.00002 2.09421 D3 -2.09449 0.00000 0.00000 -0.00001 -0.00001 -2.09451 D4 2.09446 0.00000 0.00000 0.00001 0.00001 2.09447 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000024 0.001800 YES RMS Displacement 0.000010 0.001200 YES Predicted change in Energy=-2.340976D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.9214 -DE/DX = 0.0 ! ! R2 R(1,3) 1.9214 -DE/DX = 0.0 ! ! R3 R(1,4) 1.9213 -DE/DX = 0.0 ! ! R4 R(1,5) 1.9214 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.4659 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.4742 -DE/DX = 0.0 ! ! A3 A(2,1,5) 109.4714 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.4756 -DE/DX = 0.0 ! ! A5 A(3,1,5) 109.4659 -DE/DX = 0.0 ! ! A6 A(4,1,5) 109.4743 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) -119.998 -DE/DX = 0.0 ! ! D2 D(2,1,5,3) 119.9904 -DE/DX = 0.0 ! ! D3 D(2,1,5,4) -120.0057 -DE/DX = 0.0 ! ! D4 D(3,1,5,4) 120.004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 -0.552193 0.552173 0.000000 2 17 0 0.088172 1.457971 -1.568788 3 17 0 -2.473568 0.552339 0.000000 4 17 0 0.088224 -1.259262 -0.000001 5 17 0 0.088172 1.457972 1.568789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 B 0.000000 2 Cl 1.921363 0.000000 3 Cl 1.921375 3.137480 0.000000 4 Cl 1.921310 3.137587 3.137623 0.000000 5 Cl 1.921364 3.137577 3.137481 3.137589 0.000000 Symmetry turned off by external request. Stoichiometry BCl4(1-) Framework group C1[X(BCl4)] Deg. of freedom 9 Full point group C1 NOp 1 Rotational constants (GHZ): 1.4681363 1.4681001 1.4680344 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -101.34488-101.34487-101.34486-101.34484 -9.27928 Alpha occ. eigenvalues -- -9.27927 -9.27926 -9.27917 -7.04083 -7.04081 Alpha occ. eigenvalues -- -7.04080 -7.04079 -7.03291 -7.03291 -7.03290 Alpha occ. eigenvalues -- -7.03289 -7.03289 -7.03289 -7.03288 -7.03287 Alpha occ. eigenvalues -- -6.73828 -0.69260 -0.63758 -0.63756 -0.63755 Alpha occ. eigenvalues -- -0.33944 -0.24791 -0.24790 -0.24789 -0.16783 Alpha occ. eigenvalues -- -0.16782 -0.15040 -0.15039 -0.15039 -0.12819 Alpha occ. eigenvalues -- -0.12818 -0.12817 Alpha virt. eigenvalues -- 0.19223 0.23110 0.23112 0.23113 0.47477 Alpha virt. eigenvalues -- 0.53703 0.53705 0.53707 0.58197 0.58881 Alpha virt. eigenvalues -- 0.58881 0.58883 0.60852 0.60855 0.69706 Alpha virt. eigenvalues -- 0.69708 0.69710 0.71078 0.71080 0.71082 Alpha virt. eigenvalues -- 0.84318 0.84320 0.84321 1.24436 Condensed to atoms (all electrons): 1 2 3 4 5 1 B 4.172837 0.238681 0.238648 0.238675 0.238681 2 Cl 0.238681 17.221013 -0.080531 -0.080513 -0.080521 3 Cl 0.238648 -0.080531 17.221065 -0.080512 -0.080531 4 Cl 0.238675 -0.080513 -0.080512 17.220943 -0.080512 5 Cl 0.238681 -0.080521 -0.080531 -0.080512 17.221013 Mulliken atomic charges: 1 1 B -0.127522 2 Cl -0.218129 3 Cl -0.218139 4 Cl -0.218081 5 Cl -0.218129 Sum of Mulliken atomic charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B -0.127522 2 Cl -0.218129 3 Cl -0.218139 4 Cl -0.218081 5 Cl -0.218129 Sum of Mulliken charges with hydrogens summed into heavy atoms = -1.00000 Electronic spatial extent (au): = 1208.7187 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.6530 Y= -2.6532 Z= 0.0000 Tot= 3.7520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -69.2069 YY= -69.2067 ZZ= -67.7417 XY= 1.4652 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4885 YY= -0.4883 ZZ= 0.9767 XY= 1.4652 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 121.8971 YYY= -106.7771 ZZZ= 0.0000 XYY= 33.7909 XXY= -38.2199 XXZ= 0.0000 XZZ= 32.9812 YZZ= -43.6740 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -620.6293 YYYY= -585.9474 ZZZZ= -475.3794 XXXY= 67.3285 XXXZ= 0.0000 YYYX= 53.4815 YYYZ= -0.0001 ZZZX= 0.0000 ZZZY= -0.0001 XXYY= -194.0302 XXZZ= -172.9225 YYZZ= -186.0359 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 19.8358 N-N= 3.860972382639D+02 E-N=-5.222147070201D+03 KE= 1.862566206869D+03 1|1|UNPC-CHWS-LAP26|FOpt|RB3LYP|6-31G|B1Cl4(1-)|BW08|11-Mar-2011|0||# opt b3lyp/6-31g geom=connectivity||BCl4opt||-1,1|B,-0.55219325,0.55217 25108,0.0000001305|Cl,0.088171822,1.4579714345,-1.5687883508|Cl,-2.473 568475,0.5523392435,-0.0000001867|Cl,0.0882240094,-1.2592623565,-0.000 0005375|Cl,0.0881720736,1.4579723976,1.5687889446||Version=IA32W-G09Re vB.01|HF=-1865.8228099|RMSD=9.702e-009|RMSF=5.710e-006|Dipole=0.000172 8,-0.0002375,-0.0000007|Quadrupole=-0.3631536,-0.3630077,0.7261613,1.0 893643,-0.0000008,-0.0000047|PG=C01 [X(B1Cl4)]||@ WOE UNTO THEM THAT CALL EVIL GOOD, AND GOOD EVIL Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Mar 11 18:21:05 2011.