Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/350897/Gau-24342.inp" -scrdir="/scratch/webmo-13362/350897/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 24343. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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. 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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 D.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, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 21-Mar-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ 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=3,69=1/1; 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; ---- BCl3 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 B Cl 1 B1 Cl 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Variables: B1 1.79 B2 1.79 B3 1.79 A1 120. A2 120. D1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.79 estimate D2E/DX2 ! ! R2 R(1,3) 1.79 estimate D2E/DX2 ! ! R3 R(1,4) 1.79 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.790000 3 17 0 1.550185 0.000000 -0.895000 4 17 0 -1.550185 0.000000 -0.895000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.790000 0.000000 3 Cl 1.790000 3.100371 0.000000 4 Cl 1.790000 3.100371 3.100371 0.000000 Stoichiometry BCl3 Framework group D3H[O(B),3C2(Cl)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.790000 0.000000 3 17 0 1.550185 -0.895000 0.000000 4 17 0 -1.550185 -0.895000 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.0070351 3.0070351 1.5035175 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 184 primitive gaussians, 72 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 223.3667886646 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.67D-02 NBF= 32 7 21 12 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 32 7 21 12 ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') (A2') (E") (E") (A2") (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (E") (E") (A1") (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=4412567. 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. SCF Done: E(RHF) = -1403.25106313 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0005 ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 72 NBasis= 72 NAE= 28 NBE= 28 NFC= 16 NFV= 0 NROrb= 56 NOA= 12 NOB= 12 NVA= 44 NVB= 44 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 17 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2481873958D-01 E2= -0.6373528978D-01 alpha-beta T2 = 0.1275286858D+00 E2= -0.3411050886D+00 beta-beta T2 = 0.2481873958D-01 E2= -0.6373528978D-01 ANorm= 0.1084972887D+01 E2 = -0.4685756681D+00 EUMP2 = -0.14037196387969D+04 IDoAtm=1111 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 symmetry-blocked form, NReq=4378472. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=5.17D-03 Max=1.39D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.75D-03 Max=2.55D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.86D-04 Max=6.71D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=8.65D-05 Max=1.04D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=9.78D-06 Max=1.23D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=2.05D-06 Max=2.26D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.94D-07 Max=3.60D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.81D-08 Max=2.21D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.83D-09 Max=3.06D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.62D-10 Max=2.19D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=2.01D-11 Max=2.43D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (A1') (E') (E') (E") (E") (E') (E') (A1") (E") (E") (A2') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -104.85453-104.85453-104.85453 -10.58951 -10.58951 Alpha occ. eigenvalues -- -10.58949 -8.05833 -8.05833 -8.05833 -8.05600 Alpha occ. eigenvalues -- -8.05600 -8.05600 -8.05556 -8.05556 -8.05556 Alpha occ. eigenvalues -- -7.79723 -1.17464 -1.11978 -1.11978 -0.70746 Alpha occ. eigenvalues -- -0.60754 -0.60754 -0.55085 -0.49499 -0.49499 Alpha occ. eigenvalues -- -0.48618 -0.48618 -0.46417 Alpha virt. eigenvalues -- 0.06617 0.17229 0.24503 0.24503 0.43561 Alpha virt. eigenvalues -- 0.52080 0.52080 0.55809 0.57004 0.57004 Alpha virt. eigenvalues -- 0.59364 0.61784 0.61784 0.64212 0.64212 Alpha virt. eigenvalues -- 0.68479 0.70379 0.81031 0.83952 0.83952 Alpha virt. eigenvalues -- 0.95223 0.95223 1.11627 1.11627 1.11646 Alpha virt. eigenvalues -- 1.11783 1.11783 1.13306 1.13521 1.22484 Alpha virt. eigenvalues -- 1.22484 1.24616 1.28858 1.46923 1.46923 Alpha virt. eigenvalues -- 1.66396 1.66396 1.94956 2.07804 2.07804 Alpha virt. eigenvalues -- 3.66839 4.66115 4.70197 4.70197 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.675332 0.336983 0.336983 0.336983 2 Cl 0.336983 16.907905 -0.070158 -0.070158 3 Cl 0.336983 -0.070158 16.907905 -0.070158 4 Cl 0.336983 -0.070158 -0.070158 16.907905 Mulliken charges: 1 1 B 0.313718 2 Cl -0.104573 3 Cl -0.104573 4 Cl -0.104573 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.313718 2 Cl -0.104573 3 Cl -0.104573 4 Cl -0.104573 Electronic spatial extent (au): = 682.4551 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.1564 YY= -45.1564 ZZ= -42.7252 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.8104 YY= -0.8104 ZZ= 1.6208 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.4620 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.4620 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -398.7195 YYYY= -398.7195 ZZZZ= -47.9466 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -132.9065 XXZZ= -77.9511 YYZZ= -77.9511 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.233667886646D+02 E-N=-3.785813981952D+03 KE= 1.402484497389D+03 Symmetry A1 KE= 8.049021139372D+02 Symmetry A2 KE= 4.581799620454D+01 Symmetry B1 KE= 4.609306053060D+02 Symmetry B2 KE= 9.083378194108D+01 Calling FoFJK, ICntrl= 10002127 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 5 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 -0.028529429 3 17 -0.024707211 0.000000000 0.014264715 4 17 0.024707211 0.000000000 0.014264715 ------------------------------------------------------------------- Cartesian Forces: Max 0.028529429 RMS 0.014264715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028529429 RMS 0.018676896 Search for a local minimum. Step number 1 out of a maximum of 20 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 A1 A2 R1 0.26921 R2 0.00000 0.26921 R3 0.00000 0.00000 0.26921 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00370 ITU= 0 Eigenvalues --- 0.00370 0.25000 0.25000 0.26921 0.26921 Eigenvalues --- 0.26921 RFO step: Lambda=-8.78374427D-03 EMin= 3.70257075D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06718579 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.65D-12 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38261 -0.02853 0.00000 -0.10263 -0.10263 3.27998 R2 3.38261 -0.02853 0.00000 -0.10263 -0.10263 3.27998 R3 3.38261 -0.02853 0.00000 -0.10263 -0.10263 3.27998 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.028529 0.000450 NO RMS Force 0.018677 0.000300 NO Maximum Displacement 0.102628 0.001800 NO RMS Displacement 0.067186 0.001200 NO Predicted change in Energy=-4.530649D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.735692 3 17 0 1.503153 0.000000 -0.867846 4 17 0 -1.503153 0.000000 -0.867846 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.735692 0.000000 3 Cl 1.735692 3.006306 0.000000 4 Cl 1.735692 3.006306 3.006306 0.000000 Stoichiometry BCl3 Framework group D3H[O(B),3C2(Cl)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.735692 0.000000 3 17 0 1.503153 -0.867846 0.000000 4 17 0 -1.503153 -0.867846 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1981544 3.1981544 1.5990772 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 184 primitive gaussians, 72 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 230.3557553463 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 32 7 21 12 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 32 7 21 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/350897/Gau-24343.chk" 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 (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4412567. 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. SCF Done: E(RHF) = -1403.25416857 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0003 ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 72 NBasis= 72 NAE= 28 NBE= 28 NFC= 16 NFV= 0 NROrb= 56 NOA= 12 NOB= 12 NVA= 44 NVB= 44 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 17 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2478338944D-01 E2= -0.6434687146D-01 alpha-beta T2 = 0.1259147956D+00 E2= -0.3412153953D+00 beta-beta T2 = 0.2478338944D-01 E2= -0.6434687146D-01 ANorm= 0.1084196280D+01 E2 = -0.4699091382D+00 EUMP2 = -0.14037240777094D+04 IDoAtm=1111 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 symmetry-blocked form, NReq=4378472. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.88D-03 Max=1.30D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.61D-03 Max=2.25D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.46D-04 Max=6.06D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.72D-05 Max=9.09D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.64D-06 Max=1.09D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.50D-06 Max=1.54D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.55D-07 Max=3.14D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.47D-08 Max=1.95D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.31D-09 Max=2.02D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.17D-10 Max=1.91D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=1.84D-11 Max=2.19D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 5 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 0.001027343 3 17 0.000889705 0.000000000 -0.000513671 4 17 -0.000889705 0.000000000 -0.000513671 ------------------------------------------------------------------- Cartesian Forces: Max 0.001027343 RMS 0.000513671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001027343 RMS 0.000672554 Search for a local minimum. Step number 2 out of a maximum of 20 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= -4.44D-03 DEPred=-4.53D-03 R= 9.80D-01 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 5.0454D-01 5.3327D-01 Trust test= 9.80D-01 RLast= 1.78D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.27547 R2 0.00626 0.27547 R3 0.00626 0.00626 0.27547 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00370 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00370 0.25000 0.25000 0.26921 0.26921 Eigenvalues --- 0.28800 RFO step: Lambda= 0.00000000D+00 EMin= 3.70257075D-03 Quartic linear search produced a step of -0.03065. Iteration 1 RMS(Cart)= 0.00205946 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.50D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.27998 0.00103 0.00315 0.00000 0.00315 3.28313 R2 3.27998 0.00103 0.00315 0.00000 0.00315 3.28313 R3 3.27998 0.00103 0.00315 0.00000 0.00315 3.28313 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001027 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.003146 0.001800 NO RMS Displacement 0.002059 0.001200 NO Predicted change in Energy=-5.420389D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.737356 3 17 0 1.504595 0.000000 -0.868678 4 17 0 -1.504595 0.000000 -0.868678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.737356 0.000000 3 Cl 1.737356 3.009189 0.000000 4 Cl 1.737356 3.009189 3.009189 0.000000 Stoichiometry BCl3 Framework group D3H[O(B),3C2(Cl)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.737356 0.000000 3 17 0 1.504595 -0.868678 0.000000 4 17 0 -1.504595 -0.868678 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1920284 3.1920284 1.5960142 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 184 primitive gaussians, 72 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 230.1350295859 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 32 7 21 12 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 32 7 21 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/350897/Gau-24343.chk" 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 (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?A) (?B) (?B) (?B) (?B) (?B) (?B) (?B) (?B) Keep R1 ints in memory in symmetry-blocked form, NReq=4412567. 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. SCF Done: E(RHF) = -1403.25422138 A.U. after 8 cycles NFock= 8 Conv=0.77D-09 -V/T= 2.0003 ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 72 NBasis= 72 NAE= 28 NBE= 28 NFC= 16 NFV= 0 NROrb= 56 NOA= 12 NOB= 12 NVA= 44 NVB= 44 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 17 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2478399588D-01 E2= -0.6432706095D-01 alpha-beta T2 = 0.1259604599D+00 E2= -0.3412070398D+00 beta-beta T2 = 0.2478399588D-01 E2= -0.6432706095D-01 ANorm= 0.1084217899D+01 E2 = -0.4698611617D+00 EUMP2 = -0.14037240825435D+04 IDoAtm=1111 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 symmetry-blocked form, NReq=4378472. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.88D-03 Max=1.31D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=1.62D-03 Max=2.26D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.47D-04 Max=6.08D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.74D-05 Max=9.13D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.70D-06 Max=1.09D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.52D-06 Max=1.57D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.56D-07 Max=3.15D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.48D-08 Max=1.96D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.32D-09 Max=2.03D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.19D-10 Max=1.92D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=1.84D-11 Max=2.20D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 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 5 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 -0.000001593 3 17 -0.000001379 0.000000000 0.000000796 4 17 0.000001379 0.000000000 0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001593 RMS 0.000000796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000001593 RMS 0.000001043 Search for a local minimum. Step number 3 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.83D-06 DEPred=-5.42D-06 R= 8.92D-01 TightC=F SS= 1.41D+00 RLast= 5.45D-03 DXNew= 8.4853D-01 1.6346D-02 Trust test= 8.92D-01 RLast= 5.45D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.28849 R2 0.01929 0.28849 R3 0.01929 0.01929 0.28849 A1 0.00000 0.00000 0.00000 0.25000 A2 0.00000 0.00000 0.00000 0.00000 0.25000 A3 0.00000 0.00000 0.00000 0.00000 0.00000 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.25000 D1 0.00000 0.00370 ITU= 1 1 0 Eigenvalues --- 0.00370 0.25000 0.25000 0.26921 0.26921 Eigenvalues --- 0.32707 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 0.99845 0.00155 Iteration 1 RMS(Cart)= 0.00000319 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.46D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28313 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.28313 0.00000 0.00000 0.00000 0.00000 3.28312 R3 3.28313 0.00000 0.00000 0.00000 0.00000 3.28312 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.163529D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7374 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7374 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7374 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.737356 3 17 0 1.504595 0.000000 -0.868678 4 17 0 -1.504595 0.000000 -0.868678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.737356 0.000000 3 Cl 1.737356 3.009189 0.000000 4 Cl 1.737356 3.009189 3.009189 0.000000 Stoichiometry BCl3 Framework group D3H[O(B),3C2(Cl)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.737356 0.000000 3 17 0 1.504595 -0.868678 0.000000 4 17 0 -1.504595 -0.868678 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1920284 3.1920284 1.5960142 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (A1') (E') (E') (E") (E") (A1") (E') (E') (E") (E") (A2') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -104.85030-104.85030-104.85030 -10.58674 -10.58674 Alpha occ. eigenvalues -- -10.58671 -8.05561 -8.05561 -8.05561 -8.05325 Alpha occ. eigenvalues -- -8.05325 -8.05324 -8.05277 -8.05277 -8.05277 Alpha occ. eigenvalues -- -7.77706 -1.18791 -1.12461 -1.12461 -0.71054 Alpha occ. eigenvalues -- -0.61666 -0.61666 -0.55981 -0.49575 -0.49575 Alpha occ. eigenvalues -- -0.48546 -0.48546 -0.45984 Alpha virt. eigenvalues -- 0.07742 0.20168 0.26059 0.26059 0.42950 Alpha virt. eigenvalues -- 0.51980 0.51980 0.55573 0.56264 0.56264 Alpha virt. eigenvalues -- 0.60339 0.62570 0.62570 0.64210 0.64210 Alpha virt. eigenvalues -- 0.69416 0.69826 0.80534 0.86771 0.86771 Alpha virt. eigenvalues -- 0.94025 0.94025 1.11625 1.11733 1.11733 Alpha virt. eigenvalues -- 1.11820 1.11820 1.14241 1.14512 1.24406 Alpha virt. eigenvalues -- 1.24406 1.26054 1.32839 1.50484 1.50484 Alpha virt. eigenvalues -- 1.70762 1.70762 1.98644 2.14358 2.14358 Alpha virt. eigenvalues -- 3.71023 4.66718 4.71790 4.71790 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.686964 0.348004 0.348004 0.348004 2 Cl 0.348004 16.908671 -0.083500 -0.083500 3 Cl 0.348004 -0.083500 16.908671 -0.083500 4 Cl 0.348004 -0.083500 -0.083500 16.908671 Mulliken charges: 1 1 B 0.269023 2 Cl -0.089674 3 Cl -0.089674 4 Cl -0.089674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.269023 2 Cl -0.089674 3 Cl -0.089674 4 Cl -0.089674 Electronic spatial extent (au): = 647.8234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7469 YY= -44.7469 ZZ= -42.4515 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7651 YY= -0.7651 ZZ= 1.5302 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3796 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3796 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.2920 YYYY= -377.2920 ZZZZ= -47.3555 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.7640 XXZZ= -73.9177 YYZZ= -73.9177 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.301350295859D+02 E-N=-3.799686155332D+03 KE= 1.402779772205D+03 Symmetry A1 KE= 8.050760079598D+02 Symmetry A2 KE= 4.583304131577D+01 Symmetry B1 KE= 4.610722626235D+02 Symmetry B2 KE= 9.079846030556D+01 B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: B Cl,1,B1 Cl,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 Variables: B1=1.73735634 B2=1.73735634 B3=1.73735634 A1=120. A2=120. D1=180. 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\B1Cl3\ZDANOVSKAIA\21-Mar-20 19\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\BCl3\\0,1\B,0.,0.,0. \Cl,0.,0.,1.7373563357\Cl,1.5045947221,0.,-0.8686781678\Cl,-1.50459472 21,0.,-0.8686781678\\Version=EM64L-G09RevD.01\State=1-A1'\HF=-1403.254 2214\MP2=-1403.7240825\RMSD=7.723e-10\RMSF=7.964e-07\Dipole=0.,0.,0.\P G=D03H [O(B1),3C2(Cl1)]\\@ IN-LAWS ARE LIKE SEEDS. YOU DON'T NEED THEM BUT THEY COME WITH THE TOMATO. Job cpu time: 0 days 0 hours 0 minutes 12.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 19:20:51 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/350897/Gau-24343.chk" ---- BCl3 ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. B,0,0.,0.,0. Cl,0,0.,0.,1.7373563357 Cl,0,1.5045947221,0.,-0.8686781678 Cl,0,-1.5045947221,0.,-0.8686781678 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7374 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.7374 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7374 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 120.0 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 120.0 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.0 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 180.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 0.000000 1.737356 3 17 0 1.504595 0.000000 -0.868678 4 17 0 -1.504595 0.000000 -0.868678 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 B 0.000000 2 Cl 1.737356 0.000000 3 Cl 1.737356 3.009189 0.000000 4 Cl 1.737356 3.009189 3.009189 0.000000 Stoichiometry BCl3 Framework group D3H[O(B),3C2(Cl)] Deg. of freedom 1 Full point group D3H NOp 12 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 5 0 0.000000 0.000000 0.000000 2 17 0 0.000000 1.737356 0.000000 3 17 0 1.504595 -0.868678 0.000000 4 17 0 -1.504595 -0.868678 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 3.1920284 3.1920284 1.5960142 Standard basis: 6-31G(d) (6D, 7F) There are 32 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 12 symmetry adapted cartesian basis functions of B2 symmetry. There are 32 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 12 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 184 primitive gaussians, 72 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 230.1350295859 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 1.39D-02 NBF= 32 7 21 12 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 32 7 21 12 Initial guess from the checkpoint file: "/scratch/webmo-13362/350897/Gau-24343.chk" 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 (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (A1') (E') (E') (E") (E") (A1") (E') (E') (E") (E") (A2') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') Keep R1 ints in memory in symmetry-blocked form, NReq=4412567. 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. SCF Done: E(RHF) = -1403.25422138 A.U. after 1 cycles NFock= 1 Conv=0.86D-10 -V/T= 2.0003 ExpMin= 1.27D-01 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 17 72 NBasis= 72 NAE= 28 NBE= 28 NFC= 16 NFV= 0 NROrb= 56 NOA= 12 NOB= 12 NVA= 44 NVB= 44 Disk-based method using ON**2 memory for 12 occupieds at a time. Permanent disk used for amplitudes= 1875412 words. Estimated scratch disk usage= 5864024 words. Actual scratch disk usage= 5864024 words. JobTyp=1 Pass 1: I= 17 to 28 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2478399587D-01 E2= -0.6432706095D-01 alpha-beta T2 = 0.1259604599D+00 E2= -0.3412070398D+00 beta-beta T2 = 0.2478399587D-01 E2= -0.6432706095D-01 ANorm= 0.1084217899D+01 E2 = -0.4698611617D+00 EUMP2 = -0.14037240825435D+04 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=1111 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 symmetry-blocked form, NReq=4378472. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 15. 12 vectors produced by pass 0 Test12= 8.21D-15 6.67D-09 XBig12= 1.27D+01 1.97D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 8.21D-15 6.67D-09 XBig12= 5.30D-01 1.81D-01. 12 vectors produced by pass 2 Test12= 8.21D-15 6.67D-09 XBig12= 1.07D-02 3.75D-02. 12 vectors produced by pass 3 Test12= 8.21D-15 6.67D-09 XBig12= 3.25D-04 5.85D-03. 12 vectors produced by pass 4 Test12= 8.21D-15 6.67D-09 XBig12= 4.11D-06 4.61D-04. 12 vectors produced by pass 5 Test12= 8.21D-15 6.67D-09 XBig12= 2.15D-08 3.08D-05. 12 vectors produced by pass 6 Test12= 8.21D-15 6.67D-09 XBig12= 1.34D-10 3.04D-06. 7 vectors produced by pass 7 Test12= 8.21D-15 6.67D-09 XBig12= 6.47D-13 2.12D-07. 2 vectors produced by pass 8 Test12= 8.21D-15 6.67D-09 XBig12= 3.98D-15 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 5.55D-16 Solved reduced A of dimension 93 with 12 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 3035648 In DefCFB: NBatch= 1 ICI= 28 ICA= 44 LFMax= 22 Large arrays: LIAPS= 25546752 LIARS= 11797632 words. Semi-Direct transformation. ModeAB= 4 MOrb= 28 LenV= 33316538 LASXX= 3578211 LTotXX= 3578211 LenRXX= 7382683 LTotAB= 3804472 MaxLAS= 3429216 LenRXY= 0 NonZer= 10960894 LenScr= 17222656 LnRSAI= 3429216 LnScr1= 5877760 LExtra= 0 Total= 33912315 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 28. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2478399587D-01 E2= -0.6432706095D-01 alpha-beta T2 = 0.1259604599D+00 E2= -0.3412070398D+00 beta-beta T2 = 0.2478399587D-01 E2= -0.6432706095D-01 ANorm= 0.1533315657D+01 E2 = -0.4698611617D+00 EUMP2 = -0.14037240825435D+04 IDoAtm=1111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=4.88D-03 Max=1.31D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=1.62D-03 Max=2.26D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=4.47D-04 Max=6.08D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=7.74D-05 Max=9.13D-04 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=7.70D-06 Max=1.09D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=1.52D-06 Max=1.57D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=2.56D-07 Max=3.15D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.48D-08 Max=1.96D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.32D-09 Max=2.03D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=2.19D-10 Max=1.92D-09 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=1.84D-11 Max=2.20D-10 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. R2 and R3 integrals will be kept in memory, NReq= 7729012. DD1Dir will call FoFMem 1 times, MxPair= 812 NAB= 406 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (E') (E') (A1') (E') (E') (A1') (A1') (E') (E') (E") (E") (A2") (A2') (E') (E') (A1') (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (A1') (E') (E') (E") (E") (A2") (A2') (A1') (E') (E') (E") (E") (A1") (E') (E') (E") (E") (A2') (A1') (E') (E') (A2") (A1') (E') (E') (E") (E") (A1') (E') (E') (A1') (A1') (E') (E') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -104.85030-104.85030-104.85030 -10.58674 -10.58674 Alpha occ. eigenvalues -- -10.58671 -8.05561 -8.05561 -8.05561 -8.05325 Alpha occ. eigenvalues -- -8.05325 -8.05324 -8.05277 -8.05277 -8.05277 Alpha occ. eigenvalues -- -7.77706 -1.18791 -1.12461 -1.12461 -0.71054 Alpha occ. eigenvalues -- -0.61666 -0.61666 -0.55981 -0.49575 -0.49575 Alpha occ. eigenvalues -- -0.48546 -0.48546 -0.45984 Alpha virt. eigenvalues -- 0.07742 0.20168 0.26059 0.26059 0.42950 Alpha virt. eigenvalues -- 0.51980 0.51980 0.55573 0.56264 0.56264 Alpha virt. eigenvalues -- 0.60339 0.62570 0.62570 0.64210 0.64210 Alpha virt. eigenvalues -- 0.69416 0.69826 0.80534 0.86771 0.86771 Alpha virt. eigenvalues -- 0.94025 0.94025 1.11625 1.11733 1.11733 Alpha virt. eigenvalues -- 1.11820 1.11820 1.14241 1.14512 1.24406 Alpha virt. eigenvalues -- 1.24406 1.26054 1.32839 1.50484 1.50484 Alpha virt. eigenvalues -- 1.70762 1.70762 1.98644 2.14358 2.14358 Alpha virt. eigenvalues -- 3.71023 4.66718 4.71790 4.71790 Condensed to atoms (all electrons): 1 2 3 4 1 B 3.686964 0.348004 0.348004 0.348004 2 Cl 0.348004 16.908671 -0.083500 -0.083500 3 Cl 0.348004 -0.083500 16.908671 -0.083500 4 Cl 0.348004 -0.083500 -0.083500 16.908671 Mulliken charges: 1 1 B 0.269023 2 Cl -0.089674 3 Cl -0.089674 4 Cl -0.089674 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 B 0.269023 2 Cl -0.089674 3 Cl -0.089674 4 Cl -0.089674 APT charges: 1 1 B 1.434594 2 Cl -0.478198 3 Cl -0.478198 4 Cl -0.478198 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 B 1.434594 2 Cl -0.478198 3 Cl -0.478198 4 Cl -0.478198 Electronic spatial extent (au): = 647.8234 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.7469 YY= -44.7469 ZZ= -42.4515 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7651 YY= -0.7651 ZZ= 1.5302 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 2.3796 ZZZ= 0.0000 XYY= 0.0000 XXY= -2.3796 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.2920 YYYY= -377.2920 ZZZZ= -47.3555 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -125.7640 XXZZ= -73.9177 YYZZ= -73.9177 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.301350295859D+02 E-N=-3.799686155383D+03 KE= 1.402779772230D+03 Symmetry A1 KE= 8.050760079775D+02 Symmetry A2 KE= 4.583304131757D+01 Symmetry B1 KE= 4.610722626252D+02 Symmetry B2 KE= 9.079846030973D+01 Exact polarizability: 48.360 0.000 48.360 0.000 0.000 20.596 Approx polarizability: 40.645 0.000 40.645 0.000 0.000 21.445 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0075 -0.0064 -0.0063 0.6043 0.6043 0.6063 Low frequencies --- 272.0732 272.0732 478.6309 Diagonal vibrational polarizability: 11.0832264 11.0832271 1.1275674 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 E' E' A2" Frequencies -- 272.0732 272.0732 478.6309 Red. masses -- 31.1815 31.1815 11.7756 Frc consts -- 1.3599 1.3599 1.5894 IR Inten -- 0.9874 0.9874 9.5987 Atom AN X Y Z X Y Z X Y Z 1 5 -0.40 -0.02 0.00 -0.02 0.40 0.00 0.00 0.00 0.98 2 17 0.57 -0.02 0.00 0.02 0.49 0.00 0.00 0.00 -0.10 3 17 -0.20 0.47 0.00 -0.47 -0.29 0.00 0.00 0.00 -0.10 4 17 -0.24 -0.44 0.00 0.45 -0.33 0.00 0.00 0.00 -0.10 4 5 6 A1' E' E' Frequencies -- 496.1422 1007.8856 1007.8856 Red. masses -- 34.9689 12.2778 12.2778 Frc consts -- 5.0716 7.3484 7.3484 IR Inten -- 0.0000 404.8149 404.8149 Atom AN X Y Z X Y Z X Y Z 1 5 0.00 0.00 0.00 0.00 0.97 0.00 0.97 0.00 0.00 2 17 0.00 0.58 0.00 0.00 -0.19 0.00 -0.02 0.00 0.00 3 17 0.50 -0.29 0.00 0.07 -0.06 0.00 -0.14 0.07 0.00 4 17 -0.50 -0.29 0.00 -0.07 -0.06 0.00 -0.14 -0.07 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 5 and mass 11.00931 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Molecular mass: 115.91586 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 565.390082 565.390082 1130.780163 X -0.567925 0.823080 0.000000 Y 0.823080 0.567925 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.15319 0.15319 0.07660 Rotational constants (GHZ): 3.19203 3.19203 1.59601 Zero-point vibrational energy 21142.1 (Joules/Mol) 5.05309 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 391.45 391.45 688.64 713.84 1450.12 (Kelvin) 1450.12 Zero-point correction= 0.008053 (Hartree/Particle) Thermal correction to Energy= 0.012337 Thermal correction to Enthalpy= 0.013281 Thermal correction to Gibbs Free Energy= -0.019365 Sum of electronic and zero-point Energies= -1403.716030 Sum of electronic and thermal Energies= -1403.711746 Sum of electronic and thermal Enthalpies= -1403.710802 Sum of electronic and thermal Free Energies= -1403.743448 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.741 12.704 68.709 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 40.158 Rotational 0.889 2.981 23.822 Vibrational 5.964 6.743 4.729 Vibration 1 0.675 1.725 1.583 Vibration 2 0.675 1.725 1.583 Vibration 3 0.835 1.297 0.714 Vibration 4 0.852 1.259 0.668 Q Log10(Q) Ln(Q) Total Bot 0.807909D+09 8.907363 20.509960 Total V=0 0.408603D+13 12.611302 29.038595 Vib (Bot) 0.459156D-03 -3.338039 -7.686120 Vib (Bot) 1 0.709576D+00 -0.149001 -0.343087 Vib (Bot) 2 0.709576D+00 -0.149001 -0.343087 Vib (Bot) 3 0.349837D+00 -0.456134 -1.050288 Vib (Bot) 4 0.332395D+00 -0.478346 -1.101432 Vib (V=0) 0.232220D+01 0.365900 0.842515 Vib (V=0) 1 0.136804D+01 0.136100 0.313381 Vib (V=0) 2 0.136804D+01 0.136100 0.313381 Vib (V=0) 3 0.111023D+01 0.045415 0.104571 Vib (V=0) 4 0.110041D+01 0.041553 0.095678 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.490534D+08 7.690670 17.708421 Rotational 0.358701D+05 4.554732 10.487659 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 5 0.000000000 0.000000000 0.000000000 2 17 0.000000000 0.000000000 -0.000001592 3 17 -0.000001379 0.000000000 0.000000796 4 17 0.000001379 0.000000000 0.000000796 ------------------------------------------------------------------- Cartesian Forces: Max 0.000001592 RMS 0.000000796 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000001592 RMS 0.000001042 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.26858 R2 0.02859 0.26858 R3 0.02859 0.02859 0.26858 A1 0.01720 0.01720 -0.03440 0.13222 A2 0.01720 -0.03440 0.01720 -0.06611 0.13222 A3 -0.03440 0.01720 0.01720 -0.06611 -0.06611 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.13222 D1 0.00000 0.07759 ITU= 0 Eigenvalues --- 0.07759 0.16352 0.16352 0.27481 0.27481 Eigenvalues --- 0.32575 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000320 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.21D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.28313 0.00000 0.00000 0.00000 0.00000 3.28312 R2 3.28313 0.00000 0.00000 0.00000 0.00000 3.28312 R3 3.28313 0.00000 0.00000 0.00000 0.00000 3.28312 A1 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A2 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 A3 2.09440 0.00000 0.00000 0.00000 0.00000 2.09440 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000002 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000005 0.001800 YES RMS Displacement 0.000003 0.001200 YES Predicted change in Energy=-1.167659D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.7374 -DE/DX = 0.0 ! ! R2 R(1,3) 1.7374 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7374 -DE/DX = 0.0 ! ! A1 A(2,1,3) 120.0 -DE/DX = 0.0 ! ! A2 A(2,1,4) 120.0 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.0 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RMP2-FC\6-31G(d)\B1Cl3\ZDANOVSKAIA\21-Mar-20 19\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d ) Freq\\BCl3\\0,1\B,0.,0.,0.\Cl,0.,0.,1.7373563357\Cl,1.5045947221,0., -0.8686781678\Cl,-1.5045947221,0.,-0.8686781678\\Version=EM64L-G09RevD .01\State=1-A1'\HF=-1403.2542214\MP2=-1403.7240825\RMSD=8.649e-11\RMSF =7.962e-07\ZeroPoint=0.0080526\Thermal=0.0123365\Dipole=0.,0.,0.\Dipol eDeriv=1.9952844,0.,0.,0.,0.3132129,0.,0.,0.,1.9952845,-0.224007,0.,0. ,0.,-0.1044043,0.,0.,0.,-1.1061827,-0.8856387,0.,0.3819933,0.,-0.10440 43,0.,0.3819933,0.,-0.4445509,-0.8856387,0.,-0.3819933,0.,-0.1044043,0 .,-0.3819933,0.,-0.4445509\Polar=48.3598164,0.,20.5961614,0.,0.,48.359 8165\PG=D03H [O(B1),3C2(Cl1)]\NImag=0\\0.36113115,0.,0.08637988,0.,0., 0.36113115,-0.02798105,0.,0.,0.03680131,0.,-0.02879329,0.,0.,0.0095980 9,0.,0.,-0.21277305,0.,0.,0.26857931,-0.16657505,0.,0.08001728,-0.0044 1013,0.,0.01689792,0.21063481,0.,-0.02879329,0.,0.,0.00959760,0.,0.,0. 00959809,0.08001728,0.,-0.07417905,0.02379315,0.,-0.02790313,-0.100362 82,0.,0.09474581,-0.16657505,0.,-0.08001728,-0.00441013,0.,-0.01689792 ,-0.03964963,0.,-0.00344762,0.21063481,0.,-0.02879329,0.,0.,0.00959760 ,0.,0.,0.00959760,0.,0.,0.00959809,-0.08001728,0.,-0.07417905,-0.02379 315,0.,-0.02790313,0.00344762,0.,0.00733637,0.10036282,0.,0.09474581\\ 0.,0.,0.,0.,0.,0.00000159,0.00000138,0.,-0.00000080,-0.00000138,0.,-0. 00000080\\\@ CHRISTMAS IS ON TOP OF A STEEP HILL. THE CLOSER YOU GET, THE STEEPER THE HILL IS. -- LINUS, OF PEANUTS Job cpu time: 0 days 0 hours 0 minutes 39.2 seconds. File lengths (MBytes): RWF= 335 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 21 19:21:31 2019.