Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/124650/Gau-1375.inp" -scrdir="/scratch/webmo-13362/124650/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 1376. 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 27-May-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. ------------------------------------------------- #N M062X/6-311+G(2d,p) OPT FREQ 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=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 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=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,16=1,25=1,30=1,71=1,74=-55/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------- H2OCl(+1) --------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Cl 1 B3 2 A2 3 D1 0 Variables: B1 0.98809 B2 0.98809 B3 1.76073 A1 109.74925 A2 108.44889 D1 -118.30881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9881 estimate D2E/DX2 ! ! R2 R(1,3) 0.9881 estimate D2E/DX2 ! ! R3 R(1,4) 1.7607 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.7493 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.4489 estimate D2E/DX2 ! ! A3 A(3,1,4) 108.4489 estimate D2E/DX2 ! ! D1 D(2,1,4,3) 119.1306 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 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 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.988091 3 1 0 0.929972 0.000000 -0.333880 4 17 0 -0.792069 1.470490 -0.557199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.988091 0.000000 3 H 0.988091 1.616310 0.000000 4 Cl 1.760734 2.275442 2.275442 0.000000 Stoichiometry ClH2O(1+) Framework group CS[SG(ClO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.035170 1.085448 0.000000 2 1 0 -0.439630 1.398138 0.808155 3 1 0 -0.439630 1.398138 -0.808155 4 17 0 0.035170 -0.675286 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 296.9078122 12.9763932 12.6735127 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 57.6772429947 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.79D-03 NBF= 50 24 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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 (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=5858338. 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(RM062X) = -536.199459875 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -103.01115 -20.07388 -10.14700 -7.87670 -7.86190 Alpha occ. eigenvalues -- -7.86157 -1.56748 -1.20465 -1.01550 -0.90823 Alpha occ. eigenvalues -- -0.84087 -0.66971 -0.65600 Alpha virt. eigenvalues -- -0.34704 -0.20617 -0.14722 -0.10377 -0.09091 Alpha virt. eigenvalues -- -0.06619 -0.05841 -0.03317 -0.01903 -0.01644 Alpha virt. eigenvalues -- 0.07031 0.16606 0.21323 0.23292 0.25201 Alpha virt. eigenvalues -- 0.25811 0.27797 0.27896 0.28402 0.31079 Alpha virt. eigenvalues -- 0.41028 0.66555 0.71407 0.72737 0.80365 Alpha virt. eigenvalues -- 0.91572 1.02196 1.12622 1.33550 1.34352 Alpha virt. eigenvalues -- 1.41515 1.59885 1.71430 1.72760 1.95320 Alpha virt. eigenvalues -- 2.05093 2.05562 2.09673 2.10022 2.17378 Alpha virt. eigenvalues -- 2.21339 2.21632 2.24454 2.30487 2.45393 Alpha virt. eigenvalues -- 2.61591 2.63351 4.68269 5.02120 5.46982 Alpha virt. eigenvalues -- 6.44587 6.49087 6.51353 6.70490 6.71024 Alpha virt. eigenvalues -- 9.53563 25.60161 25.63784 26.33977 49.57884 Alpha virt. eigenvalues -- 215.59774 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.431293 0.325670 0.325670 0.023293 2 H 0.325670 0.287372 -0.018218 -0.000625 3 H 0.325670 -0.018218 0.287372 -0.000625 4 Cl 0.023293 -0.000625 -0.000625 16.683631 Mulliken charges: 1 1 O -0.105927 2 H 0.405801 3 H 0.405801 4 Cl 0.294325 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.705675 4 Cl 0.294325 Electronic spatial extent (au): = 109.4930 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.8386 Y= 3.4258 Z= 0.0000 Tot= 3.8880 Quadrupole moment (field-independent basis, Debye-Ang): XX= -16.9163 YY= -6.7610 ZZ= -14.0283 XY= -3.2479 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3478 YY= 5.8075 ZZ= -1.4597 XY= -3.2479 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.1484 YYY= 9.4337 ZZZ= 0.0000 XYY= -4.5599 XXY= 2.7723 XXZ= 0.0000 XZZ= -1.8684 YZZ= 6.7303 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.4887 YYYY= -62.0263 ZZZZ= -15.7068 XXXY= 0.5905 XXXZ= 0.0000 YYYX= -5.5855 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -16.0249 XXZZ= -5.2146 YYZZ= -10.6113 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.9330 N-N= 5.767724299467D+01 E-N=-1.380991761314D+03 KE= 5.349802711518D+02 Symmetry A' KE= 4.846987788532D+02 Symmetry A" KE= 5.028149229856D+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 8 -0.000000382 0.010112915 -0.000000269 2 1 -0.000449672 -0.001289628 -0.002675233 3 1 -0.002669823 -0.001289628 0.000480751 4 17 0.003119877 -0.007533660 0.002194751 ------------------------------------------------------------------- Cartesian Forces: Max 0.010112915 RMS 0.003996061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008373477 RMS 0.003668523 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 0.49845 R2 0.00000 0.49845 R3 0.00000 0.00000 0.29471 A1 0.00000 0.00000 0.00000 0.16000 A2 0.00000 0.00000 0.00000 0.00000 0.16000 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 0.16000 D1 0.00000 0.00230 ITU= 0 Eigenvalues --- 0.05353 0.16000 0.16000 0.29471 0.49845 Eigenvalues --- 0.49845 RFO step: Lambda=-3.92246720D-04 EMin= 5.35251068D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01251644 RMS(Int)= 0.00033319 Iteration 2 RMS(Cart)= 0.00022077 RMS(Int)= 0.00025096 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00025096 ClnCor: largest displacement from symmetrization is 3.82D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86722 -0.00269 0.00000 -0.00539 -0.00539 1.86183 R2 1.86722 -0.00269 0.00000 -0.00539 -0.00539 1.86183 R3 3.32731 -0.00837 0.00000 -0.02837 -0.02837 3.29893 A1 1.91549 -0.00006 0.00000 0.01308 0.01263 1.92812 A2 1.89279 0.00173 0.00000 0.01720 0.01697 1.90976 A3 1.89279 0.00173 0.00000 0.01720 0.01697 1.90976 D1 2.07922 0.00190 0.00000 0.03519 0.03556 2.11478 Item Value Threshold Converged? Maximum Force 0.008373 0.000450 NO RMS Force 0.003669 0.000300 NO Maximum Displacement 0.026678 0.001800 NO RMS Displacement 0.012498 0.001200 NO Predicted change in Energy=-1.987607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.003569 0.014117 0.002511 2 1 0 -0.002892 -0.003979 0.987561 3 1 0 0.928496 -0.003979 -0.336424 4 17 0 -0.791269 1.464331 -0.556637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.985238 0.000000 3 H 0.985238 1.618771 0.000000 4 Cl 1.745719 2.272008 2.272008 0.000000 Stoichiometry ClH2O(1+) Framework group CS[SG(ClO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.033805 1.074890 0.000000 2 1 0 -0.422559 1.402489 0.809386 3 1 0 -0.422559 1.402489 -0.809386 4 17 0 0.033805 -0.670829 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 301.5689625 13.1739066 12.8506179 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 58.0650759537 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.85D-03 NBF= 50 24 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/124650/Gau-1376.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001304 Ang= 0.15 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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=5858338. 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(RM062X) = -536.199735191 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0022 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 8 -0.000613753 0.004466428 -0.000431759 2 1 -0.000111479 -0.000644049 -0.000462958 3 1 -0.000473397 -0.000644049 0.000051514 4 17 0.001198629 -0.003178330 0.000843204 ------------------------------------------------------------------- Cartesian Forces: Max 0.004466428 RMS 0.001684357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003439799 RMS 0.001456014 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.75D-04 DEPred=-1.99D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 5.35D-02 DXNew= 5.0454D-01 1.6053D-01 Trust test= 1.39D+00 RLast= 5.35D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50154 R2 0.00309 0.50154 R3 -0.00983 -0.00983 0.22097 A1 0.01297 0.01297 0.04132 0.14949 A2 0.01084 0.01084 0.04090 -0.01379 0.14390 A3 0.01084 0.01084 0.04090 -0.01379 -0.01610 D1 -0.00885 -0.00885 -0.01911 0.00004 0.00290 A3 D1 A3 0.14390 D1 0.00290 0.00636 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04083 0.14776 0.16000 0.22940 0.49845 Eigenvalues --- 0.50544 RFO step: Lambda=-1.52249692D-05 EMin= 4.08260954D-02 Quartic linear search produced a step of 0.85028. Iteration 1 RMS(Cart)= 0.01316445 RMS(Int)= 0.00059089 Iteration 2 RMS(Cart)= 0.00025449 RMS(Int)= 0.00053152 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00053152 ClnCor: largest displacement from symmetrization is 3.67D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86183 -0.00046 -0.00458 0.00263 -0.00195 1.85988 R2 1.86183 -0.00046 -0.00458 0.00263 -0.00195 1.85988 R3 3.29893 -0.00344 -0.02413 0.00093 -0.02320 3.27573 A1 1.92812 -0.00017 0.01074 0.00292 0.01272 1.94084 A2 1.90976 0.00091 0.01443 0.00459 0.01850 1.92826 A3 1.90976 0.00091 0.01443 0.00459 0.01850 1.92826 D1 2.11478 0.00093 0.03024 0.00934 0.04032 2.15510 Item Value Threshold Converged? Maximum Force 0.003440 0.000450 NO RMS Force 0.001456 0.000300 NO Maximum Displacement 0.027814 0.001800 NO RMS Displacement 0.013103 0.001200 NO Predicted change in Energy=-6.188357D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.007589 0.028836 0.005339 2 1 0 -0.005952 -0.009206 0.988714 3 1 0 0.928547 -0.009206 -0.339693 4 17 0 -0.792280 1.460066 -0.557348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.984204 0.000000 3 H 0.984204 1.624178 0.000000 4 Cl 1.733444 2.273187 2.273187 0.000000 Stoichiometry ClH2O(1+) Framework group CS[SG(ClO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.032337 1.065919 0.000000 2 1 0 -0.404215 1.410289 0.812089 3 1 0 -0.404215 1.410289 -0.812089 4 17 0 0.032337 -0.667525 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 305.6364698 13.3314956 12.9871687 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 58.3608328212 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.93D-03 NBF= 50 24 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/124650/Gau-1376.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001485 Ang= 0.17 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") ExpMin= 4.83D-02 ExpMax= 1.06D+05 ExpMxC= 3.62D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 1009 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 1009 AccDes= 0.00D+00 IRadAn= 4 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=5858338. 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(RM062X) = -536.199793747 A.U. after 10 cycles NFock= 10 Conv=0.57D-08 -V/T= 2.0022 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 8 -0.000043663 -0.000676867 -0.000030716 2 1 0.000158458 0.000117888 0.000114394 3 1 0.000161209 0.000117888 0.000110483 4 17 -0.000276004 0.000441091 -0.000194161 ------------------------------------------------------------------- Cartesian Forces: Max 0.000676867 RMS 0.000269818 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000568201 RMS 0.000240532 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 Update second derivatives using D2CorX and points 1 2 3 DE= -5.86D-05 DEPred=-6.19D-05 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 5.49D-02 DXNew= 5.0454D-01 1.6479D-01 Trust test= 9.46D-01 RLast= 5.49D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50170 R2 0.00325 0.50170 R3 -0.00842 -0.00842 0.23040 A1 0.01533 0.01533 0.05175 0.14906 A2 0.01247 0.01247 0.04734 -0.01655 0.14014 A3 0.01247 0.01247 0.04734 -0.01655 -0.01986 D1 -0.01055 -0.01055 -0.02744 -0.00241 0.00279 A3 D1 A3 0.14014 D1 0.00279 0.00989 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03702 0.14903 0.16000 0.23721 0.49845 Eigenvalues --- 0.50559 RFO step: Lambda=-2.94128183D-07 EMin= 3.70222578D-02 Quartic linear search produced a step of -0.16463. Iteration 1 RMS(Cart)= 0.00237475 RMS(Int)= 0.00004345 Iteration 2 RMS(Cart)= 0.00000788 RMS(Int)= 0.00004271 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004271 ClnCor: largest displacement from symmetrization is 2.97D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.85988 0.00010 0.00032 0.00001 0.00033 1.86021 R2 1.85988 0.00010 0.00032 0.00001 0.00033 1.86021 R3 3.27573 0.00057 0.00382 -0.00024 0.00357 3.27931 A1 1.94084 -0.00010 -0.00209 -0.00128 -0.00329 1.93754 A2 1.92826 -0.00007 -0.00305 0.00020 -0.00281 1.92545 A3 1.92826 -0.00007 -0.00305 0.00020 -0.00281 1.92545 D1 2.15510 -0.00021 -0.00664 -0.00135 -0.00805 2.14705 Item Value Threshold Converged? Maximum Force 0.000568 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.004632 0.001800 NO RMS Displacement 0.002377 0.001200 NO Predicted change in Energy=-1.959099D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.006639 0.026385 0.004671 2 1 0 -0.005104 -0.008355 0.988365 3 1 0 0.928506 -0.008355 -0.338777 4 17 0 -0.792138 1.460816 -0.557248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.984378 0.000000 3 H 0.984378 1.622631 0.000000 4 Cl 1.735336 2.273061 2.273061 0.000000 Stoichiometry ClH2O(1+) Framework group CS[SG(ClO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.032619 1.067297 0.000000 2 1 0 -0.407736 1.409138 0.811316 3 1 0 -0.407736 1.409138 -0.811316 4 17 0 0.032619 -0.668038 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 305.0297399 13.3065178 12.9662404 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 58.3148003678 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.91D-03 NBF= 50 24 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/124650/Gau-1376.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000279 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=5858338. 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(RM062X) = -536.199796403 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.0022 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 8 -0.000031460 0.000095616 -0.000022131 2 1 0.000024318 0.000015087 0.000035965 3 1 0.000042067 0.000015087 0.000010734 4 17 -0.000034924 -0.000125790 -0.000024568 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125790 RMS 0.000052036 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065765 RMS 0.000032113 Search for a local minimum. Step number 4 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 4 DE= -2.66D-06 DEPred=-1.96D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 5.0454D-01 3.0654D-02 Trust test= 1.36D+00 RLast= 1.02D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 R3 A1 A2 R1 0.50080 R2 0.00236 0.50080 R3 -0.01161 -0.01161 0.23884 A1 0.01651 0.01651 0.06143 0.14194 A2 0.01265 0.01265 0.05005 -0.02037 0.13797 A3 0.01265 0.01265 0.05005 -0.02037 -0.02203 D1 -0.00922 -0.00922 -0.03370 -0.00495 0.00259 A3 D1 A3 0.13797 D1 0.00259 0.01343 ITU= 1 1 1 0 Eigenvalues --- 0.03499 0.14986 0.16000 0.24381 0.49845 Eigenvalues --- 0.50431 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.81145731D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90515 0.09485 Iteration 1 RMS(Cart)= 0.00024206 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000080 ClnCor: largest displacement from symmetrization is 8.02D-14 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86021 0.00002 -0.00003 0.00006 0.00003 1.86023 R2 1.86021 0.00002 -0.00003 0.00006 0.00003 1.86023 R3 3.27931 -0.00007 -0.00034 -0.00003 -0.00037 3.27894 A1 1.93754 -0.00001 0.00031 -0.00016 0.00016 1.93770 A2 1.92545 0.00003 0.00027 0.00010 0.00037 1.92582 A3 1.92545 0.00003 0.00027 0.00010 0.00037 1.92582 D1 2.14705 0.00002 0.00076 -0.00006 0.00070 2.14775 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000513 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-2.764763D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9844 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9844 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7353 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 111.0131 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.3202 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.3202 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.0168 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.006639 0.026385 0.004671 2 1 0 -0.005104 -0.008355 0.988365 3 1 0 0.928506 -0.008355 -0.338777 4 17 0 -0.792138 1.460816 -0.557248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.984378 0.000000 3 H 0.984378 1.622631 0.000000 4 Cl 1.735336 2.273061 2.273061 0.000000 Stoichiometry ClH2O(1+) Framework group CS[SG(ClO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.032619 1.067297 0.000000 2 1 0 -0.407736 1.409138 0.811316 3 1 0 -0.407736 1.409138 -0.811316 4 17 0 0.032619 -0.668038 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 305.0297399 13.3065178 12.9662404 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -103.00935 -20.07304 -10.14554 -7.87526 -7.86044 Alpha occ. eigenvalues -- -7.86007 -1.57226 -1.20682 -1.02125 -0.91169 Alpha occ. eigenvalues -- -0.84325 -0.66895 -0.65326 Alpha virt. eigenvalues -- -0.33834 -0.20363 -0.14700 -0.10358 -0.09150 Alpha virt. eigenvalues -- -0.06484 -0.05912 -0.03570 -0.02023 -0.01538 Alpha virt. eigenvalues -- 0.06839 0.16577 0.21505 0.23561 0.25255 Alpha virt. eigenvalues -- 0.25914 0.28089 0.28283 0.29016 0.30735 Alpha virt. eigenvalues -- 0.41575 0.65481 0.71699 0.73026 0.80913 Alpha virt. eigenvalues -- 0.91290 1.03730 1.13018 1.33813 1.34532 Alpha virt. eigenvalues -- 1.41992 1.59201 1.72953 1.73922 1.93840 Alpha virt. eigenvalues -- 2.04910 2.05902 2.09942 2.10643 2.18201 Alpha virt. eigenvalues -- 2.21563 2.21795 2.25833 2.31533 2.43303 Alpha virt. eigenvalues -- 2.62353 2.62362 4.68113 5.01491 5.48991 Alpha virt. eigenvalues -- 6.45049 6.49638 6.51198 6.70063 6.71197 Alpha virt. eigenvalues -- 9.54281 25.60378 25.64649 26.34901 49.58296 Alpha virt. eigenvalues -- 215.60323 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.432048 0.327064 0.327064 0.021108 2 H 0.327064 0.287585 -0.018334 -0.003004 3 H 0.327064 -0.018334 0.287585 -0.003004 4 Cl 0.021108 -0.003004 -0.003004 16.690996 Mulliken charges: 1 1 O -0.107284 2 H 0.406690 3 H 0.406690 4 Cl 0.293904 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.706096 4 Cl 0.293904 Electronic spatial extent (au): = 107.7629 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7189 Y= 3.5388 Z= 0.0000 Tot= 3.9341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0522 YY= -6.5972 ZZ= -13.9602 XY= -3.0656 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5157 YY= 5.9393 ZZ= -1.4237 XY= -3.0656 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0137 YYY= 10.0464 ZZZ= 0.0000 XYY= -4.3254 XXY= 2.5983 XXZ= 0.0000 XZZ= -1.7530 YZZ= 6.8478 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.4205 YYYY= -59.5684 ZZZZ= -15.6007 XXXY= 0.6203 XXXZ= 0.0000 YYYX= -5.4000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -15.9776 XXZZ= -5.2942 YYZZ= -10.0917 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.8414 N-N= 5.831480036778D+01 E-N=-1.382290221922D+03 KE= 5.350205155233D+02 Symmetry A' KE= 4.847378710969D+02 Symmetry A" KE= 5.028264442639D+01 B after Tr= -0.018059 -0.013067 -0.012704 Rot= 0.999987 -0.002979 0.000000 0.004235 Ang= -0.59 deg. Final structure in terms of initial Z-matrix: O H,1,B1 H,1,B2,2,A1 Cl,1,B3,2,A2,3,D1,0 Variables: B1=0.98437811 B2=0.98437811 B3=1.73533578 A1=111.01314282 A2=110.32015181 D1=-122.61140321 1\1\GINC-COMPUTE-0-4\FOpt\RM062X\6-311+G(2d,p)\Cl1H2O1(1+)\ZDANOVSKAIA \27-May-2017\0\\#N M062X/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\H2O Cl(+1)\\1,1\O,0.0145156736,0.0321919286,0.0102113927\H,0.0027724909,-0 .0025478746,0.99390622\H,0.936381908,-0.0025478747,-0.3332359274\Cl,-0 .7842615559,1.4666230459,-0.5517072724\\Version=EM64L-G09RevD.01\State =1-A'\HF=-536.1997964\RMSD=3.392e-09\RMSF=5.204e-05\Dipole=1.0980609,- 0.7702564,0.7724568\Quadrupole=0.4692401,-0.1667956,-0.3024444,-3.6408 144,1.0747037,-2.5612167\PG=CS [SG(Cl1O1),X(H2)]\\@ THE PROGRESS OF RIVERS TO THE SEA IS NOT AS RAPID AS THAT OF MAN TO ERROR. -- VOLTAIRE Job cpu time: 0 days 0 hours 1 minutes 26.9 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat May 27 16:15:50 2017. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-55,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/124650/Gau-1376.chk" --------- H2OCl(+1) --------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. O,0,0.006639435,0.0263845711,0.004670667 H,0,-0.0051037477,-0.0083552321,0.9883654944 H,0,0.9285056694,-0.0083552323,-0.338776653 Cl,0,-0.7921377945,1.4608156884,-0.557247998 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9844 calculate D2E/DX2 analytically ! ! R2 R(1,3) 0.9844 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.7353 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 111.0131 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 110.3202 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 110.3202 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,3) 123.0168 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 8 0 0.006639 0.026385 0.004671 2 1 0 -0.005104 -0.008355 0.988365 3 1 0 0.928506 -0.008355 -0.338777 4 17 0 -0.792138 1.460816 -0.557248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.984378 0.000000 3 H 0.984378 1.622631 0.000000 4 Cl 1.735336 2.273061 2.273061 0.000000 Stoichiometry ClH2O(1+) Framework group CS[SG(ClO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.032619 1.067297 0.000000 2 1 0 -0.407736 1.409138 0.811316 3 1 0 -0.407736 1.409138 -0.811316 4 17 0 0.032619 -0.668038 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 305.0297399 13.3065178 12.9662404 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 24 symmetry adapted cartesian basis functions of A" symmetry. There are 50 symmetry adapted basis functions of A' symmetry. There are 24 symmetry adapted basis functions of A" symmetry. 74 basis functions, 117 primitive gaussians, 78 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 58.3148003678 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 2.91D-03 NBF= 50 24 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 50 24 Initial guess from the checkpoint file: "/scratch/webmo-13362/124650/Gau-1376.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 (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=5858338. 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(RM062X) = -536.199796403 A.U. after 1 cycles NFock= 1 Conv=0.68D-09 -V/T= 2.0022 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 74 NOA= 13 NOB= 13 NVA= 61 NVB= 61 **** Warning!!: The largest alpha MO coefficient is 0.10284491D+02 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. 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=5821701. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 6.61D-15 8.33D-09 XBig12= 1.09D+01 2.12D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 6.61D-15 8.33D-09 XBig12= 1.25D+00 3.58D-01. 12 vectors produced by pass 2 Test12= 6.61D-15 8.33D-09 XBig12= 2.58D-02 3.92D-02. 12 vectors produced by pass 3 Test12= 6.61D-15 8.33D-09 XBig12= 2.61D-04 3.61D-03. 12 vectors produced by pass 4 Test12= 6.61D-15 8.33D-09 XBig12= 1.17D-06 2.83D-04. 12 vectors produced by pass 5 Test12= 6.61D-15 8.33D-09 XBig12= 7.94D-09 2.35D-05. 6 vectors produced by pass 6 Test12= 6.61D-15 8.33D-09 XBig12= 3.26D-11 1.50D-06. 3 vectors produced by pass 7 Test12= 6.61D-15 8.33D-09 XBig12= 9.80D-14 7.28D-08. InvSVY: IOpt=1 It= 1 EMax= 1.33D-15 Solved reduced A of dimension 81 with 12 vectors. Isotropic polarizability for W= 0.000000 16.28 Bohr**3. 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 (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -103.00935 -20.07304 -10.14554 -7.87526 -7.86044 Alpha occ. eigenvalues -- -7.86007 -1.57226 -1.20682 -1.02125 -0.91169 Alpha occ. eigenvalues -- -0.84325 -0.66895 -0.65326 Alpha virt. eigenvalues -- -0.33834 -0.20363 -0.14700 -0.10358 -0.09150 Alpha virt. eigenvalues -- -0.06484 -0.05912 -0.03570 -0.02023 -0.01538 Alpha virt. eigenvalues -- 0.06839 0.16577 0.21505 0.23561 0.25255 Alpha virt. eigenvalues -- 0.25914 0.28089 0.28283 0.29016 0.30735 Alpha virt. eigenvalues -- 0.41575 0.65481 0.71699 0.73026 0.80913 Alpha virt. eigenvalues -- 0.91290 1.03730 1.13018 1.33813 1.34532 Alpha virt. eigenvalues -- 1.41992 1.59201 1.72953 1.73922 1.93840 Alpha virt. eigenvalues -- 2.04910 2.05902 2.09942 2.10643 2.18201 Alpha virt. eigenvalues -- 2.21563 2.21795 2.25833 2.31533 2.43303 Alpha virt. eigenvalues -- 2.62353 2.62362 4.68113 5.01491 5.48991 Alpha virt. eigenvalues -- 6.45049 6.49638 6.51198 6.70063 6.71197 Alpha virt. eigenvalues -- 9.54281 25.60378 25.64649 26.34901 49.58296 Alpha virt. eigenvalues -- 215.60323 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.432048 0.327064 0.327064 0.021108 2 H 0.327064 0.287585 -0.018334 -0.003004 3 H 0.327064 -0.018334 0.287585 -0.003004 4 Cl 0.021108 -0.003004 -0.003004 16.690996 Mulliken charges: 1 1 O -0.107284 2 H 0.406690 3 H 0.406690 4 Cl 0.293904 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.706096 4 Cl 0.293904 APT charges: 1 1 O -0.407549 2 H 0.438202 3 H 0.438202 4 Cl 0.531144 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O 0.468856 4 Cl 0.531144 Electronic spatial extent (au): = 107.7629 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.7189 Y= 3.5388 Z= 0.0000 Tot= 3.9341 Quadrupole moment (field-independent basis, Debye-Ang): XX= -17.0522 YY= -6.5972 ZZ= -13.9602 XY= -3.0656 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.5157 YY= 5.9393 ZZ= -1.4237 XY= -3.0656 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.0137 YYY= 10.0464 ZZZ= 0.0000 XYY= -4.3254 XXY= 2.5983 XXZ= 0.0000 XZZ= -1.7530 YZZ= 6.8478 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17.4205 YYYY= -59.5684 ZZZZ= -15.6007 XXXY= 0.6203 XXXZ= 0.0000 YYYX= -5.4000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -15.9776 XXZZ= -5.2942 YYZZ= -10.0917 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.8414 N-N= 5.831480036778D+01 E-N=-1.382290221847D+03 KE= 5.350205154875D+02 Symmetry A' KE= 4.847378710813D+02 Symmetry A" KE= 5.028264440624D+01 Exact polarizability: 12.598 -0.955 22.363 0.000 0.000 13.872 Approx polarizability: 15.046 -0.814 27.929 0.000 0.000 16.760 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -44.4237 -0.0027 -0.0023 0.0019 34.6629 65.0721 Low frequencies --- 708.3467 841.9871 1063.5046 Diagonal vibrational polarizability: 7.5273724 5.2309842 1.0621220 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 A' A' A" Frequencies -- 708.3459 841.9865 1063.4926 Red. masses -- 8.3464 1.2005 1.0838 Frc consts -- 2.4674 0.5014 0.7222 IR Inten -- 56.1039 207.8094 4.8484 Atom AN X Y Z X Y Z X Y Z 1 8 0.08 0.57 0.00 0.09 -0.03 0.00 0.00 0.00 0.06 2 1 -0.53 0.08 -0.10 -0.50 -0.48 -0.11 0.09 0.68 -0.16 3 1 -0.53 0.08 0.10 -0.50 -0.48 0.11 -0.09 -0.68 -0.16 4 17 0.00 -0.26 0.00 -0.01 0.04 0.00 0.00 0.00 -0.02 4 5 6 A' A' A" Frequencies -- 1618.8324 3558.7292 3641.2661 Red. masses -- 1.0770 1.0423 1.0907 Frc consts -- 1.6629 7.7776 8.5206 IR Inten -- 107.6440 355.5349 466.4572 Atom AN X Y Z X Y Z X Y Z 1 8 -0.03 0.06 0.00 0.04 -0.03 0.00 0.00 0.00 0.07 2 1 0.32 -0.49 0.40 -0.30 0.24 0.59 0.32 -0.23 -0.58 3 1 0.32 -0.49 -0.40 -0.30 0.24 -0.59 -0.32 0.23 -0.58 4 17 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 17 and mass 34.96885 Molecular mass: 52.97942 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 5.91661 135.62836 139.18770 X -0.03508 0.00000 0.99938 Y 0.99938 0.00000 0.03508 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 14.63910 0.63861 0.62228 Rotational constants (GHZ): 305.02974 13.30652 12.96624 Zero-point vibrational energy 68382.4 (Joules/Mol) 16.34380 (Kcal/Mol) Vibrational temperatures: 1019.15 1211.43 1530.13 2329.14 5120.21 (Kelvin) 5238.96 Zero-point correction= 0.026045 (Hartree/Particle) Thermal correction to Energy= 0.029086 Thermal correction to Enthalpy= 0.030030 Thermal correction to Gibbs Free Energy= 0.002602 Sum of electronic and zero-point Energies= -536.173751 Sum of electronic and thermal Energies= -536.170710 Sum of electronic and thermal Enthalpies= -536.169766 Sum of electronic and thermal Free Energies= -536.197194 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 18.252 7.721 57.728 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.824 Rotational 0.889 2.981 19.352 Vibrational 16.474 1.759 0.552 Q Log10(Q) Ln(Q) Total Bot 0.635554D-01 -1.196848 -2.755843 Total V=0 0.607051D+11 10.783225 24.829293 Vib (Bot) 0.110835D-11 -11.955322 -27.528146 Vib (V=0) 0.105865D+01 0.024750 0.056990 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.151571D+08 7.180616 16.533979 Rotational 0.378319D+04 3.577858 8.238324 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 -0.000031460 0.000095614 -0.000022131 2 1 0.000024317 0.000015088 0.000035967 3 1 0.000042068 0.000015088 0.000010733 4 17 -0.000034925 -0.000125789 -0.000024569 ------------------------------------------------------------------- Cartesian Forces: Max 0.000125789 RMS 0.000052036 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000065763 RMS 0.000032112 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 0.46535 R2 0.00039 0.46535 R3 0.00509 0.00509 0.23808 A1 0.00640 0.00640 -0.01400 0.05670 A2 -0.00279 0.00431 0.02490 -0.04365 0.11417 A3 0.00431 -0.00279 0.02490 -0.04365 -0.02083 D1 0.00914 0.00914 0.01626 0.01223 0.00842 A3 D1 A3 0.11417 D1 0.00842 0.02697 ITU= 0 Eigenvalues --- 0.03530 0.12737 0.13485 0.25158 0.46511 Eigenvalues --- 0.46658 Angle between quadratic step and forces= 42.51 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00023314 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000010 ClnCor: largest displacement from symmetrization is 6.73D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.86021 0.00002 0.00000 0.00004 0.00004 1.86024 R2 1.86021 0.00002 0.00000 0.00004 0.00004 1.86024 R3 3.27931 -0.00007 0.00000 -0.00039 -0.00039 3.27892 A1 1.93754 -0.00001 0.00000 0.00010 0.00010 1.93764 A2 1.92545 0.00003 0.00000 0.00037 0.00037 1.92582 A3 1.92545 0.00003 0.00000 0.00037 0.00037 1.92582 D1 2.14705 0.00002 0.00000 0.00063 0.00063 2.14767 Item Value Threshold Converged? Maximum Force 0.000066 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.000506 0.001800 YES RMS Displacement 0.000233 0.001200 YES Predicted change in Energy=-2.856987D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.9844 -DE/DX = 0.0 ! ! R2 R(1,3) 0.9844 -DE/DX = 0.0 ! ! R3 R(1,4) 1.7353 -DE/DX = -0.0001 ! ! A1 A(2,1,3) 111.0131 -DE/DX = 0.0 ! ! A2 A(2,1,4) 110.3202 -DE/DX = 0.0 ! ! A3 A(3,1,4) 110.3202 -DE/DX = 0.0 ! ! D1 D(2,1,4,3) 123.0168 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-4\Freq\RM062X\6-311+G(2d,p)\Cl1H2O1(1+)\ZDANOVSKAIA \27-May-2017\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RM062X /6-311+G(2d,p) Freq\\H2OCl(+1)\\1,1\O,0.006639435,0.0263845711,0.00467 0667\H,-0.0051037477,-0.0083552321,0.9883654944\H,0.9285056694,-0.0083 552323,-0.338776653\Cl,-0.7921377945,1.4608156884,-0.557247998\\Versio n=EM64L-G09RevD.01\State=1-A'\HF=-536.1997964\RMSD=6.832e-10\RMSF=5.20 4e-05\ZeroPoint=0.0260455\Thermal=0.0290863\Dipole=1.0980609,-0.770256 3,0.7724568\DipoleDeriv=-0.4183705,0.2643077,-0.0372401,0.1493657,-0.4 126455,0.1050748,-0.03724,0.1859335,-0.3916305,0.3390649,0.0929755,-0. 0401332,0.0631991,0.3492111,-0.0233145,0.0432266,-0.1464252,0.6263307, 0.5945146,-0.1063957,-0.0484855,-0.0005879,0.3492111,0.0673599,-0.1318 452,0.1369845,0.370881,0.484791,-0.2508875,0.1258588,-0.211977,0.71422 34,-0.1491202,0.1258587,-0.1764927,0.3944189\Polar=15.6830549,-4.00196 76,18.3816472,1.2737843,-2.8152787,14.7684218\PG=CS [SG(Cl1O1),X(H2)]\ NImag=0\\0.52211772,-0.10625971,0.18514536,-0.11962487,-0.07475090,0.6 0801364,-0.05427333,0.01966828,-0.01113598,0.04831240,0.01944631,-0.02 345700,-0.00635791,-0.01917585,0.03111134,0.02138897,0.01840088,-0.458 03234,-0.01439603,-0.01671557,0.46440079,-0.40867062,0.02396455,0.1486 2538,0.00682050,-0.00492611,-0.00221148,0.40773535,0.00058706,-0.02345 700,0.02045085,-0.00228722,0.00082830,-0.00441281,-0.02221197,0.031111 34,0.11610044,0.01229366,-0.10363505,0.03818910,-0.00066158,-0.0060962 6,-0.14343677,-0.01239967,0.10497784,-0.05917377,0.06262688,-0.0178645 4,-0.00085956,0.00465566,-0.00478146,-0.00588522,0.02391214,-0.0108527 7,0.06591855,0.08622634,-0.13823136,0.06065795,0.00179480,-0.00848264, 0.00272749,0.00317353,-0.00848264,0.00076760,-0.09119467,0.15519663,-0 .01786454,0.04405635,-0.04634625,-0.01265709,0.02373505,-0.00027219,-0 .00297713,-0.00363837,0.00475347,0.03349876,-0.06415304,0.04186497\\0. 00003146,-0.00009561,0.00002213,-0.00002432,-0.00001509,-0.00003597,-0 .00004207,-0.00001509,-0.00001073,0.00003493,0.00012579,0.00002457\\\@ TOWERING GENIUS DISDAINS A BEATEN PATH. IT SEEKS REGIONS HITHERTO UNEXPLORED. -- ABRAHAM LINCOLN Job cpu time: 0 days 0 hours 0 minutes 59.7 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat May 27 16:15:56 2017.