Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/110384/Gau-1943.inp" -scrdir="/scratch/webmo-13362/110384/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 1944. 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 22-Apr-2017 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 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; ------- O3S opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 S O 1 B1 O 1 B2 2 A1 O 1 B3 2 A2 3 D1 0 Variables: B1 1.45316 B2 1.45316 B3 1.45316 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) 1.4532 estimate D2E/DX2 ! ! R2 R(1,3) 1.4532 estimate D2E/DX2 ! ! R3 R(1,4) 1.4532 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-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 16 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.453156 3 8 0 1.258470 0.000000 -0.726578 4 8 0 -1.258470 0.000000 -0.726578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.453156 0.000000 3 O 1.453156 2.516940 0.000000 4 O 1.453156 2.516940 2.516940 0.000000 Stoichiometry O3S Framework group D3H[O(S),3C2(O)] 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 16 0 0.000000 0.000000 0.000000 2 8 0 0.000000 1.453156 0.000000 3 8 0 1.258470 -0.726578 0.000000 4 8 0 -1.258470 -0.726578 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9751529 9.9751529 4.9875764 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.2036483788 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 1.31D-02 NBF= 29 6 18 11 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 18 11 ExpMin= 1.17D-01 ExpMax= 2.19D+04 ExpMxC= 3.30D+03 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 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 (A1') (E') (E') (A1') (A1') (E') (E') (A2") (A1') (E') (E') (A1') (E') (E') (A2") (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E") (E") (E') (E') (A2') (A1') (A2") (E') (E') (A1') (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state of the initial guess is 1-A1'. Keep R1 ints in memory in symmetry-blocked form, NReq=3087878. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -623.759192030 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0055 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1') (E') (E') (A1') (A1') (A2") (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2') (A2") (E') (E') (A1') (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -89.18138 -19.23848 -19.23848 -19.23847 -8.21120 Alpha occ. eigenvalues -- -6.17658 -6.17398 -6.17398 -1.21143 -1.08345 Alpha occ. eigenvalues -- -1.08345 -0.64210 -0.55514 -0.53386 -0.53386 Alpha occ. eigenvalues -- -0.42085 -0.42085 -0.39523 -0.39523 -0.34760 Alpha virt. eigenvalues -- -0.10856 -0.09813 0.14634 0.14634 0.23483 Alpha virt. eigenvalues -- 0.26555 0.34447 0.34447 0.60281 0.60281 Alpha virt. eigenvalues -- 0.72654 0.75423 0.75423 0.89769 0.89769 Alpha virt. eigenvalues -- 0.92494 0.94049 0.94049 0.98739 1.03036 Alpha virt. eigenvalues -- 1.10298 1.10298 1.23483 1.38127 1.38127 Alpha virt. eigenvalues -- 1.69662 1.71072 1.71072 1.72542 1.73865 Alpha virt. eigenvalues -- 1.73865 1.77345 1.90091 2.02942 2.02942 Alpha virt. eigenvalues -- 2.23663 2.23663 2.56711 2.75334 2.75334 Alpha virt. eigenvalues -- 3.48354 3.74549 3.74549 3.88662 Condensed to atoms (all electrons): 1 2 3 4 1 S 13.626999 0.395351 0.395351 0.395351 2 O 0.395351 8.091050 -0.045376 -0.045376 3 O 0.395351 -0.045376 8.091050 -0.045376 4 O 0.395351 -0.045376 -0.045376 8.091050 Mulliken charges: 1 1 S 1.186949 2 O -0.395650 3 O -0.395650 4 O -0.395650 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.186949 2 O -0.395650 3 O -0.395650 4 O -0.395650 Electronic spatial extent (au): = 245.8120 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= -31.1817 YY= -31.1817 ZZ= -24.8363 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1151 YY= -2.1151 ZZ= 4.2303 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.4951 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.4951 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -128.6782 YYYY= -128.6782 ZZZZ= -19.2271 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.8927 XXZZ= -23.9619 YYZZ= -23.9619 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.802036483788D+02 E-N=-1.836098098731D+03 KE= 6.203501750801D+02 Symmetry A1 KE= 4.579909032779D+02 Symmetry A2 KE= 4.618583582524D+00 Symmetry B1 KE= 1.140507834572D+02 Symmetry B2 KE= 4.368990476247D+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 16 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 0.000119203 3 8 0.000103232 0.000000000 -0.000059601 4 8 -0.000103232 0.000000000 -0.000059601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119203 RMS 0.000059601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119203 RMS 0.000078036 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. The second derivative matrix: R1 R2 R3 A1 A2 R1 0.94544 R2 0.00000 0.94544 R3 0.00000 0.00000 0.94544 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 0.04561 ITU= 0 Eigenvalues --- 0.04561 0.25000 0.25000 0.94544 0.94544 Eigenvalues --- 0.94544 RFO step: Lambda=-4.50877961D-08 EMin= 4.56140781D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008254 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.07D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74607 0.00012 0.00000 0.00013 0.00013 2.74619 R2 2.74607 0.00012 0.00000 0.00013 0.00013 2.74619 R3 2.74607 0.00012 0.00000 0.00013 0.00013 2.74619 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 0.000119 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000126 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-2.254390D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4532 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4532 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.4532 -DE/DX = 0.0001 ! ! 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 16 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.453156 3 8 0 1.258470 0.000000 -0.726578 4 8 0 -1.258470 0.000000 -0.726578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.453156 0.000000 3 O 1.453156 2.516940 0.000000 4 O 1.453156 2.516940 2.516940 0.000000 Stoichiometry O3S Framework group D3H[O(S),3C2(O)] 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 16 0 0.000000 0.000000 0.000000 2 8 0 0.000000 1.453156 0.000000 3 8 0 1.258470 -0.726578 0.000000 4 8 0 -1.258470 -0.726578 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9751529 9.9751529 4.9875764 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: S O,1,B1 O,1,B2,2,A1 O,1,B3,2,A2,3,D1,0 Variables: B1=1.45315595 B2=1.45315595 B3=1.45315595 A1=120. A2=120. D1=180. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\O3S1\BESSELMAN\22-Apr-2017\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\O3S opt\\0,1\S,0.,0., 0.\O,0.,0.,1.453155951\O,1.2584699692,0.,-0.7265779755\O,-1.2584699692 ,0.,-0.7265779755\\Version=EM64L-G09RevD.01\State=1-A1'\HF=-623.759192 \RMSD=4.189e-09\RMSF=5.960e-05\Dipole=0.,0.,0.\Quadrupole=-1.5725512,3 .1451023,-1.5725512,0.,0.,0.\PG=D03H [O(S1),3C2(O1)]\\@ TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 0 minutes 23.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 21:07:28 2017. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/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=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=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-13362/110384/Gau-1944.chk" ------- O3S opt ------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. S,0,0.,0.,0. O,0,0.,0.,1.453155951 O,0,1.2584699692,0.,-0.7265779755 O,0,-1.2584699692,0.,-0.7265779755 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4532 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4532 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.4532 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 16 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.453156 3 8 0 1.258470 0.000000 -0.726578 4 8 0 -1.258470 0.000000 -0.726578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 S 0.000000 2 O 1.453156 0.000000 3 O 1.453156 2.516940 0.000000 4 O 1.453156 2.516940 2.516940 0.000000 Stoichiometry O3S Framework group D3H[O(S),3C2(O)] 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 16 0 0.000000 0.000000 0.000000 2 8 0 0.000000 1.453156 0.000000 3 8 0 1.258470 -0.726578 0.000000 4 8 0 -1.258470 -0.726578 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9751529 9.9751529 4.9875764 Standard basis: 6-31G(d) (6D, 7F) There are 29 symmetry adapted cartesian basis functions of A1 symmetry. There are 6 symmetry adapted cartesian basis functions of A2 symmetry. There are 18 symmetry adapted cartesian basis functions of B1 symmetry. There are 11 symmetry adapted cartesian basis functions of B2 symmetry. There are 29 symmetry adapted basis functions of A1 symmetry. There are 6 symmetry adapted basis functions of A2 symmetry. There are 18 symmetry adapted basis functions of B1 symmetry. There are 11 symmetry adapted basis functions of B2 symmetry. 64 basis functions, 136 primitive gaussians, 64 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 180.2036483788 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 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 64 RedAO= T EigKep= 1.31D-02 NBF= 29 6 18 11 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 29 6 18 11 Initial guess from the checkpoint file: "/scratch/webmo-13362/110384/Gau-1944.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 (A1') (E') (E') (A1') (A1') (A2") (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2') (A2") (E') (E') (A1') (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') Keep R1 ints in memory in symmetry-blocked form, NReq=3087878. 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(RB3LYP) = -623.759192030 A.U. after 1 cycles NFock= 1 Conv=0.50D-09 -V/T= 2.0055 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 64 NOA= 20 NOB= 20 NVA= 44 NVB= 44 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=3055854. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 9.78D-15 1.11D-08 XBig12= 3.55D+01 4.50D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 9.78D-15 1.11D-08 XBig12= 1.53D+01 1.31D+00. 9 vectors produced by pass 2 Test12= 9.78D-15 1.11D-08 XBig12= 3.33D-01 2.39D-01. 9 vectors produced by pass 3 Test12= 9.78D-15 1.11D-08 XBig12= 2.04D-02 4.74D-02. 9 vectors produced by pass 4 Test12= 9.78D-15 1.11D-08 XBig12= 8.42D-05 2.35D-03. 8 vectors produced by pass 5 Test12= 9.78D-15 1.11D-08 XBig12= 3.58D-07 2.18D-04. 7 vectors produced by pass 6 Test12= 9.78D-15 1.11D-08 XBig12= 8.42D-10 1.06D-05. 3 vectors produced by pass 7 Test12= 9.78D-15 1.11D-08 XBig12= 1.58D-12 4.63D-07. 1 vectors produced by pass 8 Test12= 9.78D-15 1.11D-08 XBig12= 1.90D-15 1.45D-08. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 64 with 9 vectors. Isotropic polarizability for W= 0.000000 22.67 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 (A1') (E') (E') (A1') (A1') (A2") (E') (E') (A1') (E') (E') (A1') (A2") (E') (E') (E') (E') (E") (E") (A2') Virtual (A2") (A1') (E') (E') (A1') (A2") (E') (E') (E") (E") (A1') (E') (E') (E") (E") (A1') (E') (E') (A2') (A2") (E') (E') (A1') (E') (E') (A2') (E") (E") (A1") (E') (E') (A1') (A2") (E") (E") (E') (E') (A1') (E') (E') (A1') (E') (E') (A1') The electronic state is 1-A1'. Alpha occ. eigenvalues -- -89.18138 -19.23848 -19.23848 -19.23847 -8.21120 Alpha occ. eigenvalues -- -6.17658 -6.17398 -6.17398 -1.21143 -1.08345 Alpha occ. eigenvalues -- -1.08345 -0.64210 -0.55514 -0.53386 -0.53386 Alpha occ. eigenvalues -- -0.42085 -0.42085 -0.39523 -0.39523 -0.34760 Alpha virt. eigenvalues -- -0.10856 -0.09813 0.14634 0.14634 0.23483 Alpha virt. eigenvalues -- 0.26555 0.34447 0.34447 0.60281 0.60281 Alpha virt. eigenvalues -- 0.72654 0.75423 0.75423 0.89769 0.89769 Alpha virt. eigenvalues -- 0.92494 0.94049 0.94049 0.98739 1.03036 Alpha virt. eigenvalues -- 1.10298 1.10298 1.23483 1.38127 1.38127 Alpha virt. eigenvalues -- 1.69662 1.71072 1.71072 1.72542 1.73865 Alpha virt. eigenvalues -- 1.73865 1.77345 1.90091 2.02942 2.02942 Alpha virt. eigenvalues -- 2.23663 2.23663 2.56711 2.75334 2.75334 Alpha virt. eigenvalues -- 3.48354 3.74549 3.74549 3.88662 Condensed to atoms (all electrons): 1 2 3 4 1 S 13.626999 0.395351 0.395351 0.395351 2 O 0.395351 8.091050 -0.045376 -0.045376 3 O 0.395351 -0.045376 8.091050 -0.045376 4 O 0.395351 -0.045376 -0.045376 8.091050 Mulliken charges: 1 1 S 1.186949 2 O -0.395650 3 O -0.395650 4 O -0.395650 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 S 1.186949 2 O -0.395650 3 O -0.395650 4 O -0.395650 APT charges: 1 1 S 1.557985 2 O -0.519331 3 O -0.519329 4 O -0.519329 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 S 1.557985 2 O -0.519331 3 O -0.519329 4 O -0.519329 Electronic spatial extent (au): = 245.8120 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= -31.1817 YY= -31.1817 ZZ= -24.8363 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.1151 YY= -2.1151 ZZ= 4.2303 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -2.4951 ZZZ= 0.0000 XYY= 0.0000 XXY= 2.4951 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -128.6782 YYYY= -128.6782 ZZZZ= -19.2271 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -42.8927 XXZZ= -23.9619 YYZZ= -23.9619 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.802036483788D+02 E-N=-1.836098099066D+03 KE= 6.203501751043D+02 Symmetry A1 KE= 4.579909032700D+02 Symmetry A2 KE= 4.618583596808D+00 Symmetry B1 KE= 1.140507834497D+02 Symmetry B2 KE= 4.368990478788D+01 Exact polarizability: 27.124 0.000 27.125 0.000 0.000 13.763 Approx polarizability: 55.683 0.000 55.683 0.000 0.000 20.434 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 --- -20.4755 -8.9143 -8.9143 -0.0137 0.0027 0.0336 Low frequencies --- 454.5409 497.6233 497.6271 Diagonal vibrational polarizability: 5.3336120 5.3327208 4.2587452 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 A2" E' E' Frequencies -- 454.5409 497.6233 497.6271 Red. masses -- 22.8466 17.3055 17.3056 Frc consts -- 2.7811 2.5249 2.5249 IR Inten -- 32.6960 26.2386 26.2420 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.65 0.00 0.29 0.00 -0.29 0.00 0.00 2 8 0.00 0.00 -0.44 0.00 0.33 0.00 0.71 0.00 0.00 3 8 0.00 0.00 -0.44 -0.45 -0.45 0.00 -0.07 0.45 0.00 4 8 0.00 0.00 -0.44 0.45 -0.45 0.00 -0.07 -0.45 0.00 4 5 6 A1' E' E' Frequencies -- 1023.2191 1352.0289 1352.0435 Red. masses -- 15.9949 20.6164 20.6164 Frc consts -- 9.8666 22.2041 22.2047 IR Inten -- 0.0000 168.5791 168.5446 Atom AN X Y Z X Y Z X Y Z 1 16 0.00 0.00 0.00 0.54 0.00 0.00 0.00 0.54 0.00 2 8 0.00 0.58 0.00 -0.03 0.00 0.00 0.00 -0.69 0.00 3 8 0.50 -0.29 0.00 -0.52 0.29 0.00 0.29 -0.19 0.00 4 8 -0.50 -0.29 0.00 -0.52 -0.29 0.00 -0.29 -0.19 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 16 and mass 31.97207 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 8 and mass 15.99491 Atom 4 has atomic number 8 and mass 15.99491 Molecular mass: 79.95682 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 180.92366 180.92366 361.84733 X -0.58471 0.81124 0.00000 Y 0.81124 0.58471 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an oblate symmetric top. Rotational symmetry number 6. Rotational temperatures (Kelvin) 0.47873 0.47873 0.23937 Rotational constants (GHZ): 9.97515 9.97515 4.98758 Zero-point vibrational energy 30965.8 (Joules/Mol) 7.40101 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 653.98 715.97 715.97 1472.18 1945.27 (Kelvin) 1945.29 Zero-point correction= 0.011794 (Hartree/Particle) Thermal correction to Energy= 0.015390 Thermal correction to Enthalpy= 0.016334 Thermal correction to Gibbs Free Energy= -0.012989 Sum of electronic and zero-point Energies= -623.747398 Sum of electronic and thermal Energies= -623.743802 Sum of electronic and thermal Enthalpies= -623.742858 Sum of electronic and thermal Free Energies= -623.772181 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 9.658 10.424 61.716 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.051 Rotational 0.889 2.981 20.425 Vibrational 7.880 4.463 2.239 Vibration 1 0.813 1.351 0.782 Vibration 2 0.853 1.255 0.664 Vibration 3 0.853 1.255 0.664 Q Log10(Q) Ln(Q) Total Bot 0.942888D+06 5.974460 13.756703 Total V=0 0.250861D+12 11.399433 26.248164 Vib (Bot) 0.516736D-05 -5.286731 -12.173149 Vib (Bot) 1 0.375882D+00 -0.424948 -0.978480 Vib (Bot) 2 0.330972D+00 -0.480208 -1.105721 Vib (Bot) 3 0.330969D+00 -0.480213 -1.105732 Vib (V=0) 0.137481D+01 0.138241 0.318312 Vib (V=0) 1 0.112553D+01 0.051357 0.118254 Vib (V=0) 2 0.109962D+01 0.041242 0.094964 Vib (V=0) 3 0.109962D+01 0.041241 0.094962 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.281021D+08 7.448738 17.151354 Rotational 0.649312D+04 3.812453 8.778498 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 16 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 0.000119219 3 8 0.000103247 0.000000000 -0.000059610 4 8 -0.000103247 0.000000000 -0.000059610 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119219 RMS 0.000059610 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119219 RMS 0.000078047 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 0.63223 R2 0.00076 0.63222 R3 0.00076 0.00076 0.63222 A1 0.01205 0.01206 -0.02411 0.17745 A2 0.01205 -0.02411 0.01206 -0.08872 0.17745 A3 -0.02410 0.01206 0.01206 -0.08872 -0.08872 D1 0.00000 0.00000 0.00000 0.00000 0.00000 A3 D1 A3 0.17745 D1 0.00000 0.09436 ITU= 0 Eigenvalues --- 0.09436 0.26262 0.26263 0.63374 0.63501 Eigenvalues --- 0.63502 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012315 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.53D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.74607 0.00012 0.00000 0.00019 0.00019 2.74625 R2 2.74607 0.00012 0.00000 0.00019 0.00019 2.74625 R3 2.74607 0.00012 0.00000 0.00019 0.00019 2.74625 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 0.000119 0.000450 YES RMS Force 0.000078 0.000300 YES Maximum Displacement 0.000188 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-3.364123D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4532 -DE/DX = 0.0001 ! ! R2 R(1,3) 1.4532 -DE/DX = 0.0001 ! ! R3 R(1,4) 1.4532 -DE/DX = 0.0001 ! ! 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-0-12\Freq\RB3LYP\6-31G(d)\O3S1\BESSELMAN\22-Apr-2017\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\O3S opt\\0,1\S,0.,0.,0.\O,0.,0.,1.453155951\O,1.2584699692,0.,-0.72 65779755\O,-1.2584699692,0.,-0.7265779755\\Version=EM64L-G09RevD.01\St ate=1-A1'\HF=-623.759192\RMSD=5.038e-10\RMSF=5.961e-05\ZeroPoint=0.011 7943\Thermal=0.0153903\Dipole=0.,0.,0.\DipoleDeriv=1.9359954,0.,0.,0., 0.8021944,0.,0.,0.,1.9357662,-0.4903142,0.,0.,0.,-0.2674018,0.,0.,0.,- 0.8002768,-0.7228134,0.,0.1341698,0.,-0.2673991,0.,0.1342292,0.,-0.567 7748,-0.7228134,0.,-0.1341698,0.,-0.2673991,0.,-0.1342292,0.,-0.567774 8\Polar=27.124345,0.,13.7629392,0.,0.,27.1246595\PG=D03H [O(S1),3C2(O1 )]\NImag=0\\1.03751541,0.,0.15002220,0.,0.,1.03755854,-0.08304669,0.,0 .,0.07048089,0.,-0.05000748,0.,0.,0.01663709,0.,0.,-0.60868008,0.,0.,0 .63223545,-0.47725305,0.,0.22759715,0.00628243,0.,-0.00593130,0.491796 81,0.,-0.05000742,0.,0.,0.01668519,0.,0.,0.01663709,0.22759627,0.,-0.2 1444713,0.03721151,0.,-0.01177721,-0.24324686,0.,0.21091953,-0.4772530 5,0.,-0.22759715,0.00628243,0.,0.00593130,-0.02080703,0.,-0.02157141,0 .49179681,0.,-0.05000742,0.,0.,0.01668519,0.,0.,0.01668519,0.,0.,0.016 63709,-0.22759627,0.,-0.21444713,-0.03721151,0.,-0.01177721,0.02157141 ,0.,0.01531225,0.24324686,0.,0.21091953\\0.,0.,0.,0.,0.,-0.00011922,-0 .00010325,0.,0.00005961,0.00010325,0.,0.00005961\\\@ ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 0 minutes 35.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 22 21:07:31 2017.