Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10780. 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. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision 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: EM64W-G09RevD.01 13-Apr-2013 07-Mar-2019 ****************************************** %chk=H:\Computational 1.3\CO2_1st.chk Default route: MaxDisk=10GB --------------------------------------------------------------------- # opt freq b3lyp/6-31g(d,p) geom=connectivity integral=grid=ultrafine --------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 O 1.73375 -0.69659 0. C 0.47535 -0.69659 0. O -0.78305 -0.69659 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.2584 estimate D2E/DX2 ! ! R2 R(2,3) 1.2584 estimate D2E/DX2 ! ! A1 L(1,2,3,-2,-1) 180.0 estimate D2E/DX2 ! ! A2 L(1,2,3,-3,-2) 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 8 0 1.733746 -0.696594 0.000000 2 6 0 0.475346 -0.696594 0.000000 3 8 0 -0.783054 -0.696594 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 C 1.258400 0.000000 3 O 2.516800 1.258400 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 1.258400 2 6 0 0.000000 0.000000 0.000000 3 8 0 0.000000 0.000000 -1.258400 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 9.9762622 9.9762622 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 53.8260352031 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 4.90D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=1434024. 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) = -188.554509922 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0123 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (DLTG) (DLTG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) (SGG) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.25383 -19.25382 -10.41523 -1.12048 -1.08065 Alpha occ. eigenvalues -- -0.57807 -0.51282 -0.48450 -0.48450 -0.36678 Alpha occ. eigenvalues -- -0.36678 Alpha virt. eigenvalues -- -0.02598 -0.02598 0.03157 0.37237 0.48321 Alpha virt. eigenvalues -- 0.48321 0.53626 0.62065 0.78864 0.86740 Alpha virt. eigenvalues -- 0.86740 0.93378 1.01873 1.01873 1.33253 Alpha virt. eigenvalues -- 1.34906 1.34906 1.42890 1.42890 1.73357 Alpha virt. eigenvalues -- 1.73357 1.81738 1.95566 1.95566 2.00447 Alpha virt. eigenvalues -- 2.00447 2.42736 2.79502 2.79502 2.80677 Alpha virt. eigenvalues -- 2.95986 3.63312 4.25172 4.35548 Condensed to atoms (all electrons): 1 2 3 1 O 7.897745 0.496687 -0.024452 2 C 0.496687 4.266665 0.496687 3 O -0.024452 0.496687 7.897745 Mulliken charges: 1 1 O -0.369980 2 C 0.739960 3 O -0.369980 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.369980 2 C 0.739960 3 O -0.369980 Electronic spatial extent (au): = 126.7934 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= -14.8489 YY= -14.8489 ZZ= -19.1443 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4318 YY= 1.4318 ZZ= -2.8636 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.9558 YYYY= -10.9558 ZZZZ= -113.7108 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.6519 XXZZ= -20.6076 YYZZ= -20.6076 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.382603520305D+01 E-N=-5.501863481339D+02 KE= 1.862624568636D+02 Symmetry AG KE= 1.005768513840D+02 Symmetry B1G KE= 7.530350730160D-34 Symmetry B2G KE= 4.860032218302D+00 Symmetry B3G KE= 4.860032218302D+00 Symmetry AU KE= 1.445712520618D-34 Symmetry B1U KE= 6.877815876336D+01 Symmetry B2U KE= 3.593691139800D+00 Symmetry B3U KE= 3.593691139800D+00 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 -0.141145873 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000000000 3 8 0.141145873 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.141145873 RMS 0.066536803 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.141145873 RMS 0.099805204 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 A1 A2 R1 0.80209 R2 0.00000 0.80209 A1 0.00000 0.00000 0.03565 A2 0.00000 0.00000 0.00000 0.03565 ITU= 0 Eigenvalues --- 0.03565 0.03565 0.80209 0.80209 RFO step: Lambda=-4.69298975D-02 EMin= 3.56487685D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.11755374 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.17D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.37803 -0.14115 0.00000 -0.16625 -0.16625 2.21179 R2 2.37803 -0.14115 0.00000 -0.16625 -0.16625 2.21179 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.141146 0.000450 NO RMS Force 0.099805 0.000300 NO Maximum Displacement 0.166246 0.001800 NO RMS Displacement 0.117554 0.001200 NO Predicted change in Energy=-2.476199D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.645772 -0.696594 0.000000 2 6 0 0.475346 -0.696594 0.000000 3 8 0 -0.695080 -0.696594 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 C 1.170426 0.000000 3 O 2.340853 1.170426 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 1.170426 2 6 0 0.000000 0.000000 0.000000 3 8 0 0.000000 0.000000 -1.170426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5323307 11.5323307 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.8718021996 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 4.48D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 Initial guess from the checkpoint file: "H:\Computational 1.3\CO2_1st.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 (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (DLTG) (SGG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 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=1434024. 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) = -188.580932936 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0090 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 -0.002716552 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000000000 3 8 0.002716552 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002716552 RMS 0.001280595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002716552 RMS 0.001920892 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= -2.64D-02 DEPred=-2.48D-02 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.35D-01 DXNew= 5.0454D-01 7.0532D-01 Trust test= 1.07D+00 RLast= 2.35D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.81738 R2 0.01529 0.81738 A1 0.00000 0.00000 0.03565 A2 0.00000 0.00000 0.00000 0.03565 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03565 0.03565 0.80209 0.83268 RFO step: Lambda= 0.00000000D+00 EMin= 3.56487685D-02 Quartic linear search produced a step of 0.01453. Iteration 1 RMS(Cart)= 0.00170851 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.94D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21179 -0.00272 -0.00242 0.00000 -0.00242 2.20937 R2 2.21179 -0.00272 -0.00242 0.00000 -0.00242 2.20937 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.002717 0.000450 NO RMS Force 0.001921 0.000300 NO Maximum Displacement 0.002416 0.001800 NO RMS Displacement 0.001709 0.001200 NO Predicted change in Energy=-8.266280D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.644494 -0.696594 0.000000 2 6 0 0.475346 -0.696594 0.000000 3 8 0 -0.693802 -0.696594 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 C 1.169148 0.000000 3 O 2.338296 1.169148 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 1.169148 2 6 0 0.000000 0.000000 0.000000 3 8 0 0.000000 0.000000 -1.169148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5575683 11.5575683 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.9350917132 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 4.47D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 Initial guess from the checkpoint file: "H:\Computational 1.3\CO2_1st.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 (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (SGG) (SGG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (SGG) (SGG) (DLTG) (DLTG) (PIG) (PIG) (PIG) (PIG) (PIG) (PIG) (DLTU) (SGU) (SGU) (SGU) (SGU) (DLTU) (SGU) (SGU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=1434024. 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) = -188.580939450 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0089 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 0.000024505 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000000000 3 8 -0.000024505 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024505 RMS 0.000011552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000024505 RMS 0.000017327 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= -6.51D-06 DEPred=-8.27D-06 R= 7.88D-01 TightC=F SS= 1.41D+00 RLast= 3.42D-03 DXNew= 8.4853D-01 1.0251D-02 Trust test= 7.88D-01 RLast= 3.42D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 A2 R1 0.96827 R2 0.16618 0.96827 A1 0.00000 0.00000 0.03565 A2 0.00000 0.00000 0.00000 0.03565 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03565 0.03565 0.80209 1.13445 RFO step: Lambda= 0.00000000D+00 EMin= 3.56487685D-02 Quartic linear search produced a step of -0.00890. Iteration 1 RMS(Cart)= 0.00001521 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.93D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20937 0.00002 0.00002 0.00000 0.00002 2.20939 R2 2.20937 0.00002 0.00002 0.00000 0.00002 2.20939 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000022 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-5.293034D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1691 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1691 -DE/DX = 0.0 ! ! A1 L(1,2,3,-2,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 1.644494 -0.696594 0.000000 2 6 0 0.475346 -0.696594 0.000000 3 8 0 -0.693802 -0.696594 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 C 1.169148 0.000000 3 O 2.338296 1.169148 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 1.169148 2 6 0 0.000000 0.000000 0.000000 3 8 0 0.000000 0.000000 -1.169148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5575683 11.5575683 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.23659 -19.23658 -10.38529 -1.16099 -1.11964 Alpha occ. eigenvalues -- -0.56233 -0.51655 -0.51277 -0.51277 -0.36997 Alpha occ. eigenvalues -- -0.36997 Alpha virt. eigenvalues -- 0.02992 0.02992 0.08434 0.36575 0.47260 Alpha virt. eigenvalues -- 0.47260 0.58436 0.73526 0.78154 0.87419 Alpha virt. eigenvalues -- 0.87419 1.03776 1.04166 1.04166 1.37743 Alpha virt. eigenvalues -- 1.39388 1.39388 1.40641 1.40641 1.72628 Alpha virt. eigenvalues -- 1.72628 1.83353 2.02762 2.02762 2.12107 Alpha virt. eigenvalues -- 2.12107 2.72078 2.91524 2.95403 2.95403 Alpha virt. eigenvalues -- 3.04934 3.74172 4.38896 4.45002 Condensed to atoms (all electrons): 1 2 3 1 O 7.793866 0.587513 -0.021644 2 C 0.587513 4.105503 0.587513 3 O -0.021644 0.587513 7.793866 Mulliken charges: 1 1 O -0.359735 2 C 0.719470 3 O -0.359735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.359735 2 C 0.719470 3 O -0.359735 Electronic spatial extent (au): = 113.6509 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= -14.4508 YY= -14.4508 ZZ= -18.9143 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4879 YY= 1.4879 ZZ= -2.9757 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3563 YYYY= -10.3563 ZZZZ= -100.4926 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4521 XXZZ= -18.0709 YYZZ= -18.0709 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.793509171320D+01 E-N=-5.588922796246D+02 KE= 1.869162268377D+02 Symmetry AG KE= 1.008894748144D+02 Symmetry B1G KE= 1.112083615253D-33 Symmetry B2G KE= 4.896533125530D+00 Symmetry B3G KE= 4.896533125530D+00 Symmetry AU KE= 1.943222809635D-34 Symmetry B1U KE= 6.901038814580D+01 Symmetry B2U KE= 3.611648813232D+00 Symmetry B3U KE= 3.611648813232D+00 1|1| IMPERIAL COLLEGE-SKCH-135-025|FOpt|RB3LYP|6-31G(d,p)|C1O2|FV3918| 07-Mar-2019|0||# opt freq b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine||Title Card Required||0,1|O,1.64449388,-0.69659442,0.|C ,0.47534612,-0.69659442,0.|O,-0.69380164,-0.69659442,0.||Version=EM64W -G09RevD.01|State=1-SGG|HF=-188.5809395|RMSD=8.312e-009|RMSF=1.155e-00 5|Dipole=0.,0.,0.|Quadrupole=-2.212371,1.1061855,1.1061855,0.,0.,0.|PG =D*H [O(C1),C*(O1.O1)]||@ Sacred cows make the best hamburger. -- Mark Twain Job cpu time: 0 days 0 hours 0 minutes 58.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 11:05:55 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) 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=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-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: "H:\Computational 1.3\CO2_1st.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. O,0,1.64449388,-0.69659442,0. C,0,0.47534612,-0.69659442,0. O,0,-0.69380164,-0.69659442,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1691 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.1691 calculate D2E/DX2 analytically ! ! A1 L(1,2,3,-2,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(1,2,3,-3,-2) 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 8 0 1.644494 -0.696594 0.000000 2 6 0 0.475346 -0.696594 0.000000 3 8 0 -0.693802 -0.696594 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 O 0.000000 2 C 1.169148 0.000000 3 O 2.338296 1.169148 0.000000 Stoichiometry CO2 Framework group D*H[O(C),C*(O.O)] Deg. of freedom 1 Full point group D*H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 1.169148 2 6 0 0.000000 0.000000 0.000000 3 8 0 0.000000 0.000000 -1.169148 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5575683 11.5575683 Standard basis: 6-31G(d,p) (6D, 7F) There are 14 symmetry adapted cartesian basis functions of AG symmetry. There are 2 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 1 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 5 symmetry adapted cartesian basis functions of B2U symmetry. There are 5 symmetry adapted cartesian basis functions of B3U symmetry. There are 14 symmetry adapted basis functions of AG symmetry. There are 2 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 1 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 5 symmetry adapted basis functions of B2U symmetry. There are 5 symmetry adapted basis functions of B3U symmetry. 45 basis functions, 84 primitive gaussians, 45 cartesian basis functions 11 alpha electrons 11 beta electrons nuclear repulsion energy 57.9350917132 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+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= 45 RedAO= T EigKep= 4.47D-03 NBF= 14 2 4 4 1 10 5 5 NBsUse= 45 1.00D-06 EigRej= -1.00D+00 NBFU= 14 2 4 4 1 10 5 5 Initial guess from the checkpoint file: "H:\Computational 1.3\CO2_1st.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 (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=1434024. 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) = -188.580939450 A.U. after 1 cycles NFock= 1 Conv=0.14D-08 -V/T= 2.0089 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 45 NBasis= 45 NAE= 11 NBE= 11 NFC= 0 NFV= 0 NROrb= 45 NOA= 11 NOB= 11 NVA= 34 NVB= 34 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 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=111 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=1407035. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 4.16D-15 1.11D-08 XBig12= 2.64D+01 3.45D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 4.16D-15 1.11D-08 XBig12= 9.63D+00 1.31D+00. 9 vectors produced by pass 2 Test12= 4.16D-15 1.11D-08 XBig12= 3.76D-02 6.59D-02. 9 vectors produced by pass 3 Test12= 4.16D-15 1.11D-08 XBig12= 1.47D-04 5.31D-03. 9 vectors produced by pass 4 Test12= 4.16D-15 1.11D-08 XBig12= 4.55D-07 2.49D-04. 7 vectors produced by pass 5 Test12= 4.16D-15 1.11D-08 XBig12= 5.01D-09 3.71D-05. 2 vectors produced by pass 6 Test12= 4.16D-15 1.11D-08 XBig12= 2.51D-11 1.65D-06. 1 vectors produced by pass 7 Test12= 4.16D-15 1.11D-08 XBig12= 1.73D-14 5.11D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 55 with 9 vectors. Isotropic polarizability for W= 0.000000 12.48 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 (SGG) (SGU) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (SGU) (PIU) (PIU) (SGG) (DLTG) (DLTG) (PIG) (PIG) (DLTU) (DLTU) (SGU) (DLTG) (DLTG) (PIU) (PIU) (SGG) (SGU) (PIG) (PIG) (SGG) (SGG) (SGG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -19.23659 -19.23658 -10.38529 -1.16099 -1.11964 Alpha occ. eigenvalues -- -0.56233 -0.51655 -0.51277 -0.51277 -0.36997 Alpha occ. eigenvalues -- -0.36997 Alpha virt. eigenvalues -- 0.02992 0.02992 0.08434 0.36575 0.47260 Alpha virt. eigenvalues -- 0.47260 0.58436 0.73526 0.78154 0.87419 Alpha virt. eigenvalues -- 0.87419 1.03776 1.04166 1.04166 1.37743 Alpha virt. eigenvalues -- 1.39388 1.39388 1.40641 1.40641 1.72628 Alpha virt. eigenvalues -- 1.72628 1.83353 2.02762 2.02762 2.12107 Alpha virt. eigenvalues -- 2.12107 2.72078 2.91524 2.95403 2.95403 Alpha virt. eigenvalues -- 3.04934 3.74172 4.38896 4.45002 Condensed to atoms (all electrons): 1 2 3 1 O 7.793866 0.587513 -0.021644 2 C 0.587513 4.105503 0.587513 3 O -0.021644 0.587513 7.793866 Mulliken charges: 1 1 O -0.359735 2 C 0.719470 3 O -0.359735 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.359735 2 C 0.719470 3 O -0.359735 APT charges: 1 1 O -0.543197 2 C 1.086394 3 O -0.543197 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 O -0.543197 2 C 1.086394 3 O -0.543197 Electronic spatial extent (au): = 113.6509 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= -14.4508 YY= -14.4508 ZZ= -18.9143 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4879 YY= 1.4879 ZZ= -2.9757 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -10.3563 YYYY= -10.3563 ZZZZ= -100.4926 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4521 XXZZ= -18.0709 YYZZ= -18.0709 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.793509171320D+01 E-N=-5.588922803541D+02 KE= 1.869162272749D+02 Symmetry AG KE= 1.008894749159D+02 Symmetry B1G KE= 1.112083584085D-33 Symmetry B2G KE= 4.896533175164D+00 Symmetry B3G KE= 4.896533175164D+00 Symmetry AU KE= 1.943222651057D-34 Symmetry B1U KE= 6.901038826211D+01 Symmetry B2U KE= 3.611648873272D+00 Symmetry B3U KE= 3.611648873272D+00 Exact polarizability: 7.688 0.000 7.688 0.000 0.000 22.075 Approx polarizability: 9.915 0.000 9.915 0.000 0.000 46.778 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 --- -4.4563 -4.4563 0.0012 0.0012 0.0013 639.9909 Low frequencies --- 639.9909 1372.0765 2436.3733 Diagonal vibrational polarizability: 2.0183088 2.0183088 2.4746074 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 PIU PIU SGG Frequencies -- 639.9909 639.9909 1372.0765 Red. masses -- 12.8774 12.8774 15.9949 Frc consts -- 3.1076 3.1076 17.7414 IR Inten -- 30.7186 30.7186 0.0000 Atom AN X Y Z X Y Z X Y Z 1 8 0.00 0.33 0.00 0.33 0.00 0.00 0.00 0.00 0.71 2 6 0.00 -0.88 0.00 -0.88 0.00 0.00 0.00 0.00 0.00 3 8 0.00 0.33 0.00 0.33 0.00 0.00 0.00 0.00 -0.71 4 SGU Frequencies -- 2436.3733 Red. masses -- 12.8774 Frc consts -- 45.0365 IR Inten -- 545.8344 Atom AN X Y Z 1 8 0.00 0.00 -0.33 2 6 0.00 0.00 0.88 3 8 0.00 0.00 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 8 and mass 15.99491 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 8 and mass 15.99491 Molecular mass: 43.98983 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 156.15233 156.15233 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.55468 Rotational constant (GHZ): 11.557568 Zero-point vibrational energy 30435.6 (Joules/Mol) 7.27428 (Kcal/Mol) Vibrational temperatures: 920.80 920.80 1974.11 3505.39 (Kelvin) Zero-point correction= 0.011592 (Hartree/Particle) Thermal correction to Energy= 0.014240 Thermal correction to Enthalpy= 0.015184 Thermal correction to Gibbs Free Energy= -0.009126 Sum of electronic and zero-point Energies= -188.569347 Sum of electronic and thermal Energies= -188.566700 Sum of electronic and thermal Enthalpies= -188.565756 Sum of electronic and thermal Free Energies= -188.590066 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.936 6.983 51.165 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.270 Rotational 0.592 1.987 13.103 Vibrational 7.454 2.015 0.792 Q Log10(Q) Ln(Q) Total Bot 0.157715D+05 4.197872 9.665958 Total V=0 0.338804D+10 9.529949 21.943518 Vib (Bot) 0.511708D-05 -5.290978 -12.182926 Vib (V=0) 0.109926D+01 0.041099 0.094634 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114679D+08 7.059484 16.255062 Rotational 0.268761D+03 2.429366 5.593822 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 8 0.000024482 0.000000000 0.000000000 2 6 0.000000000 0.000000000 0.000000000 3 8 -0.000024482 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024482 RMS 0.000011541 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000024482 RMS 0.000017311 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 A1 A2 R1 1.05984 R2 0.07970 1.05984 A1 0.00000 0.00000 0.16509 A2 0.00000 0.00000 0.00000 0.16509 ITU= 0 Eigenvalues --- 0.16509 0.16509 0.98014 1.13954 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00001519 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.98D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20937 0.00002 0.00000 0.00002 0.00002 2.20939 R2 2.20937 0.00002 0.00000 0.00002 0.00002 2.20939 A1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 A2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-5.259645D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1691 -DE/DX = 0.0 ! ! R2 R(2,3) 1.1691 -DE/DX = 0.0 ! ! A1 L(1,2,3,-2,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(1,2,3,-3,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-025|Freq|RB3LYP|6-31G(d,p)|C1O2|FV3918| 07-Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ 6-31G(d,p) Freq||Title Card Required||0,1|O,1.64449388,-0.69659442,0.| C,0.47534612,-0.69659442,0.|O,-0.69380164,-0.69659442,0.||Version=EM64 W-G09RevD.01|State=1-SGG|HF=-188.5809395|RMSD=1.364e-009|RMSF=1.154e-0 05|ZeroPoint=0.0115923|Thermal=0.0142397|Dipole=0.,0.,0.|DipoleDeriv=- 1.1052111,0.,0.,0.,-0.2621898,0.,0.,0.,-0.2621898,2.2104223,0.,0.,0.,0 .5243797,0.,0.,0.,0.5243797,-1.1052111,0.,0.,0.,-0.2621898,0.,0.,0.,-0 .2621898|Polar=22.0748881,0.,7.6884663,0.,0.,7.6884663|PG=D*H [O(C1),C *(O1.O1)]|NImag=0||1.05984272,0.,0.03380981,0.,0.,0.03380981,-0.980144 28,0.,0.,1.96028857,0.,-0.06763164,0.,0.,0.13526327,0.,0.,-0.06763164, 0.,0.,0.13526327,-0.07969844,0.,0.,-0.98014428,0.,0.,1.05984272,0.,0.0 3382183,0.,0.,-0.06763164,0.,0.,0.03380981,0.,0.,0.03382183,0.,0.,-0.0 6763164,0.,0.,0.03380981||-0.00002448,0.,0.,0.,0.,0.,0.00002448,0.,0.| ||@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 07 11:06:25 2019.