Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/377250/Gau-6412.inp" -scrdir="/scratch/webmo-13362/377250/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 6413. 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 24-Apr-2019 ****************************************** ------------------------------------------ #N MP2/6-31G(d) OPT FREQ Geom=Connectivity ------------------------------------------ 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 6/7=2,8=2,9=2,10=2/1; 7/12=2/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 8/6=4,10=2/1; 9/15=2,16=-3/6; 10/5=1/2; 7/12=2/1,2,3,16; 1/18=20,19=15/3(-8); 2/9=110/2; 6/7=2,8=2,9=2,10=2/1; 99//99; --- CO2 --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 O 1 B2 2 A1 Variables: B1 1.16917 B2 1.16917 A1 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1692 estimate D2E/DX2 ! ! R2 R(1,3) 1.1692 estimate D2E/DX2 ! ! A1 L(2,1,3,-1,-1) 180.0 estimate D2E/DX2 ! ! A2 L(2,1,3,-2,-2) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 20 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.169168 3 8 0 0.000000 0.000000 -1.169168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.169168 0.000000 3 O 1.169168 2.338336 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 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.169168 3 8 0 0.000000 0.000000 -1.169168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.5571682 11.5571682 Standard basis: 6-31G(d) (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 57.9340887704 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 1 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 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (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=1398020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -187.631021763 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0042 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 45 NBasis= 45 NAE= 11 NBE= 11 NFC= 3 NFV= 0 NROrb= 42 NOA= 8 NOB= 8 NVA= 34 NVB= 34 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 11 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2084847863D-01 E2= -0.6720280947D-01 alpha-beta T2 = 0.1035381969D+00 E2= -0.3418823293D+00 beta-beta T2 = 0.2084847863D-01 E2= -0.6720280947D-01 ANorm= 0.1070156603D+01 E2 = -0.4762879482D+00 EUMP2 = -0.18810730971128D+03 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=1379058. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.37D-02 Max=1.67D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=3.88D-03 Max=2.96D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.12D-03 Max=8.62D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.21D-04 Max=2.74D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.08D-05 Max=4.70D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=5.91D-06 Max=3.53D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.10D-07 Max=3.17D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=2.86D-08 Max=2.87D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.11D-09 Max=1.24D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.11D-10 Max=7.76D-10 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=9.07D-12 Max=5.84D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGU) (SGG) (SGG) (SGG) (SGU) (SGG) (SGU) (PIU) (PIU) (PIG) (PIG) Virtual (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (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 -- -20.66407 -20.66405 -11.47516 -1.52725 -1.47245 Alpha occ. eigenvalues -- -0.79576 -0.73486 -0.70783 -0.70783 -0.53841 Alpha occ. eigenvalues -- -0.53841 Alpha virt. eigenvalues -- 0.20948 0.20948 0.25691 0.51158 0.66697 Alpha virt. eigenvalues -- 0.66697 0.81374 0.96995 0.99400 1.14889 Alpha virt. eigenvalues -- 1.14889 1.32325 1.32325 1.39104 1.60141 Alpha virt. eigenvalues -- 1.64361 1.64361 1.67780 1.67780 2.01492 Alpha virt. eigenvalues -- 2.01492 2.08481 2.33177 2.33177 2.44689 Alpha virt. eigenvalues -- 2.44689 3.06138 3.29328 3.30343 3.30343 Alpha virt. eigenvalues -- 3.42932 4.14248 4.83154 4.87025 Condensed to atoms (all electrons): 1 2 3 1 C 3.871257 0.608759 0.608759 2 O 0.608759 7.873912 -0.027060 3 O 0.608759 -0.027060 7.873912 Mulliken charges: 1 1 C 0.911224 2 O -0.455612 3 O -0.455612 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.911224 2 O -0.455612 3 O -0.455612 Electronic spatial extent (au): = 114.7529 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= -14.5906 YY= -14.5906 ZZ= -20.1133 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8409 YY= 1.8409 ZZ= -3.6818 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= -10.4546 YYYY= -10.4546 ZZZZ= -103.6285 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.4849 XXZZ= -18.7266 YYZZ= -18.7266 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.793408877041D+01 E-N=-5.583227877211D+02 KE= 1.868447072229D+02 Symmetry AG KE= 1.011341941229D+02 Symmetry B1G KE= 1.214235932778D-33 Symmetry B2G KE= 4.681296153104D+00 Symmetry B3G KE= 4.681296153104D+00 Symmetry AU KE= 1.866929993505D-34 Symmetry B1U KE= 6.903704602806D+01 Symmetry B2U KE= 3.655437382845D+00 Symmetry B3U KE= 3.655437382845D+00 Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 0.022232587 3 8 0.000000000 0.000000000 -0.022232587 ------------------------------------------------------------------- Cartesian Forces: Max 0.022232587 RMS 0.010480542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022232587 RMS 0.015720813 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 1.21977 R2 0.00000 1.21977 A1 0.00000 0.00000 0.04745 A2 0.00000 0.00000 0.00000 0.04745 ITU= 0 Eigenvalues --- 0.04745 0.04745 1.21977 1.21977 RFO step: Lambda=-8.09922456D-04 EMin= 4.74524514D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01287979 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.93D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.20941 0.02223 0.00000 0.01821 0.01821 2.22762 R2 2.20941 0.02223 0.00000 0.01821 0.01821 2.22762 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 0.022233 0.000450 NO RMS Force 0.015721 0.000300 NO Maximum Displacement 0.018215 0.001800 NO RMS Displacement 0.012880 0.001200 NO Predicted change in Energy=-4.052301D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.178807 3 8 0 0.000000 0.000000 -1.178807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.178807 0.000000 3 O 1.178807 2.357614 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 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.178807 3 8 0 0.000000 0.000000 -1.178807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.3689401 11.3689401 Standard basis: 6-31G(d) (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 57.4603746859 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 4.51D-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: "/scratch/webmo-13362/377250/Gau-6413.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) (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=1398020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -187.628366569 A.U. after 9 cycles NFock= 9 Conv=0.73D-09 -V/T= 2.0047 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 45 NBasis= 45 NAE= 11 NBE= 11 NFC= 3 NFV= 0 NROrb= 42 NOA= 8 NOB= 8 NVA= 34 NVB= 34 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 11 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2120870892D-01 E2= -0.6767075513D-01 alpha-beta T2 = 0.1052029815D+00 E2= -0.3440361814D+00 beta-beta T2 = 0.2120870892D-01 E2= -0.6767075513D-01 ANorm= 0.1071270460D+01 E2 = -0.4793776917D+00 EUMP2 = -0.18810774426081D+03 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=1379058. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.41D-02 Max=1.72D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.06D-03 Max=3.08D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.20D-03 Max=9.33D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.45D-04 Max=3.05D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.46D-05 Max=4.99D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.33D-06 Max=3.76D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.36D-07 Max=3.38D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.03D-08 Max=2.97D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.23D-09 Max=1.29D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.15D-10 Max=7.83D-10 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=9.43D-12 Max=6.15D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 0.001849129 3 8 0.000000000 0.000000000 -0.001849129 ------------------------------------------------------------------- Cartesian Forces: Max 0.001849129 RMS 0.000871688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001849129 RMS 0.001307531 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= -4.35D-04 DEPred=-4.05D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 5.0454D-01 7.7279D-02 Trust test= 1.07D+00 RLast= 2.58D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.16942 R2 -0.05035 1.16942 A1 0.00000 0.00000 0.04745 A2 0.00000 0.00000 0.00000 0.04745 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04745 0.04745 1.11906 1.21977 RFO step: Lambda= 0.00000000D+00 EMin= 4.74524514D-02 Quartic linear search produced a step of 0.09410. Iteration 1 RMS(Cart)= 0.00121199 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.94D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22762 0.00185 0.00171 0.00000 0.00171 2.22934 R2 2.22762 0.00185 0.00171 0.00000 0.00171 2.22934 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 0.001849 0.000450 NO RMS Force 0.001308 0.000300 NO Maximum Displacement 0.001714 0.001800 YES RMS Displacement 0.001212 0.001200 NO Predicted change in Energy=-3.051235D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.179714 3 8 0 0.000000 0.000000 -1.179714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.179714 0.000000 3 O 1.179714 2.359428 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 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.179714 3 8 0 0.000000 0.000000 -1.179714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.3514650 11.3514650 Standard basis: 6-31G(d) (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 57.4161966667 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 4.51D-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: "/scratch/webmo-13362/377250/Gau-6413.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) (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=1398020. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -187.628078845 A.U. after 8 cycles NFock= 8 Conv=0.11D-08 -V/T= 2.0047 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 45 NBasis= 45 NAE= 11 NBE= 11 NFC= 3 NFV= 0 NROrb= 42 NOA= 8 NOB= 8 NVA= 34 NVB= 34 Fully direct method using O(ONN) memory. JobTyp=1 Pass 1: I= 4 to 11 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2124292609D-01 E2= -0.6771486434D-01 alpha-beta T2 = 0.1053608151D+00 E2= -0.3442388525D+00 beta-beta T2 = 0.2124292609D-01 E2= -0.6771486434D-01 ANorm= 0.1071376063D+01 E2 = -0.4796685812D+00 EUMP2 = -0.18810774742623D+03 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=1379058. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.42D-02 Max=1.72D-01 NDo= 1 AX will form 1 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 1 RMS=4.08D-03 Max=3.09D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.21D-03 Max=9.40D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.48D-04 Max=3.08D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.50D-05 Max=5.02D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.37D-06 Max=3.78D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.38D-07 Max=3.40D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.05D-08 Max=2.98D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.24D-09 Max=1.30D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-10 Max=7.83D-10 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-12 Max=6.18D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Calling FoFJK, ICntrl= 10002127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.000000360 3 8 0.000000000 0.000000000 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000360 RMS 0.000000170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000000360 RMS 0.000000255 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= -3.17D-06 DEPred=-3.05D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.42D-03 DXNew= 5.0454D-01 7.2719D-03 Trust test= 1.04D+00 RLast= 2.42D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R2 A1 A2 R1 1.14941 R2 -0.07036 1.14941 A1 0.00000 0.00000 0.04745 A2 0.00000 0.00000 0.00000 0.04745 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04745 0.04745 1.07904 1.21977 RFO step: Lambda= 0.00000000D+00 EMin= 4.74524514D-02 Quartic linear search produced a step of -0.00020. Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.46D-13 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22934 0.00000 0.00000 0.00000 0.00000 2.22934 R2 2.22934 0.00000 0.00000 0.00000 0.00000 2.22934 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 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.203886D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1797 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1797 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.179714 3 8 0 0.000000 0.000000 -1.179714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.179714 0.000000 3 O 1.179714 2.359428 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 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.179714 3 8 0 0.000000 0.000000 -1.179714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.3514650 11.3514650 ********************************************************************** 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) (PIU) (PIU) (SGU) (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 -- -20.66649 -20.66647 -11.48037 -1.52130 -1.46670 Alpha occ. eigenvalues -- -0.79697 -0.73293 -0.70340 -0.70340 -0.53780 Alpha occ. eigenvalues -- -0.53780 Alpha virt. eigenvalues -- 0.20115 0.20115 0.25266 0.51237 0.66835 Alpha virt. eigenvalues -- 0.66835 0.80266 0.96310 0.99537 1.14941 Alpha virt. eigenvalues -- 1.14941 1.32020 1.32020 1.36783 1.59580 Alpha virt. eigenvalues -- 1.64725 1.64725 1.66772 1.66772 2.01588 Alpha virt. eigenvalues -- 2.01588 2.08321 2.32179 2.32179 2.43009 Alpha virt. eigenvalues -- 2.43009 3.02654 3.27944 3.28359 3.28359 Alpha virt. eigenvalues -- 3.40891 4.12794 4.80452 4.85797 Condensed to atoms (all electrons): 1 2 3 1 C 3.882354 0.599512 0.599512 2 O 0.599512 7.887242 -0.027443 3 O 0.599512 -0.027443 7.887242 Mulliken charges: 1 1 C 0.918621 2 O -0.459311 3 O -0.459311 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.918621 2 O -0.459311 3 O -0.459311 Electronic spatial extent (au): = 116.3065 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= -14.6441 YY= -14.6441 ZZ= -20.1922 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8494 YY= 1.8494 ZZ= -3.6987 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= -10.5338 YYYY= -10.5338 ZZZZ= -105.3385 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.5113 XXZZ= -19.0444 YYZZ= -19.0444 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.741619666666D+01 E-N=-5.572065954136D+02 KE= 1.867452784989D+02 Symmetry AG KE= 1.010906275861D+02 Symmetry B1G KE= 1.161946874320D-33 Symmetry B2G KE= 4.674240791515D+00 Symmetry B3G KE= 4.674240791515D+00 Symmetry AU KE= 1.804850977112D-34 Symmetry B1U KE= 6.900015908722D+01 Symmetry B2U KE= 3.653005121291D+00 Symmetry B3U KE= 3.653005121291D+00 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: C O,1,B1 O,1,B2,2,A1 Variables: B1=1.17971385 B2=1.17971385 A1=180. 1\1\GINC-COMPUTE-0-6\FOpt\RMP2-FC\6-31G(d)\C1O2\ZDANOVSKAIA\24-Apr-201 9\0\\#N MP2/6-31G(d) OPT FREQ Geom=Connectivity\\CO2\\0,1\C,0.,0.,0.\O ,0.,0.,1.1797138548\O,0.,0.,-1.1797138548\\Version=EM64L-G09RevD.01\St ate=1-SGG\HF=-187.6280788\MP2=-188.1077474\RMSD=1.148e-09\RMSF=1.699e- 07\Dipole=0.,0.,0.\PG=D*H [O(C1),C*(O1.O1)]\\@ A BIRD IN THE HAND IS SAFER THAN ONE OVERHEAD. -- NEWTON'S SEVENTH LAW Job cpu time: 0 days 0 hours 0 minutes 5.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 24 11:40:05 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=3,8=1,10=2,19=11,30=-1/1; 9/15=3,16=-3/6; 11/6=1,8=1,15=11,17=12,24=-1,27=1,28=-2,29=300,32=6,42=3/1,2,10; 10/6=2,21=1/2; 8/6=4,8=1,10=2,19=11,30=-1/11,4; 10/5=1,20=4/2; 11/12=2,14=11,16=1,17=2,28=-2,42=3/2,10,12; 6/7=2,8=2,9=2,10=2/1; 7/8=1,10=1,12=2,25=1,44=2/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/377250/Gau-6413.chk" --- CO2 --- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0. O,0,0.,0.,1.1797138548 O,0,0.,0.,-1.1797138548 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1797 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.1797 calculate D2E/DX2 analytically ! ! A1 L(2,1,3,-1,-1) 180.0 calculate D2E/DX2 analytically ! ! A2 L(2,1,3,-2,-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 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.179714 3 8 0 0.000000 0.000000 -1.179714 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 C 0.000000 2 O 1.179714 0.000000 3 O 1.179714 2.359428 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 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.179714 3 8 0 0.000000 0.000000 -1.179714 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 11.3514650 11.3514650 Standard basis: 6-31G(d) (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 57.4161966667 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 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 45 RedAO= T EigKep= 4.51D-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: "/scratch/webmo-13362/377250/Gau-6413.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 (PIU) (PIU) (SGG) (SGU) (PIU) (PIU) (SGG) (SGU) (SGG) (PIG) (PIG) (PIU) (PIU) (SGU) (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=1398020. 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. Skip diagonalization as Alpha Fock matrix is already diagonal. SCF Done: E(RHF) = -187.628078845 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0047 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV=-2 UseB2=F ITyADJ=14 ICtDFT= 12500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 Range of M.O.s used for correlation: 4 45 NBasis= 45 NAE= 11 NBE= 11 NFC= 3 NFV= 0 NROrb= 42 NOA= 8 NOB= 8 NVA= 34 NVB= 34 Disk-based method using ON**2 memory for 8 occupieds at a time. Permanent disk used for amplitudes= 170731 words. Estimated scratch disk usage= 1234795 words. Actual scratch disk usage= 1234795 words. JobTyp=1 Pass 1: I= 4 to 11 NPSUse= 1 ParTrn=F ParDer=F DoDerP=T. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2124292608D-01 E2= -0.6771486434D-01 alpha-beta T2 = 0.1053608151D+00 E2= -0.3442388525D+00 beta-beta T2 = 0.2124292608D-01 E2= -0.6771486434D-01 ANorm= 0.1071376062D+01 E2 = -0.4796685812D+00 EUMP2 = -0.18810774742620D+03 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=1378953. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 12. 9 vectors produced by pass 0 Test12= 3.12D-15 8.33D-09 XBig12= 7.00D+00 1.72D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.12D-15 8.33D-09 XBig12= 6.61D-01 3.03D-01. 9 vectors produced by pass 2 Test12= 3.12D-15 8.33D-09 XBig12= 1.05D-02 4.52D-02. 9 vectors produced by pass 3 Test12= 3.12D-15 8.33D-09 XBig12= 5.47D-05 3.80D-03. 9 vectors produced by pass 4 Test12= 3.12D-15 8.33D-09 XBig12= 5.40D-07 3.81D-04. 9 vectors produced by pass 5 Test12= 3.12D-15 8.33D-09 XBig12= 5.13D-09 2.48D-05. 7 vectors produced by pass 6 Test12= 3.12D-15 8.33D-09 XBig12= 2.16D-11 1.53D-06. 4 vectors produced by pass 7 Test12= 3.12D-15 8.33D-09 XBig12= 1.16D-13 1.20D-07. 1 vectors produced by pass 8 Test12= 3.12D-15 8.33D-09 XBig12= 8.46D-16 1.19D-08. InvSVY: IOpt=1 It= 1 EMax= 2.22D-16 Solved reduced A of dimension 66 with 9 vectors. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. MDV= 33554432. Form MO integral derivatives with frozen-active canonical formalism. Discarding MO integrals. Reordered first order wavefunction length = 279752 In DefCFB: NBatch= 1 ICI= 11 ICA= 34 LFMax= 17 Large arrays: LIAPS= 3029400 LIARS= 1767150 words. Semi-Direct transformation. ModeAB= 4 MOrb= 11 LenV= 33364248 LASXX= 402655 LTotXX= 402655 LenRXX= 833371 LTotAB= 430716 MaxLAS= 329175 LenRXY= 0 NonZer= 1236026 LenScr= 2471936 LnRSAI= 329175 LnScr1= 987136 LExtra= 0 Total= 4621618 MaxDsk= -1 SrtSym= T ITran= 4 JobTyp=0 Pass 1: I= 1 to 11. (rs|ai) integrals will be sorted in core. Spin components of T(2) and E(2): alpha-alpha T2 = 0.2124292608D-01 E2= -0.6771486434D-01 alpha-beta T2 = 0.1053608151D+00 E2= -0.3442388525D+00 beta-beta T2 = 0.2124292608D-01 E2= -0.6771486434D-01 ANorm= 0.1515154558D+01 E2 = -0.4796685812D+00 EUMP2 = -0.18810774742620D+03 IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 1 degrees of freedom in the 1st order CPHF. IDoFFX=0 NUNeed= 1. LinEq1: Iter= 0 NonCon= 1 RMS=1.42D-02 Max=1.72D-01 NDo= 1 LinEq1: Iter= 1 NonCon= 1 RMS=4.08D-03 Max=3.09D-02 NDo= 1 LinEq1: Iter= 2 NonCon= 1 RMS=1.21D-03 Max=9.40D-03 NDo= 1 LinEq1: Iter= 3 NonCon= 1 RMS=3.48D-04 Max=3.08D-03 NDo= 1 LinEq1: Iter= 4 NonCon= 1 RMS=5.50D-05 Max=5.02D-04 NDo= 1 LinEq1: Iter= 5 NonCon= 1 RMS=6.37D-06 Max=3.78D-05 NDo= 1 LinEq1: Iter= 6 NonCon= 1 RMS=4.38D-07 Max=3.40D-06 NDo= 1 LinEq1: Iter= 7 NonCon= 1 RMS=3.05D-08 Max=2.98D-07 NDo= 1 LinEq1: Iter= 8 NonCon= 1 RMS=2.24D-09 Max=1.30D-08 NDo= 1 LinEq1: Iter= 9 NonCon= 1 RMS=1.16D-10 Max=7.83D-10 NDo= 1 LinEq1: Iter= 10 NonCon= 0 RMS=9.47D-12 Max=6.18D-11 NDo= 1 Linear equations converged to 1.000D-10 1.000D-09 after 10 iterations. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 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. R2 and R3 integrals will be kept in memory, NReq= 1892260. DD1Dir will call FoFMem 1 times, MxPair= 132 NAB= 66 NAA= 0 NBB= 0. Discarding MO integrals. ********************************************************************** 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) (PIU) (PIU) (SGU) (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 -- -20.66649 -20.66647 -11.48037 -1.52130 -1.46670 Alpha occ. eigenvalues -- -0.79697 -0.73293 -0.70340 -0.70340 -0.53780 Alpha occ. eigenvalues -- -0.53780 Alpha virt. eigenvalues -- 0.20115 0.20115 0.25266 0.51237 0.66835 Alpha virt. eigenvalues -- 0.66835 0.80266 0.96310 0.99537 1.14941 Alpha virt. eigenvalues -- 1.14941 1.32020 1.32020 1.36783 1.59580 Alpha virt. eigenvalues -- 1.64725 1.64725 1.66772 1.66772 2.01588 Alpha virt. eigenvalues -- 2.01588 2.08321 2.32179 2.32179 2.43009 Alpha virt. eigenvalues -- 2.43009 3.02654 3.27944 3.28359 3.28359 Alpha virt. eigenvalues -- 3.40891 4.12794 4.80452 4.85797 Condensed to atoms (all electrons): 1 2 3 1 C 3.882354 0.599512 0.599512 2 O 0.599512 7.887242 -0.027443 3 O 0.599512 -0.027443 7.887242 Mulliken charges: 1 1 C 0.918621 2 O -0.459311 3 O -0.459311 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.918621 2 O -0.459311 3 O -0.459311 APT charges: 1 1 C 0.989839 2 O -0.494920 3 O -0.494920 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.989839 2 O -0.494920 3 O -0.494920 Electronic spatial extent (au): = 116.3065 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= -14.6441 YY= -14.6441 ZZ= -20.1922 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.8494 YY= 1.8494 ZZ= -3.6987 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= -10.5338 YYYY= -10.5338 ZZZZ= -105.3385 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -3.5113 XXZZ= -19.0444 YYZZ= -19.0444 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 5.741619666666D+01 E-N=-5.572065954136D+02 KE= 1.867452784989D+02 Symmetry AG KE= 1.010906275861D+02 Symmetry B1G KE= 1.161946874320D-33 Symmetry B2G KE= 4.674240791515D+00 Symmetry B3G KE= 4.674240791515D+00 Symmetry AU KE= 1.804850977112D-34 Symmetry B1U KE= 6.900015908722D+01 Symmetry B2U KE= 3.653005121291D+00 Symmetry B3U KE= 3.653005121291D+00 Exact polarizability: 7.734 0.000 7.734 0.000 0.000 24.322 Approx polarizability: 7.006 0.000 7.006 0.000 0.000 23.413 Calling FoFJK, ICntrl= 10100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0004 -0.0003 0.0013 0.5154 0.5154 636.1081 Low frequencies --- 636.1081 1333.0732 2447.5640 Diagonal vibrational polarizability: 1.6978630 1.6978630 2.0344886 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 -- 636.1081 636.1081 1333.0732 Red. masses -- 12.8774 12.8774 15.9949 Frc consts -- 3.0700 3.0700 16.7471 IR Inten -- 25.5289 25.5289 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.88 0.00 0.00 0.00 0.88 0.00 0.00 0.00 0.00 2 8 -0.33 0.00 0.00 0.00 -0.33 0.00 0.00 0.00 0.71 3 8 -0.33 0.00 0.00 0.00 -0.33 0.00 0.00 0.00 -0.71 4 SGU Frequencies -- 2447.5640 Red. masses -- 12.8774 Frc consts -- 45.4512 IR Inten -- 452.8874 Atom AN X Y Z 1 6 0.00 0.00 0.88 2 8 0.00 0.00 -0.33 3 8 0.00 0.00 -0.33 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 -- 0.000000 158.987515 158.987515 X 0.000000 1.000000 0.000000 Y 0.000000 0.000000 1.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 0.54478 Rotational constant (GHZ): 11.351465 Zero-point vibrational energy 30222.8 (Joules/Mol) 7.22342 (Kcal/Mol) Vibrational temperatures: 915.22 915.22 1917.99 3521.49 (Kelvin) Zero-point correction= 0.011511 (Hartree/Particle) Thermal correction to Energy= 0.014164 Thermal correction to Enthalpy= 0.015108 Thermal correction to Gibbs Free Energy= -0.009226 Sum of electronic and zero-point Energies= -188.096236 Sum of electronic and thermal Energies= -188.093584 Sum of electronic and thermal Enthalpies= -188.092639 Sum of electronic and thermal Free Energies= -188.116974 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 8.888 7.015 51.216 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.270 Rotational 0.592 1.987 13.139 Vibrational 7.407 2.047 0.807 Q Log10(Q) Ln(Q) Total Bot 0.175337D+05 4.243873 9.771879 Total V=0 0.345675D+10 9.538668 21.963594 Vib (Bot) 0.558739D-05 -5.252791 -12.094999 Vib (V=0) 0.110155D+01 0.042004 0.096717 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.114679D+08 7.059484 16.255062 Rotational 0.273641D+03 2.437181 5.611816 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 0.000000000 2 8 0.000000000 0.000000000 -0.000000360 3 8 0.000000000 0.000000000 0.000000360 ------------------------------------------------------------------- Cartesian Forces: Max 0.000000360 RMS 0.000000170 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000000360 RMS 0.000000255 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 1.03242 R2 0.04325 1.03242 A1 0.00000 0.00000 0.16603 A2 0.00000 0.00000 0.00000 0.16603 ITU= 0 Eigenvalues --- 0.16603 0.16603 0.98917 1.07568 Angle between quadratic step and forces= 90.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.57D-14 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.22934 0.00000 0.00000 0.00000 0.00000 2.22934 R2 2.22934 0.00000 0.00000 0.00000 0.00000 2.22934 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 0.000000 0.000450 YES RMS Force 0.000000 0.000300 YES Maximum Displacement 0.000000 0.001800 YES RMS Displacement 0.000000 0.001200 YES Predicted change in Energy=-1.206764D-13 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1797 -DE/DX = 0.0 ! ! R2 R(1,3) 1.1797 -DE/DX = 0.0 ! ! A1 L(2,1,3,-1,-1) 180.0 -DE/DX = 0.0 ! ! A2 L(2,1,3,-2,-2) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RMP2-FC\6-31G(d)\C1O2\ZDANOVSKAIA\24-Apr-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMP2(FC)/6-31G(d) Freq\\CO2\\0,1\C,0.,0.,0.\O,0.,0.,1.1797138548\O,0.,0.,-1.1797138548\ \Version=EM64L-G09RevD.01\State=1-SGG\HF=-187.6280788\MP2=-188.1077474 \RMSD=0.000e+00\RMSF=1.698e-07\ZeroPoint=0.0115112\Thermal=0.0141639\D ipole=0.,0.,0.\DipoleDeriv=0.4780359,0.,0.,0.,0.4780359,0.,0.,0.,2.013 4458,-0.2390179,0.,0.,0.,-0.2390179,0.,0.,0.,-1.0067229,-0.2390179,0., 0.,0.,-0.2390179,0.,0.,0.,-1.0067229\Polar=7.7341827,0.,7.7341827,0.,0 .,24.3217518\PG=D*H [O(C1),C*(O1.O1)]\NImag=0\\0.13362699,0.,0.1336269 9,0.,0.,1.97833783,-0.06681350,0.,0.,0.03340683,0.,-0.06681350,0.,0.,0 .03340683,0.,0.,-0.98916892,0.,0.,1.03242229,-0.06681350,0.,0.,0.03340 667,0.,0.,0.03340683,0.,-0.06681350,0.,0.,0.03340667,0.,0.,0.03340683, 0.,0.,-0.98916892,0.,0.,-0.04325337,0.,0.,1.03242229\\0.,0.,0.,0.,0.,0 .00000036,0.,0.,-0.00000036\\\@ THIS CURIOUS WORLD WHICH WE INHABIT IS MORE WONDERFUL THAN IT IS CONVENIENT; MORE BEAUTIFUL THAN IT IS USEFUL; IT IS MORE TO BE ADMIRED THAN IT IS TO BE USED. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 7.1 seconds. File lengths (MBytes): RWF= 48 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Apr 24 11:40:12 2019.