Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/254439/Gau-21695.inp" -scrdir="/scratch/webmo-13362/254439/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 21696. 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 14-Apr-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------ CO carbon monoxide ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 Variables: B1 1.17 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.17 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 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.170000 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.668571 2 8 0 0.000000 0.000000 0.501429 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 53.8469920 53.8469920 Standard basis: 6-31G(d) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 21.7098341986 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 30 RedAO= T EigKep= 1.72D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state of the initial guess is 1-SG. Keep R1 ints in memory in symmetry-blocked form, NReq=992031. 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) = -113.307297540 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.25874 -10.31430 -1.13998 -0.57009 -0.45688 Alpha occ. eigenvalues -- -0.45688 -0.37444 Alpha virt. eigenvalues -- -0.03413 -0.03413 0.25807 0.51256 0.51256 Alpha virt. eigenvalues -- 0.57322 0.70169 0.79947 0.91544 0.91544 Alpha virt. eigenvalues -- 1.35832 1.48994 1.48994 1.51760 1.51760 Alpha virt. eigenvalues -- 1.92560 1.92561 2.33247 2.56457 2.56457 Alpha virt. eigenvalues -- 2.90295 3.64296 3.89183 Condensed to atoms (all electrons): 1 2 1 C 5.253737 0.548047 2 O 0.548047 7.650168 Mulliken charges: 1 1 C 0.198215 2 O -0.198215 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.198215 2 O -0.198215 Electronic spatial extent (au): = 40.4211 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0466 Tot= 0.0466 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.9376 YY= -9.9376 ZZ= -11.9494 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6706 YY= 0.6706 ZZ= -1.3412 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7726 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0651 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0651 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.9342 YYYY= -7.9342 ZZZZ= -35.6863 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6447 XXZZ= -6.7173 YYZZ= -6.7173 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.170983419856D+01 E-N=-3.090243058179D+02 KE= 1.121876708058D+02 Symmetry A1 KE= 1.041100706132D+02 Symmetry A2 KE=-5.331513724172D-51 Symmetry B1 KE= 4.038800096283D+00 Symmetry B2 KE= 4.038800096283D+00 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 6 0.000000000 0.000000000 0.068600522 2 8 0.000000000 0.000000000 -0.068600522 ------------------------------------------------------------------- Cartesian Forces: Max 0.068600522 RMS 0.039606530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.068600522 RMS 0.068600522 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 R1 1.21467 ITU= 0 Eigenvalues --- 1.21467 RFO step: Lambda=-3.86205653D-03 EMin= 1.21466790D+00 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03980854 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.21098 -0.06860 0.00000 -0.05630 -0.05630 2.15468 Item Value Threshold Converged? Maximum Force 0.068601 0.000450 NO RMS Force 0.068601 0.000300 NO Maximum Displacement 0.028149 0.001800 NO RMS Displacement 0.039809 0.001200 NO Predicted change in Energy=-1.937149D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.014896 2 8 0 0.000000 0.000000 1.155104 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.651548 2 8 0 0.000000 0.000000 0.488661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.6975928 56.6975928 Standard basis: 6-31G(d) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.2770712235 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 30 RedAO= T EigKep= 1.60D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/254439/Gau-21696.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) ExpMin= 1.69D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=992031. 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) = -113.309442802 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0088 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 6 0.000000000 0.000000000 0.005375105 2 8 0.000000000 0.000000000 -0.005375105 ------------------------------------------------------------------- Cartesian Forces: Max 0.005375105 RMS 0.003103318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005375105 RMS 0.005375105 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= -2.15D-03 DEPred=-1.94D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.63D-02 DXNew= 5.0454D-01 1.6889D-01 Trust test= 1.11D+00 RLast= 5.63D-02 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.12305 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 1.12305 RFO step: Lambda= 0.00000000D+00 EMin= 1.12305362D+00 Quartic linear search produced a step of 0.07615. Iteration 1 RMS(Cart)= 0.00303123 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15468 -0.00538 -0.00429 0.00000 -0.00429 2.15039 Item Value Threshold Converged? Maximum Force 0.005375 0.000450 NO RMS Force 0.005375 0.000300 NO Maximum Displacement 0.002143 0.001800 NO RMS Displacement 0.003031 0.001200 NO Predicted change in Energy=-1.272302D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.016030 2 8 0 0.000000 0.000000 1.153970 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.650251 2 8 0 0.000000 0.000000 0.487689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9238712 56.9238712 Standard basis: 6-31G(d) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.3214805156 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/254439/Gau-21696.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (SG) (SG) (SG) (SG) (SG) (SG) (SG) (DLTA) (DLTA) (SG) (SG) (DLTA) (DLTA) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) (PI) Keep R1 ints in memory in symmetry-blocked form, NReq=992031. 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) = -113.309454336 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 2.0087 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. 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 6 0.000000000 0.000000000 -0.000007866 2 8 0.000000000 0.000000000 0.000007866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007866 RMS 0.000004542 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000007866 RMS 0.000007866 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 2 3 DE= -1.15D-05 DEPred=-1.27D-05 R= 9.07D-01 TightC=F SS= 1.41D+00 RLast= 4.29D-03 DXNew= 5.0454D-01 1.2860D-02 Trust test= 9.07D-01 RLast= 4.29D-03 DXMaxT set to 3.00D-01 The second derivative matrix: R1 R1 1.25571 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 1.25571 RFO step: Lambda= 0.00000000D+00 EMin= 1.25570629D+00 Quartic linear search produced a step of -0.00145. Iteration 1 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15039 0.00001 0.00001 0.00000 0.00001 2.15040 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.463741D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 -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 0.016030 2 8 0 0.000000 0.000000 1.153970 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.650251 2 8 0 0.000000 0.000000 0.487689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9238712 56.9238712 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.25805 -10.30433 -1.15790 -0.57004 -0.46742 Alpha occ. eigenvalues -- -0.46742 -0.37145 Alpha virt. eigenvalues -- -0.02178 -0.02178 0.26241 0.51174 0.51174 Alpha virt. eigenvalues -- 0.57522 0.74922 0.79954 0.91633 0.91633 Alpha virt. eigenvalues -- 1.37166 1.47906 1.47907 1.54042 1.54042 Alpha virt. eigenvalues -- 1.94253 1.94253 2.39578 2.59905 2.59905 Alpha virt. eigenvalues -- 2.94964 3.67315 3.90055 Condensed to atoms (all electrons): 1 2 1 C 5.251701 0.573916 2 O 0.573916 7.600468 Mulliken charges: 1 1 C 0.174383 2 O -0.174383 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174383 2 O -0.174383 Electronic spatial extent (au): = 39.4004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0599 Tot= 0.0599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8673 YY= -9.8673 ZZ= -11.9357 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6895 YY= 0.6895 ZZ= -1.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7299 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0709 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0709 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8298 YYYY= -7.8298 ZZZZ= -34.3624 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6099 XXZZ= -6.4991 YYZZ= -6.4991 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232148051558D+01 E-N=-3.103254876315D+02 KE= 1.123290218663D+02 Symmetry A1 KE= 1.042143676636D+02 Symmetry A2 KE=-8.919967274625D-52 Symmetry B1 KE= 4.057327101348D+00 Symmetry B2 KE= 4.057327101348D+00 B after Tr= 0.000000 0.000000 0.004327 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 Variables: B1=1.13794002 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-31G(d)\C1O1\BESSELMAN\14-Apr-2018\0 \\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\CO carbon monoxide\\0, 1\C,0.,0.,0.0160299894\O,0.,0.,1.1539700106\\Version=EM64L-G09RevD.01\ State=1-SG\HF=-113.3094543\RMSD=2.270e-09\RMSF=4.542e-06\Dipole=0.,0., 0.0235579\Quadrupole=0.5126015,0.5126015,-1.0252029,0.,0.,0.\PG=C*V [C *(C1O1)]\\@ IN THE WOODS WE RETURN TO REASON AND FAITH. -- EMERSON Job cpu time: 0 days 0 hours 0 minutes 38.5 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 14 15:54:06 2018. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/254439/Gau-21696.chk" ------------------ CO carbon monoxide ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,0.,0.,0.0160299894 O,0,0.,0.,1.1539700106 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 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 0.016030 2 8 0 0.000000 0.000000 1.153970 --------------------------------------------------------------------- Stoichiometry CO Framework group C*V[C*(CO)] Deg. of freedom 1 Full point group C*V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 -0.650251 2 8 0 0.000000 0.000000 0.487689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 56.9238712 56.9238712 Standard basis: 6-31G(d) (6D, 7F) There are 16 symmetry adapted cartesian basis functions of A1 symmetry. There are 2 symmetry adapted cartesian basis functions of A2 symmetry. There are 6 symmetry adapted cartesian basis functions of B1 symmetry. There are 6 symmetry adapted cartesian basis functions of B2 symmetry. There are 16 symmetry adapted basis functions of A1 symmetry. There are 2 symmetry adapted basis functions of A2 symmetry. There are 6 symmetry adapted basis functions of B1 symmetry. There are 6 symmetry adapted basis functions of B2 symmetry. 30 basis functions, 56 primitive gaussians, 30 cartesian basis functions 7 alpha electrons 7 beta electrons nuclear repulsion energy 22.3214805156 Hartrees. NAtoms= 2 NActive= 2 NUniq= 2 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. NBasis= 30 RedAO= T EigKep= 1.59D-02 NBF= 16 2 6 6 NBsUse= 30 1.00D-06 EigRej= -1.00D+00 NBFU= 16 2 6 6 Initial guess from the checkpoint file: "/scratch/webmo-13362/254439/Gau-21696.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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) Keep R1 ints in memory in symmetry-blocked form, NReq=992031. 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) = -113.309454336 A.U. after 1 cycles NFock= 1 Conv=0.15D-09 -V/T= 2.0087 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 30 NBasis= 30 NAE= 7 NBE= 7 NFC= 0 NFV= 0 NROrb= 30 NOA= 7 NOB= 7 NVA= 23 NVB= 23 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 3 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=11 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=969435. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 6 vectors produced by pass 0 Test12= 1.79D-15 1.11D-08 XBig12= 1.13D+01 2.15D+00. AX will form 6 AO Fock derivatives at one time. 6 vectors produced by pass 1 Test12= 1.79D-15 1.11D-08 XBig12= 6.13D+00 1.24D+00. 6 vectors produced by pass 2 Test12= 1.79D-15 1.11D-08 XBig12= 3.73D-02 6.19D-02. 6 vectors produced by pass 3 Test12= 1.79D-15 1.11D-08 XBig12= 6.74D-04 1.71D-02. 6 vectors produced by pass 4 Test12= 1.79D-15 1.11D-08 XBig12= 1.16D-06 4.82D-04. 6 vectors produced by pass 5 Test12= 1.79D-15 1.11D-08 XBig12= 1.69D-09 1.34D-05. 1 vectors produced by pass 6 Test12= 1.79D-15 1.11D-08 XBig12= 2.50D-12 8.14D-07. 1 vectors produced by pass 7 Test12= 1.79D-15 1.11D-08 XBig12= 1.45D-15 1.49D-08. InvSVY: IOpt=1 It= 1 EMax= 1.11D-16 Solved reduced A of dimension 38 with 6 vectors. Isotropic polarizability for W= 0.000000 9.52 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 (SG) (SG) (SG) (SG) (PI) (PI) (SG) Virtual (PI) (PI) (SG) (PI) (PI) (SG) (SG) (SG) (PI) (PI) (SG) (DLTA) (DLTA) (PI) (PI) (DLTA) (DLTA) (SG) (PI) (PI) (SG) (SG) (SG) The electronic state is 1-SG. Alpha occ. eigenvalues -- -19.25805 -10.30433 -1.15790 -0.57004 -0.46742 Alpha occ. eigenvalues -- -0.46742 -0.37145 Alpha virt. eigenvalues -- -0.02178 -0.02178 0.26241 0.51174 0.51174 Alpha virt. eigenvalues -- 0.57522 0.74922 0.79954 0.91633 0.91633 Alpha virt. eigenvalues -- 1.37166 1.47906 1.47907 1.54042 1.54042 Alpha virt. eigenvalues -- 1.94253 1.94253 2.39578 2.59905 2.59905 Alpha virt. eigenvalues -- 2.94964 3.67315 3.90055 Condensed to atoms (all electrons): 1 2 1 C 5.251701 0.573916 2 O 0.573916 7.600468 Mulliken charges: 1 1 C 0.174383 2 O -0.174383 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.174383 2 O -0.174383 APT charges: 1 1 C 0.223135 2 O -0.223135 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.223135 2 O -0.223135 Electronic spatial extent (au): = 39.4004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0599 Tot= 0.0599 Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.8673 YY= -9.8673 ZZ= -11.9357 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6895 YY= 0.6895 ZZ= -1.3789 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 5.7299 XYY= 0.0000 XXY= 0.0000 XXZ= 1.0709 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0709 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -7.8298 YYYY= -7.8298 ZZZZ= -34.3624 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -2.6099 XXZZ= -6.4991 YYZZ= -6.4991 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.232148051558D+01 E-N=-3.103254875747D+02 KE= 1.123290218400D+02 Symmetry A1 KE= 1.042143676576D+02 Symmetry A2 KE=-1.579917043814D-51 Symmetry B1 KE= 4.057327091160D+00 Symmetry B2 KE= 4.057327091160D+00 Exact polarizability: 7.981 0.000 7.981 0.000 0.000 12.607 Approx polarizability: 11.027 0.000 11.027 0.000 0.000 23.210 PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 10 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 10 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -0.0012 0.0009 0.0009 18.4068 18.4068 2208.6571 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.3748019 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 SG Frequencies -- 2208.6571 Red. masses -- 13.4388 Frc consts -- 38.6248 IR Inten -- 67.9399 Atom AN X Y Z 1 6 0.00 0.00 0.80 2 8 0.00 0.00 -0.60 ------------------- - 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 Molecular mass: 27.99491 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.000000 31.704471 31.704471 X 0.000000 0.000000 1.000000 Y 0.000000 1.000000 0.000000 Z 1.000000 0.000000 0.000000 This molecule is a prolate symmetric top. Rotational symmetry number 1. Rotational temperature (Kelvin) 2.73191 Rotational constant (GHZ): 56.923871 Zero-point vibrational energy 13210.7 (Joules/Mol) 3.15743 (Kcal/Mol) Vibrational temperatures: 3177.76 (Kelvin) Zero-point correction= 0.005032 (Hartree/Particle) Thermal correction to Energy= 0.007392 Thermal correction to Enthalpy= 0.008337 Thermal correction to Gibbs Free Energy= -0.014107 Sum of electronic and zero-point Energies= -113.304423 Sum of electronic and thermal Energies= -113.302062 Sum of electronic and thermal Enthalpies= -113.301118 Sum of electronic and thermal Free Energies= -113.323561 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 4.639 4.973 47.236 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 35.923 Rotational 0.592 1.987 11.312 Vibrational 3.158 0.005 0.001 Q Log10(Q) Ln(Q) Total Bot 0.308063D+07 6.488640 14.940646 Total V=0 0.635407D+09 8.803052 20.269777 Vib (Bot) 0.484839D-02 -2.314402 -5.329108 Vib (V=0) 0.100002D+01 0.000010 0.000024 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.582202D+07 6.765074 15.577158 Rotational 0.109136D+03 2.037968 4.692595 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000000 0.000000000 -0.000007863 2 8 0.000000000 0.000000000 0.000007863 ------------------------------------------------------------------- Cartesian Forces: Max 0.000007863 RMS 0.000004540 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007863 RMS 0.000007863 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 R1 1.26570 ITU= 0 Eigenvalues --- 1.26570 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00000439 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 0.00D+00 for atom 0. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.15039 0.00001 0.00000 0.00001 0.00001 2.15040 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000003 0.001800 YES RMS Displacement 0.000004 0.001200 YES Predicted change in Energy=-2.442446D-11 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.1379 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-31G(d)\C1O1\BESSELMAN\14-Apr-2018\0 \\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq \\CO carbon monoxide\\0,1\C,0.,0.,0.0160299894\O,0.,0.,1.1539700106\\V ersion=EM64L-G09RevD.01\State=1-SG\HF=-113.3094543\RMSD=1.507e-10\RMSF =4.540e-06\ZeroPoint=0.0050317\Thermal=0.0073924\Dipole=0.,0.,0.023557 9\DipoleDeriv=-0.0109174,0.,0.,0.,-0.0109174,0.,0.,0.,0.6912402,0.0109 174,0.,0.,0.,0.0109174,0.,0.,0.,-0.6912402\Polar=7.980947,0.,7.980947, 0.,0.,12.6071695\PG=C*V [C*(C1O1)]\NImag=0\\0.00008791,0.,0.00008791,0 .,0.,1.26570371,-0.00008791,0.,0.,0.00008791,0.,-0.00008791,0.,0.,0.00 008791,0.,0.,-1.26570371,0.,0.,1.26570371\\0.,0.,0.00000786,0.,0.,-0.0 0000786\\\@ YE HAVE SOWN MUCH, AND BRING IN LITTLE. YE EAT, BUT YE HAVE NOT ENOUGH. YE DRINK, BUT YE ARE NOT FILLED WITH DRINK. YE CLOTHE YOU, BUT THERE IS NONE WARM. AND HE THAT EARNETH WAGES EARNETH WAGES TO PUT IT INTO A BAG WITH HOLES. HAGGAI I,6 Job cpu time: 0 days 0 hours 0 minutes 23.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Sat Apr 14 15:54:09 2018.