Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12492. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 18-Mar-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\fzm18\1styearlab\fzm18_H2_optf.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=calcfc freq=noraman b3lyp/6-31g(d,p) geom=connectivity integral= grid=ultrafine ---------------------------------------------------------------------- 1/10=4,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=2,74=-5,75=-5,140=1/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/10=4,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=101,11=2,16=1,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- fzm18_N2_optf ------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 H -3.10203 0.30457 0. H -3.70203 0.30457 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.6 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- 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 1 0 -3.102030 0.304569 0.000000 2 1 0 -3.702030 0.304569 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] 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 1 0 0.000000 0.000000 0.300000 2 1 0 0.000000 0.000000 -0.300000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2785.8616682 2785.8616682 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.8819620143 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 10 RedAO= T EigKep= 5.64D-02 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state of the initial guess is 1-SGG. Keep R1 ints in memory in symmetry-blocked form, NReq=883589. 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) = -1.15928019702 A.U. after 6 cycles NFock= 6 Conv=0.33D-08 -V/T= 1.8944 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 10 NBasis= 10 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 10 NOA= 1 NOB= 1 NVA= 9 NVB= 9 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 nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=860931. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 3 vectors produced by pass 0 Test12= 1.50D-16 1.67D-08 XBig12= 3.39D-02 1.84D-01. AX will form 3 AO Fock derivatives at one time. 1 vectors produced by pass 1 Test12= 1.50D-16 1.67D-08 XBig12= 9.07D-06 3.00D-03. InvSVY: IOpt=1 It= 1 EMax= 1.73D-18 Solved reduced A of dimension 4 with 3 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.46409 Alpha virt. eigenvalues -- 0.14027 0.52464 1.17748 1.67786 1.67786 Alpha virt. eigenvalues -- 2.63604 2.77867 2.77867 5.27445 Condensed to atoms (all electrons): 1 2 1 H 0.563980 0.436020 2 H 0.436020 0.563980 Mulliken charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 APT charges: 1 1 H 0.000000 2 H 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 4.4603 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= -1.8361 YY= -1.8361 ZZ= -1.4626 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1245 YY= -0.1245 ZZ= 0.2490 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= -1.5853 YYYY= -1.5853 ZZZZ= -2.0999 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.5284 XXZZ= -0.6212 YYZZ= -0.6212 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.819620143167D-01 E-N=-4.005262233991D+00 KE= 1.296171456506D+00 Symmetry AG KE= 1.296171456506D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 3.589492718113D-34 Symmetry B3G KE= 3.589492718113D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.988739793012D-32 Symmetry B2U KE= 7.214940888098D-35 Symmetry B3U KE= 7.214940888098D-35 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 0.581 0.000 0.581 0.000 0.000 5.500 Calling FoFJK, ICntrl= 100147 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 1 0.168346675 0.000000000 0.000000000 2 1 -0.168346675 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.168346675 RMS 0.097194998 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.168346675 RMS 0.168346675 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 -- analytic derivatives used. The second derivative matrix: R1 R1 0.96000 ITU= 0 Eigenvalues --- 0.96000 RFO step: Lambda=-2.86653735D-02 EMin= 9.60004917D-01 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.12040321 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.21D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.13384 0.16835 0.00000 0.17028 0.17028 1.30411 Item Value Threshold Converged? Maximum Force 0.168347 0.000450 NO RMS Force 0.168347 0.000300 NO Maximum Displacement 0.085138 0.001800 NO RMS Displacement 0.120403 0.001200 NO Predicted change in Energy=-1.474825D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.056977 0.304569 0.000000 2 1 0 -3.747083 0.304569 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] 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 1 0 0.000000 0.000000 0.345053 2 1 0 0.000000 0.000000 -0.345053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 2105.8639810 2105.8639810 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7668055808 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 10 RedAO= T EigKep= 1.06D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\fzm18\1styearlab\fzm18_H2_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) Virtual (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=883589. 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) = -1.17642325676 A.U. after 6 cycles NFock= 6 Conv=0.80D-09 -V/T= 1.9854 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 1 0.045035022 0.000000000 0.000000000 2 1 -0.045035022 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.045035022 RMS 0.026000982 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.045035022 RMS 0.045035022 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= -1.71D-02 DEPred=-1.47D-02 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 1.70D-01 DXNew= 5.0454D-01 5.1083D-01 Trust test= 1.16D+00 RLast= 1.70D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.72419 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.72419 RFO step: Lambda= 0.00000000D+00 EMin= 7.24187558D-01 Quartic linear search produced a step of 0.63521. Iteration 1 RMS(Cart)= 0.07648161 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.31D-18 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.30411 0.04504 0.10816 0.00000 0.10816 1.41227 Item Value Threshold Converged? Maximum Force 0.045035 0.000450 NO RMS Force 0.045035 0.000300 NO Maximum Displacement 0.054081 0.001800 NO RMS Displacement 0.076482 0.001200 NO Predicted change in Energy=-6.349585D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.028359 0.304569 0.000000 2 1 0 -3.775702 0.304569 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] 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 1 0 0.000000 0.000000 0.373671 2 1 0 0.000000 0.000000 -0.373671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1795.6535794 1795.6535794 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7080784623 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 10 RedAO= T EigKep= 1.38D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\fzm18\1styearlab\fzm18_H2_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) Virtual (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) ExpMin= 1.61D-01 ExpMax= 1.87D+01 ExpMxC= 1.87D+01 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=883589. 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) = -1.17852544045 A.U. after 5 cycles NFock= 5 Conv=0.31D-09 -V/T= 2.0351 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 1 -0.003222078 0.000000000 0.000000000 2 1 0.003222078 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003222078 RMS 0.001860268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003222078 RMS 0.003222078 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -2.10D-03 DEPred=-6.35D-04 R= 3.31D+00 TightC=F SS= 1.41D+00 RLast= 1.08D-01 DXNew= 8.4853D-01 3.2448D-01 Trust test= 3.31D+00 RLast= 1.08D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.44616 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.44616 RFO step: Lambda= 0.00000000D+00 EMin= 4.46158508D-01 Quartic linear search produced a step of -0.07986. Iteration 1 RMS(Cart)= 0.00610800 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.64D-19 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.41227 -0.00322 -0.00864 0.00000 -0.00864 1.40363 Item Value Threshold Converged? Maximum Force 0.003222 0.000450 NO RMS Force 0.003222 0.000300 NO Maximum Displacement 0.004319 0.001800 NO RMS Displacement 0.006108 0.001200 NO Predicted change in Energy=-1.118723D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.030645 0.304569 0.000000 2 1 0 -3.773416 0.304569 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] 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 1 0 0.000000 0.000000 0.371386 2 1 0 0.000000 0.000000 -0.371386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1817.8226195 1817.8226195 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7124360029 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 10 RedAO= T EigKep= 1.37D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\fzm18\1styearlab\fzm18_H2_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) Virtual (SGG) (SGG) (PIG) (PIG) (SGU) (SGU) (SGU) (PIU) (PIU) Keep R1 ints in memory in symmetry-blocked form, NReq=883589. 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) = -1.17853935703 A.U. after 4 cycles NFock= 4 Conv=0.27D-10 -V/T= 2.0313 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 1 0.000015721 0.000000000 0.000000000 2 1 -0.000015721 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015721 RMS 0.000009077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015721 RMS 0.000015721 Search for a local minimum. Step number 4 out of a maximum of 20 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 DE= -1.39D-05 DEPred=-1.12D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 8.64D-03 DXNew= 8.4853D-01 2.5914D-02 Trust test= 1.24D+00 RLast= 8.64D-03 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R1 0.37483 ITU= 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.37483 RFO step: Lambda= 0.00000000D+00 EMin= 3.74831211D-01 Quartic linear search produced a step of -0.00479. Iteration 1 RMS(Cart)= 0.00002923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.27D-21 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40363 0.00002 0.00004 0.00000 0.00004 1.40368 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-3.296338D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -3.030645 0.304569 0.000000 2 1 0 -3.773416 0.304569 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] 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 1 0 0.000000 0.000000 0.371386 2 1 0 0.000000 0.000000 -0.371386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1817.8226195 1817.8226195 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.43158 Alpha virt. eigenvalues -- 0.10097 0.57700 1.03611 1.67471 1.67471 Alpha virt. eigenvalues -- 2.37892 2.61569 2.61569 4.15297 Condensed to atoms (all electrons): 1 2 1 H 0.589013 0.410987 2 H 0.410987 0.589013 Mulliken charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 5.1231 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= -2.0291 YY= -2.0291 ZZ= -1.5076 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1738 YY= -0.1738 ZZ= 0.3476 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= -1.8758 YYYY= -1.8758 ZZZZ= -2.7678 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6253 XXZZ= -0.7888 YYZZ= -0.7888 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.124360028516D-01 E-N=-3.645498834750D+00 KE= 1.142732785892D+00 Symmetry AG KE= 1.142732785892D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.251420622211D-34 Symmetry B3G KE= 2.251420622211D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 7.885101418035D-32 Symmetry B2U KE= 6.480324840351D-35 Symmetry B3U KE= 6.480324840351D-35 1|1| IMPERIAL COLLEGE-SKCH-232A-030|FOpt|RB3LYP|6-31G(d,p)|H2|FZM18|18 -Mar-2019|0||# opt=calcfc freq=noraman b3lyp/6-31g(d,p) geom=connectiv ity integral=grid=ultrafine||fzm18_N2_optf||0,1|H,-3.0306446648,0.3045 6852,0.|H,-3.7734162352,0.30456852,0.||Version=EM64W-G09RevD.01|State= 1-SGG|HF=-1.1785394|RMSD=2.737e-011|RMSF=9.077e-006|Dipole=0.,0.,0.|Qu adrupole=0.2584579,-0.1292289,-0.1292289,0.,0.,0.|PG=D*H [C*(H1.H1)]|| @ A MAN BEGINS CUTTING HIS WISDOM TEETH THE 1ST TIME HE BITES OFF MORE THAN HE CAN CHEW. Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 18 15:48:29 2019. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d,p) Freq ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=101,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,75=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\fzm18\1styearlab\fzm18_H2_optf.chk" ------------- fzm18_N2_optf ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. H,0,-3.0306446648,0.30456852,0. H,0,-3.7734162352,0.30456852,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7428 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 1 0 -3.030645 0.304569 0.000000 2 1 0 -3.773416 0.304569 0.000000 --------------------------------------------------------------------- Stoichiometry H2 Framework group D*H[C*(H.H)] 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 1 0 0.000000 0.000000 0.371386 2 1 0 0.000000 0.000000 -0.371386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0000000 1817.8226195 1817.8226195 Standard basis: 6-31G(d,p) (6D, 7F) There are 3 symmetry adapted cartesian basis functions of AG symmetry. There are 0 symmetry adapted cartesian basis functions of B1G symmetry. There are 1 symmetry adapted cartesian basis functions of B2G symmetry. There are 1 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 3 symmetry adapted cartesian basis functions of B1U symmetry. There are 1 symmetry adapted cartesian basis functions of B2U symmetry. There are 1 symmetry adapted cartesian basis functions of B3U symmetry. There are 3 symmetry adapted basis functions of AG symmetry. There are 0 symmetry adapted basis functions of B1G symmetry. There are 1 symmetry adapted basis functions of B2G symmetry. There are 1 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 3 symmetry adapted basis functions of B1U symmetry. There are 1 symmetry adapted basis functions of B2U symmetry. There are 1 symmetry adapted basis functions of B3U symmetry. 10 basis functions, 14 primitive gaussians, 10 cartesian basis functions 1 alpha electrons 1 beta electrons nuclear repulsion energy 0.7124360029 Hartrees. NAtoms= 2 NActive= 2 NUniq= 1 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 10 RedAO= T EigKep= 1.37D-01 NBF= 3 0 1 1 0 3 1 1 NBsUse= 10 1.00D-06 EigRej= -1.00D+00 NBFU= 3 0 1 1 0 3 1 1 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\fzm18\1styearlab\fzm18_H2_optf.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) Keep R1 ints in memory in symmetry-blocked form, NReq=883589. 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(RB3LYP) = -1.17853935703 A.U. after 1 cycles NFock= 1 Conv=0.00D+00 -V/T= 2.0313 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 10 NBasis= 10 NAE= 1 NBE= 1 NFC= 0 NFV= 0 NROrb= 10 NOA= 1 NOB= 1 NVA= 9 NVB= 9 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=860931. There are 6 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 6. 6 vectors produced by pass 0 Test12= 1.50D-16 1.67D-08 XBig12= 3.62D+00 1.90D+00. AX will form 6 AO Fock derivatives at one time. 2 vectors produced by pass 1 Test12= 1.50D-16 1.67D-08 XBig12= 4.65D-02 2.14D-01. 1 vectors produced by pass 2 Test12= 1.50D-16 1.67D-08 XBig12= 1.15D-06 1.07D-03. InvSVY: IOpt=1 It= 1 EMax= 2.24D-17 Solved reduced A of dimension 9 with 6 vectors. Isotropic polarizability for W= 0.000000 2.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (SGG) Virtual (SGU) (SGG) (SGU) (PIU) (PIU) (SGG) (PIG) (PIG) (SGU) The electronic state is 1-SGG. Alpha occ. eigenvalues -- -0.43158 Alpha virt. eigenvalues -- 0.10097 0.57700 1.03611 1.67471 1.67471 Alpha virt. eigenvalues -- 2.37892 2.61569 2.61569 4.15297 Condensed to atoms (all electrons): 1 2 1 H 0.589013 0.410987 2 H 0.410987 0.589013 Mulliken charges: 1 1 H 0.000000 2 H 0.000000 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 APT charges: 1 1 H 0.000000 2 H 0.000000 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 Electronic spatial extent (au): = 5.1231 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= -2.0291 YY= -2.0291 ZZ= -1.5076 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1738 YY= -0.1738 ZZ= 0.3476 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= -1.8758 YYYY= -1.8758 ZZZZ= -2.7678 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -0.6253 XXZZ= -0.7888 YYZZ= -0.7888 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.124360028516D-01 E-N=-3.645498834750D+00 KE= 1.142732785892D+00 Symmetry AG KE= 1.142732785892D+00 Symmetry B1G KE= 0.000000000000D+00 Symmetry B2G KE= 2.251420622211D-34 Symmetry B3G KE= 2.251420622211D-34 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 4.939247007007D-32 Symmetry B2U KE= 6.480324840351D-35 Symmetry B3U KE= 6.480324840351D-35 Exact polarizability: 0.582 0.000 0.582 0.000 0.000 6.365 Approx polarizability: 0.599 0.000 0.599 0.000 0.000 7.764 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -24.2350 -24.2350 -0.0001 0.0000 0.0000 4465.9895 Diagonal vibrational polarizability: 0.0000000 0.0000000 0.0000000 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 SGG Frequencies -- 4465.9895 Red. masses -- 1.0078 Frc consts -- 11.8432 IR Inten -- 0.0000 Atom AN X Y Z 1 1 0.00 0.00 0.71 2 1 0.00 0.00 -0.71 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 1 and mass 1.00783 Atom 2 has atomic number 1 and mass 1.00783 Molecular mass: 2.01565 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 0.00000 0.99280 0.99280 X 0.00000 1.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 1.00000 0.00000 0.00000 This molecule is a prolate symmetric top. Rotational symmetry number 2. Rotational temperature (Kelvin) 87.24162 Rotational constant (GHZ): 1817.822619 Zero-point vibrational energy 26712.5 (Joules/Mol) 6.38445 (Kcal/Mol) Vibrational temperatures: 6425.55 (Kelvin) Zero-point correction= 0.010174 (Hartree/Particle) Thermal correction to Energy= 0.012535 Thermal correction to Enthalpy= 0.013479 Thermal correction to Gibbs Free Energy= -0.001313 Sum of electronic and zero-point Energies= -1.168365 Sum of electronic and thermal Energies= -1.166005 Sum of electronic and thermal Enthalpies= -1.165060 Sum of electronic and thermal Free Energies= -1.179852 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 7.866 4.968 31.132 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 28.080 Rotational 0.592 1.987 3.052 Vibrational 6.384 0.000 0.000 Q Log10(Q) Ln(Q) Total Bot 0.401725D+01 0.603928 1.390597 Total V=0 0.192202D+06 5.283759 12.166305 Vib (Bot) 0.209011D-04 -4.679831 -10.775708 Vib (V=0) 0.100000D+01 0.000000 0.000000 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.112481D+06 5.051078 11.630537 Rotational 0.170876D+01 0.232681 0.535768 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000015721 0.000000000 0.000000000 2 1 -0.000015721 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015721 RMS 0.000009077 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000015721 RMS 0.000015721 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 0.38035 ITU= 0 Eigenvalues --- 0.38035 Angle between quadratic step and forces= 0.00 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002923 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.27D-21 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.40363 0.00002 0.00000 0.00004 0.00004 1.40368 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000021 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-3.249194D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 0.7428 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-232A-030|Freq|RB3LYP|6-31G(d,p)|H2|FZM18|18 -Mar-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6- 31G(d,p) Freq||fzm18_N2_optf||0,1|H,-3.0306446648,0.30456852,0.|H,-3.7 734162352,0.30456852,0.||Version=EM64W-G09RevD.01|State=1-SGG|HF=-1.17 85394|RMSD=0.000e+000|RMSF=9.077e-006|ZeroPoint=0.0101743|Thermal=0.01 25347|Dipole=0.,0.,0.|DipoleDeriv=0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0.,0., 0.,0.,0.,0.,0.,0.|Polar=6.3648063,0.,0.5819221,0.,0.,0.5819221|PG=D*H [C*(H1.H1)]|NImag=0||0.38034875,0.,-0.00001120,0.,0.,-0.00001120,-0.38 034875,0.,0.,0.38034875,0.,0.00001120,0.,0.,-0.00001120,0.,0.,0.000011 20,0.,0.,-0.00001120||-0.00001572,0.,0.,0.00001572,0.,0.|||@ NATURE REVEALS EVERY SECRET ONCE. - RALPH WALDO EMERSON Job cpu time: 0 days 0 hours 0 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 18 15:48:44 2019.