Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379193/Gau-2931.inp" -scrdir="/scratch/webmo-13362/379193/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2932. 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 23-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #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; ---- H2Se ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Se H 1 B1 H 1 B2 2 A1 Variables: B1 1.472 B2 1.472 A1 109.45 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.472 estimate D2E/DX2 ! ! R2 R(1,3) 1.472 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.45 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 34 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.472000 3 1 0 1.387996 0.000000 -0.490152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Se 0.000000 2 H 1.472000 0.000000 3 H 1.472000 2.403451 0.000000 Stoichiometry H2Se Framework group C2V[C2(Se),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 0.000000 0.000000 0.047227 2 1 0 0.000000 1.201725 -0.802855 3 1 0 0.000000 -1.201725 -0.802855 --------------------------------------------------------------------- Rotational constants (GHZ): 355.7118322 173.6167645 116.6714547 Standard basis: 6-31G(d) (6D, 7F) There are 18 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 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 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 8 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 91 primitive gaussians, 34 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 24.6658654819 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.34D-03 NBF= 18 2 6 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 8 ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 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. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=1185873. 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) = -2400.55798434 A.U. after 11 cycles NFock= 11 Conv=0.95D-08 -V/T= 2.0040 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) Virtual (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -453.84984 -57.45375 -52.13830 -52.13717 -52.13474 Alpha occ. eigenvalues -- -7.71452 -5.76159 -5.75669 -5.74717 -2.11871 Alpha occ. eigenvalues -- -2.11809 -2.10974 -2.10588 -2.10459 -0.70986 Alpha occ. eigenvalues -- -0.44849 -0.33007 -0.24240 Alpha virt. eigenvalues -- 0.00566 0.03165 0.24466 0.36013 0.40326 Alpha virt. eigenvalues -- 0.43038 0.43112 0.44084 0.44916 0.57994 Alpha virt. eigenvalues -- 0.58616 0.83216 1.06445 1.49686 7.89260 Alpha virt. eigenvalues -- 69.07903 Condensed to atoms (all electrons): 1 2 3 1 Se 33.732232 0.284254 0.284254 2 H 0.284254 0.564704 0.000672 3 H 0.284254 0.000672 0.564704 Mulliken charges: 1 1 Se -0.300740 2 H 0.150370 3 H 0.150370 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Se 0.000000 Electronic spatial extent (au): = 58.1480 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.9883 Tot= 0.9883 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.1272 YY= -16.5501 ZZ= -19.1043 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8667 YY= 2.7104 ZZ= 0.1562 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.7229 XYY= 0.0000 XXY= 0.0000 XXZ= 0.2407 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7471 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.0201 YYYY= -29.8746 ZZZZ= -29.8252 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.7118 XXZZ= -10.0804 YYZZ= -9.1242 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.466586548195D+01 E-N=-5.782027701004D+03 KE= 2.391078949922D+03 Symmetry A1 KE= 1.731895408721D+03 Symmetry A2 KE= 3.838104122079D+01 Symmetry B1 KE= 3.109389625630D+02 Symmetry B2 KE= 3.098635374177D+02 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 34 -0.031361745 0.000000000 -0.022184817 2 1 0.019815276 0.000000000 0.005247775 3 1 0.011546469 0.000000000 0.016937041 ------------------------------------------------------------------- Cartesian Forces: Max 0.031361745 RMS 0.016041937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055119684 RMS 0.032110527 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 R1 0.19576 R2 0.00000 0.19576 A1 0.00000 0.00000 0.16000 ITU= 0 Eigenvalues --- 0.16000 0.19576 0.19576 RFO step: Lambda=-1.73859226D-02 EMin= 1.60000000D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.959 Iteration 1 RMS(Cart)= 0.15966789 RMS(Int)= 0.06047729 Iteration 2 RMS(Cart)= 0.09810134 RMS(Int)= 0.00307831 Iteration 3 RMS(Cart)= 0.00237320 RMS(Int)= 0.00000030 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.27D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.78168 0.00525 0.00000 0.02362 0.02362 2.80530 R2 2.78168 0.00525 0.00000 0.02362 0.02362 2.80530 A1 1.91026 -0.05512 0.00000 -0.29813 -0.29813 1.61213 Item Value Threshold Converged? Maximum Force 0.055120 0.000450 NO RMS Force 0.032111 0.000300 NO Maximum Displacement 0.266061 0.001800 NO RMS Displacement 0.256202 0.001200 NO Predicted change in Energy=-9.461036D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 -0.096716 0.000000 -0.068416 2 1 0 0.123755 0.000000 1.399622 3 1 0 1.360957 0.000000 -0.349359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Se 0.000000 2 H 1.484500 0.000000 3 H 1.484500 2.142336 0.000000 Stoichiometry H2Se Framework group C2V[C2(Se),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 0.000000 0.000000 0.057099 2 1 0 0.000000 1.071168 -0.970685 3 1 0 0.000000 -1.071168 -0.970685 --------------------------------------------------------------------- Rotational constants (GHZ): 243.3414219 218.5179306 115.1312919 Standard basis: 6-31G(d) (6D, 7F) There are 18 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 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 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 8 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 91 primitive gaussians, 34 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 24.4868516683 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.34D-03 NBF= 18 2 6 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/379193/Gau-2932.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B2) (B2) (B2) (B2) ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 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=1185873. 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) = -2400.56738860 A.U. after 12 cycles NFock= 12 Conv=0.15D-08 -V/T= 2.0040 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 34 -0.003054471 0.000000000 -0.002160686 2 1 0.002061166 0.000000000 0.000325547 3 1 0.000993305 0.000000000 0.001835138 ------------------------------------------------------------------- Cartesian Forces: Max 0.003054471 RMS 0.001588400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005582430 RMS 0.003263558 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= -9.40D-03 DEPred=-9.46D-03 R= 9.94D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0000D-01 Trust test= 9.94D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.19570 R2 -0.00006 0.19570 A1 0.00001 0.00001 0.16616 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.16616 0.19564 0.19576 RFO step: Lambda=-1.31913414D-07 EMin= 1.66158614D-01 Quartic linear search produced a step of 0.10300. Iteration 1 RMS(Cart)= 0.02732852 RMS(Int)= 0.00026744 Iteration 2 RMS(Cart)= 0.00025588 RMS(Int)= 0.00000000 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.31D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80530 0.00063 0.00243 0.00058 0.00301 2.80831 R2 2.80530 0.00063 0.00243 0.00058 0.00301 2.80831 A1 1.61213 -0.00558 -0.03071 0.00011 -0.03060 1.58153 Item Value Threshold Converged? Maximum Force 0.005582 0.000450 NO RMS Force 0.003264 0.000300 NO Maximum Displacement 0.029031 0.001800 NO RMS Displacement 0.027488 0.001200 NO Predicted change in Energy=-9.503961D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 -0.106180 0.000000 -0.075110 2 1 0 0.136987 0.000000 1.390953 3 1 0 1.357189 0.000000 -0.333996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Se 0.000000 2 H 1.486093 0.000000 3 H 1.486093 2.112900 0.000000 Stoichiometry H2Se Framework group C2V[C2(Se),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 0.000000 0.000000 0.058065 2 1 0 0.000000 1.056450 -0.987107 3 1 0 0.000000 -1.056450 -0.987107 --------------------------------------------------------------------- Rotational constants (GHZ): 235.3121158 224.6487998 114.9284267 Standard basis: 6-31G(d) (6D, 7F) There are 18 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 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 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 8 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 91 primitive gaussians, 34 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 24.4643166858 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.34D-03 NBF= 18 2 6 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/379193/Gau-2932.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (B1) (B1) (B2) (B2) (B2) (B2) ExpMin= 1.23D-01 ExpMax= 5.61D+05 ExpMxC= 5.42D+03 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=1185873. 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) = -2400.56747615 A.U. after 9 cycles NFock= 9 Conv=0.78D-08 -V/T= 2.0040 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 34 -0.000176918 0.000000000 -0.000125149 2 1 0.000016558 0.000000000 0.000164219 3 1 0.000160361 0.000000000 -0.000039070 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176918 RMS 0.000106169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000164715 RMS 0.000135570 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= -8.75D-05 DEPred=-9.50D-05 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 3.09D-02 DXNew= 8.4853D-01 9.2683D-02 Trust test= 9.21D-01 RLast= 3.09D-02 DXMaxT set to 5.05D-01 The second derivative matrix: R1 R2 A1 R1 0.19478 R2 -0.00098 0.19478 A1 0.00392 0.00392 0.18417 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.18164 0.19576 0.19632 RFO step: Lambda=-2.82814000D-07 EMin= 1.81644007D-01 Quartic linear search produced a step of 0.00049. Iteration 1 RMS(Cart)= 0.00063276 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.00D-13 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80831 0.00016 0.00000 0.00085 0.00085 2.80916 R2 2.80831 0.00016 0.00000 0.00085 0.00085 2.80916 A1 1.58153 0.00003 -0.00001 0.00014 0.00012 1.58165 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.000683 0.001800 YES RMS Displacement 0.000633 0.001200 YES Predicted change in Energy=-1.414287D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4861 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.4861 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 90.6149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 -0.106180 0.000000 -0.075110 2 1 0 0.136987 0.000000 1.390953 3 1 0 1.357189 0.000000 -0.333996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Se 0.000000 2 H 1.486093 0.000000 3 H 1.486093 2.112900 0.000000 Stoichiometry H2Se Framework group C2V[C2(Se),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 0.000000 0.000000 0.058065 2 1 0 0.000000 1.056450 -0.987107 3 1 0 0.000000 -1.056450 -0.987107 --------------------------------------------------------------------- Rotational constants (GHZ): 235.3121158 224.6487998 114.9284267 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) Virtual (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -453.85160 -57.45523 -52.13950 -52.13868 -52.13601 Alpha occ. eigenvalues -- -7.71555 -5.76194 -5.75858 -5.74800 -2.11992 Alpha occ. eigenvalues -- -2.11883 -2.11012 -2.10745 -2.10572 -0.70865 Alpha occ. eigenvalues -- -0.41820 -0.35659 -0.24259 Alpha virt. eigenvalues -- 0.00228 0.03431 0.26660 0.37250 0.39737 Alpha virt. eigenvalues -- 0.41150 0.43755 0.43984 0.44283 0.56960 Alpha virt. eigenvalues -- 0.59963 0.82990 1.04381 1.50074 7.89982 Alpha virt. eigenvalues -- 69.25029 Condensed to atoms (all electrons): 1 2 3 1 Se 33.690800 0.293179 0.293179 2 H 0.293179 0.573939 -0.005696 3 H 0.293179 -0.005696 0.573939 Mulliken charges: 1 1 Se -0.277157 2 H 0.138578 3 H 0.138578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Se 0.000000 Electronic spatial extent (au): = 58.3639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.8620 Tot= 0.8620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.1364 YY= -17.3891 ZZ= -18.3435 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8467 YY= 1.9006 ZZ= 0.9462 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8919 XYY= 0.0000 XXY= 0.0000 XXZ= 0.4724 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3208 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.0126 YYYY= -29.7302 ZZZZ= -31.2654 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.3331 XXZZ= -10.5190 YYZZ= -8.8598 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.446431668581D+01 E-N=-5.781591672703D+03 KE= 2.391048076320D+03 Symmetry A1 KE= 1.731853249815D+03 Symmetry A2 KE= 3.838606088082D+01 Symmetry B1 KE= 3.109378793112D+02 Symmetry B2 KE= 3.098708863126D+02 B after Tr= 0.183930 0.000000 0.130109 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: Se H,1,B1 H,1,B2,2,A1 Variables: B1=1.48609273 B2=1.48609273 A1=90.6149258 1\1\GINC-COMPUTE-0-6\FOpt\RB3LYP\6-31G(d)\H2Se1\BESSELMAN\23-May-2019\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\H2Se\\0,1\Se,-0.10617 97213,0.,-0.075109903\H,0.1369865116,0.,1.3909534561\H,1.357189477,0., -0.3339963247\\Version=EM64L-G09RevD.01\State=1-A1\HF=-2400.5674761\RM SD=7.810e-09\RMSF=1.062e-04\Dipole=0.2768622,0.,0.1958481\Quadrupole=0 .940102,-2.1164846,1.1763826,0.,-0.3345455,0.\PG=C02V [C2(Se1),SGV(H2) ]\\@ ONLY THE DAY DAWNS TO WHICH YOU ARE AWAKE. -- THOREAU Job cpu time: 0 days 0 hours 0 minutes 45.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 07:59:39 2019. 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-13362/379193/Gau-2932.chk" ---- H2Se ---- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Se,0,-0.1061797213,0.,-0.075109903 H,0,0.1369865116,0.,1.3909534561 H,0,1.357189477,0.,-0.3339963247 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4861 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4861 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 90.6149 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 34 0 -0.106180 0.000000 -0.075110 2 1 0 0.136987 0.000000 1.390953 3 1 0 1.357189 0.000000 -0.333996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 1 Se 0.000000 2 H 1.486093 0.000000 3 H 1.486093 2.112900 0.000000 Stoichiometry H2Se Framework group C2V[C2(Se),SGV(H2)] Deg. of freedom 2 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 34 0 0.000000 0.000000 0.058065 2 1 0 0.000000 1.056450 -0.987107 3 1 0 0.000000 -1.056450 -0.987107 --------------------------------------------------------------------- Rotational constants (GHZ): 235.3121158 224.6487998 114.9284267 Standard basis: 6-31G(d) (6D, 7F) There are 18 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 8 symmetry adapted cartesian basis functions of B2 symmetry. There are 18 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 8 symmetry adapted basis functions of B2 symmetry. 34 basis functions, 91 primitive gaussians, 34 cartesian basis functions 18 alpha electrons 18 beta electrons nuclear repulsion energy 24.4643166858 Hartrees. NAtoms= 3 NActive= 3 NUniq= 2 SFac= 2.25D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 34 RedAO= T EigKep= 1.34D-03 NBF= 18 2 6 8 NBsUse= 34 1.00D-06 EigRej= -1.00D+00 NBFU= 18 2 6 8 Initial guess from the checkpoint file: "/scratch/webmo-13362/379193/Gau-2932.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) Virtual (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=1185873. 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) = -2400.56747615 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0040 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 18 NBE= 18 NFC= 0 NFV= 0 NROrb= 34 NOA= 18 NOB= 18 NVA= 16 NVB= 16 **** Warning!!: The largest alpha MO coefficient is 0.20446463D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 4 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=1172555. There are 9 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 9. 9 vectors produced by pass 0 Test12= 3.20D-15 1.11D-08 XBig12= 2.16D+01 3.49D+00. AX will form 9 AO Fock derivatives at one time. 9 vectors produced by pass 1 Test12= 3.20D-15 1.11D-08 XBig12= 1.58D+00 5.41D-01. 9 vectors produced by pass 2 Test12= 3.20D-15 1.11D-08 XBig12= 7.16D-03 5.26D-02. 9 vectors produced by pass 3 Test12= 3.20D-15 1.11D-08 XBig12= 1.15D-04 4.14D-03. 8 vectors produced by pass 4 Test12= 3.20D-15 1.11D-08 XBig12= 1.89D-07 1.74D-04. 4 vectors produced by pass 5 Test12= 3.20D-15 1.11D-08 XBig12= 5.99D-11 2.40D-06. 1 vectors produced by pass 6 Test12= 3.20D-15 1.11D-08 XBig12= 1.77D-14 4.56D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 49 with 9 vectors. Isotropic polarizability for W= 0.000000 20.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B1) (A1) (A1) (B2) (A1) (B1) Virtual (B2) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (B1) (B2) (A1) (A1) (B2) (A1) (A1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -453.85160 -57.45523 -52.13950 -52.13868 -52.13601 Alpha occ. eigenvalues -- -7.71555 -5.76194 -5.75858 -5.74800 -2.11992 Alpha occ. eigenvalues -- -2.11883 -2.11012 -2.10745 -2.10572 -0.70865 Alpha occ. eigenvalues -- -0.41820 -0.35659 -0.24259 Alpha virt. eigenvalues -- 0.00228 0.03431 0.26660 0.37250 0.39737 Alpha virt. eigenvalues -- 0.41150 0.43755 0.43984 0.44283 0.56960 Alpha virt. eigenvalues -- 0.59963 0.82990 1.04381 1.50074 7.89982 Alpha virt. eigenvalues -- 69.25029 Condensed to atoms (all electrons): 1 2 3 1 Se 33.690800 0.293179 0.293179 2 H 0.293179 0.573939 -0.005696 3 H 0.293179 -0.005696 0.573939 Mulliken charges: 1 1 Se -0.277157 2 H 0.138578 3 H 0.138578 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Se 0.000000 APT charges: 1 1 Se 0.026294 2 H -0.013147 3 H -0.013147 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Se 0.000000 Electronic spatial extent (au): = 58.3639 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.8620 Tot= 0.8620 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.1364 YY= -17.3891 ZZ= -18.3435 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.8467 YY= 1.9006 ZZ= 0.9462 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.8919 XYY= 0.0000 XXY= 0.0000 XXZ= 0.4724 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.3208 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -30.0126 YYYY= -29.7302 ZZZZ= -31.2654 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -10.3331 XXZZ= -10.5190 YYZZ= -8.8598 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 2.446431668581D+01 E-N=-5.781591673220D+03 KE= 2.391048076529D+03 Symmetry A1 KE= 1.731853249926D+03 Symmetry A2 KE= 3.838606089230D+01 Symmetry B1 KE= 3.109378793741D+02 Symmetry B2 KE= 3.098708863359D+02 Exact polarizability: 16.932 0.000 23.318 0.000 0.000 22.123 Approx polarizability: 23.299 0.000 37.800 0.000 0.000 34.522 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 --- 0.0052 0.0074 0.0097 105.3300 169.9855 176.0185 Low frequencies --- 1117.5537 2398.9065 2418.3467 Diagonal vibrational polarizability: 0.0000000 0.0946607 0.1575071 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 A1 A1 B2 Frequencies -- 1117.5537 2398.9065 2418.3466 Red. masses -- 1.0208 1.0196 1.0205 Frc consts -- 0.7512 3.4570 3.5164 IR Inten -- 3.7085 16.5938 20.5719 Atom AN X Y Z X Y Z X Y Z 1 34 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.01 0.00 2 1 0.00 -0.49 -0.51 0.00 0.52 -0.48 0.00 -0.50 0.50 3 1 0.00 0.49 -0.51 0.00 -0.52 -0.48 0.00 -0.50 -0.50 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 34 and mass 79.91652 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 1 and mass 1.00783 Molecular mass: 81.93217 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 7.669563 8.033612 15.703175 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 0.000000 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 11.29319 10.78143 5.51569 Rotational constants (GHZ): 235.31212 224.64880 114.92843 Zero-point vibrational energy 35498.0 (Joules/Mol) 8.48423 (Kcal/Mol) Vibrational temperatures: 1607.91 3451.49 3479.46 (Kelvin) Zero-point correction= 0.013520 (Hartree/Particle) Thermal correction to Energy= 0.016377 Thermal correction to Enthalpy= 0.017321 Thermal correction to Gibbs Free Energy= -0.007595 Sum of electronic and zero-point Energies= -2400.553956 Sum of electronic and thermal Energies= -2400.551100 Sum of electronic and thermal Enthalpies= -2400.550155 Sum of electronic and thermal Free Energies= -2400.575071 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 10.276 6.232 52.439 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.124 Rotational 0.889 2.981 13.256 Vibrational 8.499 0.270 0.058 Q Log10(Q) Ln(Q) Total Bot 0.311385D+04 3.493298 8.043615 Total V=0 0.515556D+10 9.712275 22.363341 Vib (Bot) 0.606750D-06 -6.216990 -14.315149 Vib (V=0) 0.100459D+01 0.001988 0.004577 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.291499D+08 7.464637 17.187962 Rotational 0.176056D+03 2.245651 5.170802 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 34 -0.000176929 0.000000000 -0.000125157 2 1 0.000016560 0.000000000 0.000164226 3 1 0.000160369 0.000000000 -0.000039069 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176929 RMS 0.000106174 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000164722 RMS 0.000135576 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 R1 0.21861 R2 -0.00183 0.21861 A1 0.00691 0.00691 0.18617 ITU= 0 Eigenvalues --- 0.18331 0.21964 0.22044 Angle between quadratic step and forces= 1.75 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00055989 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.57D-12 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80831 0.00016 0.00000 0.00076 0.00076 2.80906 R2 2.80831 0.00016 0.00000 0.00076 0.00076 2.80906 A1 1.58153 0.00003 0.00000 0.00010 0.00010 1.58163 Item Value Threshold Converged? Maximum Force 0.000165 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.000605 0.001800 YES RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-1.261439D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4861 -DE/DX = 0.0002 ! ! R2 R(1,3) 1.4861 -DE/DX = 0.0002 ! ! A1 A(2,1,3) 90.6149 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1\1\GINC-COMPUTE-0-6\Freq\RB3LYP\6-31G(d)\H2Se1\BESSELMAN\23-May-2019\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\H2Se\\0,1\Se,-0.1061797213,0.,-0.075109903\H,0.1369865116,0.,1.3909 534561\H,1.357189477,0.,-0.3339963247\\Version=EM64L-G09RevD.01\State= 1-A1\HF=-2400.5674761\RMSD=1.279e-09\RMSF=1.062e-04\ZeroPoint=0.013520 5\Thermal=0.0163765\Dipole=0.2768621,0.,0.195848\DipoleDeriv=0.1464279 ,0.,0.0598466,0.,-0.1717066,0.,0.0598466,0.,0.1041598,-0.0013531,0.,-0 .0946085,0.,0.0858533,0.,-0.0159915,0.,-0.1239407,-0.1450748,0.,0.0347 619,0.,0.0858533,0.,-0.0438551,0.,0.019781\Polar=22.521639,0.,16.93189 22,-0.5636839,0.,22.9197539\PG=C02V [C2(Se1),SGV(H2)]\NImag=0\\0.24256 706,0.,0.00230518,0.01370961,0.,0.23288433,-0.02950549,0.,-0.05183943, 0.02819065,0.,-0.00115259,0.,0.,0.00112732,-0.02669057,0.,-0.20822020, 0.02906435,0.,0.21410981,-0.21306157,0.,0.03812982,0.00131484,0.,-0.00 237378,0.21174673,0.,-0.00115259,0.,0.,0.00002527,0.,0.,0.00112732,0.0 1298096,0.,-0.02466413,0.02277508,0.,-0.00588961,-0.03575604,0.,0.0305 5373\\0.00017693,0.,0.00012516,-0.00001656,0.,-0.00016423,-0.00016037, 0.,0.00003907\\\@ A politician is a person who can make waves and then make you think he's the only one who can save the ship. -- Ivern Ball Job cpu time: 0 days 0 hours 0 minutes 30.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 07:59:42 2019.