Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/442750/Gau-1176.inp" -scrdir="/scratch/webmo-13362/442750/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1177. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), 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). 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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 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 23-Jan-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 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=2,25=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; 1/18=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=2,25=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; 1/18=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; -------------------- C2H6O dimethyl ether -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.5 B2 1.5 B3 1.09 B4 1.09 B5 1.09 B6 1.09 B7 1.09 B8 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 D1 180. D2 -60. D3 60. D4 180. D5 -60. D6 60. 7 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5 estimate D2E/DX2 ! ! R2 R(1,7) 1.09 estimate D2E/DX2 ! ! R3 R(1,8) 1.09 estimate D2E/DX2 ! ! R4 R(1,9) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.5 estimate D2E/DX2 ! ! R6 R(3,4) 1.09 estimate D2E/DX2 ! ! R7 R(3,5) 1.09 estimate D2E/DX2 ! ! R8 R(3,6) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A5 A(7,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A9 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A10 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A11 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A13 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(8,1,2,3) -60.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 60.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D6 D(1,2,3,6) 60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 37 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.500000 3 6 0 1.414214 0.000000 2.000000 4 1 0 1.414214 0.000000 3.090000 5 1 0 1.928044 -0.889981 1.636667 6 1 0 1.928044 0.889981 1.636667 7 1 0 -1.027662 0.000000 -0.363333 8 1 0 0.513831 0.889981 -0.363333 9 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.500000 0.000000 3 C 2.449490 1.500000 0.000000 4 H 3.398250 2.127933 1.090000 0.000000 5 H 2.681063 2.127933 1.090000 1.779963 0.000000 6 H 2.681063 2.127933 1.090000 1.779963 1.779963 7 H 1.090000 2.127933 3.398250 4.229452 3.678079 8 H 1.090000 2.127933 2.681063 3.678079 3.027915 9 H 1.090000 2.127933 2.681063 3.678079 2.449490 6 7 8 9 6 H 0.000000 7 H 3.678079 0.000000 8 H 2.449490 1.779963 0.000000 9 H 3.027915 1.779963 1.779963 0.000000 Stoichiometry C2H6O Framework group C2V[C2(O),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.224745 -0.218061 2 8 0 -0.000000 0.000000 0.647965 3 6 0 -0.000000 -1.224745 -0.218061 4 1 0 -0.000000 -2.114726 0.411251 5 1 0 -0.889981 -1.224745 -0.847373 6 1 0 0.889981 -1.224745 -0.847373 7 1 0 0.000000 2.114726 0.411251 8 1 0 0.889981 1.224745 -0.847373 9 1 0 -0.889981 1.224745 -0.847373 --------------------------------------------------------------------- Rotational constants (GHZ): 35.7287572 9.3150329 8.1495795 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 80.9304036585 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 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= 57 RedAO= T EigKep= 9.37D-03 NBF= 23 7 9 18 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 9 18 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=2253982. 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) = -155.016014807 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14099 -10.22482 -10.22481 -0.97894 -0.70511 Alpha occ. eigenvalues -- -0.64591 -0.45426 -0.45397 -0.44551 -0.39931 Alpha occ. eigenvalues -- -0.37916 -0.31134 -0.24712 Alpha virt. eigenvalues -- 0.08347 0.11219 0.14714 0.15527 0.16024 Alpha virt. eigenvalues -- 0.17919 0.19593 0.21028 0.51486 0.51623 Alpha virt. eigenvalues -- 0.52959 0.56482 0.57689 0.73474 0.83745 Alpha virt. eigenvalues -- 0.83819 0.85164 0.85826 0.90561 0.93861 Alpha virt. eigenvalues -- 0.96955 1.06221 1.06778 1.13348 1.39516 Alpha virt. eigenvalues -- 1.42061 1.48496 1.52265 1.63261 1.84448 Alpha virt. eigenvalues -- 1.95452 1.95732 2.09400 2.12673 2.19549 Alpha virt. eigenvalues -- 2.22697 2.24635 2.40661 2.48630 2.63695 Alpha virt. eigenvalues -- 2.85994 3.79418 4.22638 4.26423 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.901987 0.242591 -0.038288 0.004769 -0.007174 -0.007174 2 O 0.242591 8.185628 0.242591 -0.024916 -0.034532 -0.034532 3 C -0.038288 0.242591 4.901987 0.383079 0.361093 0.361093 4 H 0.004769 -0.024916 0.383079 0.542153 -0.034109 -0.034109 5 H -0.007174 -0.034532 0.361093 -0.034109 0.613331 -0.047972 6 H -0.007174 -0.034532 0.361093 -0.034109 -0.047972 0.613331 7 H 0.383079 -0.024916 0.004769 -0.000159 -0.000113 -0.000113 8 H 0.361093 -0.034532 -0.007174 -0.000113 -0.001941 0.011476 9 H 0.361093 -0.034532 -0.007174 -0.000113 0.011476 -0.001941 7 8 9 1 C 0.383079 0.361093 0.361093 2 O -0.024916 -0.034532 -0.034532 3 C 0.004769 -0.007174 -0.007174 4 H -0.000159 -0.000113 -0.000113 5 H -0.000113 -0.001941 0.011476 6 H -0.000113 0.011476 -0.001941 7 H 0.542153 -0.034109 -0.034109 8 H -0.034109 0.613331 -0.047972 9 H -0.034109 -0.047972 0.613331 Mulliken charges: 1 1 C -0.201976 2 O -0.482851 3 C -0.201976 4 H 0.163520 5 H 0.139941 6 H 0.139941 7 H 0.163520 8 H 0.139941 9 H 0.139941 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.241425 2 O -0.482851 3 C 0.241425 Electronic spatial extent (au): = 196.9827 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.6393 Tot= 1.6393 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.9666 YY= -16.1813 ZZ= -21.0510 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9003 YY= 2.8850 ZZ= -1.9847 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.3831 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3367 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.2752 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -32.5520 YYYY= -163.0587 ZZZZ= -51.1000 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -35.1617 XXZZ= -13.2178 YYZZ= -36.0942 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 8.093040365852D+01 E-N=-5.235108676638D+02 KE= 1.534126005547D+02 Symmetry A1 KE= 1.043069637691D+02 Symmetry A2 KE= 2.106832836336D+00 Symmetry B1 KE= 6.575218576075D+00 Symmetry B2 KE= 4.042358537321D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006218171 0.000000000 0.042821060 2 8 0.030567954 -0.000000000 -0.021614808 3 6 -0.038299359 0.000000000 -0.020136234 4 1 -0.006904141 -0.000000000 0.000700719 5 1 0.003479284 -0.004058349 -0.001114387 6 1 0.003479284 0.004058349 -0.001114387 7 1 -0.002962024 -0.000000000 0.006275714 8 1 0.002210416 0.004058349 -0.002908838 9 1 0.002210416 -0.004058349 -0.002908838 ------------------------------------------------------------------- Cartesian Forces: Max 0.042821060 RMS 0.014092030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043279098 RMS 0.012561647 Search for a local minimum. Step number 1 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00369 0.00369 0.09988 0.09988 0.09988 Eigenvalues --- 0.09988 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.25000 0.32377 0.32377 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 RFO step: Lambda=-1.38167197D-02 EMin= 3.68972100D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07398584 RMS(Int)= 0.00118388 Iteration 2 RMS(Cart)= 0.00112509 RMS(Int)= 0.00024596 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00024596 ClnCor: largest displacement from symmetrization is 4.34D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83459 -0.04328 0.00000 -0.12820 -0.12820 2.70639 R2 2.05980 0.00070 0.00000 0.00194 0.00194 2.06174 R3 2.05980 0.00533 0.00000 0.01471 0.01471 2.07451 R4 2.05980 0.00533 0.00000 0.01471 0.01471 2.07451 R5 2.83459 -0.04328 0.00000 -0.12820 -0.12820 2.70639 R6 2.05980 0.00070 0.00000 0.00194 0.00194 2.06174 R7 2.05980 0.00533 0.00000 0.01471 0.01471 2.07451 R8 2.05980 0.00533 0.00000 0.01471 0.01471 2.07451 A1 1.91063 -0.01188 0.00000 -0.07267 -0.07270 1.83793 A2 1.91063 0.00362 0.00000 0.02300 0.02269 1.93332 A3 1.91063 0.00362 0.00000 0.02300 0.02269 1.93332 A4 1.91063 0.00234 0.00000 0.00915 0.00911 1.91975 A5 1.91063 0.00234 0.00000 0.00915 0.00911 1.91975 A6 1.91063 -0.00006 0.00000 0.00835 0.00781 1.91844 A7 1.91063 -0.00493 0.00000 -0.01867 -0.01867 1.89196 A8 1.91063 -0.01188 0.00000 -0.07267 -0.07270 1.83793 A9 1.91063 0.00362 0.00000 0.02300 0.02269 1.93332 A10 1.91063 0.00362 0.00000 0.02300 0.02269 1.93332 A11 1.91063 0.00234 0.00000 0.00915 0.00911 1.91975 A12 1.91063 0.00234 0.00000 0.00915 0.00911 1.91975 A13 1.91063 -0.00006 0.00000 0.00835 0.00781 1.91844 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04720 -0.00218 0.00000 -0.01920 -0.01960 -1.06680 D3 1.04720 0.00218 0.00000 0.01920 0.01960 1.06680 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.04720 -0.00218 0.00000 -0.01920 -0.01960 -1.06680 D6 1.04720 0.00218 0.00000 0.01920 0.01960 1.06680 Item Value Threshold Converged? Maximum Force 0.043279 0.000450 NO RMS Force 0.012562 0.000300 NO Maximum Displacement 0.211421 0.001800 NO RMS Displacement 0.074340 0.001200 NO Predicted change in Energy=-7.249699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.043846 0.000000 0.046354 2 8 0 0.030475 0.000000 1.478451 3 6 0 1.385126 -0.000000 1.943210 4 1 0 1.316038 -0.000000 3.032045 5 1 0 1.914235 -0.898806 1.600682 6 1 0 1.914235 0.898806 1.600682 7 1 0 -1.005747 0.000000 -0.251454 8 1 0 0.543154 0.898806 -0.338319 9 1 0 0.543154 -0.898806 -0.338319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432159 0.000000 3 C 2.323165 1.432159 0.000000 4 H 3.245431 2.016514 1.091024 0.000000 5 H 2.592709 2.090776 1.097786 1.792900 0.000000 6 H 2.592709 2.090776 1.097786 1.792900 1.797612 7 H 1.091024 2.016514 3.245431 4.021449 3.572751 8 H 1.097786 2.090776 2.592709 3.572751 2.978421 9 H 1.097786 2.090776 2.592709 3.572751 2.374781 6 7 8 9 6 H 0.000000 7 H 3.572751 0.000000 8 H 2.374781 1.792900 0.000000 9 H 2.978421 1.792900 1.797612 0.000000 Stoichiometry C2H6O Framework group C2V[C2(O),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.161582 -0.213574 2 8 0 -0.000000 -0.000000 0.624166 3 6 0 -0.000000 -1.161582 -0.213574 4 1 0 0.000000 -2.010724 0.471475 5 1 0 -0.898806 -1.187391 -0.843348 6 1 0 0.898806 -1.187391 -0.843348 7 1 0 0.000000 2.010724 0.471475 8 1 0 0.898806 1.187391 -0.843348 9 1 0 -0.898806 1.187391 -0.843348 --------------------------------------------------------------------- Rotational constants (GHZ): 36.6959648 10.2153994 8.9083482 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.5085872284 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 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= 57 RedAO= T EigKep= 8.11D-03 NBF= 23 7 9 18 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 9 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/442750/Gau-1177.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) (B2) (A1) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2253982. 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) = -155.023681590 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0093 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.009310218 0.000000000 0.016624601 2 8 0.016880177 -0.000000000 -0.011936087 3 6 -0.018777230 0.000000000 0.003236224 4 1 0.004005312 -0.000000000 0.001739296 5 1 0.002891182 -0.000520022 0.000107731 6 1 0.002891182 0.000520022 0.000107731 7 1 -0.000304720 -0.000000000 -0.004356010 8 1 0.000862158 0.000520022 -0.002761743 9 1 0.000862158 -0.000520022 -0.002761743 ------------------------------------------------------------------- Cartesian Forces: Max 0.018777230 RMS 0.006739120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016673588 RMS 0.004390415 Search for a local minimum. Step number 2 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.67D-03 DEPred=-7.25D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-01 DXNew= 5.0454D-01 6.6214D-01 Trust test= 1.06D+00 RLast= 2.21D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.09753 0.09974 0.10371 Eigenvalues --- 0.10371 0.15061 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17873 0.21184 0.32377 0.34192 Eigenvalues --- 0.34774 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.36306 RFO step: Lambda=-2.45712638D-03 EMin= 3.68972100D-03 Quartic linear search produced a step of 0.04183. Iteration 1 RMS(Cart)= 0.03432980 RMS(Int)= 0.00073444 Iteration 2 RMS(Cart)= 0.00101686 RMS(Int)= 0.00013605 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00013605 ClnCor: largest displacement from symmetrization is 5.72D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70639 -0.00682 -0.00536 -0.03854 -0.04390 2.66248 R2 2.06174 0.00148 0.00008 0.00466 0.00474 2.06647 R3 2.07451 0.00179 0.00062 0.00724 0.00785 2.08237 R4 2.07451 0.00179 0.00062 0.00724 0.00785 2.08237 R5 2.70639 -0.00682 -0.00536 -0.03854 -0.04390 2.66248 R6 2.06174 0.00148 0.00008 0.00466 0.00474 2.06647 R7 2.07451 0.00179 0.00062 0.00724 0.00785 2.08237 R8 2.07451 0.00179 0.00062 0.00724 0.00785 2.08237 A1 1.83793 0.00566 -0.00304 0.02981 0.02654 1.86447 A2 1.93332 0.00176 0.00095 0.01271 0.01350 1.94682 A3 1.93332 0.00176 0.00095 0.01271 0.01350 1.94682 A4 1.91975 -0.00286 0.00038 -0.01484 -0.01469 1.90505 A5 1.91975 -0.00286 0.00038 -0.01484 -0.01469 1.90505 A6 1.91844 -0.00320 0.00033 -0.02379 -0.02357 1.89487 A7 1.89196 0.01667 -0.00078 0.06635 0.06557 1.95753 A8 1.83793 0.00566 -0.00304 0.02981 0.02654 1.86447 A9 1.93332 0.00176 0.00095 0.01271 0.01350 1.94682 A10 1.93332 0.00176 0.00095 0.01271 0.01350 1.94682 A11 1.91975 -0.00286 0.00038 -0.01484 -0.01469 1.90505 A12 1.91975 -0.00286 0.00038 -0.01484 -0.01469 1.90505 A13 1.91844 -0.00320 0.00033 -0.02379 -0.02357 1.89487 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06680 0.00082 -0.00082 0.00638 0.00567 -1.06113 D3 1.06680 -0.00082 0.00082 -0.00638 -0.00567 1.06113 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -1.06680 0.00082 -0.00082 0.00638 0.00567 -1.06113 D6 1.06680 -0.00082 0.00082 -0.00638 -0.00567 1.06113 Item Value Threshold Converged? Maximum Force 0.016674 0.000450 NO RMS Force 0.004390 0.000300 NO Maximum Displacement 0.065436 0.001800 NO RMS Displacement 0.033819 0.001200 NO Predicted change in Energy=-1.271164D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032069 0.000000 0.045427 2 8 0 0.065102 0.000000 1.453966 3 6 0 1.382074 -0.000000 1.954623 4 1 0 1.306011 -0.000000 3.045505 5 1 0 1.938018 -0.894689 1.630997 6 1 0 1.938018 0.894689 1.630997 7 1 0 -1.021779 0.000000 -0.246488 8 1 0 0.522501 0.894689 -0.370847 9 1 0 0.522501 -0.894689 -0.370847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.408926 0.000000 3 C 2.338278 1.408926 0.000000 4 H 3.259355 2.018131 1.093531 0.000000 5 H 2.635744 2.083176 1.101942 1.789059 0.000000 6 H 2.635744 2.083176 1.101942 1.789059 1.789378 7 H 1.093531 2.018131 3.259355 4.031851 3.617432 8 H 1.101942 2.083176 2.635744 3.617432 3.035283 9 H 1.101942 2.083176 2.635744 3.617432 2.451748 6 7 8 9 6 H 0.000000 7 H 3.617432 0.000000 8 H 2.451748 1.789059 0.000000 9 H 3.035283 1.789059 1.789378 0.000000 Stoichiometry C2H6O Framework group C2V[C2(O),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.169139 -0.196568 2 8 0 0.000000 0.000000 0.589682 3 6 0 -0.000000 -1.169139 -0.196568 4 1 0 0.000000 -2.015925 0.495359 5 1 0 -0.894689 -1.225874 -0.837339 6 1 0 0.894689 -1.225874 -0.837339 7 1 0 0.000000 2.015925 0.495359 8 1 0 0.894689 1.225874 -0.837339 9 1 0 -0.894689 1.225874 -0.837339 --------------------------------------------------------------------- Rotational constants (GHZ): 39.1204599 10.0509323 8.9059088 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.8983204668 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 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= 57 RedAO= T EigKep= 7.95D-03 NBF= 23 7 9 18 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 9 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/442750/Gau-1177.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) (B2) (A1) (A1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=2253982. 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) = -155.025009483 A.U. after 11 cycles NFock= 11 Conv=0.80D-09 -V/T= 2.0091 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001499648 0.000000000 0.001373063 2 8 -0.000642656 -0.000000000 0.000454426 3 6 -0.001794418 0.000000000 0.000956194 4 1 0.001118459 -0.000000000 -0.000021359 5 1 0.001018699 -0.000051224 0.000154445 6 1 0.001018699 0.000051224 0.000154445 7 1 0.000392957 -0.000000000 -0.001047373 8 1 0.000193954 0.000051224 -0.001011920 9 1 0.000193954 -0.000051224 -0.001011920 ------------------------------------------------------------------- Cartesian Forces: Max 0.001794418 RMS 0.000761278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001714536 RMS 0.000868570 Search for a local minimum. Step number 3 out of a maximum of 37 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= -1.33D-03 DEPred=-1.27D-03 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-01 DXNew= 8.4853D-01 3.3790D-01 Trust test= 1.04D+00 RLast= 1.13D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00369 0.00369 0.09609 0.09831 0.10140 Eigenvalues --- 0.10140 0.13648 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.17296 0.24573 0.32377 0.34173 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34914 Eigenvalues --- 0.36104 RFO step: Lambda=-7.57239432D-05 EMin= 3.68972100D-03 Quartic linear search produced a step of 0.06931. Iteration 1 RMS(Cart)= 0.00685354 RMS(Int)= 0.00002598 Iteration 2 RMS(Cart)= 0.00001683 RMS(Int)= 0.00002096 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002096 ClnCor: largest displacement from symmetrization is 7.35D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66248 0.00171 -0.00304 0.00561 0.00257 2.66506 R2 2.06647 -0.00010 0.00033 -0.00064 -0.00031 2.06617 R3 2.08237 0.00051 0.00054 0.00125 0.00179 2.08416 R4 2.08237 0.00051 0.00054 0.00125 0.00179 2.08416 R5 2.66248 0.00171 -0.00304 0.00561 0.00257 2.66506 R6 2.06647 -0.00010 0.00033 -0.00064 -0.00031 2.06617 R7 2.08237 0.00051 0.00054 0.00125 0.00179 2.08416 R8 2.08237 0.00051 0.00054 0.00125 0.00179 2.08416 A1 1.86447 0.00137 0.00184 0.00493 0.00673 1.87120 A2 1.94682 0.00078 0.00094 0.00433 0.00524 1.95206 A3 1.94682 0.00078 0.00094 0.00433 0.00524 1.95206 A4 1.90505 -0.00091 -0.00102 -0.00391 -0.00496 1.90009 A5 1.90505 -0.00091 -0.00102 -0.00391 -0.00496 1.90009 A6 1.89487 -0.00114 -0.00163 -0.00596 -0.00761 1.88726 A7 1.95753 0.00108 0.00454 -0.00158 0.00296 1.96049 A8 1.86447 0.00137 0.00184 0.00493 0.00673 1.87120 A9 1.94682 0.00078 0.00094 0.00433 0.00524 1.95206 A10 1.94682 0.00078 0.00094 0.00433 0.00524 1.95206 A11 1.90505 -0.00091 -0.00102 -0.00391 -0.00496 1.90009 A12 1.90505 -0.00091 -0.00102 -0.00391 -0.00496 1.90009 A13 1.89487 -0.00114 -0.00163 -0.00596 -0.00761 1.88726 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.06113 0.00018 0.00039 0.00077 0.00118 -1.05995 D3 1.06113 -0.00018 -0.00039 -0.00077 -0.00118 1.05995 D4 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D5 -1.06113 0.00018 0.00039 0.00077 0.00118 -1.05995 D6 1.06113 -0.00018 -0.00039 -0.00077 -0.00118 1.05995 Item Value Threshold Converged? Maximum Force 0.001715 0.000450 NO RMS Force 0.000869 0.000300 NO Maximum Displacement 0.012831 0.001800 NO RMS Displacement 0.006860 0.001200 NO Predicted change in Energy=-4.346548D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028571 0.000000 0.045091 2 8 0 0.063724 0.000000 1.454940 3 6 0 1.381225 -0.000000 1.958033 4 1 0 1.310903 -0.000000 3.049138 5 1 0 1.943148 -0.893005 1.636858 6 1 0 1.943148 0.893005 1.636858 7 1 0 -1.023573 0.000000 -0.252311 8 1 0 0.518685 0.893005 -0.377637 9 1 0 0.518685 -0.893005 -0.377637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.410287 0.000000 3 C 2.342866 1.410287 0.000000 4 H 3.266293 2.024085 1.093368 0.000000 5 H 2.645144 2.088728 1.102891 1.786540 0.000000 6 H 2.645144 2.088728 1.102891 1.786540 1.786010 7 H 1.093368 2.024085 3.266293 4.043432 3.628753 8 H 1.102891 2.088728 2.645144 3.628753 3.045836 9 H 1.102891 2.088728 2.645144 3.628753 2.467242 6 7 8 9 6 H 0.000000 7 H 3.628753 0.000000 8 H 2.467242 1.786540 0.000000 9 H 3.045836 1.786540 1.786010 0.000000 Stoichiometry C2H6O Framework group C2V[C2(O),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.171433 -0.195383 2 8 0 0.000000 0.000000 0.589890 3 6 0 -0.000000 -1.171433 -0.195383 4 1 0 0.000000 -2.021716 0.491983 5 1 0 -0.893005 -1.233621 -0.839622 6 1 0 0.893005 -1.233621 -0.839622 7 1 0 0.000000 2.021716 0.491983 8 1 0 0.893005 1.233621 -0.839622 9 1 0 -0.893005 1.233621 -0.839622 --------------------------------------------------------------------- Rotational constants (GHZ): 39.1575111 10.0030533 8.8664230 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.7799636344 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 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= 57 RedAO= T EigKep= 8.02D-03 NBF= 23 7 9 18 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 9 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/442750/Gau-1177.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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2253982. 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) = -155.025050952 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000114388 0.000000000 0.000211153 2 8 0.000331142 -0.000000000 -0.000234153 3 6 -0.000237207 0.000000000 0.000037462 4 1 0.000030008 -0.000000000 -0.000002359 5 1 -0.000047175 0.000005589 -0.000055164 6 1 -0.000047175 -0.000005589 -0.000055164 7 1 0.000012227 -0.000000000 -0.000027506 8 1 0.000036284 -0.000005589 0.000062865 9 1 0.000036284 0.000005589 0.000062865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000331142 RMS 0.000105906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000308544 RMS 0.000103394 Search for a local minimum. Step number 4 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.15D-05 DEPred=-4.35D-05 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 2.13D-02 DXNew= 8.4853D-01 6.4013D-02 Trust test= 9.54D-01 RLast= 2.13D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00369 0.00369 0.09552 0.09615 0.10072 Eigenvalues --- 0.10072 0.13477 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16909 0.24637 0.32377 0.34397 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35035 Eigenvalues --- 0.38841 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.20379045D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99597 0.00403 Iteration 1 RMS(Cart)= 0.00119185 RMS(Int)= 0.00000055 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 1.48D-13 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66506 -0.00031 -0.00001 -0.00096 -0.00097 2.66408 R2 2.06617 -0.00000 0.00000 -0.00001 -0.00001 2.06616 R3 2.08416 -0.00001 -0.00001 0.00003 0.00002 2.08418 R4 2.08416 -0.00001 -0.00001 0.00003 0.00002 2.08418 R5 2.66506 -0.00031 -0.00001 -0.00096 -0.00097 2.66408 R6 2.06617 -0.00000 0.00000 -0.00001 -0.00001 2.06616 R7 2.08416 -0.00001 -0.00001 0.00003 0.00002 2.08418 R8 2.08416 -0.00001 -0.00001 0.00003 0.00002 2.08418 A1 1.87120 0.00010 -0.00003 0.00098 0.00096 1.87216 A2 1.95206 -0.00010 -0.00002 -0.00052 -0.00055 1.95151 A3 1.95206 -0.00010 -0.00002 -0.00052 -0.00055 1.95151 A4 1.90009 0.00004 0.00002 0.00022 0.00024 1.90034 A5 1.90009 0.00004 0.00002 0.00022 0.00024 1.90034 A6 1.88726 0.00003 0.00003 -0.00033 -0.00030 1.88696 A7 1.96049 -0.00014 -0.00001 -0.00033 -0.00034 1.96015 A8 1.87120 0.00010 -0.00003 0.00098 0.00096 1.87216 A9 1.95206 -0.00010 -0.00002 -0.00052 -0.00055 1.95151 A10 1.95206 -0.00010 -0.00002 -0.00052 -0.00055 1.95151 A11 1.90009 0.00004 0.00002 0.00022 0.00024 1.90034 A12 1.90009 0.00004 0.00002 0.00022 0.00024 1.90034 A13 1.88726 0.00003 0.00003 -0.00033 -0.00030 1.88696 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05995 0.00005 -0.00000 0.00059 0.00059 -1.05937 D3 1.05995 -0.00005 0.00000 -0.00059 -0.00059 1.05937 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.05995 0.00005 -0.00000 0.00059 0.00059 -1.05937 D6 1.05995 -0.00005 0.00000 -0.00059 -0.00059 1.05937 Item Value Threshold Converged? Maximum Force 0.000309 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.002402 0.001800 NO RMS Displacement 0.001192 0.001200 YES Predicted change in Energy=-6.017894D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028629 0.000000 0.045739 2 8 0 0.063528 0.000000 1.455079 3 6 0 1.380634 -0.000000 1.957762 4 1 0 1.311543 -0.000000 3.048941 5 1 0 1.942211 -0.892916 1.635697 6 1 0 1.942211 0.892916 1.635697 7 1 0 -1.023174 0.000000 -0.252848 8 1 0 0.519468 0.892916 -0.376366 9 1 0 0.519468 -0.892916 -0.376366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409772 0.000000 3 C 2.341741 1.409772 0.000000 4 H 3.265745 2.024336 1.093363 0.000000 5 H 2.643305 2.087911 1.102902 1.786701 0.000000 6 H 2.643305 2.087911 1.102902 1.786701 1.785831 7 H 1.093363 2.024336 3.265745 4.043849 3.627314 8 H 1.102902 2.087911 2.643305 3.627314 3.043319 9 H 1.102902 2.087911 2.643305 3.627314 2.464263 6 7 8 9 6 H 0.000000 7 H 3.627314 0.000000 8 H 2.464263 1.786701 0.000000 9 H 3.043319 1.786701 1.785831 0.000000 Stoichiometry C2H6O Framework group C2V[C2(O),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.170870 -0.195247 2 8 0 0.000000 0.000000 0.589941 3 6 0 -0.000000 -1.170870 -0.195247 4 1 0 0.000000 -2.021925 0.491157 5 1 0 -0.892916 -1.232132 -0.839718 6 1 0 0.892916 -1.232132 -0.839718 7 1 0 0.000000 2.021925 0.491157 8 1 0 0.892916 1.232132 -0.839718 9 1 0 -0.892916 1.232132 -0.839718 --------------------------------------------------------------------- Rotational constants (GHZ): 39.1640869 10.0120442 8.8736229 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.8042378167 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 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= 57 RedAO= T EigKep= 8.01D-03 NBF= 23 7 9 18 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 9 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/442750/Gau-1177.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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2253982. 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) = -155.025051461 A.U. after 7 cycles NFock= 7 Conv=0.28D-08 -V/T= 2.0092 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021238 0.000000000 -0.000040567 2 8 -0.000067173 -0.000000000 0.000047499 3 6 0.000045326 0.000000000 -0.000006501 4 1 -0.000016123 -0.000000000 -0.000011390 5 1 0.000007484 -0.000008124 0.000004555 6 1 0.000007484 0.000008124 0.000004555 7 1 0.000005364 -0.000000000 0.000018997 8 1 -0.000001800 0.000008124 -0.000008574 9 1 -0.000001800 -0.000008124 -0.000008574 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067173 RMS 0.000021354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038137 RMS 0.000016007 Search for a local minimum. Step number 5 out of a maximum of 37 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -5.09D-07 DEPred=-6.02D-07 R= 8.46D-01 Trust test= 8.46D-01 RLast= 2.61D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00369 0.00369 0.09559 0.10064 0.10067 Eigenvalues --- 0.10067 0.13498 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.18066 0.25068 0.32377 0.34429 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35163 Eigenvalues --- 0.39598 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.54430533D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85034 0.14350 0.00615 Iteration 1 RMS(Cart)= 0.00012344 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 7.77D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66408 0.00004 0.00013 0.00000 0.00013 2.66422 R2 2.06616 -0.00001 0.00000 -0.00003 -0.00002 2.06613 R3 2.08418 0.00001 -0.00001 0.00002 0.00001 2.08419 R4 2.08418 0.00001 -0.00001 0.00002 0.00001 2.08419 R5 2.66408 0.00004 0.00013 0.00000 0.00013 2.66422 R6 2.06616 -0.00001 0.00000 -0.00003 -0.00002 2.06613 R7 2.08418 0.00001 -0.00001 0.00002 0.00001 2.08419 R8 2.08418 0.00001 -0.00001 0.00002 0.00001 2.08419 A1 1.87216 -0.00003 -0.00018 -0.00002 -0.00020 1.87196 A2 1.95151 0.00001 0.00005 0.00001 0.00006 1.95157 A3 1.95151 0.00001 0.00005 0.00001 0.00006 1.95157 A4 1.90034 0.00000 -0.00001 0.00001 0.00000 1.90034 A5 1.90034 0.00000 -0.00001 0.00001 0.00000 1.90034 A6 1.88696 0.00000 0.00009 -0.00001 0.00008 1.88704 A7 1.96015 -0.00001 0.00003 -0.00007 -0.00004 1.96011 A8 1.87216 -0.00003 -0.00018 -0.00002 -0.00020 1.87196 A9 1.95151 0.00001 0.00005 0.00001 0.00006 1.95157 A10 1.95151 0.00001 0.00005 0.00001 0.00006 1.95157 A11 1.90034 0.00000 -0.00001 0.00001 0.00000 1.90034 A12 1.90034 0.00000 -0.00001 0.00001 0.00000 1.90034 A13 1.88696 0.00000 0.00009 -0.00001 0.00008 1.88704 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.05937 -0.00001 -0.00010 0.00000 -0.00009 -1.05946 D3 1.05937 0.00001 0.00010 -0.00000 0.00009 1.05946 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.05937 -0.00001 -0.00010 0.00000 -0.00009 -1.05946 D6 1.05937 0.00001 0.00010 -0.00000 0.00009 1.05946 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-1.588682D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4098 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1029 -DE/DX = 0.0 ! ! R4 R(1,9) 1.1029 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4098 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0934 -DE/DX = 0.0 ! ! R7 R(3,5) 1.1029 -DE/DX = 0.0 ! ! R8 R(3,6) 1.1029 -DE/DX = 0.0 ! ! A1 A(2,1,7) 107.2668 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.8136 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.8136 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.8813 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.8813 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.1148 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3082 -DE/DX = 0.0 ! ! A8 A(2,3,4) 107.2668 -DE/DX = 0.0 ! ! A9 A(2,3,5) 111.8136 -DE/DX = 0.0 ! ! A10 A(2,3,6) 111.8136 -DE/DX = 0.0 ! ! A11 A(4,3,5) 108.8813 -DE/DX = 0.0 ! ! A12 A(4,3,6) 108.8813 -DE/DX = 0.0 ! ! A13 A(5,3,6) 108.1148 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) -60.6972 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 60.6972 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) -60.6972 -DE/DX = 0.0 ! ! D6 D(1,2,3,6) 60.6972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028629 0.000000 0.045739 2 8 0 0.063528 0.000000 1.455079 3 6 0 1.380634 -0.000000 1.957762 4 1 0 1.311543 -0.000000 3.048941 5 1 0 1.942211 -0.892916 1.635697 6 1 0 1.942211 0.892916 1.635697 7 1 0 -1.023174 0.000000 -0.252848 8 1 0 0.519468 0.892916 -0.376366 9 1 0 0.519468 -0.892916 -0.376366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409772 0.000000 3 C 2.341741 1.409772 0.000000 4 H 3.265745 2.024336 1.093363 0.000000 5 H 2.643305 2.087911 1.102902 1.786701 0.000000 6 H 2.643305 2.087911 1.102902 1.786701 1.785831 7 H 1.093363 2.024336 3.265745 4.043849 3.627314 8 H 1.102902 2.087911 2.643305 3.627314 3.043319 9 H 1.102902 2.087911 2.643305 3.627314 2.464263 6 7 8 9 6 H 0.000000 7 H 3.627314 0.000000 8 H 2.464263 1.786701 0.000000 9 H 3.043319 1.786701 1.785831 0.000000 Stoichiometry C2H6O Framework group C2V[C2(O),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.170870 -0.195247 2 8 0 0.000000 0.000000 0.589941 3 6 0 -0.000000 -1.170870 -0.195247 4 1 0 0.000000 -2.021925 0.491157 5 1 0 -0.892916 -1.232132 -0.839718 6 1 0 0.892916 -1.232132 -0.839718 7 1 0 0.000000 2.021925 0.491157 8 1 0 0.892916 1.232132 -0.839718 9 1 0 -0.892916 1.232132 -0.839718 --------------------------------------------------------------------- Rotational constants (GHZ): 39.1640869 10.0120442 8.8736229 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14479 -10.22426 -10.22425 -1.02779 -0.71815 Alpha occ. eigenvalues -- -0.63545 -0.47389 -0.46761 -0.46600 -0.39333 Alpha occ. eigenvalues -- -0.37522 -0.31476 -0.25180 Alpha virt. eigenvalues -- 0.09238 0.14140 0.14868 0.15186 0.16680 Alpha virt. eigenvalues -- 0.18476 0.18761 0.24574 0.52787 0.52907 Alpha virt. eigenvalues -- 0.54524 0.56736 0.58785 0.72903 0.82650 Alpha virt. eigenvalues -- 0.84020 0.85436 0.85842 0.88605 0.93456 Alpha virt. eigenvalues -- 0.95635 1.05202 1.08106 1.12113 1.42244 Alpha virt. eigenvalues -- 1.42264 1.49162 1.49826 1.63361 1.89779 Alpha virt. eigenvalues -- 2.05259 2.06369 2.07076 2.15834 2.17200 Alpha virt. eigenvalues -- 2.22380 2.31577 2.50510 2.53959 2.70226 Alpha virt. eigenvalues -- 2.90245 3.87614 4.20816 4.27255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881385 0.268086 -0.053716 0.006432 -0.007406 -0.007406 2 O 0.268086 8.132690 0.268086 -0.033852 -0.039516 -0.039516 3 C -0.053716 0.268086 4.881385 0.386172 0.359141 0.359141 4 H 0.006432 -0.033852 0.386172 0.552181 -0.034205 -0.034205 5 H -0.007406 -0.039516 0.359141 -0.034205 0.635817 -0.052765 6 H -0.007406 -0.039516 0.359141 -0.034205 -0.052765 0.635817 7 H 0.386172 -0.033852 0.006432 -0.000267 -0.000174 -0.000174 8 H 0.359141 -0.039516 -0.007406 -0.000174 -0.002571 0.014035 9 H 0.359141 -0.039516 -0.007406 -0.000174 0.014035 -0.002571 7 8 9 1 C 0.386172 0.359141 0.359141 2 O -0.033852 -0.039516 -0.039516 3 C 0.006432 -0.007406 -0.007406 4 H -0.000267 -0.000174 -0.000174 5 H -0.000174 -0.002571 0.014035 6 H -0.000174 0.014035 -0.002571 7 H 0.552181 -0.034205 -0.034205 8 H -0.034205 0.635817 -0.052765 9 H -0.034205 -0.052765 0.635817 Mulliken charges: 1 1 C -0.191829 2 O -0.443093 3 C -0.191829 4 H 0.158091 5 H 0.127642 6 H 0.127642 7 H 0.158091 8 H 0.127642 9 H 0.127642 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.221547 2 O -0.443093 3 C 0.221547 Electronic spatial extent (au): = 187.5365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -1.2738 Tot= 1.2738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.0829 YY= -17.0424 ZZ= -20.9045 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7396 YY= 2.3009 ZZ= -1.5612 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= 1.9482 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0103 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.3730 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.4746 YYYY= -158.3260 ZZZZ= -48.8084 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -33.8424 XXZZ= -13.1193 YYZZ= -33.8889 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 8.380423781674D+01 E-N=-5.292351014052D+02 KE= 1.536124606322D+02 Symmetry A1 KE= 1.043734661848D+02 Symmetry A2 KE= 2.098143830849D+00 Symmetry B1 KE= 6.537839182588D+00 Symmetry B2 KE= 4.060301143392D+01 B after Tr= -0.030522 -0.000000 0.021582 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C O,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.40977226 B2=1.40977226 B3=1.09336348 B4=1.10290242 B5=1.10290242 B6=1.09336348 B7=1.10290242 B8=1.10290242 A1=112.30824171 A2=107.26676196 A3=111.81355554 A4=111.81355554 A5=107.26676196 A6=111.81355554 A7=111.81355554 D1=180. D2=-60.69722448 D3=60.69722448 D4=180. D5=-60.69722448 D6=60.69722448 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C2H6O1\BESSELMAN\23-Jan-2020 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C2H6O dimethyl ether \\0,1\C,0.0286287361,0.,0.0457387895\O,0.0635278602,0.,1.4550790192\C, 1.3806335301,0.,1.9577623056\H,1.311543223,0.,3.0489406711\H,1.9422108 164,-0.8929156527,1.6356965631\H,1.9422108164,0.8929156527,1.635696563 1\H,-1.0231741952,0.,-0.2528483661\H,0.5194676589,0.8929156527,-0.3763 661061\H,0.5194676589,-0.8929156527,-0.3763661061\\Version=ES64L-G16Re vC.01\State=1-A1\HF=-155.0250515\RMSD=2.771e-09\RMSF=2.135e-05\Dipole= 0.4091951,0.,-0.2893447\Quadrupole=-0.2036065,-0.5499061,0.7535126,0., 1.3535708,0.\PG=C02V [C2(O1),SGV(C2H2),X(H4)]\\@ The archive entry for this job was punched. SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 0 minutes 29.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 30.5 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 23 06:23:35 2020. 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=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=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=2,28=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-13362/442750/Gau-1177.chk" -------------------- C2H6O dimethyl ether -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0286287361,0.,0.0457387895 O,0,0.0635278602,0.,1.4550790192 C,0,1.3806335301,0.,1.9577623056 H,0,1.311543223,0.,3.0489406711 H,0,1.9422108164,-0.8929156527,1.6356965631 H,0,1.9422108164,0.8929156527,1.6356965631 H,0,-1.0231741952,0.,-0.2528483661 H,0,0.5194676589,0.8929156527,-0.3763661061 H,0,0.5194676589,-0.8929156527,-0.3763661061 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4098 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0934 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.1029 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.1029 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4098 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.0934 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.1029 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.1029 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 107.2668 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 111.8136 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 111.8136 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 108.8813 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.8813 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.1148 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.3082 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 107.2668 calculate D2E/DX2 analytically ! ! A9 A(2,3,5) 111.8136 calculate D2E/DX2 analytically ! ! A10 A(2,3,6) 111.8136 calculate D2E/DX2 analytically ! ! A11 A(4,3,5) 108.8813 calculate D2E/DX2 analytically ! ! A12 A(4,3,6) 108.8813 calculate D2E/DX2 analytically ! ! A13 A(5,3,6) 108.1148 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,3) -60.6972 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 60.6972 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,5) -60.6972 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,6) 60.6972 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028629 0.000000 0.045739 2 8 0 0.063528 0.000000 1.455079 3 6 0 1.380634 -0.000000 1.957762 4 1 0 1.311543 -0.000000 3.048941 5 1 0 1.942211 -0.892916 1.635697 6 1 0 1.942211 0.892916 1.635697 7 1 0 -1.023174 0.000000 -0.252848 8 1 0 0.519468 0.892916 -0.376366 9 1 0 0.519468 -0.892916 -0.376366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.409772 0.000000 3 C 2.341741 1.409772 0.000000 4 H 3.265745 2.024336 1.093363 0.000000 5 H 2.643305 2.087911 1.102902 1.786701 0.000000 6 H 2.643305 2.087911 1.102902 1.786701 1.785831 7 H 1.093363 2.024336 3.265745 4.043849 3.627314 8 H 1.102902 2.087911 2.643305 3.627314 3.043319 9 H 1.102902 2.087911 2.643305 3.627314 2.464263 6 7 8 9 6 H 0.000000 7 H 3.627314 0.000000 8 H 2.464263 1.786701 0.000000 9 H 3.043319 1.786701 1.785831 0.000000 Stoichiometry C2H6O Framework group C2V[C2(O),SGV(C2H2),X(H4)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.170870 -0.195247 2 8 0 -0.000000 0.000000 0.589941 3 6 0 -0.000000 -1.170870 -0.195247 4 1 0 0.000000 -2.021925 0.491157 5 1 0 -0.892916 -1.232132 -0.839718 6 1 0 0.892916 -1.232132 -0.839718 7 1 0 0.000000 2.021925 0.491157 8 1 0 0.892916 1.232132 -0.839718 9 1 0 -0.892916 1.232132 -0.839718 --------------------------------------------------------------------- Rotational constants (GHZ): 39.1640869 10.0120442 8.8736229 Standard basis: 6-31G(d) (6D, 7F) There are 23 symmetry adapted cartesian basis functions of A1 symmetry. There are 7 symmetry adapted cartesian basis functions of A2 symmetry. There are 9 symmetry adapted cartesian basis functions of B1 symmetry. There are 18 symmetry adapted cartesian basis functions of B2 symmetry. There are 23 symmetry adapted basis functions of A1 symmetry. There are 7 symmetry adapted basis functions of A2 symmetry. There are 9 symmetry adapted basis functions of B1 symmetry. There are 18 symmetry adapted basis functions of B2 symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 13 alpha electrons 13 beta electrons nuclear repulsion energy 83.8042378167 Hartrees. NAtoms= 9 NActive= 9 NUniq= 4 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= 57 RedAO= T EigKep= 8.01D-03 NBF= 23 7 9 18 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 23 7 9 18 Initial guess from the checkpoint file: "/scratch/webmo-13362/442750/Gau-1177.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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=2253982. 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) = -155.025051461 A.U. after 1 cycles NFock= 1 Conv=0.28D-09 -V/T= 2.0092 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 13 NBE= 13 NFC= 0 NFV= 0 NROrb= 57 NOA= 13 NOB= 13 NVA= 44 NVB= 44 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 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=111111111 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=2259090. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 3.81D-15 6.67D-09 XBig12= 1.51D+01 1.79D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 3.81D-15 6.67D-09 XBig12= 1.94D+00 4.24D-01. 15 vectors produced by pass 2 Test12= 3.81D-15 6.67D-09 XBig12= 5.13D-02 7.65D-02. 15 vectors produced by pass 3 Test12= 3.81D-15 6.67D-09 XBig12= 1.23D-04 3.36D-03. 15 vectors produced by pass 4 Test12= 3.81D-15 6.67D-09 XBig12= 2.77D-07 1.20D-04. 11 vectors produced by pass 5 Test12= 3.81D-15 6.67D-09 XBig12= 2.28D-10 2.94D-06. 3 vectors produced by pass 6 Test12= 3.81D-15 6.67D-09 XBig12= 3.82D-13 1.18D-07. InvSVY: IOpt=1 It= 1 EMax= 7.89D-16 Solved reduced A of dimension 89 with 15 vectors. Isotropic polarizability for W= 0.000000 26.54 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) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B1) Virtual (A1) (A1) (B2) (A1) (B1) (B2) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (B1) (A2) (A1) (A1) (B2) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14479 -10.22426 -10.22425 -1.02779 -0.71815 Alpha occ. eigenvalues -- -0.63545 -0.47389 -0.46761 -0.46600 -0.39333 Alpha occ. eigenvalues -- -0.37522 -0.31476 -0.25180 Alpha virt. eigenvalues -- 0.09238 0.14140 0.14868 0.15186 0.16680 Alpha virt. eigenvalues -- 0.18476 0.18761 0.24574 0.52787 0.52907 Alpha virt. eigenvalues -- 0.54524 0.56736 0.58785 0.72903 0.82650 Alpha virt. eigenvalues -- 0.84020 0.85436 0.85842 0.88605 0.93456 Alpha virt. eigenvalues -- 0.95635 1.05202 1.08106 1.12113 1.42244 Alpha virt. eigenvalues -- 1.42264 1.49162 1.49826 1.63361 1.89779 Alpha virt. eigenvalues -- 2.05259 2.06369 2.07076 2.15834 2.17200 Alpha virt. eigenvalues -- 2.22380 2.31577 2.50510 2.53959 2.70226 Alpha virt. eigenvalues -- 2.90245 3.87614 4.20816 4.27255 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.881385 0.268086 -0.053716 0.006432 -0.007406 -0.007406 2 O 0.268086 8.132690 0.268086 -0.033852 -0.039516 -0.039516 3 C -0.053716 0.268086 4.881385 0.386172 0.359141 0.359141 4 H 0.006432 -0.033852 0.386172 0.552181 -0.034205 -0.034205 5 H -0.007406 -0.039516 0.359141 -0.034205 0.635817 -0.052765 6 H -0.007406 -0.039516 0.359141 -0.034205 -0.052765 0.635817 7 H 0.386172 -0.033852 0.006432 -0.000267 -0.000174 -0.000174 8 H 0.359141 -0.039516 -0.007406 -0.000174 -0.002571 0.014035 9 H 0.359141 -0.039516 -0.007406 -0.000174 0.014035 -0.002571 7 8 9 1 C 0.386172 0.359141 0.359141 2 O -0.033852 -0.039516 -0.039516 3 C 0.006432 -0.007406 -0.007406 4 H -0.000267 -0.000174 -0.000174 5 H -0.000174 -0.002571 0.014035 6 H -0.000174 0.014035 -0.002571 7 H 0.552181 -0.034205 -0.034205 8 H -0.034205 0.635817 -0.052765 9 H -0.034205 -0.052765 0.635817 Mulliken charges: 1 1 C -0.191829 2 O -0.443093 3 C -0.191829 4 H 0.158091 5 H 0.127642 6 H 0.127642 7 H 0.158091 8 H 0.127642 9 H 0.127642 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.221547 2 O -0.443093 3 C 0.221547 APT charges: 1 1 C 0.536030 2 O -0.716189 3 C 0.536030 4 H -0.024608 5 H -0.076664 6 H -0.076664 7 H -0.024608 8 H -0.076664 9 H -0.076664 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.358094 2 O -0.716189 3 C 0.358094 Electronic spatial extent (au): = 187.5365 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -1.2738 Tot= 1.2738 Quadrupole moment (field-independent basis, Debye-Ang): XX= -20.0829 YY= -17.0424 ZZ= -20.9045 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7396 YY= 2.3009 ZZ= -1.5612 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 1.9482 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0103 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.3730 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -33.4746 YYYY= -158.3260 ZZZZ= -48.8084 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -33.8424 XXZZ= -13.1193 YYZZ= -33.8889 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 8.380423781674D+01 E-N=-5.292351014986D+02 KE= 1.536124606734D+02 Symmetry A1 KE= 1.043734662062D+02 Symmetry A2 KE= 2.098143839112D+00 Symmetry B1 KE= 6.537839186620D+00 Symmetry B2 KE= 4.060301144151D+01 Exact polarizability: 24.485 -0.000 30.955 -0.000 -0.000 24.171 Approx polarizability: 31.366 0.000 35.459 -0.000 -0.000 33.218 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 --- -12.7506 -6.7469 -4.7162 0.0014 0.0016 0.0017 Low frequencies --- 224.6314 253.9430 416.0111 Diagonal vibrational polarizability: 3.3433395 3.3110789 1.7781310 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 A2 B1 A1 Frequencies -- 224.6314 253.9430 416.0111 Red. masses -- 1.0316 1.3004 2.2660 Frc consts -- 0.0307 0.0494 0.2311 IR Inten -- 0.0000 6.3331 2.6017 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.00 -0.00 -0.05 0.00 0.00 -0.00 -0.17 -0.07 2 8 -0.00 0.00 0.00 0.12 0.00 -0.00 0.00 0.00 0.18 3 6 -0.03 0.00 -0.00 -0.05 -0.00 -0.00 0.00 0.17 -0.07 4 1 0.37 -0.00 -0.00 -0.48 0.00 0.00 -0.00 -0.04 -0.35 5 1 -0.24 -0.17 0.31 0.07 0.29 -0.20 0.01 0.39 -0.11 6 1 -0.24 0.17 -0.31 0.07 -0.29 0.20 -0.01 0.39 -0.11 7 1 -0.37 0.00 -0.00 -0.48 0.00 -0.00 0.00 0.04 -0.35 8 1 0.24 0.17 0.31 0.07 0.29 0.20 -0.01 -0.39 -0.11 9 1 0.24 -0.17 -0.31 0.07 -0.29 -0.20 0.01 -0.39 -0.11 4 5 6 A1 B2 A2 Frequencies -- 958.4130 1136.9680 1175.2733 Red. masses -- 4.1113 1.7032 1.2147 Frc consts -- 2.2250 1.2973 0.9885 IR Inten -- 34.7403 37.3858 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.28 -0.13 0.00 -0.05 0.14 -0.10 -0.00 -0.00 2 8 0.00 -0.00 0.26 -0.00 0.12 0.00 -0.00 0.00 0.00 3 6 -0.00 -0.28 -0.13 0.00 -0.05 -0.14 0.10 0.00 -0.00 4 1 0.00 -0.45 -0.34 -0.00 0.34 0.33 -0.20 0.00 0.00 5 1 0.01 -0.10 -0.12 -0.05 -0.35 -0.03 -0.13 0.36 0.28 6 1 -0.01 -0.10 -0.12 0.05 -0.35 -0.03 -0.13 -0.36 -0.28 7 1 -0.00 0.45 -0.34 -0.00 0.34 -0.33 0.20 -0.00 0.00 8 1 -0.01 0.10 -0.12 -0.05 -0.35 0.03 0.13 -0.36 0.28 9 1 0.01 0.10 -0.12 0.05 -0.35 0.03 0.13 0.36 -0.28 7 8 9 B1 B2 A1 Frequencies -- 1210.0320 1216.1856 1279.7581 Red. masses -- 1.3581 3.1309 1.5724 Frc consts -- 1.1716 2.7285 1.5173 IR Inten -- 6.5236 108.1329 4.8165 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 -0.00 0.00 0.00 -0.20 0.03 0.00 -0.05 -0.11 2 8 0.09 0.00 -0.00 -0.00 0.29 0.00 0.00 -0.00 0.12 3 6 -0.10 -0.00 -0.00 0.00 -0.20 -0.03 -0.00 0.05 -0.11 4 1 0.18 -0.00 -0.00 -0.00 -0.42 -0.32 0.00 0.41 0.32 5 1 0.14 -0.35 -0.29 0.04 0.25 -0.08 -0.08 -0.31 0.05 6 1 0.14 0.35 0.29 -0.04 0.25 -0.08 0.08 -0.31 0.05 7 1 0.18 -0.00 0.00 -0.00 -0.42 0.32 -0.00 -0.41 0.32 8 1 0.14 -0.35 0.29 0.04 0.25 0.08 0.08 0.31 0.05 9 1 0.14 0.35 -0.29 -0.04 0.25 0.08 -0.08 0.31 0.05 10 11 12 B2 A2 A1 Frequencies -- 1484.7045 1509.8609 1517.9872 Red. masses -- 1.1222 1.0463 1.1451 Frc consts -- 1.4575 1.4054 1.5547 IR Inten -- 10.9902 0.0000 0.0582 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.03 0.04 -0.00 0.00 0.00 0.08 -0.02 2 8 -0.00 -0.04 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.01 3 6 -0.00 -0.06 -0.03 -0.04 0.00 0.00 -0.00 -0.08 -0.02 4 1 0.00 0.26 0.35 0.51 -0.00 -0.00 0.00 0.28 0.40 5 1 -0.10 0.37 0.10 0.05 0.32 -0.12 0.05 0.33 -0.13 6 1 0.10 0.37 0.10 0.05 -0.32 0.12 -0.05 0.33 -0.13 7 1 0.00 0.26 -0.35 -0.51 0.00 -0.00 -0.00 -0.28 0.40 8 1 -0.10 0.37 -0.10 -0.05 -0.32 -0.12 -0.05 -0.33 -0.13 9 1 0.10 0.37 -0.10 -0.05 0.32 0.12 0.05 -0.33 -0.13 13 14 15 B1 B2 A1 Frequencies -- 1519.1000 1527.8426 1549.5624 Red. masses -- 1.0498 1.0511 1.0797 Frc consts -- 1.4273 1.4456 1.5274 IR Inten -- 9.2004 13.5506 0.3217 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.00 -0.00 -0.00 0.01 0.04 0.00 0.03 -0.05 2 8 -0.01 0.00 0.00 -0.00 0.01 -0.00 -0.00 0.00 -0.02 3 6 -0.04 -0.00 0.00 -0.00 0.01 -0.04 -0.00 -0.03 -0.05 4 1 0.52 0.00 0.00 0.00 -0.12 -0.19 0.00 -0.02 -0.02 5 1 0.04 0.31 -0.12 -0.28 -0.05 0.38 -0.29 0.16 0.37 6 1 0.04 -0.31 0.12 0.28 -0.05 0.38 0.29 0.16 0.37 7 1 0.52 0.00 -0.00 0.00 -0.12 0.19 -0.00 0.02 -0.02 8 1 0.04 0.31 0.12 -0.28 -0.05 -0.38 0.29 -0.16 0.37 9 1 0.04 -0.31 -0.12 0.28 -0.05 -0.38 -0.29 -0.16 0.37 16 17 18 B2 A1 B1 Frequencies -- 2974.3370 2989.4485 3021.2686 Red. masses -- 1.0363 1.0387 1.1034 Frc consts -- 5.4015 5.4692 5.9340 IR Inten -- 57.1413 63.1168 160.5274 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 -0.00 0.01 -0.04 -0.07 0.00 0.00 2 8 0.00 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 3 6 0.00 -0.01 -0.03 0.00 -0.01 -0.04 -0.07 0.00 -0.00 4 1 -0.00 0.13 -0.11 -0.00 0.13 -0.10 -0.02 -0.00 0.00 5 1 0.40 0.02 0.27 0.40 0.03 0.27 0.40 0.02 0.30 6 1 -0.40 0.02 0.27 -0.40 0.03 0.27 0.40 -0.02 -0.30 7 1 -0.00 0.13 0.11 0.00 -0.13 -0.10 -0.02 -0.00 -0.00 8 1 0.40 0.02 -0.27 -0.40 -0.03 0.27 0.40 0.02 -0.30 9 1 -0.40 0.02 -0.27 0.40 -0.03 0.27 0.40 -0.02 0.30 19 20 21 A2 B2 A1 Frequencies -- 3024.5115 3133.2374 3134.8879 Red. masses -- 1.1061 1.0955 1.0963 Frc consts -- 5.9613 6.3364 6.3476 IR Inten -- 0.0000 36.9110 30.0507 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.00 -0.00 -0.00 -0.04 -0.05 0.00 0.04 0.05 2 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 3 6 -0.07 0.00 -0.00 -0.00 -0.04 0.05 -0.00 -0.04 0.05 4 1 -0.02 -0.00 0.00 -0.00 0.53 -0.44 -0.00 0.53 -0.44 5 1 0.40 0.01 0.29 -0.09 -0.01 -0.05 -0.09 -0.01 -0.05 6 1 0.40 -0.01 -0.29 0.09 -0.01 -0.05 0.09 -0.01 -0.05 7 1 0.02 0.00 0.00 -0.00 0.53 0.44 0.00 -0.53 -0.44 8 1 -0.40 -0.01 0.29 -0.09 -0.01 0.05 0.09 0.01 -0.05 9 1 -0.40 0.01 -0.29 0.09 -0.01 0.05 -0.09 0.01 -0.05 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 46.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 46.081534 180.257015 203.382681 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) 1.87958 0.48050 0.42587 Rotational constants (GHZ): 39.16409 10.01204 8.87362 Zero-point vibrational energy 210889.5 (Joules/Mol) 50.40379 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 323.19 365.37 598.55 1378.94 1635.84 (Kelvin) 1690.96 1740.97 1749.82 1841.29 2136.16 2172.35 2184.04 2185.65 2198.22 2229.47 4279.41 4301.15 4346.93 4351.60 4508.03 4510.40 Zero-point correction= 0.080324 (Hartree/Particle) Thermal correction to Energy= 0.084609 Thermal correction to Enthalpy= 0.085553 Thermal correction to Gibbs Free Energy= 0.055623 Sum of electronic and zero-point Energies= -154.944728 Sum of electronic and thermal Energies= -154.940442 Sum of electronic and thermal Enthalpies= -154.939498 Sum of electronic and thermal Free Energies= -154.969429 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 53.093 12.828 62.993 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.406 Rotational 0.889 2.981 20.674 Vibrational 51.315 6.866 4.914 Vibration 1 0.649 1.804 1.921 Vibration 2 0.665 1.756 1.703 Vibration 3 0.779 1.435 0.906 Q Log10(Q) Ln(Q) Total Bot 0.260158D-25 -25.584762 -58.911092 Total V=0 0.229866D+12 11.361474 26.160762 Vib (Bot) 0.287987D-36 -36.540628 -84.137904 Vib (Bot) 1 0.878844D+00 -0.056088 -0.129147 Vib (Bot) 2 0.767119D+00 -0.115137 -0.265113 Vib (Bot) 3 0.423361D+00 -0.373289 -0.859530 Vib (V=0) 0.254454D+01 0.405609 0.933949 Vib (V=0) 1 0.151112D+01 0.179300 0.412852 Vib (V=0) 2 0.141568D+01 0.150965 0.347611 Vib (V=0) 3 0.115516D+01 0.062642 0.144239 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.122796D+08 7.089183 16.323448 Rotational 0.735668D+04 3.866682 8.903365 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000021242 0.000000000 -0.000040563 2 8 -0.000067172 -0.000000000 0.000047497 3 6 0.000045323 0.000000000 -0.000006506 4 1 -0.000016123 -0.000000000 -0.000011387 5 1 0.000007484 -0.000008124 0.000004556 6 1 0.000007484 0.000008124 0.000004556 7 1 0.000005362 -0.000000000 0.000018996 8 1 -0.000001801 0.000008124 -0.000008575 9 1 -0.000001801 -0.000008124 -0.000008575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067172 RMS 0.000021354 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038135 RMS 0.000016006 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. ITU= 0 Eigenvalues --- 0.00616 0.00703 0.09060 0.09104 0.09179 Eigenvalues --- 0.09224 0.13076 0.14401 0.18073 0.18304 Eigenvalues --- 0.18393 0.19479 0.24400 0.31706 0.31771 Eigenvalues --- 0.31970 0.32789 0.34445 0.34581 0.39560 Eigenvalues --- 0.42008 Angle between quadratic step and forces= 23.31 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00011974 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.14D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66408 0.00004 0.00000 0.00014 0.00014 2.66422 R2 2.06616 -0.00001 0.00000 -0.00003 -0.00003 2.06613 R3 2.08418 0.00001 0.00000 0.00001 0.00001 2.08420 R4 2.08418 0.00001 0.00000 0.00001 0.00001 2.08420 R5 2.66408 0.00004 0.00000 0.00014 0.00014 2.66422 R6 2.06616 -0.00001 0.00000 -0.00003 -0.00003 2.06613 R7 2.08418 0.00001 0.00000 0.00001 0.00001 2.08420 R8 2.08418 0.00001 0.00000 0.00001 0.00001 2.08420 A1 1.87216 -0.00003 0.00000 -0.00020 -0.00020 1.87196 A2 1.95151 0.00001 0.00000 0.00005 0.00005 1.95157 A3 1.95151 0.00001 0.00000 0.00005 0.00005 1.95157 A4 1.90034 0.00000 0.00000 0.00001 0.00001 1.90034 A5 1.90034 0.00000 0.00000 0.00001 0.00001 1.90034 A6 1.88696 0.00000 0.00000 0.00007 0.00007 1.88703 A7 1.96015 -0.00001 0.00000 -0.00004 -0.00004 1.96010 A8 1.87216 -0.00003 0.00000 -0.00020 -0.00020 1.87196 A9 1.95151 0.00001 0.00000 0.00005 0.00005 1.95157 A10 1.95151 0.00001 0.00000 0.00005 0.00005 1.95157 A11 1.90034 0.00000 0.00000 0.00001 0.00001 1.90034 A12 1.90034 0.00000 0.00000 0.00001 0.00001 1.90034 A13 1.88696 0.00000 0.00000 0.00007 0.00007 1.88703 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.05937 -0.00001 0.00000 -0.00009 -0.00009 -1.05945 D3 1.05937 0.00001 0.00000 0.00009 0.00009 1.05945 D4 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D5 -1.05937 -0.00001 0.00000 -0.00009 -0.00009 -1.05945 D6 1.05937 0.00001 0.00000 0.00009 0.00009 1.05945 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000236 0.001800 YES RMS Displacement 0.000120 0.001200 YES Predicted change in Energy=-1.598750D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4098 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0934 -DE/DX = 0.0 ! ! R3 R(1,8) 1.1029 -DE/DX = 0.0 ! ! R4 R(1,9) 1.1029 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4098 -DE/DX = 0.0 ! ! R6 R(3,4) 1.0934 -DE/DX = 0.0 ! ! R7 R(3,5) 1.1029 -DE/DX = 0.0 ! ! R8 R(3,6) 1.1029 -DE/DX = 0.0 ! ! A1 A(2,1,7) 107.2668 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.8136 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.8136 -DE/DX = 0.0 ! ! A4 A(7,1,8) 108.8813 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.8813 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.1148 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.3082 -DE/DX = 0.0 ! ! A8 A(2,3,4) 107.2668 -DE/DX = 0.0 ! ! A9 A(2,3,5) 111.8136 -DE/DX = 0.0 ! ! A10 A(2,3,6) 111.8136 -DE/DX = 0.0 ! ! A11 A(4,3,5) 108.8813 -DE/DX = 0.0 ! ! A12 A(4,3,6) 108.8813 -DE/DX = 0.0 ! ! A13 A(5,3,6) 108.1148 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) -60.6972 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 60.6972 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,5) -60.6972 -DE/DX = 0.0 ! ! D6 D(1,2,3,6) 60.6972 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.501160D+00 0.127382D+01 0.424901D+01 x 0.409195D+00 0.104007D+01 0.346930D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.289345D+00 -0.735441D+00 -0.245317D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.265372D+02 0.393241D+01 0.437539D+01 aniso 0.663286D+01 0.982889D+00 0.109361D+01 xx 0.264325D+02 0.391689D+01 0.435812D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.244852D+02 0.362834D+01 0.403707D+01 zx 0.319820D+01 0.473924D+00 0.527312D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.286939D+02 0.425200D+01 0.473099D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.10180781 -0.00000000 -0.00572972 8 2.31443238 0.00000000 -1.48951989 6 4.52705695 0.00000000 -0.00572972 1 6.13531611 0.00000000 -1.30284552 1 4.64282387 1.68736604 1.21214336 1 4.64282387 -1.68736604 1.21214336 1 -1.50645135 -0.00000000 -1.30284552 1 -0.01395912 -1.68736604 1.21214336 1 -0.01395912 1.68736604 1.21214336 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.501160D+00 0.127382D+01 0.424901D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.501160D+00 0.127382D+01 0.424901D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.265372D+02 0.393241D+01 0.437539D+01 aniso 0.663286D+01 0.982889D+00 0.109361D+01 xx 0.309554D+02 0.458712D+01 0.510385D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.244852D+02 0.362834D+01 0.403707D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.241710D+02 0.358177D+01 0.398526D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C2H6O1\BESSELMAN\23-Jan-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C2H6O dimethyl ether\\0,1\C,0.0286287361,0.,0.0457387895\O,0.06352 78602,0.,1.4550790192\C,1.3806335301,0.,1.9577623056\H,1.311543223,0., 3.0489406711\H,1.9422108164,-0.8929156527,1.6356965631\H,1.9422108164, 0.8929156527,1.6356965631\H,-1.0231741952,0.,-0.2528483661\H,0.5194676 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0,0.00086496,-0.00104332,0.00000838,-0.00028914,-0.00213872,0.00684719 ,0.00472243,-0.00517768,0.00788551,0.00690290,-0.04326057,0.07778387,0 .09653434\\-0.00002124,0.,0.00004056,0.00006717,0.,-0.00004750,-0.0000 4532,0.,0.00000651,0.00001612,0.,0.00001139,-0.00000748,0.00000812,-0. 00000456,-0.00000748,-0.00000812,-0.00000456,-0.00000536,0.,-0.0000190 0,0.00000180,-0.00000812,0.00000857,0.00000180,0.00000812,0.00000857\\ \@ The archive entry for this job was punched. THE MOLECULE ALSO HAS A BODY. WHEN THIS BODY IS HIT, THE MOLECULE FEELS HURT ALL OVER -- A. KITAIGORODSKI Job cpu time: 0 days 0 hours 0 minutes 32.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 33.1 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Thu Jan 23 06:24:09 2020.