Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/134268/Gau-1821442.inp" -scrdir="/scratch/webmo-1704971/134268/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1821443. 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 26-Apr-2024 ****************************************** -------------------------------------------- #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; ------------------------ C3H8O methyl ethyl ether ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 2 B2 1 A1 H 2 B3 1 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 O 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.54 B2 1.09 B3 1.09 B4 1.09 B5 1.5 B6 1.5 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 D1 120. D2 -120. D3 180. D4 180. D5 180. D6 -60. D7 60. D8 -60. D9 60. 10 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.5 estimate D2E/DX2 ! ! R3 R(1,11) 1.09 estimate D2E/DX2 ! ! R4 R(1,12) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(2,4) 1.09 estimate D2E/DX2 ! ! R7 R(2,5) 1.09 estimate D2E/DX2 ! ! R8 R(6,7) 1.5 estimate D2E/DX2 ! ! R9 R(7,8) 1.09 estimate D2E/DX2 ! ! R10 R(7,9) 1.09 estimate D2E/DX2 ! ! R11 R(7,10) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,11) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4712 estimate D2E/DX2 ! ! A4 A(6,1,11) 109.4712 estimate D2E/DX2 ! ! A5 A(6,1,12) 109.4712 estimate D2E/DX2 ! ! A6 A(11,1,12) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,4) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,4) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,5) 109.4712 estimate D2E/DX2 ! ! A12 A(4,2,5) 109.4712 estimate D2E/DX2 ! ! A13 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A14 A(6,7,8) 109.4712 estimate D2E/DX2 ! ! A15 A(6,7,9) 109.4712 estimate D2E/DX2 ! ! A16 A(6,7,10) 109.4712 estimate D2E/DX2 ! ! A17 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A18 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A19 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(6,1,2,4) -60.0 estimate D2E/DX2 ! ! D3 D(6,1,2,5) 60.0 estimate D2E/DX2 ! ! D4 D(11,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(11,1,2,4) 60.0 estimate D2E/DX2 ! ! D6 D(11,1,2,5) 180.0 estimate D2E/DX2 ! ! D7 D(12,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(12,1,2,4) 180.0 estimate D2E/DX2 ! ! D9 D(12,1,2,5) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D11 D(11,1,6,7) 60.0 estimate D2E/DX2 ! ! D12 D(12,1,6,7) -60.0 estimate D2E/DX2 ! ! D13 D(1,6,7,8) 180.0 estimate D2E/DX2 ! ! D14 D(1,6,7,9) -60.0 estimate D2E/DX2 ! ! D15 D(1,6,7,10) 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= 55 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 6 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 1 0 -0.513831 0.889981 1.903333 5 1 0 -0.513831 -0.889981 1.903333 6 8 0 -1.414214 0.000000 -0.500000 7 6 0 -1.414214 0.000000 -2.000000 8 1 0 -2.441875 0.000000 -2.363333 9 1 0 -0.900383 0.889981 -2.363333 10 1 0 -0.900383 -0.889981 -2.363333 11 1 0 0.513831 0.889981 -0.363333 12 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 H 2.163046 1.090000 1.779963 0.000000 5 H 2.163046 1.090000 1.779963 1.779963 0.000000 6 O 1.500000 2.482257 3.426188 2.716389 2.716389 7 C 2.449490 3.812034 4.604212 4.103507 4.103507 8 H 3.398250 4.604212 5.499285 4.765907 4.765907 9 H 2.681063 4.103507 4.765907 4.284141 4.639195 10 H 2.681063 4.103507 4.765907 4.639195 4.284141 11 H 1.090000 2.163046 2.488748 2.488748 3.059760 12 H 1.090000 2.163046 2.488748 3.059760 2.488748 6 7 8 9 10 6 O 0.000000 7 C 1.500000 0.000000 8 H 2.127933 1.090000 0.000000 9 H 2.127933 1.090000 1.779963 0.000000 10 H 2.127933 1.090000 1.779963 1.779963 0.000000 11 H 2.127933 2.681063 3.678079 2.449490 3.027915 12 H 2.127933 2.681063 3.678079 3.027915 2.449490 11 12 11 H 0.000000 12 H 1.779963 0.000000 Stoichiometry C3H8O Framework group CS[SG(C3H2O),X(H6)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.676881 0.260784 0.000000 2 6 0 -0.676881 1.800784 0.000000 3 1 0 -1.704543 2.164118 0.000000 4 1 0 -0.163051 2.164118 0.889981 5 1 0 -0.163051 2.164118 -0.889981 6 8 0 0.737332 -0.239216 -0.000000 7 6 0 0.737332 -1.739216 -0.000000 8 1 0 1.764994 -2.102549 -0.000000 9 1 0 0.223501 -2.102549 0.889981 10 1 0 0.223501 -2.102549 -0.889981 11 1 0 -1.190712 -0.102549 0.889981 12 1 0 -1.190712 -0.102549 -0.889981 --------------------------------------------------------------------- Rotational constants (GHZ): 26.9070339 3.8725097 3.6174079 Standard basis: 6-31G(d) (6D, 7F) There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 129.6955052634 Hartrees. NAtoms= 12 NActive= 12 NUniq= 9 SFac= 1.78D+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= 76 RedAO= T EigKep= 5.94D-03 NBF= 54 22 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 54 22 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 (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=6507669. 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) = -194.335620880 A.U. after 13 cycles NFock= 13 Conv=0.20D-08 -V/T= 2.0104 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.13826 -10.22785 -10.22323 -10.17503 -0.97865 Alpha occ. eigenvalues -- -0.74901 -0.67033 -0.60318 -0.46752 -0.45926 Alpha occ. eigenvalues -- -0.43546 -0.41883 -0.38171 -0.35643 -0.35535 Alpha occ. eigenvalues -- -0.30885 -0.24627 Alpha virt. eigenvalues -- 0.08791 0.11661 0.12099 0.15255 0.16469 Alpha virt. eigenvalues -- 0.17563 0.17785 0.18744 0.20109 0.20814 Alpha virt. eigenvalues -- 0.24188 0.50352 0.51547 0.55200 0.55305 Alpha virt. eigenvalues -- 0.57189 0.59148 0.62917 0.68798 0.76738 Alpha virt. eigenvalues -- 0.83069 0.83973 0.86037 0.90124 0.90175 Alpha virt. eigenvalues -- 0.92482 0.92964 0.96024 0.98405 1.08004 Alpha virt. eigenvalues -- 1.10593 1.14077 1.32884 1.42217 1.44739 Alpha virt. eigenvalues -- 1.45923 1.51181 1.68287 1.72019 1.88168 Alpha virt. eigenvalues -- 1.94003 1.94134 1.99791 2.01570 2.10473 Alpha virt. eigenvalues -- 2.18528 2.19821 2.23433 2.28596 2.33740 Alpha virt. eigenvalues -- 2.42096 2.44682 2.62581 2.69588 2.90163 Alpha virt. eigenvalues -- 3.81995 4.17906 4.24628 4.41147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.818868 0.380400 -0.027597 -0.030764 -0.030764 0.232410 2 C 0.380400 5.073804 0.362126 0.375391 0.375391 -0.037536 3 H -0.027597 0.362126 0.574860 -0.027878 -0.027878 0.002426 4 H -0.030764 0.375391 -0.027878 0.551082 -0.029708 0.001887 5 H -0.030764 0.375391 -0.027878 -0.029708 0.551082 0.001887 6 O 0.232410 -0.037536 0.002426 0.001887 0.001887 8.221292 7 C -0.029704 0.004342 -0.000185 -0.000023 -0.000023 0.235832 8 H 0.004623 -0.000179 0.000002 0.000002 0.000002 -0.024987 9 H -0.008273 0.000022 0.000010 -0.000046 0.000034 -0.033802 10 H -0.008273 0.000022 0.000010 0.000034 -0.000046 -0.033802 11 H 0.358145 -0.040088 -0.000162 -0.006937 0.005852 -0.036761 12 H 0.358145 -0.040088 -0.000162 0.005852 -0.006937 -0.036761 7 8 9 10 11 12 1 C -0.029704 0.004623 -0.008273 -0.008273 0.358145 0.358145 2 C 0.004342 -0.000179 0.000022 0.000022 -0.040088 -0.040088 3 H -0.000185 0.000002 0.000010 0.000010 -0.000162 -0.000162 4 H -0.000023 0.000002 -0.000046 0.000034 -0.006937 0.005852 5 H -0.000023 0.000002 0.000034 -0.000046 0.005852 -0.006937 6 O 0.235832 -0.024987 -0.033802 -0.033802 -0.036761 -0.036761 7 C 4.897663 0.381721 0.361586 0.361586 -0.006233 -0.006233 8 H 0.381721 0.545941 -0.034230 -0.034230 -0.000093 -0.000093 9 H 0.361586 -0.034230 0.613203 -0.047667 0.011631 -0.002157 10 H 0.361586 -0.034230 -0.047667 0.613203 -0.002157 0.011631 11 H -0.006233 -0.000093 0.011631 -0.002157 0.646301 -0.057342 12 H -0.006233 -0.000093 -0.002157 0.011631 -0.057342 0.646301 Mulliken charges: 1 1 C -0.017215 2 C -0.453605 3 H 0.144429 4 H 0.161109 5 H 0.161109 6 O -0.492084 7 C -0.200329 8 H 0.161523 9 H 0.139689 10 H 0.139689 11 H 0.127843 12 H 0.127843 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.238472 2 C 0.013041 6 O -0.492084 7 C 0.240572 Electronic spatial extent (au): = 387.5694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2561 Y= -0.8183 Z= -0.0000 Tot= 1.4991 Quadrupole moment (field-independent basis, Debye-Ang): XX= -26.4923 YY= -23.4170 ZZ= -26.2412 XY= -1.6020 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1088 YY= 1.9665 ZZ= -0.8577 XY= -1.6020 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.8827 YYY= -5.7915 ZZZ= -0.0000 XYY= 3.9214 XXY= -1.9783 XXZ= -0.0000 XZZ= 0.4293 YZZ= -0.2437 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -122.1741 YYYY= -341.4933 ZZZZ= -45.7458 XXXY= 56.2837 XXXZ= 0.0000 YYYX= 58.5585 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -73.0933 XXZZ= -29.7132 YYZZ= -62.9988 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 22.6224 N-N= 1.296955052634D+02 E-N=-7.118308247904D+02 KE= 1.923276341186D+02 Symmetry A' KE= 1.816679783648D+02 Symmetry A" KE= 1.065965575375D+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 -0.035633225 0.000000000 0.003027203 2 6 -0.007242220 0.000000000 -0.018308965 3 1 0.002918433 -0.000000000 0.001779169 4 1 -0.001114212 0.001360674 0.003181055 5 1 -0.001114212 -0.001360674 0.003181055 6 8 0.031418213 0.000000000 -0.024992927 7 6 0.004953668 0.000000000 0.042010139 8 1 -0.002964627 0.000000000 0.005925919 9 1 0.002114897 0.003913704 -0.002824215 10 1 0.002114897 -0.003913704 -0.002824215 11 1 0.002274193 0.003869776 -0.005077109 12 1 0.002274193 -0.003869776 -0.005077109 ------------------------------------------------------------------- Cartesian Forces: Max 0.042010139 RMS 0.012130188 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042286802 RMS 0.009534543 Search for a local minimum. Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00369 0.00369 0.05007 0.05720 Eigenvalues --- 0.05720 0.05774 0.09988 0.09988 0.10955 Eigenvalues --- 0.13589 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22065 0.25000 0.28519 Eigenvalues --- 0.32377 0.32377 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 RFO step: Lambda=-1.31217783D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06949545 RMS(Int)= 0.00105357 Iteration 2 RMS(Cart)= 0.00105010 RMS(Int)= 0.00024372 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00024372 ClnCor: largest displacement from symmetrization is 5.37D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01017 0.00000 -0.03408 -0.03408 2.87610 R2 2.83459 -0.04125 0.00000 -0.12244 -0.12244 2.71214 R3 2.05980 0.00592 0.00000 0.01640 0.01640 2.07620 R4 2.05980 0.00592 0.00000 0.01640 0.01640 2.07620 R5 2.05980 0.00334 0.00000 0.00926 0.00926 2.06906 R6 2.05980 0.00270 0.00000 0.00747 0.00747 2.06727 R7 2.05980 0.00270 0.00000 0.00747 0.00747 2.06727 R8 2.83459 -0.04229 0.00000 -0.12552 -0.12552 2.70907 R9 2.05980 0.00082 0.00000 0.00227 0.00227 2.06207 R10 2.05980 0.00513 0.00000 0.01421 0.01421 2.07401 R11 2.05980 0.00513 0.00000 0.01421 0.01421 2.07401 A1 1.91063 -0.00882 0.00000 -0.03901 -0.03874 1.87189 A2 1.91063 0.00483 0.00000 0.03037 0.02998 1.94061 A3 1.91063 0.00483 0.00000 0.03037 0.02998 1.94061 A4 1.91063 0.00101 0.00000 -0.00590 -0.00555 1.90508 A5 1.91063 0.00101 0.00000 -0.00590 -0.00555 1.90508 A6 1.91063 -0.00284 0.00000 -0.00992 -0.01069 1.89994 A7 1.91063 -0.00007 0.00000 -0.00110 -0.00110 1.90953 A8 1.91063 0.00289 0.00000 0.01705 0.01695 1.92758 A9 1.91063 0.00289 0.00000 0.01705 0.01695 1.92758 A10 1.91063 -0.00152 0.00000 -0.00949 -0.00949 1.90114 A11 1.91063 -0.00152 0.00000 -0.00949 -0.00949 1.90114 A12 1.91063 -0.00268 0.00000 -0.01402 -0.01420 1.89643 A13 1.91063 -0.00151 0.00000 -0.00574 -0.00574 1.90489 A14 1.91063 -0.01134 0.00000 -0.06970 -0.06974 1.84090 A15 1.91063 0.00350 0.00000 0.02232 0.02203 1.93266 A16 1.91063 0.00350 0.00000 0.02232 0.02203 1.93266 A17 1.91063 0.00220 0.00000 0.00852 0.00849 1.91912 A18 1.91063 0.00220 0.00000 0.00852 0.00849 1.91912 A19 1.91063 -0.00007 0.00000 0.00803 0.00751 1.91815 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04720 -0.00013 0.00000 -0.00186 -0.00191 -1.04910 D3 1.04720 0.00013 0.00000 0.00186 0.00191 1.04910 D4 -1.04720 -0.00121 0.00000 -0.01252 -0.01284 -1.06004 D5 1.04720 -0.00134 0.00000 -0.01438 -0.01475 1.03245 D6 3.14159 -0.00108 0.00000 -0.01067 -0.01094 3.13065 D7 1.04720 0.00121 0.00000 0.01252 0.01284 1.06004 D8 3.14159 0.00108 0.00000 0.01067 0.01094 -3.13065 D9 -1.04720 0.00134 0.00000 0.01438 0.01475 -1.03245 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.04720 -0.00112 0.00000 -0.00969 -0.00984 1.03735 D12 -1.04720 0.00112 0.00000 0.00969 0.00984 -1.03735 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -1.04720 -0.00210 0.00000 -0.01858 -0.01896 -1.06616 D15 1.04720 0.00210 0.00000 0.01858 0.01896 1.06616 Item Value Threshold Converged? Maximum Force 0.042287 0.000450 NO RMS Force 0.009535 0.000300 NO Maximum Displacement 0.286812 0.001800 NO RMS Displacement 0.069666 0.001200 NO Predicted change in Energy=-6.866699D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.001208 -0.000000 -0.033906 2 6 0 -0.037856 0.000000 1.487557 3 1 0 0.985147 -0.000000 1.877771 4 1 0 -0.558331 0.888700 1.856399 5 1 0 -0.558331 -0.888700 1.856399 6 8 0 -1.358055 0.000000 -0.494576 7 6 0 -1.368568 -0.000000 -1.928116 8 1 0 -2.422313 0.000000 -2.211559 9 1 0 -0.875154 0.898496 -2.320287 10 1 0 -0.875154 -0.898496 -2.320287 11 1 0 0.512000 0.893663 -0.418031 12 1 0 0.512000 -0.893663 -0.418031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.521964 0.000000 3 H 2.150034 1.094899 0.000000 4 H 2.162436 1.093950 1.781171 0.000000 5 H 2.162436 1.093950 1.781171 1.777401 0.000000 6 O 1.435205 2.381549 3.334461 2.637505 2.637505 7 C 2.337588 3.665735 4.474903 3.970998 3.970998 8 H 3.258163 4.401033 5.322914 4.562072 4.562072 9 H 2.608226 4.001004 4.678858 4.188697 4.554026 10 H 2.608226 4.001004 4.678858 4.554026 4.188697 11 H 1.098678 2.175371 2.508628 2.513696 3.081471 12 H 1.098678 2.175371 2.508628 3.081471 2.513696 6 7 8 9 10 6 O 0.000000 7 C 1.433578 0.000000 8 H 2.020068 1.091200 0.000000 9 H 2.091342 1.097521 1.792434 0.000000 10 H 2.091342 1.097521 1.792434 1.796992 0.000000 11 H 2.074029 2.572066 3.553247 2.354314 2.958818 12 H 2.074029 2.572066 3.553247 2.958818 2.354314 11 12 11 H 0.000000 12 H 1.787326 0.000000 Stoichiometry C3H8O Framework group CS[SG(C3H2O),X(H6)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.703157 0.000000 2 6 0 1.452003 1.159297 0.000000 3 1 0 1.489607 2.253550 0.000000 4 1 0 1.969620 0.786455 0.888700 5 1 0 1.969620 0.786455 -0.888700 6 8 0 0.004723 -0.732040 0.000000 7 6 0 -1.348034 -1.206586 0.000000 8 1 0 -1.274667 -2.295317 0.000000 9 1 0 -1.878951 -0.866904 0.898496 10 1 0 -1.878951 -0.866904 -0.898496 11 1 0 -0.528936 1.061887 0.893663 12 1 0 -0.528936 1.061887 -0.893663 --------------------------------------------------------------------- Rotational constants (GHZ): 27.3067900 4.1722890 3.8882154 Standard basis: 6-31G(d) (6D, 7F) There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.0664130752 Hartrees. NAtoms= 12 NActive= 12 NUniq= 9 SFac= 1.78D+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= 76 RedAO= T EigKep= 5.45D-03 NBF= 54 22 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 54 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134268/Gau-1821443.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.812822 0.000000 0.000000 0.582512 Ang= 71.25 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') 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=6507669. 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) = -194.343044476 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0095 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 -0.018179099 -0.000000000 0.006251445 2 6 0.004436979 0.000000000 -0.003225520 3 1 -0.000003515 -0.000000000 0.002484018 4 1 -0.000040289 0.000074431 0.000216598 5 1 -0.000040289 -0.000074431 0.000216598 6 8 0.013823174 -0.000000000 -0.013124834 7 6 -0.008166882 -0.000000000 0.017634574 8 1 -0.000291300 0.000000000 -0.003881317 9 1 0.000834816 0.000541084 -0.002830866 10 1 0.000834816 -0.000541084 -0.002830866 11 1 0.003395794 0.000608216 -0.000454915 12 1 0.003395794 -0.000608216 -0.000454915 ------------------------------------------------------------------- Cartesian Forces: Max 0.018179099 RMS 0.005783886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015029453 RMS 0.003128604 Search for a local minimum. Step number 2 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.42D-03 DEPred=-6.87D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 5.0454D-01 6.3976D-01 Trust test= 1.08D+00 RLast= 2.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.00369 0.05182 0.05551 Eigenvalues --- 0.05646 0.05655 0.09872 0.10356 0.10974 Eigenvalues --- 0.13441 0.15153 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16957 0.21040 0.22472 0.28648 Eigenvalues --- 0.32137 0.34141 0.34766 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.35993 RFO step: Lambda=-2.29723520D-03 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.07073. Iteration 1 RMS(Cart)= 0.02942023 RMS(Int)= 0.00060762 Iteration 2 RMS(Cart)= 0.00094946 RMS(Int)= 0.00012109 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00012109 ClnCor: largest displacement from symmetrization is 4.94D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87610 -0.00042 -0.00241 -0.00478 -0.00719 2.86890 R2 2.71214 -0.00504 -0.00866 -0.02835 -0.03701 2.67513 R3 2.07620 0.00223 0.00116 0.00841 0.00957 2.08577 R4 2.07620 0.00223 0.00116 0.00841 0.00957 2.08577 R5 2.06906 0.00088 0.00065 0.00360 0.00425 2.07331 R6 2.06727 0.00015 0.00053 0.00119 0.00172 2.06899 R7 2.06727 0.00015 0.00053 0.00119 0.00172 2.06899 R8 2.70907 -0.00804 -0.00888 -0.03848 -0.04736 2.66171 R9 2.06207 0.00129 0.00016 0.00416 0.00432 2.06639 R10 2.07401 0.00183 0.00101 0.00697 0.00797 2.08199 R11 2.07401 0.00183 0.00101 0.00697 0.00797 2.08199 A1 1.87189 0.00372 -0.00274 0.02241 0.01960 1.89148 A2 1.94061 -0.00143 0.00212 -0.00999 -0.00817 1.93244 A3 1.94061 -0.00143 0.00212 -0.00999 -0.00817 1.93244 A4 1.90508 -0.00002 -0.00039 0.01355 0.01318 1.91826 A5 1.90508 -0.00002 -0.00039 0.01355 0.01318 1.91826 A6 1.89994 -0.00073 -0.00076 -0.02773 -0.02880 1.87114 A7 1.90953 0.00345 -0.00008 0.02518 0.02504 1.93457 A8 1.92758 -0.00037 0.00120 -0.00234 -0.00119 1.92640 A9 1.92758 -0.00037 0.00120 -0.00234 -0.00119 1.92640 A10 1.90114 -0.00132 -0.00067 -0.00700 -0.00773 1.89342 A11 1.90114 -0.00132 -0.00067 -0.00700 -0.00773 1.89342 A12 1.89643 -0.00013 -0.00100 -0.00691 -0.00794 1.88850 A13 1.90489 0.01503 -0.00041 0.06317 0.06276 1.96765 A14 1.84090 0.00493 -0.00493 0.02892 0.02377 1.86467 A15 1.93266 0.00193 0.00156 0.01331 0.01470 1.94736 A16 1.93266 0.00193 0.00156 0.01331 0.01470 1.94736 A17 1.91912 -0.00269 0.00060 -0.01484 -0.01445 1.90467 A18 1.91912 -0.00269 0.00060 -0.01484 -0.01445 1.90467 A19 1.91815 -0.00318 0.00053 -0.02421 -0.02381 1.89434 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04910 0.00032 -0.00013 0.00583 0.00571 -1.04340 D3 1.04910 -0.00032 0.00013 -0.00583 -0.00571 1.04340 D4 -1.06004 0.00146 -0.00091 0.02461 0.02358 -1.03646 D5 1.03245 0.00177 -0.00104 0.03044 0.02929 1.06174 D6 3.13065 0.00114 -0.00077 0.01878 0.01788 -3.13466 D7 1.06004 -0.00146 0.00091 -0.02461 -0.02358 1.03646 D8 -3.13065 -0.00114 0.00077 -0.01878 -0.01788 3.13466 D9 -1.03245 -0.00177 0.00104 -0.03044 -0.02929 -1.06174 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.03735 -0.00046 -0.00070 -0.00882 -0.00968 1.02768 D12 -1.03735 0.00046 0.00070 0.00882 0.00968 -1.02768 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -1.06616 0.00070 -0.00134 0.00625 0.00498 -1.06117 D15 1.06616 -0.00070 0.00134 -0.00625 -0.00498 1.06117 Item Value Threshold Converged? Maximum Force 0.015029 0.000450 NO RMS Force 0.003129 0.000300 NO Maximum Displacement 0.072550 0.001800 NO RMS Displacement 0.029133 0.001200 NO Predicted change in Energy=-1.219170D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.009069 0.000000 -0.028904 2 6 0 -0.038734 0.000000 1.488500 3 1 0 0.973815 0.000000 1.910964 4 1 0 -0.567038 0.886900 1.853225 5 1 0 -0.567038 -0.886900 1.853225 6 8 0 -1.319663 -0.000000 -0.517216 7 6 0 -1.382567 -0.000000 -1.924329 8 1 0 -2.442276 -0.000000 -2.194009 9 1 0 -0.901337 0.894354 -2.351387 10 1 0 -0.901337 -0.894354 -2.351387 11 1 0 0.546850 0.888445 -0.402675 12 1 0 0.546850 -0.888445 -0.402675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518157 0.000000 3 H 2.166524 1.097148 0.000000 4 H 2.158912 1.094861 1.778807 0.000000 5 H 2.158912 1.094861 1.778807 1.773800 0.000000 6 O 1.415620 2.379848 3.340076 2.640460 2.640460 7 C 2.351444 3.667873 4.501335 3.965047 3.965047 8 H 3.270592 4.397487 5.340458 4.547881 4.547881 9 H 2.650025 4.035924 4.741698 4.217887 4.578579 10 H 2.650025 4.035924 4.741698 4.578579 4.217887 11 H 1.103742 2.169974 2.514868 2.515916 3.079234 12 H 1.103742 2.169974 2.514868 3.079234 2.515916 6 7 8 9 10 6 O 0.000000 7 C 1.408518 0.000000 8 H 2.017894 1.093485 0.000000 9 H 2.083038 1.101740 1.788611 0.000000 10 H 2.083038 1.101740 1.788611 1.788708 0.000000 11 H 2.070344 2.612933 3.596260 2.427912 3.012158 12 H 2.070344 2.612933 3.596260 3.012158 2.427912 11 12 11 H 0.000000 12 H 1.776890 0.000000 Stoichiometry C3H8O Framework group CS[SG(C3H2O),X(H6)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.706800 0.000000 2 6 0 1.446196 1.168662 -0.000000 3 1 0 1.506126 2.264172 -0.000000 4 1 0 1.966458 0.792555 0.886900 5 1 0 1.966458 0.792555 -0.886900 6 8 0 -0.016368 -0.708725 -0.000000 7 6 0 -1.321625 -1.238089 0.000000 8 1 0 -1.221795 -2.327008 0.000000 9 1 0 -1.884912 -0.927174 0.894354 10 1 0 -1.884912 -0.927174 -0.894354 11 1 0 -0.531953 1.088819 0.888445 12 1 0 -0.531953 1.088819 -0.888445 --------------------------------------------------------------------- Rotational constants (GHZ): 28.1716974 4.1499124 3.8832787 Standard basis: 6-31G(d) (6D, 7F) There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.4495331473 Hartrees. NAtoms= 12 NActive= 12 NUniq= 9 SFac= 1.78D+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= 76 RedAO= T EigKep= 5.41D-03 NBF= 54 22 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 54 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134268/Gau-1821443.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999988 -0.000000 -0.000000 -0.004912 Ang= -0.56 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A') (A') (A') 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=6507669. 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) = -194.344264058 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0094 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 -0.000428518 0.000000000 -0.000631405 2 6 0.000730836 0.000000000 0.001470876 3 1 -0.000794456 -0.000000000 -0.000745738 4 1 -0.000001819 -0.000047252 0.000091802 5 1 -0.000001819 0.000047252 0.000091802 6 8 -0.000641888 -0.000000000 0.001310489 7 6 -0.001125616 -0.000000000 0.001425291 8 1 0.000299619 0.000000000 -0.001051918 9 1 0.000178534 0.000089598 -0.001047059 10 1 0.000178534 -0.000089598 -0.001047059 11 1 0.000803296 0.000007943 0.000066460 12 1 0.000803296 -0.000007943 0.000066460 ------------------------------------------------------------------- Cartesian Forces: Max 0.001470876 RMS 0.000638677 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001739448 RMS 0.000578210 Search for a local minimum. Step number 3 out of a maximum of 55 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= -1.22D-03 DEPred=-1.22D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 8.4853D-01 3.8200D-01 Trust test= 1.00D+00 RLast= 1.27D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00369 0.00369 0.04998 0.05490 Eigenvalues --- 0.05503 0.05594 0.09708 0.10137 0.11024 Eigenvalues --- 0.13550 0.14426 0.16000 0.16000 0.16000 Eigenvalues --- 0.16179 0.16700 0.22260 0.24199 0.28616 Eigenvalues --- 0.32321 0.34015 0.34758 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34967 0.36030 RFO step: Lambda=-6.85913429D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.02431. Iteration 1 RMS(Cart)= 0.00494590 RMS(Int)= 0.00001542 Iteration 2 RMS(Cart)= 0.00001098 RMS(Int)= 0.00000974 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000974 ClnCor: largest displacement from symmetrization is 2.44D-10 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86890 0.00091 -0.00017 0.00275 0.00258 2.87148 R2 2.67513 0.00119 -0.00090 0.00253 0.00163 2.67677 R3 2.08577 0.00038 0.00023 0.00107 0.00130 2.08707 R4 2.08577 0.00038 0.00023 0.00107 0.00130 2.08707 R5 2.07331 -0.00102 0.00010 -0.00287 -0.00277 2.07054 R6 2.06899 -0.00001 0.00004 0.00006 0.00011 2.06909 R7 2.06899 -0.00001 0.00004 0.00006 0.00011 2.06909 R8 2.66171 0.00174 -0.00115 0.00451 0.00336 2.66507 R9 2.06639 -0.00003 0.00010 -0.00018 -0.00008 2.06631 R10 2.08199 0.00056 0.00019 0.00159 0.00179 2.08377 R11 2.08199 0.00056 0.00019 0.00159 0.00179 2.08377 A1 1.89148 0.00002 0.00048 0.00010 0.00058 1.89206 A2 1.93244 -0.00025 -0.00020 -0.00190 -0.00211 1.93033 A3 1.93244 -0.00025 -0.00020 -0.00190 -0.00211 1.93033 A4 1.91826 0.00036 0.00032 0.00413 0.00445 1.92271 A5 1.91826 0.00036 0.00032 0.00413 0.00445 1.92271 A6 1.87114 -0.00023 -0.00070 -0.00446 -0.00518 1.86596 A7 1.93457 -0.00063 0.00061 -0.00522 -0.00461 1.92996 A8 1.92640 0.00022 -0.00003 0.00201 0.00198 1.92838 A9 1.92640 0.00022 -0.00003 0.00201 0.00198 1.92838 A10 1.89342 0.00016 -0.00019 0.00058 0.00039 1.89381 A11 1.89342 0.00016 -0.00019 0.00058 0.00039 1.89381 A12 1.88850 -0.00013 -0.00019 0.00012 -0.00008 1.88842 A13 1.96765 0.00040 0.00153 -0.00054 0.00099 1.96864 A14 1.86467 0.00132 0.00058 0.00641 0.00696 1.87163 A15 1.94736 0.00081 0.00036 0.00479 0.00512 1.95248 A16 1.94736 0.00081 0.00036 0.00479 0.00512 1.95248 A17 1.90467 -0.00092 -0.00035 -0.00465 -0.00503 1.89964 A18 1.90467 -0.00092 -0.00035 -0.00465 -0.00503 1.89964 A19 1.89434 -0.00114 -0.00058 -0.00688 -0.00748 1.88686 D1 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D2 -1.04340 -0.00006 0.00014 -0.00136 -0.00122 -1.04462 D3 1.04340 0.00006 -0.00014 0.00136 0.00122 1.04462 D4 -1.03646 0.00030 0.00057 0.00399 0.00456 -1.03190 D5 1.06174 0.00024 0.00071 0.00263 0.00334 1.06507 D6 -3.13466 0.00036 0.00043 0.00535 0.00578 -3.12888 D7 1.03646 -0.00030 -0.00057 -0.00399 -0.00456 1.03190 D8 3.13466 -0.00036 -0.00043 -0.00535 -0.00578 3.12888 D9 -1.06174 -0.00024 -0.00071 -0.00263 -0.00334 -1.06507 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 1.02768 0.00008 -0.00024 -0.00025 -0.00048 1.02719 D12 -1.02768 -0.00008 0.00024 0.00025 0.00048 -1.02719 D13 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D14 -1.06117 0.00016 0.00012 0.00104 0.00118 -1.06000 D15 1.06117 -0.00016 -0.00012 -0.00104 -0.00118 1.06000 Item Value Threshold Converged? Maximum Force 0.001739 0.000450 NO RMS Force 0.000578 0.000300 NO Maximum Displacement 0.013439 0.001800 NO RMS Displacement 0.004945 0.001200 NO Predicted change in Energy=-3.498778D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008389 -0.000000 -0.027251 2 6 0 -0.038852 0.000000 1.491536 3 1 0 0.974448 -0.000000 1.908363 4 1 0 -0.565638 0.886921 1.858566 5 1 0 -0.565638 -0.886921 1.858566 6 8 0 -1.321067 0.000000 -0.516100 7 6 0 -1.385186 0.000000 -1.924936 8 1 0 -2.443174 0.000000 -2.201121 9 1 0 -0.904095 0.892709 -2.357993 10 1 0 -0.904095 -0.892709 -2.357993 11 1 0 0.550751 0.887298 -0.399152 12 1 0 0.550751 -0.887298 -0.399152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519522 0.000000 3 H 2.163301 1.095683 0.000000 4 H 2.161583 1.094917 1.777912 0.000000 5 H 2.161583 1.094917 1.777912 1.773841 0.000000 6 O 1.416484 2.382158 3.338774 2.645059 2.645059 7 C 2.354412 3.672179 4.501339 3.971545 3.971545 8 H 3.276564 4.406414 5.344904 4.559915 4.559915 9 H 2.657426 4.045299 4.746330 4.230124 4.589226 10 H 2.657426 4.045299 4.746330 4.589226 4.230124 11 H 1.104430 2.170169 2.508275 2.518654 3.080823 12 H 1.104430 2.170169 2.508275 3.080823 2.518654 6 7 8 9 10 6 O 0.000000 7 C 1.410294 0.000000 8 H 2.024456 1.093443 0.000000 9 H 2.088866 1.102685 1.786141 0.000000 10 H 2.088866 1.102685 1.786141 1.785417 0.000000 11 H 2.074772 2.619764 3.605271 2.440013 3.020274 12 H 2.074772 2.619764 3.605271 3.020274 2.440013 11 12 11 H 0.000000 12 H 1.774595 0.000000 Stoichiometry C3H8O Framework group CS[SG(C3H2O),X(H6)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.707180 -0.000000 2 6 0 1.446828 1.171546 -0.000000 3 1 0 1.500051 2.265936 -0.000000 4 1 0 1.969144 0.798184 0.886921 5 1 0 1.969144 0.798184 -0.886921 6 8 0 -0.015153 -0.709223 0.000000 7 6 0 -1.321073 -1.241672 0.000000 8 1 0 -1.226811 -2.331044 0.000000 9 1 0 -1.890290 -0.933487 0.892709 10 1 0 -1.890290 -0.933487 -0.892709 11 1 0 -0.532126 1.093586 0.887298 12 1 0 -0.532126 1.093586 -0.887298 --------------------------------------------------------------------- Rotational constants (GHZ): 28.1517553 4.1389661 3.8727237 Standard basis: 6-31G(d) (6D, 7F) There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3134302427 Hartrees. NAtoms= 12 NActive= 12 NUniq= 9 SFac= 1.78D+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= 76 RedAO= T EigKep= 5.44D-03 NBF= 54 22 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 54 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134268/Gau-1821443.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000585 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=6507669. 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) = -194.344298421 A.U. after 8 cycles NFock= 8 Conv=0.77D-08 -V/T= 2.0094 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 -0.000026822 -0.000000000 -0.000186228 2 6 0.000090375 -0.000000000 0.000441730 3 1 0.000000949 -0.000000000 -0.000112065 4 1 0.000008046 -0.000046413 -0.000069636 5 1 0.000008046 0.000046413 -0.000069636 6 8 -0.000007707 -0.000000000 -0.000544827 7 6 -0.000122233 0.000000000 0.000379752 8 1 0.000009415 0.000000000 -0.000021902 9 1 0.000051710 0.000030287 0.000043075 10 1 0.000051710 -0.000030287 0.000043075 11 1 -0.000031745 -0.000018207 0.000048332 12 1 -0.000031745 0.000018207 0.000048332 ------------------------------------------------------------------- Cartesian Forces: Max 0.000544827 RMS 0.000143396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443584 RMS 0.000099774 Search for a local minimum. Step number 4 out of a maximum of 55 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= -3.44D-05 DEPred=-3.50D-05 R= 9.82D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 8.4853D-01 6.6282D-02 Trust test= 9.82D-01 RLast= 2.21D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00369 0.00369 0.04984 0.05361 Eigenvalues --- 0.05513 0.05578 0.09573 0.10067 0.10938 Eigenvalues --- 0.13555 0.14570 0.15786 0.16000 0.16000 Eigenvalues --- 0.16002 0.16711 0.22294 0.24647 0.28290 Eigenvalues --- 0.32710 0.34297 0.34711 0.34798 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35186 0.38057 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.82489333D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04079 -0.04079 Iteration 1 RMS(Cart)= 0.00116998 RMS(Int)= 0.00000092 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 3.87D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87148 0.00019 0.00011 0.00059 0.00070 2.87218 R2 2.67677 0.00005 0.00007 0.00003 0.00010 2.67686 R3 2.08707 -0.00005 0.00005 -0.00013 -0.00007 2.08700 R4 2.08707 -0.00005 0.00005 -0.00013 -0.00007 2.08700 R5 2.07054 -0.00004 -0.00011 -0.00008 -0.00019 2.07035 R6 2.06909 -0.00006 0.00000 -0.00018 -0.00018 2.06892 R7 2.06909 -0.00006 0.00000 -0.00018 -0.00018 2.06892 R8 2.66507 -0.00044 0.00014 -0.00151 -0.00137 2.66370 R9 2.06631 -0.00000 -0.00000 -0.00000 -0.00001 2.06630 R10 2.08377 0.00003 0.00007 0.00008 0.00016 2.08393 R11 2.08377 0.00003 0.00007 0.00008 0.00016 2.08393 A1 1.89206 0.00028 0.00002 0.00130 0.00132 1.89338 A2 1.93033 -0.00009 -0.00009 -0.00049 -0.00057 1.92976 A3 1.93033 -0.00009 -0.00009 -0.00049 -0.00057 1.92976 A4 1.92271 -0.00008 0.00018 -0.00023 -0.00005 1.92266 A5 1.92271 -0.00008 0.00018 -0.00023 -0.00005 1.92266 A6 1.86596 0.00006 -0.00021 0.00009 -0.00012 1.86585 A7 1.92996 -0.00013 -0.00019 -0.00072 -0.00091 1.92905 A8 1.92838 -0.00004 0.00008 -0.00025 -0.00017 1.92821 A9 1.92838 -0.00004 0.00008 -0.00025 -0.00017 1.92821 A10 1.89381 0.00009 0.00002 0.00051 0.00053 1.89433 A11 1.89381 0.00009 0.00002 0.00051 0.00053 1.89433 A12 1.88842 0.00004 -0.00000 0.00024 0.00024 1.88866 A13 1.96864 -0.00013 0.00004 -0.00047 -0.00043 1.96821 A14 1.87163 0.00009 0.00028 0.00057 0.00086 1.87248 A15 1.95248 -0.00009 0.00021 -0.00067 -0.00046 1.95202 A16 1.95248 -0.00009 0.00021 -0.00067 -0.00046 1.95202 A17 1.89964 0.00004 -0.00021 0.00040 0.00020 1.89984 A18 1.89964 0.00004 -0.00021 0.00040 0.00020 1.89984 A19 1.88686 0.00003 -0.00030 0.00002 -0.00029 1.88657 D1 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D2 -1.04462 -0.00000 -0.00005 0.00001 -0.00004 -1.04466 D3 1.04462 0.00000 0.00005 -0.00001 0.00004 1.04466 D4 -1.03190 0.00002 0.00019 0.00025 0.00043 -1.03147 D5 1.06507 0.00002 0.00014 0.00026 0.00039 1.06546 D6 -3.12888 0.00002 0.00024 0.00024 0.00047 -3.12841 D7 1.03190 -0.00002 -0.00019 -0.00025 -0.00043 1.03147 D8 3.12888 -0.00002 -0.00024 -0.00024 -0.00047 3.12841 D9 -1.06507 -0.00002 -0.00014 -0.00026 -0.00039 -1.06546 D10 3.14159 -0.00000 -0.00000 -0.00000 0.00000 3.14159 D11 1.02719 -0.00001 -0.00002 -0.00008 -0.00010 1.02709 D12 -1.02719 0.00001 0.00002 0.00008 0.00010 -1.02709 D13 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D14 -1.06000 0.00005 0.00005 0.00047 0.00052 -1.05948 D15 1.06000 -0.00005 -0.00005 -0.00047 -0.00052 1.05948 Item Value Threshold Converged? Maximum Force 0.000444 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.003004 0.001800 NO RMS Displacement 0.001170 0.001200 YES Predicted change in Energy=-9.123797D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007136 -0.000000 -0.027307 2 6 0 -0.038640 0.000000 1.491895 3 1 0 0.975347 -0.000000 1.906778 4 1 0 -0.565016 0.886923 1.859233 5 1 0 -0.565016 -0.886923 1.859233 6 8 0 -1.322199 0.000000 -0.516636 7 6 0 -1.385189 0.000000 -1.924796 8 1 0 -2.442721 0.000000 -2.202711 9 1 0 -0.903151 0.892681 -2.357063 10 1 0 -0.903151 -0.892681 -2.357063 11 1 0 0.549597 0.887228 -0.399116 12 1 0 0.549597 -0.887228 -0.399116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519891 0.000000 3 H 2.162895 1.095581 0.000000 4 H 2.161717 1.094824 1.778091 0.000000 5 H 2.161717 1.094824 1.778091 1.773845 0.000000 6 O 1.416536 2.383636 3.339409 2.646642 2.646642 7 C 2.353515 3.672461 4.500343 3.972177 3.972177 8 H 3.276306 4.407915 5.345192 4.561995 4.561995 9 H 2.655799 4.044594 4.744046 4.229837 4.588952 10 H 2.655799 4.044594 4.744046 4.588952 4.229837 11 H 1.104391 2.170050 2.507106 2.518432 3.080602 12 H 1.104391 2.170050 2.507106 3.080602 2.518432 6 7 8 9 10 6 O 0.000000 7 C 1.409568 0.000000 8 H 2.024455 1.093439 0.000000 9 H 2.087979 1.102767 1.786332 0.000000 10 H 2.087979 1.102767 1.786332 1.785363 0.000000 11 H 2.074754 2.618830 3.604732 2.438045 3.018627 12 H 2.074754 2.618830 3.604732 3.018627 2.438045 11 12 11 H 0.000000 12 H 1.774455 0.000000 Stoichiometry C3H8O Framework group CS[SG(C3H2O),X(H6)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.706360 -0.000000 2 6 0 1.446542 1.172820 -0.000000 3 1 0 1.497269 2.267226 -0.000000 4 1 0 1.969160 0.800155 0.886923 5 1 0 1.969160 0.800155 -0.886923 6 8 0 -0.015084 -0.710095 0.000000 7 6 0 -1.320534 -1.241773 0.000000 8 1 0 -1.227622 -2.331258 0.000000 9 1 0 -1.889448 -0.932656 0.892681 10 1 0 -1.889448 -0.932656 -0.892681 11 1 0 -0.532225 1.092679 0.887228 12 1 0 -0.532225 1.092679 -0.887228 --------------------------------------------------------------------- Rotational constants (GHZ): 28.1635384 4.1383605 3.8723961 Standard basis: 6-31G(d) (6D, 7F) There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3185915762 Hartrees. NAtoms= 12 NActive= 12 NUniq= 9 SFac= 1.78D+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= 76 RedAO= T EigKep= 5.44D-03 NBF= 54 22 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 54 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134268/Gau-1821443.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000195 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=6507669. 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) = -194.344299324 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0094 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 0.000030477 0.000000000 -0.000032934 2 6 -0.000040212 -0.000000000 0.000064238 3 1 0.000022361 -0.000000000 -0.000035113 4 1 0.000000877 -0.000005773 -0.000012634 5 1 0.000000877 0.000005773 -0.000012634 6 8 0.000034555 -0.000000000 0.000058976 7 6 0.000037296 -0.000000000 -0.000018363 8 1 -0.000000849 -0.000000000 0.000008615 9 1 -0.000003765 0.000008193 -0.000020515 10 1 -0.000003765 -0.000008193 -0.000020515 11 1 -0.000038926 0.000005941 0.000010441 12 1 -0.000038926 -0.000005941 0.000010441 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064238 RMS 0.000023965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061526 RMS 0.000020403 Search for a local minimum. Step number 5 out of a maximum of 55 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= -9.03D-07 DEPred=-9.12D-07 R= 9.90D-01 Trust test= 9.90D-01 RLast= 3.10D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.00369 0.00369 0.04977 0.05507 Eigenvalues --- 0.05519 0.05708 0.09850 0.10063 0.10897 Eigenvalues --- 0.13448 0.13561 0.15023 0.16000 0.16000 Eigenvalues --- 0.16067 0.17040 0.21333 0.24393 0.28236 Eigenvalues --- 0.34211 0.34474 0.34666 0.34811 0.34813 Eigenvalues --- 0.34813 0.34813 0.35026 0.36246 0.38580 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.04632667D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.01723 -0.02482 0.00759 Iteration 1 RMS(Cart)= 0.00023876 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.40D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87218 0.00000 -0.00001 0.00007 0.00006 2.87224 R2 2.67686 -0.00006 -0.00001 -0.00013 -0.00014 2.67672 R3 2.08700 -0.00002 -0.00001 -0.00005 -0.00006 2.08694 R4 2.08700 -0.00002 -0.00001 -0.00005 -0.00006 2.08694 R5 2.07035 0.00001 0.00002 -0.00001 0.00001 2.07036 R6 2.06892 -0.00001 -0.00000 -0.00004 -0.00004 2.06888 R7 2.06892 -0.00001 -0.00000 -0.00004 -0.00004 2.06888 R8 2.66370 0.00005 -0.00005 0.00016 0.00011 2.66381 R9 2.06630 -0.00000 0.00000 -0.00000 -0.00000 2.06630 R10 2.08393 0.00001 -0.00001 0.00005 0.00004 2.08397 R11 2.08393 0.00001 -0.00001 0.00005 0.00004 2.08397 A1 1.89338 0.00003 0.00002 0.00016 0.00018 1.89356 A2 1.92976 -0.00001 0.00001 -0.00006 -0.00005 1.92971 A3 1.92976 -0.00001 0.00001 -0.00006 -0.00005 1.92971 A4 1.92266 -0.00002 -0.00003 -0.00017 -0.00020 1.92246 A5 1.92266 -0.00002 -0.00003 -0.00017 -0.00020 1.92246 A6 1.86585 0.00002 0.00004 0.00028 0.00032 1.86616 A7 1.92905 -0.00006 0.00002 -0.00044 -0.00042 1.92863 A8 1.92821 -0.00000 -0.00002 0.00000 -0.00002 1.92819 A9 1.92821 -0.00000 -0.00002 0.00000 -0.00002 1.92819 A10 1.89433 0.00003 0.00001 0.00017 0.00017 1.89451 A11 1.89433 0.00003 0.00001 0.00017 0.00017 1.89451 A12 1.88866 0.00001 0.00000 0.00012 0.00012 1.88879 A13 1.96821 -0.00002 -0.00001 -0.00005 -0.00007 1.96814 A14 1.87248 -0.00003 -0.00004 -0.00008 -0.00012 1.87236 A15 1.95202 0.00003 -0.00005 0.00019 0.00015 1.95217 A16 1.95202 0.00003 -0.00005 0.00019 0.00015 1.95217 A17 1.89984 -0.00001 0.00004 -0.00013 -0.00008 1.89975 A18 1.89984 -0.00001 0.00004 -0.00013 -0.00008 1.89975 A19 1.88657 -0.00001 0.00005 -0.00007 -0.00002 1.88656 D1 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04466 -0.00000 0.00001 -0.00007 -0.00007 -1.04472 D3 1.04466 0.00000 -0.00001 0.00007 0.00007 1.04472 D4 -1.03147 -0.00001 -0.00003 -0.00014 -0.00017 -1.03164 D5 1.06546 -0.00001 -0.00002 -0.00021 -0.00023 1.06523 D6 -3.12841 -0.00001 -0.00004 -0.00007 -0.00010 -3.12851 D7 1.03147 0.00001 0.00003 0.00014 0.00017 1.03164 D8 3.12841 0.00001 0.00004 0.00007 0.00010 3.12851 D9 -1.06546 0.00001 0.00002 0.00021 0.00023 -1.06523 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.02709 0.00000 0.00000 0.00007 0.00007 1.02716 D12 -1.02709 -0.00000 -0.00000 -0.00007 -0.00007 -1.02716 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.05948 -0.00001 -0.00000 -0.00009 -0.00009 -1.05957 D15 1.05948 0.00001 0.00000 0.00009 0.00009 1.05957 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000740 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-5.231627D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5199 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4165 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.1044 -DE/DX = 0.0 ! ! R4 R(1,12) 1.1044 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0956 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0948 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4096 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0934 -DE/DX = 0.0 ! ! R10 R(7,9) 1.1028 -DE/DX = 0.0 ! ! R11 R(7,10) 1.1028 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.4828 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.5672 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.5672 -DE/DX = 0.0 ! ! A4 A(6,1,11) 110.1605 -DE/DX = 0.0 ! ! A5 A(6,1,12) 110.1605 -DE/DX = 0.0 ! ! A6 A(11,1,12) 106.9051 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.5265 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 110.4782 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.4782 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.5372 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5372 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2124 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.77 -DE/DX = 0.0 ! ! A14 A(6,7,8) 107.2854 -DE/DX = 0.0 ! ! A15 A(6,7,9) 111.8426 -DE/DX = 0.0 ! ! A16 A(6,7,10) 111.8426 -DE/DX = 0.0 ! ! A17 A(8,7,9) 108.8525 -DE/DX = 0.0 ! ! A18 A(8,7,10) 108.8525 -DE/DX = 0.0 ! ! A19 A(9,7,10) 108.0926 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.8545 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.8545 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -59.0989 -DE/DX = 0.0 ! ! D5 D(11,1,2,4) 61.0466 -DE/DX = 0.0 ! ! D6 D(11,1,2,5) -179.2445 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) 59.0989 -DE/DX = 0.0 ! ! D8 D(12,1,2,4) 179.2445 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) -61.0466 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(11,1,6,7) 58.848 -DE/DX = 0.0 ! ! D12 D(12,1,6,7) -58.848 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,9) -60.7037 -DE/DX = 0.0 ! ! D15 D(1,6,7,10) 60.7037 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007136 -0.000000 -0.027307 2 6 0 -0.038640 0.000000 1.491895 3 1 0 0.975347 -0.000000 1.906778 4 1 0 -0.565016 0.886923 1.859233 5 1 0 -0.565016 -0.886923 1.859233 6 8 0 -1.322199 0.000000 -0.516636 7 6 0 -1.385189 0.000000 -1.924796 8 1 0 -2.442721 0.000000 -2.202711 9 1 0 -0.903151 0.892681 -2.357063 10 1 0 -0.903151 -0.892681 -2.357063 11 1 0 0.549597 0.887228 -0.399116 12 1 0 0.549597 -0.887228 -0.399116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519891 0.000000 3 H 2.162895 1.095581 0.000000 4 H 2.161717 1.094824 1.778091 0.000000 5 H 2.161717 1.094824 1.778091 1.773845 0.000000 6 O 1.416536 2.383636 3.339409 2.646642 2.646642 7 C 2.353515 3.672461 4.500343 3.972177 3.972177 8 H 3.276306 4.407915 5.345192 4.561995 4.561995 9 H 2.655799 4.044594 4.744046 4.229837 4.588952 10 H 2.655799 4.044594 4.744046 4.588952 4.229837 11 H 1.104391 2.170050 2.507106 2.518432 3.080602 12 H 1.104391 2.170050 2.507106 3.080602 2.518432 6 7 8 9 10 6 O 0.000000 7 C 1.409568 0.000000 8 H 2.024455 1.093439 0.000000 9 H 2.087979 1.102767 1.786332 0.000000 10 H 2.087979 1.102767 1.786332 1.785363 0.000000 11 H 2.074754 2.618830 3.604732 2.438045 3.018627 12 H 2.074754 2.618830 3.604732 3.018627 2.438045 11 12 11 H 0.000000 12 H 1.774455 0.000000 Stoichiometry C3H8O Framework group CS[SG(C3H2O),X(H6)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 0.706360 -0.000000 2 6 0 1.446542 1.172820 -0.000000 3 1 0 1.497269 2.267226 -0.000000 4 1 0 1.969160 0.800155 0.886923 5 1 0 1.969160 0.800155 -0.886923 6 8 0 -0.015084 -0.710095 0.000000 7 6 0 -1.320534 -1.241773 0.000000 8 1 0 -1.227622 -2.331258 0.000000 9 1 0 -1.889448 -0.932656 0.892681 10 1 0 -1.889448 -0.932656 -0.892681 11 1 0 -0.532225 1.092679 0.887228 12 1 0 -0.532225 1.092679 -0.887228 --------------------------------------------------------------------- Rotational constants (GHZ): 28.1635384 4.1383605 3.8723961 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14153 -10.22760 -10.22299 -10.17368 -1.02568 Alpha occ. eigenvalues -- -0.75704 -0.67029 -0.60215 -0.48311 -0.47605 Alpha occ. eigenvalues -- -0.44786 -0.41681 -0.38156 -0.35935 -0.35150 Alpha occ. eigenvalues -- -0.31224 -0.24984 Alpha virt. eigenvalues -- 0.09372 0.12178 0.14262 0.15194 0.16291 Alpha virt. eigenvalues -- 0.17679 0.18322 0.18466 0.20007 0.23870 Alpha virt. eigenvalues -- 0.25906 0.51062 0.52053 0.55387 0.56136 Alpha virt. eigenvalues -- 0.57619 0.60300 0.64543 0.69946 0.76054 Alpha virt. eigenvalues -- 0.82616 0.83421 0.86071 0.88941 0.89414 Alpha virt. eigenvalues -- 0.91452 0.92497 0.95241 0.98090 1.07189 Alpha virt. eigenvalues -- 1.12266 1.13114 1.35479 1.42375 1.44478 Alpha virt. eigenvalues -- 1.47416 1.49820 1.71879 1.72453 1.91638 Alpha virt. eigenvalues -- 1.91954 1.99303 2.06471 2.08538 2.09110 Alpha virt. eigenvalues -- 2.20738 2.20963 2.24687 2.29694 2.38147 Alpha virt. eigenvalues -- 2.47227 2.50767 2.63968 2.78675 2.94654 Alpha virt. eigenvalues -- 3.90231 4.17785 4.24205 4.41795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.793484 0.388215 -0.027448 -0.030845 -0.030845 0.250553 2 C 0.388215 5.077550 0.359566 0.374530 0.374530 -0.049102 3 H -0.027448 0.359566 0.579183 -0.027880 -0.027880 0.003029 4 H -0.030845 0.374530 -0.027880 0.556568 -0.031329 0.002053 5 H -0.030845 0.374530 -0.027880 -0.031329 0.556568 0.002053 6 O 0.250553 -0.049102 0.003029 0.002053 0.002053 8.180490 7 C -0.041884 0.005794 -0.000231 0.000008 0.000008 0.262064 8 H 0.006296 -0.000303 0.000003 0.000002 0.000002 -0.033884 9 H -0.009056 0.000020 0.000014 -0.000058 0.000042 -0.038601 10 H -0.009056 0.000020 0.000014 0.000042 -0.000058 -0.038601 11 H 0.357553 -0.039478 0.000085 -0.007100 0.005888 -0.042624 12 H 0.357553 -0.039478 0.000085 0.005888 -0.007100 -0.042624 7 8 9 10 11 12 1 C -0.041884 0.006296 -0.009056 -0.009056 0.357553 0.357553 2 C 0.005794 -0.000303 0.000020 0.000020 -0.039478 -0.039478 3 H -0.000231 0.000003 0.000014 0.000014 0.000085 0.000085 4 H 0.000008 0.000002 -0.000058 0.000042 -0.007100 0.005888 5 H 0.000008 0.000002 0.000042 -0.000058 0.005888 -0.007100 6 O 0.262064 -0.033884 -0.038601 -0.038601 -0.042624 -0.042624 7 C 4.872653 0.385358 0.359424 0.359424 -0.006399 -0.006399 8 H 0.385358 0.555114 -0.034404 -0.034404 -0.000164 -0.000164 9 H 0.359424 -0.034404 0.636423 -0.052606 0.014600 -0.002873 10 H 0.359424 -0.034404 -0.052606 0.636423 -0.002873 0.014600 11 H -0.006399 -0.000164 0.014600 -0.002873 0.666803 -0.062597 12 H -0.006399 -0.000164 -0.002873 0.014600 -0.062597 0.666803 Mulliken charges: 1 1 C -0.004522 2 C -0.451864 3 H 0.141459 4 H 0.158121 5 H 0.158121 6 O -0.454805 7 C -0.189821 8 H 0.156548 9 H 0.127075 10 H 0.127075 11 H 0.116306 12 H 0.116306 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228090 2 C 0.005837 6 O -0.454805 7 C 0.220878 Electronic spatial extent (au): = 369.7503 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9227 Y= 0.6780 Z= -0.0000 Tot= 1.1450 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2783 YY= -25.3950 ZZ= -26.4340 XY= 1.7496 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4242 YY= 0.3074 ZZ= -0.7316 XY= 1.7496 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8416 YYY= -5.4856 ZZZ= 0.0000 XYY= -2.2226 XXY= -2.6276 XXZ= 0.0000 XZZ= 0.1475 YZZ= -0.7204 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -232.8181 YYYY= -204.6199 ZZZZ= -46.7482 XXXY= -77.8722 XXXZ= 0.0000 YYYX= -72.6089 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -74.3127 XXZZ= -44.1847 YYZZ= -45.6885 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -26.4107 N-N= 1.333185915762D+02 E-N=-7.190598867138D+02 KE= 1.925302645212D+02 Symmetry A' KE= 1.819190313679D+02 Symmetry A" KE= 1.061123315333D+01 B after Tr= -0.033401 0.000000 0.002250 Rot= 0.999999 -0.000000 -0.001719 -0.000000 Ang= -0.20 deg. Final structure in terms of initial Z-matrix: C C,1,B1 H,2,B2,1,A1 H,2,B3,1,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 O,1,B5,2,A4,3,D3,0 C,6,B6,1,A5,2,D4,0 H,7,B7,6,A6,1,D5,0 H,7,B8,6,A7,1,D6,0 H,7,B9,6,A8,1,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.51989116 B2=1.09558091 B3=1.09482413 B4=1.09482413 B5=1.41653588 B6=1.4095684 B7=1.09343928 B8=1.10276749 B9=1.10276749 B10=1.10439059 B11=1.10439059 A1=110.52651682 A2=110.47816241 A3=110.47816241 A4=108.48281779 A5=112.76996248 A6=107.28541326 A7=111.84262882 A8=111.84262882 A9=110.56716248 A10=110.56716248 D1=120.14553601 D2=-120.14553601 D3=180. D4=180. D5=180. D6=-60.7036817 D7=60.7036817 D8=-59.09894952 D9=59.09894952 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C3H8O1\BESSELMAN\26-Apr-2024 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H8O methyl ethyl e ther\\0,1\C,0.0071356149,0.,-0.0273065153\C,-0.0386401882,0.,1.4918951 521\H,0.9753469287,0.,1.9067778504\H,-0.5650155974,0.8869225578,1.8592 331259\H,-0.5650155974,-0.8869225578,1.8592331259\O,-1.3221991152,0.,- 0.5166357187\C,-1.3851892484,0.,-1.92479598\H,-2.4427207371,0.,-2.2027 107157\H,-0.903150613,0.8926814283,-2.3570629879\H,-0.903150613,-0.892 6814283,-2.3570629879\H,0.5495966046,0.887227554,-0.3991155068\H,0.549 5966046,-0.887227554,-0.3991155068\\Version=ES64L-G16RevC.01\State=1-A '\HF=-194.3442993\RMSD=4.849e-09\RMSF=2.397e-05\Dipole=0.3730446,0.,-0 .2524971\Quadrupole=-0.5837408,-0.5439121,1.1276529,0.,0.9806237,0.\PG =CS [SG(C3H2O1),X(H6)]\\@ The archive entry for this job was punched. SIC AS THE CAWSE OF EWERY THING IS, SIC WILBE THE EFFECT. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 39.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 39.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 26 20:48:49 2024. 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-1704971/134268/Gau-1821443.chk" ------------------------ C3H8O methyl ethyl ether ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0071356149,0.,-0.0273065153 C,0,-0.0386401882,0.,1.4918951521 H,0,0.9753469287,0.,1.9067778504 H,0,-0.5650155974,0.8869225578,1.8592331259 H,0,-0.5650155974,-0.8869225578,1.8592331259 O,0,-1.3221991152,0.,-0.5166357187 C,0,-1.3851892484,0.,-1.92479598 H,0,-2.4427207371,0.,-2.2027107157 H,0,-0.903150613,0.8926814283,-2.3570629879 H,0,-0.903150613,-0.8926814283,-2.3570629879 H,0,0.5495966046,0.887227554,-0.3991155068 H,0,0.5495966046,-0.887227554,-0.3991155068 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5199 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.4165 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.1044 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.1044 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.0956 calculate D2E/DX2 analytically ! ! R6 R(2,4) 1.0948 calculate D2E/DX2 analytically ! ! R7 R(2,5) 1.0948 calculate D2E/DX2 analytically ! ! R8 R(6,7) 1.4096 calculate D2E/DX2 analytically ! ! R9 R(7,8) 1.0934 calculate D2E/DX2 analytically ! ! R10 R(7,9) 1.1028 calculate D2E/DX2 analytically ! ! R11 R(7,10) 1.1028 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 108.4828 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 110.5672 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 110.5672 calculate D2E/DX2 analytically ! ! A4 A(6,1,11) 110.1605 calculate D2E/DX2 analytically ! ! A5 A(6,1,12) 110.1605 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 106.9051 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.5265 calculate D2E/DX2 analytically ! ! A8 A(1,2,4) 110.4782 calculate D2E/DX2 analytically ! ! A9 A(1,2,5) 110.4782 calculate D2E/DX2 analytically ! ! A10 A(3,2,4) 108.5372 calculate D2E/DX2 analytically ! ! A11 A(3,2,5) 108.5372 calculate D2E/DX2 analytically ! ! A12 A(4,2,5) 108.2124 calculate D2E/DX2 analytically ! ! A13 A(1,6,7) 112.77 calculate D2E/DX2 analytically ! ! A14 A(6,7,8) 107.2854 calculate D2E/DX2 analytically ! ! A15 A(6,7,9) 111.8426 calculate D2E/DX2 analytically ! ! A16 A(6,7,10) 111.8426 calculate D2E/DX2 analytically ! ! A17 A(8,7,9) 108.8525 calculate D2E/DX2 analytically ! ! A18 A(8,7,10) 108.8525 calculate D2E/DX2 analytically ! ! A19 A(9,7,10) 108.0926 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,4) -59.8545 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,5) 59.8545 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) -59.0989 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,4) 61.0466 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,5) -179.2445 calculate D2E/DX2 analytically ! ! D7 D(12,1,2,3) 59.0989 calculate D2E/DX2 analytically ! ! D8 D(12,1,2,4) 179.2445 calculate D2E/DX2 analytically ! ! D9 D(12,1,2,5) -61.0466 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(11,1,6,7) 58.848 calculate D2E/DX2 analytically ! ! D12 D(12,1,6,7) -58.848 calculate D2E/DX2 analytically ! ! D13 D(1,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D14 D(1,6,7,9) -60.7037 calculate D2E/DX2 analytically ! ! D15 D(1,6,7,10) 60.7037 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 0.007136 -0.000000 -0.027307 2 6 0 -0.038640 0.000000 1.491895 3 1 0 0.975347 -0.000000 1.906778 4 1 0 -0.565016 0.886923 1.859233 5 1 0 -0.565016 -0.886923 1.859233 6 8 0 -1.322199 0.000000 -0.516636 7 6 0 -1.385189 0.000000 -1.924796 8 1 0 -2.442721 0.000000 -2.202711 9 1 0 -0.903151 0.892681 -2.357063 10 1 0 -0.903151 -0.892681 -2.357063 11 1 0 0.549597 0.887228 -0.399116 12 1 0 0.549597 -0.887228 -0.399116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519891 0.000000 3 H 2.162895 1.095581 0.000000 4 H 2.161717 1.094824 1.778091 0.000000 5 H 2.161717 1.094824 1.778091 1.773845 0.000000 6 O 1.416536 2.383636 3.339409 2.646642 2.646642 7 C 2.353515 3.672461 4.500343 3.972177 3.972177 8 H 3.276306 4.407915 5.345192 4.561995 4.561995 9 H 2.655799 4.044594 4.744046 4.229837 4.588952 10 H 2.655799 4.044594 4.744046 4.588952 4.229837 11 H 1.104391 2.170050 2.507106 2.518432 3.080602 12 H 1.104391 2.170050 2.507106 3.080602 2.518432 6 7 8 9 10 6 O 0.000000 7 C 1.409568 0.000000 8 H 2.024455 1.093439 0.000000 9 H 2.087979 1.102767 1.786332 0.000000 10 H 2.087979 1.102767 1.786332 1.785363 0.000000 11 H 2.074754 2.618830 3.604732 2.438045 3.018627 12 H 2.074754 2.618830 3.604732 3.018627 2.438045 11 12 11 H 0.000000 12 H 1.774455 0.000000 Stoichiometry C3H8O Framework group CS[SG(C3H2O),X(H6)] Deg. of freedom 18 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.706360 0.000000 2 6 0 1.446542 1.172820 -0.000000 3 1 0 1.497269 2.267226 0.000000 4 1 0 1.969160 0.800155 0.886923 5 1 0 1.969160 0.800155 -0.886923 6 8 0 -0.015084 -0.710095 -0.000000 7 6 0 -1.320534 -1.241773 -0.000000 8 1 0 -1.227622 -2.331258 -0.000000 9 1 0 -1.889448 -0.932656 0.892681 10 1 0 -1.889448 -0.932656 -0.892681 11 1 0 -0.532225 1.092679 0.887228 12 1 0 -0.532225 1.092679 -0.887228 --------------------------------------------------------------------- Rotational constants (GHZ): 28.1635384 4.1383605 3.8723961 Standard basis: 6-31G(d) (6D, 7F) There are 54 symmetry adapted cartesian basis functions of A' symmetry. There are 22 symmetry adapted cartesian basis functions of A" symmetry. There are 54 symmetry adapted basis functions of A' symmetry. There are 22 symmetry adapted basis functions of A" symmetry. 76 basis functions, 144 primitive gaussians, 76 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 133.3185915762 Hartrees. NAtoms= 12 NActive= 12 NUniq= 9 SFac= 1.78D+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= 76 RedAO= T EigKep= 5.44D-03 NBF= 54 22 NBsUse= 76 1.00D-06 EigRej= -1.00D+00 NBFU= 54 22 Initial guess from the checkpoint file: "/scratch/webmo-1704971/134268/Gau-1821443.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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=6507669. 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) = -194.344299324 A.U. after 1 cycles NFock= 1 Conv=0.36D-08 -V/T= 2.0094 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 76 NBasis= 76 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 76 NOA= 17 NOB= 17 NVA= 59 NVB= 59 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 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=111111111111 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=6512677. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 3.34D-15 3.33D-09 XBig12= 2.11D+01 1.51D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 3.34D-15 3.33D-09 XBig12= 1.46D+00 2.92D-01. 30 vectors produced by pass 2 Test12= 3.34D-15 3.33D-09 XBig12= 2.24D-02 2.97D-02. 30 vectors produced by pass 3 Test12= 3.34D-15 3.33D-09 XBig12= 3.98D-05 1.04D-03. 30 vectors produced by pass 4 Test12= 3.34D-15 3.33D-09 XBig12= 4.32D-08 5.79D-05. 11 vectors produced by pass 5 Test12= 3.34D-15 3.33D-09 XBig12= 1.59D-11 7.33D-07. 3 vectors produced by pass 6 Test12= 3.34D-15 3.33D-09 XBig12= 8.39D-15 1.42D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 164 with 30 vectors. Isotropic polarizability for W= 0.000000 37.49 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 (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.14153 -10.22760 -10.22299 -10.17367 -1.02568 Alpha occ. eigenvalues -- -0.75704 -0.67029 -0.60215 -0.48311 -0.47605 Alpha occ. eigenvalues -- -0.44786 -0.41681 -0.38156 -0.35935 -0.35150 Alpha occ. eigenvalues -- -0.31224 -0.24984 Alpha virt. eigenvalues -- 0.09372 0.12178 0.14262 0.15194 0.16291 Alpha virt. eigenvalues -- 0.17679 0.18322 0.18466 0.20007 0.23870 Alpha virt. eigenvalues -- 0.25906 0.51062 0.52053 0.55387 0.56136 Alpha virt. eigenvalues -- 0.57619 0.60300 0.64543 0.69946 0.76054 Alpha virt. eigenvalues -- 0.82616 0.83421 0.86071 0.88941 0.89414 Alpha virt. eigenvalues -- 0.91452 0.92497 0.95241 0.98090 1.07189 Alpha virt. eigenvalues -- 1.12266 1.13114 1.35479 1.42375 1.44478 Alpha virt. eigenvalues -- 1.47416 1.49820 1.71879 1.72453 1.91638 Alpha virt. eigenvalues -- 1.91954 1.99303 2.06471 2.08538 2.09110 Alpha virt. eigenvalues -- 2.20738 2.20963 2.24687 2.29694 2.38147 Alpha virt. eigenvalues -- 2.47227 2.50767 2.63968 2.78675 2.94654 Alpha virt. eigenvalues -- 3.90231 4.17785 4.24205 4.41795 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.793484 0.388215 -0.027448 -0.030845 -0.030845 0.250553 2 C 0.388215 5.077549 0.359566 0.374530 0.374530 -0.049102 3 H -0.027448 0.359566 0.579184 -0.027880 -0.027880 0.003029 4 H -0.030845 0.374530 -0.027880 0.556568 -0.031329 0.002053 5 H -0.030845 0.374530 -0.027880 -0.031329 0.556568 0.002053 6 O 0.250553 -0.049102 0.003029 0.002053 0.002053 8.180490 7 C -0.041884 0.005794 -0.000231 0.000008 0.000008 0.262064 8 H 0.006296 -0.000303 0.000003 0.000002 0.000002 -0.033884 9 H -0.009056 0.000020 0.000014 -0.000058 0.000042 -0.038601 10 H -0.009056 0.000020 0.000014 0.000042 -0.000058 -0.038601 11 H 0.357553 -0.039478 0.000085 -0.007100 0.005888 -0.042624 12 H 0.357553 -0.039478 0.000085 0.005888 -0.007100 -0.042624 7 8 9 10 11 12 1 C -0.041884 0.006296 -0.009056 -0.009056 0.357553 0.357553 2 C 0.005794 -0.000303 0.000020 0.000020 -0.039478 -0.039478 3 H -0.000231 0.000003 0.000014 0.000014 0.000085 0.000085 4 H 0.000008 0.000002 -0.000058 0.000042 -0.007100 0.005888 5 H 0.000008 0.000002 0.000042 -0.000058 0.005888 -0.007100 6 O 0.262064 -0.033884 -0.038601 -0.038601 -0.042624 -0.042624 7 C 4.872653 0.385358 0.359424 0.359424 -0.006399 -0.006399 8 H 0.385358 0.555114 -0.034404 -0.034404 -0.000164 -0.000164 9 H 0.359424 -0.034404 0.636423 -0.052606 0.014600 -0.002873 10 H 0.359424 -0.034404 -0.052606 0.636423 -0.002873 0.014600 11 H -0.006399 -0.000164 0.014600 -0.002873 0.666803 -0.062597 12 H -0.006399 -0.000164 -0.002873 0.014600 -0.062597 0.666803 Mulliken charges: 1 1 C -0.004521 2 C -0.451863 3 H 0.141459 4 H 0.158121 5 H 0.158121 6 O -0.454805 7 C -0.189820 8 H 0.156548 9 H 0.127075 10 H 0.127075 11 H 0.116306 12 H 0.116306 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.228090 2 C 0.005837 6 O -0.454805 7 C 0.220878 APT charges: 1 1 C 0.594259 2 C 0.051251 3 H -0.023116 4 H -0.013110 5 H -0.013110 6 O -0.756987 7 C 0.551036 8 H -0.029592 9 H -0.078513 10 H -0.078513 11 H -0.101803 12 H -0.101803 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.390653 2 C 0.001916 6 O -0.756987 7 C 0.364418 Electronic spatial extent (au): = 369.7503 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.9226 Y= 0.6780 Z= -0.0000 Tot= 1.1450 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.2783 YY= -25.3950 ZZ= -26.4340 XY= 1.7496 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.4242 YY= 0.3074 ZZ= -0.7316 XY= 1.7496 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.8416 YYY= -5.4857 ZZZ= -0.0000 XYY= -2.2226 XXY= -2.6276 XXZ= -0.0000 XZZ= 0.1475 YZZ= -0.7204 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -232.8181 YYYY= -204.6200 ZZZZ= -46.7482 XXXY= -77.8722 XXXZ= -0.0000 YYYX= -72.6090 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -74.3127 XXZZ= -44.1847 YYZZ= -45.6885 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -26.4107 N-N= 1.333185915762D+02 E-N=-7.190598824593D+02 KE= 1.925302630615D+02 Symmetry A' KE= 1.819190303802D+02 Symmetry A" KE= 1.061123268136D+01 Exact polarizability: 38.758 4.882 39.760 -0.000 0.000 33.939 Approx polarizability: 47.239 0.871 49.351 0.000 -0.000 45.414 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 --- -7.4698 -3.0733 -0.0010 -0.0006 -0.0003 8.0231 Low frequencies --- 115.8346 216.2868 269.6671 Diagonal vibrational polarizability: 2.6200703 4.1904175 8.0174187 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 A" A" A" Frequencies -- 115.8324 216.2867 269.6668 Red. masses -- 2.4387 1.0558 1.2218 Frc consts -- 0.0193 0.0291 0.0523 IR Inten -- 2.8331 1.1265 2.2467 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.15 -0.00 0.00 -0.01 0.00 -0.00 -0.09 2 6 -0.00 -0.00 -0.15 0.00 -0.00 0.02 -0.00 0.00 -0.01 3 1 -0.00 -0.00 -0.13 -0.00 -0.00 0.38 -0.00 0.00 0.49 4 1 0.20 -0.02 -0.28 0.05 -0.30 -0.14 0.03 -0.40 -0.19 5 1 -0.20 0.02 -0.28 -0.05 0.30 -0.14 -0.03 0.40 -0.19 6 8 -0.00 0.00 0.20 -0.00 0.00 -0.05 0.00 -0.00 0.09 7 6 0.00 0.00 -0.18 0.00 -0.00 0.03 -0.00 0.00 0.00 8 1 -0.00 -0.00 -0.06 0.00 -0.00 0.51 -0.00 0.00 -0.32 9 1 -0.29 0.06 -0.38 -0.10 0.38 -0.17 0.04 -0.25 0.11 10 1 0.29 -0.06 -0.38 0.10 -0.38 -0.17 -0.04 0.25 0.11 11 1 0.15 0.03 0.23 0.00 -0.04 0.01 -0.07 0.11 -0.18 12 1 -0.15 -0.03 0.23 -0.00 0.04 0.01 0.07 -0.11 -0.18 4 5 6 A' A' A" Frequencies -- 288.5566 468.0893 832.8598 Red. masses -- 2.4541 2.8679 1.0819 Frc consts -- 0.1204 0.3702 0.4421 IR Inten -- 2.7683 0.5483 0.3138 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.17 -0.00 -0.14 -0.02 0.00 0.00 -0.00 -0.06 2 6 0.03 -0.15 -0.00 -0.18 -0.16 0.00 -0.00 -0.00 -0.05 3 1 0.38 -0.17 0.00 0.11 -0.18 0.00 -0.00 -0.00 0.18 4 1 -0.09 -0.33 -0.00 -0.28 -0.32 -0.01 -0.44 -0.07 0.18 5 1 -0.09 -0.33 0.00 -0.28 -0.32 0.01 0.44 0.07 0.18 6 8 -0.06 0.17 0.00 0.17 0.01 -0.00 -0.00 0.00 0.02 7 6 0.08 -0.15 -0.00 0.14 0.18 0.00 0.00 0.00 0.00 8 1 0.40 -0.12 -0.00 -0.10 0.17 0.00 0.00 0.00 -0.02 9 1 -0.01 -0.32 0.00 0.20 0.32 -0.01 -0.03 -0.01 -0.01 10 1 -0.01 -0.32 -0.00 0.20 0.32 0.01 0.03 0.01 -0.01 11 1 -0.03 0.21 0.01 -0.21 -0.11 0.01 0.44 -0.03 0.22 12 1 -0.03 0.21 -0.01 -0.21 -0.11 -0.01 -0.44 0.03 0.22 7 8 9 A' A' A' Frequencies -- 876.1904 1038.0184 1128.7446 Red. masses -- 2.1339 3.0611 1.6885 Frc consts -- 0.9652 1.9433 1.2675 IR Inten -- 11.8017 15.0283 5.3871 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.14 -0.00 -0.20 -0.19 0.00 0.15 -0.09 0.00 2 6 0.08 0.14 -0.00 0.20 0.09 -0.00 -0.11 0.11 -0.00 3 1 0.76 0.10 0.00 0.41 0.08 0.00 0.43 0.06 0.00 4 1 -0.11 -0.23 -0.04 0.22 0.02 -0.03 -0.29 -0.30 -0.06 5 1 -0.11 -0.23 0.04 0.22 0.02 0.03 -0.29 -0.30 0.06 6 8 0.09 -0.13 0.00 -0.15 0.03 -0.00 -0.04 0.01 0.00 7 6 -0.10 -0.07 -0.00 0.15 0.09 0.00 -0.02 0.07 -0.00 8 1 -0.32 -0.09 0.00 0.25 0.10 -0.00 0.44 0.11 0.00 9 1 -0.04 0.05 -0.01 0.10 0.04 0.00 -0.11 -0.20 0.04 10 1 -0.04 0.05 0.01 0.10 0.04 -0.00 -0.11 -0.20 -0.04 11 1 -0.18 -0.03 0.00 -0.35 -0.32 -0.01 0.10 -0.16 -0.00 12 1 -0.18 -0.03 -0.00 -0.35 -0.32 0.01 0.10 -0.16 0.00 10 11 12 A' A" A" Frequencies -- 1170.4625 1179.2367 1214.6777 Red. masses -- 5.6543 1.3026 1.5071 Frc consts -- 4.5640 1.0672 1.3101 IR Inten -- 144.2610 0.0891 9.7941 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.22 0.00 0.00 0.00 0.10 0.00 -0.00 0.14 2 6 0.08 -0.02 -0.00 -0.00 0.00 -0.06 -0.00 0.00 -0.09 3 1 -0.03 -0.02 0.00 0.00 0.00 0.12 0.00 0.00 0.17 4 1 0.17 0.06 -0.01 -0.21 -0.02 0.06 -0.28 -0.02 0.07 5 1 0.17 0.06 0.01 0.21 0.02 0.06 0.28 0.02 0.07 6 8 0.31 0.27 0.00 -0.00 -0.00 0.02 0.00 0.00 -0.08 7 6 -0.35 -0.05 -0.00 0.00 0.00 -0.11 -0.00 -0.00 0.09 8 1 0.27 0.03 0.00 -0.00 -0.00 0.22 -0.00 -0.00 -0.16 9 1 -0.29 -0.23 0.06 0.50 0.16 0.15 -0.40 -0.11 -0.12 10 1 -0.29 -0.23 -0.06 -0.50 -0.16 0.15 0.40 0.11 -0.12 11 1 -0.21 -0.25 -0.02 -0.11 0.30 -0.09 -0.20 0.35 -0.13 12 1 -0.21 -0.25 0.02 0.11 -0.30 -0.09 0.20 -0.35 -0.13 13 14 15 A' A" A' Frequencies -- 1248.6815 1310.4977 1419.8073 Red. masses -- 1.7864 1.1061 1.2309 Frc consts -- 1.6411 1.1192 1.4620 IR Inten -- 43.5134 1.2674 10.5286 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.12 0.00 -0.00 0.00 -0.02 -0.07 -0.07 0.00 2 6 0.03 -0.06 -0.00 0.00 -0.00 0.08 -0.10 -0.00 -0.00 3 1 -0.16 -0.04 0.00 -0.00 -0.00 -0.10 0.48 -0.02 0.00 4 1 0.10 0.15 0.04 0.24 0.02 -0.05 0.31 0.15 -0.16 5 1 0.10 0.15 -0.04 -0.24 -0.02 -0.05 0.31 0.15 0.16 6 8 0.04 -0.14 -0.00 0.00 -0.00 -0.03 0.01 -0.02 -0.00 7 6 -0.03 0.15 0.00 -0.00 0.00 0.00 -0.02 0.01 -0.00 8 1 0.63 0.20 -0.00 0.00 0.00 -0.01 0.13 0.03 0.00 9 1 -0.20 -0.38 0.08 -0.01 0.01 -0.01 0.09 0.02 0.05 10 1 -0.20 -0.38 -0.08 0.01 -0.01 -0.01 0.09 0.02 -0.05 11 1 -0.10 -0.01 0.01 0.38 0.53 -0.01 0.29 0.36 0.03 12 1 -0.10 -0.01 -0.01 -0.38 -0.53 -0.01 0.29 0.36 -0.03 16 17 18 A' A' A" Frequencies -- 1451.0806 1504.4532 1514.1245 Red. masses -- 1.3562 1.1697 1.0450 Frc consts -- 1.6826 1.5599 1.4115 IR Inten -- 37.1886 0.3708 0.1775 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.07 -0.00 0.04 0.03 0.00 -0.00 -0.00 -0.02 2 6 -0.11 -0.07 0.00 -0.01 -0.02 -0.00 0.00 0.00 -0.04 3 1 0.41 -0.08 0.00 0.04 -0.02 -0.00 -0.00 0.00 0.58 4 1 0.28 0.29 -0.07 -0.02 0.08 0.05 0.15 0.37 0.04 5 1 0.28 0.29 0.07 -0.02 0.08 -0.05 -0.15 -0.37 0.04 6 8 -0.01 0.03 -0.00 -0.02 -0.02 0.00 0.00 0.00 0.01 7 6 0.03 -0.01 -0.00 -0.08 -0.07 0.00 0.00 0.00 0.04 8 1 -0.19 -0.03 0.00 0.63 0.01 -0.00 -0.00 -0.00 -0.43 9 1 -0.13 -0.03 -0.08 0.25 0.42 0.03 0.06 0.27 -0.04 10 1 -0.13 -0.03 0.08 0.25 0.42 -0.03 -0.06 -0.27 -0.04 11 1 -0.25 -0.36 -0.03 -0.17 -0.02 -0.09 0.03 -0.01 0.00 12 1 -0.25 -0.36 0.03 -0.17 -0.02 0.09 -0.03 0.01 0.00 19 20 21 A" A' A' Frequencies -- 1514.8848 1529.5549 1536.6813 Red. masses -- 1.0443 1.0555 1.0522 Frc consts -- 1.4120 1.4550 1.4639 IR Inten -- 8.8546 7.0645 4.0421 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 -0.04 -0.01 0.00 0.02 -0.02 0.00 2 6 0.00 -0.00 -0.03 0.03 -0.03 0.00 0.01 -0.03 0.00 3 1 0.00 -0.00 0.42 0.25 -0.03 -0.00 0.19 -0.03 -0.00 4 1 0.11 0.27 0.03 -0.28 0.29 0.30 -0.19 0.22 0.22 5 1 -0.11 -0.27 0.03 -0.28 0.29 -0.30 -0.19 0.22 -0.22 6 8 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.00 7 6 -0.00 -0.00 -0.05 0.02 -0.02 0.00 -0.04 0.03 0.00 8 1 0.00 0.00 0.59 0.10 -0.00 -0.00 -0.22 -0.00 -0.00 9 1 -0.09 -0.38 0.05 -0.20 0.12 -0.17 0.38 -0.24 0.33 10 1 0.09 0.38 0.05 -0.20 0.12 0.17 0.38 -0.24 -0.33 11 1 0.03 -0.00 -0.00 0.26 -0.11 0.21 -0.06 0.02 -0.06 12 1 -0.03 0.00 -0.00 0.26 -0.11 -0.21 -0.06 0.02 0.06 22 23 24 A' A' A' Frequencies -- 1563.8518 2963.8973 2985.3406 Red. masses -- 1.0942 1.0522 1.0400 Frc consts -- 1.5766 5.4457 5.4609 IR Inten -- 0.6785 39.1769 85.6061 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.07 -0.00 0.05 -0.03 -0.00 0.02 -0.01 -0.00 2 6 0.01 -0.01 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 3 1 0.12 -0.01 0.00 0.00 -0.04 -0.00 0.00 -0.02 0.00 4 1 -0.13 0.11 0.13 0.00 -0.00 0.01 -0.00 -0.00 0.00 5 1 -0.13 0.11 -0.13 0.00 -0.00 -0.01 -0.00 -0.00 -0.00 6 8 0.01 -0.01 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 7 6 0.04 0.01 0.00 -0.02 0.01 0.00 0.05 -0.01 0.00 8 1 -0.04 0.00 -0.00 -0.01 0.09 -0.00 0.02 -0.22 0.00 9 1 -0.23 0.00 -0.16 0.11 -0.07 -0.20 -0.32 0.18 0.53 10 1 -0.23 0.00 0.16 0.11 -0.07 0.20 -0.32 0.18 -0.53 11 1 -0.29 0.38 -0.36 -0.30 0.21 0.55 -0.11 0.09 0.20 12 1 -0.29 0.38 0.36 -0.30 0.21 -0.55 -0.11 0.09 -0.20 25 26 27 A" A" A' Frequencies -- 2989.1898 3023.6930 3059.0314 Red. masses -- 1.1072 1.1048 1.0351 Frc consts -- 5.8289 5.9512 5.7071 IR Inten -- 78.2672 73.3589 17.3269 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.09 0.00 -0.00 0.00 0.00 0.00 -0.00 2 6 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.05 -0.02 0.00 3 1 0.00 -0.00 0.00 0.00 0.00 -0.00 0.02 0.61 -0.00 4 1 -0.03 0.02 -0.05 0.00 -0.00 0.00 0.26 -0.20 0.46 5 1 0.03 -0.02 -0.05 -0.00 0.00 0.00 0.26 -0.20 -0.46 6 8 0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 -0.00 -0.00 -0.00 0.00 0.00 -0.09 0.00 -0.00 0.00 8 1 -0.00 0.00 0.00 0.00 -0.00 -0.02 -0.00 0.00 0.00 9 1 -0.02 0.00 0.02 -0.36 0.21 0.57 -0.00 0.00 0.01 10 1 0.02 -0.00 0.02 0.36 -0.21 0.57 -0.00 0.00 -0.01 11 1 -0.34 0.24 0.56 0.01 -0.00 -0.02 -0.01 0.00 0.01 12 1 0.34 -0.24 0.56 -0.01 0.00 -0.02 -0.01 0.00 -0.01 28 29 30 A' A' A" Frequencies -- 3129.6444 3132.3805 3134.7934 Red. masses -- 1.1024 1.0959 1.1036 Frc consts -- 6.3616 6.3355 6.3899 IR Inten -- 29.2485 35.3837 31.2403 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 2 6 0.03 -0.09 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.09 3 1 0.04 0.78 0.00 -0.00 0.00 0.00 0.00 0.00 -0.02 4 1 -0.20 0.13 -0.36 -0.00 0.00 -0.01 0.34 -0.25 0.56 5 1 -0.20 0.13 0.36 -0.00 0.00 0.01 -0.34 0.25 0.56 6 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 7 6 0.00 0.00 0.00 0.02 -0.09 -0.00 0.00 -0.00 0.00 8 1 0.00 -0.01 0.00 -0.10 0.97 -0.00 -0.00 0.00 0.00 9 1 -0.00 0.00 0.00 -0.07 0.03 0.13 -0.00 -0.00 -0.00 10 1 -0.00 0.00 -0.00 -0.07 0.03 -0.13 0.00 0.00 -0.00 11 1 -0.02 0.01 0.02 0.00 0.00 -0.00 -0.03 0.02 0.05 12 1 -0.02 0.01 -0.02 0.00 0.00 0.00 0.03 -0.02 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 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 60.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 64.080769 436.100530 466.052845 X 0.708053 -0.706160 0.000000 Y 0.706160 0.708053 0.000000 Z -0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.35164 0.19861 0.18585 Rotational constants (GHZ): 28.16354 4.13836 3.87240 Zero-point vibrational energy 285968.6 (Joules/Mol) 68.34813 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 166.66 311.19 387.99 415.17 673.48 (Kelvin) 1198.30 1260.64 1493.48 1624.01 1684.03 1696.66 1747.65 1796.57 1885.51 2042.79 2087.78 2164.57 2178.49 2179.58 2200.69 2210.94 2250.03 4264.39 4295.24 4300.78 4350.42 4401.26 4502.86 4506.80 4510.27 Zero-point correction= 0.108920 (Hartree/Particle) Thermal correction to Energy= 0.114435 Thermal correction to Enthalpy= 0.115379 Thermal correction to Gibbs Free Energy= 0.081161 Sum of electronic and zero-point Energies= -194.235380 Sum of electronic and thermal Energies= -194.229865 Sum of electronic and thermal Enthalpies= -194.228920 Sum of electronic and thermal Free Energies= -194.263138 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 71.809 17.740 72.017 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.198 Rotational 0.889 2.981 24.080 Vibrational 70.031 11.778 9.739 Vibration 1 0.608 1.936 3.169 Vibration 2 0.645 1.816 1.990 Vibration 3 0.674 1.729 1.598 Vibration 4 0.685 1.695 1.482 Vibration 5 0.825 1.321 0.743 Q Log10(Q) Ln(Q) Total Bot 0.466033D-37 -37.331583 -85.959147 Total V=0 0.586062D+13 12.767944 29.399277 Vib (Bot) 0.623579D-49 -49.205108 -113.298949 Vib (Bot) 1 0.176592D+01 0.246972 0.568674 Vib (Bot) 2 0.915956D+00 -0.038125 -0.087787 Vib (Bot) 3 0.716788D+00 -0.144609 -0.332974 Vib (Bot) 4 0.663243D+00 -0.178327 -0.410613 Vib (Bot) 5 0.360925D+00 -0.442583 -1.019085 Vib (V=0) 0.784185D+01 0.894419 2.059475 Vib (V=0) 1 0.233534D+01 0.368351 0.848159 Vib (V=0) 2 0.154354D+01 0.188518 0.434078 Vib (V=0) 3 0.137395D+01 0.137970 0.317689 Vib (V=0) 4 0.133060D+01 0.124047 0.285628 Vib (V=0) 5 0.111666D+01 0.047920 0.110340 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.182938D+08 7.262305 16.722075 Rotational 0.408527D+05 4.611220 10.617727 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030459 -0.000000000 -0.000032868 2 6 -0.000040225 0.000000000 0.000064190 3 1 0.000022364 0.000000000 -0.000035109 4 1 0.000000882 -0.000005781 -0.000012634 5 1 0.000000882 0.000005781 -0.000012634 6 8 0.000034575 0.000000000 0.000058977 7 6 0.000037282 -0.000000000 -0.000018354 8 1 -0.000000848 0.000000000 0.000008611 9 1 -0.000003762 0.000008196 -0.000020521 10 1 -0.000003762 -0.000008196 -0.000020521 11 1 -0.000038924 0.000005942 0.000010431 12 1 -0.000038924 -0.000005942 0.000010431 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064190 RMS 0.000023959 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061538 RMS 0.000020404 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 --- 0.00252 0.00592 0.00651 0.04574 0.04657 Eigenvalues --- 0.05160 0.06337 0.09122 0.09165 0.10346 Eigenvalues --- 0.12285 0.12837 0.13475 0.14044 0.16900 Eigenvalues --- 0.18228 0.18912 0.22457 0.24544 0.30598 Eigenvalues --- 0.31026 0.31259 0.31749 0.32683 0.34104 Eigenvalues --- 0.34126 0.34466 0.34896 0.38287 0.41765 Angle between quadratic step and forces= 36.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00022701 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.08D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87218 0.00000 0.00000 0.00007 0.00007 2.87225 R2 2.67686 -0.00006 0.00000 -0.00011 -0.00011 2.67676 R3 2.08700 -0.00002 0.00000 -0.00007 -0.00007 2.08693 R4 2.08700 -0.00002 0.00000 -0.00007 -0.00007 2.08693 R5 2.07035 0.00001 0.00000 0.00003 0.00003 2.07037 R6 2.06892 -0.00001 0.00000 -0.00004 -0.00004 2.06888 R7 2.06892 -0.00001 0.00000 -0.00004 -0.00004 2.06888 R8 2.66370 0.00005 0.00000 0.00011 0.00011 2.66381 R9 2.06630 -0.00000 0.00000 0.00000 0.00000 2.06630 R10 2.08393 0.00001 0.00000 0.00003 0.00003 2.08396 R11 2.08393 0.00001 0.00000 0.00003 0.00003 2.08396 A1 1.89338 0.00003 0.00000 0.00014 0.00014 1.89352 A2 1.92976 -0.00001 0.00000 -0.00009 -0.00009 1.92968 A3 1.92976 -0.00001 0.00000 -0.00009 -0.00009 1.92968 A4 1.92266 -0.00002 0.00000 -0.00016 -0.00016 1.92250 A5 1.92266 -0.00002 0.00000 -0.00016 -0.00016 1.92250 A6 1.86585 0.00002 0.00000 0.00036 0.00036 1.86620 A7 1.92905 -0.00006 0.00000 -0.00047 -0.00047 1.92859 A8 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A9 1.92821 -0.00000 0.00000 0.00000 0.00000 1.92821 A10 1.89433 0.00003 0.00000 0.00017 0.00017 1.89450 A11 1.89433 0.00003 0.00000 0.00017 0.00017 1.89450 A12 1.88866 0.00001 0.00000 0.00014 0.00014 1.88880 A13 1.96821 -0.00002 0.00000 -0.00006 -0.00006 1.96814 A14 1.87248 -0.00003 0.00000 -0.00015 -0.00015 1.87233 A15 1.95202 0.00003 0.00000 0.00013 0.00013 1.95215 A16 1.95202 0.00003 0.00000 0.00013 0.00013 1.95215 A17 1.89984 -0.00001 0.00000 -0.00006 -0.00006 1.89977 A18 1.89984 -0.00001 0.00000 -0.00006 -0.00006 1.89977 A19 1.88657 -0.00001 0.00000 0.00001 0.00001 1.88658 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 -1.04466 -0.00000 0.00000 -0.00009 -0.00009 -1.04475 D3 1.04466 0.00000 0.00000 0.00009 0.00009 1.04475 D4 -1.03147 -0.00001 0.00000 -0.00017 -0.00017 -1.03164 D5 1.06546 -0.00001 0.00000 -0.00025 -0.00025 1.06521 D6 -3.12841 -0.00001 0.00000 -0.00008 -0.00008 -3.12849 D7 1.03147 0.00001 0.00000 0.00017 0.00017 1.03164 D8 3.12841 0.00001 0.00000 0.00008 0.00008 3.12849 D9 -1.06546 0.00001 0.00000 0.00025 0.00025 -1.06521 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 1.02709 0.00000 0.00000 0.00012 0.00012 1.02721 D12 -1.02709 -0.00000 0.00000 -0.00012 -0.00012 -1.02721 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 -1.05948 -0.00001 0.00000 -0.00010 -0.00010 -1.05958 D15 1.05948 0.00001 0.00000 0.00010 0.00010 1.05958 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000791 0.001800 YES RMS Displacement 0.000227 0.001200 YES Predicted change in Energy=-5.186324D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5199 -DE/DX = 0.0 ! ! R2 R(1,6) 1.4165 -DE/DX = -0.0001 ! ! R3 R(1,11) 1.1044 -DE/DX = 0.0 ! ! R4 R(1,12) 1.1044 -DE/DX = 0.0 ! ! R5 R(2,3) 1.0956 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0948 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0948 -DE/DX = 0.0 ! ! R8 R(6,7) 1.4096 -DE/DX = 0.0 ! ! R9 R(7,8) 1.0934 -DE/DX = 0.0 ! ! R10 R(7,9) 1.1028 -DE/DX = 0.0 ! ! R11 R(7,10) 1.1028 -DE/DX = 0.0 ! ! A1 A(2,1,6) 108.4828 -DE/DX = 0.0 ! ! A2 A(2,1,11) 110.5672 -DE/DX = 0.0 ! ! A3 A(2,1,12) 110.5672 -DE/DX = 0.0 ! ! A4 A(6,1,11) 110.1605 -DE/DX = 0.0 ! ! A5 A(6,1,12) 110.1605 -DE/DX = 0.0 ! ! A6 A(11,1,12) 106.9051 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.5265 -DE/DX = -0.0001 ! ! A8 A(1,2,4) 110.4782 -DE/DX = 0.0 ! ! A9 A(1,2,5) 110.4782 -DE/DX = 0.0 ! ! A10 A(3,2,4) 108.5372 -DE/DX = 0.0 ! ! A11 A(3,2,5) 108.5372 -DE/DX = 0.0 ! ! A12 A(4,2,5) 108.2124 -DE/DX = 0.0 ! ! A13 A(1,6,7) 112.77 -DE/DX = 0.0 ! ! A14 A(6,7,8) 107.2854 -DE/DX = 0.0 ! ! A15 A(6,7,9) 111.8426 -DE/DX = 0.0 ! ! A16 A(6,7,10) 111.8426 -DE/DX = 0.0 ! ! A17 A(8,7,9) 108.8525 -DE/DX = 0.0 ! ! A18 A(8,7,10) 108.8525 -DE/DX = 0.0 ! ! A19 A(9,7,10) 108.0926 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,4) -59.8545 -DE/DX = 0.0 ! ! D3 D(6,1,2,5) 59.8545 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -59.0989 -DE/DX = 0.0 ! ! D5 D(11,1,2,4) 61.0466 -DE/DX = 0.0 ! ! D6 D(11,1,2,5) -179.2445 -DE/DX = 0.0 ! ! D7 D(12,1,2,3) 59.0989 -DE/DX = 0.0 ! ! D8 D(12,1,2,4) 179.2445 -DE/DX = 0.0 ! ! D9 D(12,1,2,5) -61.0466 -DE/DX = 0.0 ! ! D10 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D11 D(11,1,6,7) 58.848 -DE/DX = 0.0 ! ! D12 D(12,1,6,7) -58.848 -DE/DX = 0.0 ! ! D13 D(1,6,7,8) 180.0 -DE/DX = 0.0 ! ! D14 D(1,6,7,9) -60.7037 -DE/DX = 0.0 ! ! D15 D(1,6,7,10) 60.7037 -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 0.450463D+00 0.114496D+01 0.381918D+01 x 0.373044D+00 0.948184D+00 0.316280D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.252497D+00 -0.641783D+00 -0.214076D+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 0.374857D+02 0.555481D+01 0.618056D+01 aniso 0.100276D+02 0.148594D+01 0.165334D+01 xx 0.365620D+02 0.541792D+01 0.602825D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.339392D+02 0.502927D+01 0.559582D+01 zx 0.410008D+01 0.607569D+00 0.676012D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.419560D+02 0.621724D+01 0.691761D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03517497 0.00000000 0.04009113 6 2.29381150 0.00000000 -1.64075051 1 4.01714154 0.00000000 -0.49337357 1 2.31111711 -1.67604073 -2.85360200 1 2.31111711 1.67604073 -2.85360200 8 -2.20904002 -0.00000000 -1.52193198 6 -4.47946191 -0.00000000 -0.12892346 1 -6.03456807 -0.00000000 -1.48952762 1 -4.64534164 -1.68692342 1.08331887 1 -4.64534164 1.68692342 1.08331887 1 -0.04243895 -1.67661709 1.28285164 1 -0.04243895 1.67661709 1.28285164 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.450463D+00 0.114496D+01 0.381918D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.450463D+00 0.114496D+01 0.381918D+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 0.374857D+02 0.555481D+01 0.618056D+01 aniso 0.100276D+02 0.148594D+01 0.165334D+01 xx 0.440677D+02 0.653016D+01 0.726578D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.339392D+02 0.502927D+01 0.559582D+01 zx -0.980203D+00 -0.145251D+00 -0.161614D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.344503D+02 0.510500D+01 0.568008D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C3H8O1\BESSELMAN\26-Apr-2024 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C3H8O methyl ethyl ether\\0,1\C,0.0071356149,0.,-0.0273065153\C,-0 .0386401882,0.,1.4918951521\H,0.9753469287,0.,1.9067778504\H,-0.565015 5974,0.8869225578,1.8592331259\H,-0.5650155974,-0.8869225578,1.8592331 259\O,-1.3221991152,0.,-0.5166357187\C,-1.3851892484,0.,-1.92479598\H, 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I KNOW YOU BELIEVE YOU UNDERSTAND WHAT YOU THINK I SAID, BUT I AM NOT SURE YOU REALIZE THAT WHAT YOU HEARD IS NOT WHAT I MEANT. Job cpu time: 0 days 0 hours 0 minutes 41.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Fri Apr 26 20:49:32 2024.