Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556894/Gau-6142.inp" -scrdir="/scratch/webmo-13362/556894/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 6143. 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 18-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb --------------------------------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) 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=1,70=2201,71=1,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 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=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 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; ---------------------- C3H6O acetone in water ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 D2 0 H 3 B5 2 A4 1 D3 0 O 2 B6 1 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 Variables: B1 1.54 B2 1.54 B3 1.09 B4 1.09 B5 1.09 B6 1.275 B7 1.09 B8 1.09 B9 1.09 A1 120. A2 109.47122 A3 109.47122 A4 109.47122 A5 120. A6 109.47122 A7 109.47122 A8 109.47122 D1 180. D2 -60. D3 60. D4 180. D5 180. D6 -60. D7 60. 6 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(1,8) 1.09 estimate D2E/DX2 ! ! R3 R(1,9) 1.09 estimate D2E/DX2 ! ! R4 R(1,10) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,7) 1.275 estimate D2E/DX2 ! ! R7 R(3,4) 1.09 estimate D2E/DX2 ! ! R8 R(3,5) 1.09 estimate D2E/DX2 ! ! R9 R(3,6) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,10) 109.4712 estimate D2E/DX2 ! ! A4 A(8,1,9) 109.4712 estimate D2E/DX2 ! ! A5 A(8,1,10) 109.4712 estimate D2E/DX2 ! ! A6 A(9,1,10) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A8 A(1,2,7) 120.0 estimate D2E/DX2 ! ! A9 A(3,2,7) 120.0 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,5) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,6) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.4712 estimate D2E/DX2 ! ! A15 A(5,3,6) 109.4712 estimate D2E/DX2 ! ! D1 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(8,1,2,7) 0.0 estimate D2E/DX2 ! ! D3 D(9,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(9,1,2,7) 120.0 estimate D2E/DX2 ! ! D5 D(10,1,2,3) 60.0 estimate D2E/DX2 ! ! D6 D(10,1,2,7) -120.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -60.0 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 60.0 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 120.0 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -120.0 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= 46 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 6 0 1.333679 0.000000 2.310000 4 1 0 1.134504 0.000000 3.381648 5 1 0 1.905250 -0.889981 2.046676 6 1 0 1.905250 0.889981 2.046676 7 8 0 -1.104182 0.000000 2.177500 8 1 0 -1.027662 0.000000 -0.363333 9 1 0 0.513831 0.889981 -0.363333 10 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 C 2.667358 1.540000 0.000000 4 H 3.566881 2.163046 1.090000 0.000000 5 H 2.934438 2.163046 1.090000 1.779963 0.000000 6 H 2.934438 2.163046 1.090000 1.779963 1.779963 7 O 2.441460 1.275000 2.441460 2.541985 3.140998 8 H 1.090000 2.163046 3.566881 4.324332 3.898998 9 H 1.090000 2.163046 2.934438 3.898998 3.303401 10 H 1.090000 2.163046 2.934438 3.898998 2.782839 6 7 8 9 10 6 H 0.000000 7 O 3.140998 0.000000 8 H 3.898998 2.541985 0.000000 9 H 2.782839 3.140998 1.779963 0.000000 10 H 3.303401 3.140998 1.779963 1.779963 0.000000 Stoichiometry C3H6O Framework group C2V[C2(CO),SGV(C2H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.333679 -0.621563 2 6 0 0.000000 0.000000 0.148438 3 6 0 -0.000000 -1.333679 -0.621563 4 1 0 -0.000000 -2.162166 0.086752 5 1 0 -0.889981 -1.391420 -1.248220 6 1 0 0.889981 -1.391420 -1.248220 7 8 0 0.000000 0.000000 1.423438 8 1 0 0.000000 2.162166 0.086752 9 1 0 0.889981 1.391420 -1.248220 10 1 0 -0.889981 1.391420 -1.248220 --------------------------------------------------------------------- Rotational constants (GHZ): 9.9013318 8.0079403 4.6896336 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 116.8770237322 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 1.333679 -0.621563 2 C 2 1.9255 1.100 0.000000 -0.000000 0.148438 3 C 3 1.9255 1.100 -0.000000 -1.333679 -0.621563 4 H 4 1.4430 1.100 -0.000000 -2.162166 0.086752 5 H 5 1.4430 1.100 -0.889981 -1.391420 -1.248220 6 H 6 1.4430 1.100 0.889981 -1.391420 -1.248220 7 O 7 1.7500 1.100 0.000000 0.000000 1.423438 8 H 8 1.4430 1.100 0.000000 2.162166 0.086752 9 H 9 1.4430 1.100 0.889981 1.391420 -1.248220 10 H 10 1.4430 1.100 -0.889981 1.391420 -1.248220 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 5.63D-03 NBF= 31 8 12 21 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 12 21 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (A1) (B2) (B1) (B2) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (B2) (A1) (A2) (B1) (A1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=14233262. 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. Inv3: Mode=1 IEnd= 2611467. Iteration 1 A*A^-1 deviation from unit magnitude is 4.44D-15 for 919. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 704 679. Iteration 1 A^-1*A deviation from unit magnitude is 4.00D-15 for 919. Iteration 1 A^-1*A deviation from orthogonality is 1.69D-15 for 930 44. Error on total polarization charges = 0.00549 SCF Done: E(RB3LYP) = -193.156271246 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0106 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14045 -10.28932 -10.18908 -10.18907 -1.00954 Alpha occ. eigenvalues -- -0.76011 -0.70777 -0.53145 -0.45202 -0.44627 Alpha occ. eigenvalues -- -0.44521 -0.40548 -0.38431 -0.37771 -0.33816 Alpha occ. eigenvalues -- -0.24898 Alpha virt. eigenvalues -- -0.02558 0.10023 0.13926 0.15499 0.17066 Alpha virt. eigenvalues -- 0.18226 0.18247 0.18746 0.27995 0.31050 Alpha virt. eigenvalues -- 0.48578 0.54223 0.56806 0.56861 0.57351 Alpha virt. eigenvalues -- 0.63411 0.70238 0.70599 0.77758 0.78915 Alpha virt. eigenvalues -- 0.84803 0.86951 0.89717 0.89987 0.92259 Alpha virt. eigenvalues -- 0.94185 0.96631 1.00352 1.08492 1.18714 Alpha virt. eigenvalues -- 1.38870 1.40783 1.41548 1.51448 1.76089 Alpha virt. eigenvalues -- 1.77200 1.79030 1.79634 1.90211 1.91065 Alpha virt. eigenvalues -- 2.00711 2.07471 2.10545 2.20350 2.21857 Alpha virt. eigenvalues -- 2.34265 2.38497 2.44391 2.52612 2.63422 Alpha virt. eigenvalues -- 2.88917 2.89540 3.87103 4.05676 4.27440 Alpha virt. eigenvalues -- 4.42458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.318343 0.324103 -0.112669 0.005207 0.002402 0.002402 2 C 0.324103 4.483432 0.324103 -0.020547 -0.020425 -0.020425 3 C -0.112669 0.324103 5.318343 0.351642 0.354177 0.354177 4 H 0.005207 -0.020547 0.351642 0.526477 -0.022521 -0.022521 5 H 0.002402 -0.020425 0.354177 -0.022521 0.519154 -0.022836 6 H 0.002402 -0.020425 0.354177 -0.022521 -0.022836 0.519154 7 O -0.078520 0.548454 -0.078520 0.005407 0.001524 0.001524 8 H 0.351642 -0.020547 0.005207 -0.000155 -0.000117 -0.000117 9 H 0.354177 -0.020425 0.002402 -0.000117 -0.000298 0.000889 10 H 0.354177 -0.020425 0.002402 -0.000117 0.000889 -0.000298 7 8 9 10 1 C -0.078520 0.351642 0.354177 0.354177 2 C 0.548454 -0.020547 -0.020425 -0.020425 3 C -0.078520 0.005207 0.002402 0.002402 4 H 0.005407 -0.000155 -0.000117 -0.000117 5 H 0.001524 -0.000117 -0.000298 0.000889 6 H 0.001524 -0.000117 0.000889 -0.000298 7 O 8.098544 0.005407 0.001524 0.001524 8 H 0.005407 0.526477 -0.022521 -0.022521 9 H 0.001524 -0.022521 0.519154 -0.022836 10 H 0.001524 -0.022521 -0.022836 0.519154 Mulliken charges: 1 1 C -0.521266 2 C 0.442703 3 C -0.521266 4 H 0.177246 5 H 0.188051 6 H 0.188051 7 O -0.506867 8 H 0.177246 9 H 0.188051 10 H 0.188051 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.032082 2 C 0.442703 3 C 0.032082 7 O -0.506867 Electronic spatial extent (au): = 301.7095 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.7867 Tot= 3.7867 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6032 YY= -22.8841 ZZ= -28.7095 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4624 YY= 2.1815 ZZ= -3.6439 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -4.3963 XYY= 0.0000 XXY= -0.0000 XXZ= -0.5214 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.0428 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.4344 YYYY= -201.8296 ZZZZ= -151.3056 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -39.8013 XXZZ= -26.3334 YYZZ= -57.7466 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.168770237322D+02 E-N=-6.837059450256D+02 KE= 1.911282196396D+02 Symmetry A1 KE= 1.395543281247D+02 Symmetry A2 KE= 2.035165806600D+00 Symmetry B1 KE= 5.598215729142D+00 Symmetry B2 KE= 4.394050997922D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 -0.001898801 0.000000000 0.020790294 2 6 -0.053929179 -0.000000000 0.031136026 3 6 -0.018954324 0.000000000 -0.008750737 4 1 -0.001136392 -0.000000000 0.000734737 5 1 0.004425607 -0.001457992 -0.002071857 6 1 0.004425607 0.001457992 -0.002071857 7 8 0.060257812 0.000000000 -0.034789864 8 1 -0.001204497 -0.000000000 0.000616776 9 1 0.004007084 0.001457992 -0.002796759 10 1 0.004007084 -0.001457992 -0.002796759 ------------------------------------------------------------------- Cartesian Forces: Max 0.060257812 RMS 0.017980091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069579728 RMS 0.012426380 Search for a local minimum. Step number 1 out of a maximum of 46 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 0.00237 0.00237 0.07243 0.07243 Eigenvalues --- 0.07243 0.07243 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.25000 0.25000 Eigenvalues --- 0.28519 0.28519 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.74643 RFO step: Lambda=-9.07206279D-03 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03668269 RMS(Int)= 0.00024883 Iteration 2 RMS(Cart)= 0.00023903 RMS(Int)= 0.00000787 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000787 ClnCor: largest displacement from symmetrization is 7.51D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01581 0.00000 -0.05374 -0.05374 2.85644 R2 2.05980 0.00093 0.00000 0.00260 0.00260 2.06241 R3 2.05980 0.00401 0.00000 0.01123 0.01123 2.07103 R4 2.05980 0.00401 0.00000 0.01123 0.01123 2.07103 R5 2.91018 -0.01581 0.00000 -0.05374 -0.05374 2.85644 R6 2.40940 -0.06958 0.00000 -0.09210 -0.09210 2.31730 R7 2.05980 0.00093 0.00000 0.00260 0.00260 2.06241 R8 2.05980 0.00401 0.00000 0.01123 0.01123 2.07103 R9 2.05980 0.00401 0.00000 0.01123 0.01123 2.07103 A1 1.91063 -0.00140 0.00000 -0.00409 -0.00411 1.90653 A2 1.91063 0.00179 0.00000 0.00848 0.00848 1.91912 A3 1.91063 0.00179 0.00000 0.00848 0.00848 1.91912 A4 1.91063 0.00063 0.00000 0.00788 0.00787 1.91850 A5 1.91063 0.00063 0.00000 0.00788 0.00787 1.91850 A6 1.91063 -0.00343 0.00000 -0.02864 -0.02862 1.88201 A7 2.09440 -0.00823 0.00000 -0.03175 -0.03175 2.06265 A8 2.09440 0.00411 0.00000 0.01587 0.01587 2.11027 A9 2.09440 0.00411 0.00000 0.01587 0.01587 2.11027 A10 1.91063 -0.00140 0.00000 -0.00409 -0.00411 1.90653 A11 1.91063 0.00179 0.00000 0.00848 0.00848 1.91912 A12 1.91063 0.00179 0.00000 0.00848 0.00848 1.91912 A13 1.91063 0.00063 0.00000 0.00788 0.00787 1.91850 A14 1.91063 0.00063 0.00000 0.00788 0.00787 1.91850 A15 1.91063 -0.00343 0.00000 -0.02864 -0.02862 1.88201 D1 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.04720 0.00101 0.00000 0.01234 0.01235 -1.03485 D4 2.09440 0.00101 0.00000 0.01234 0.01235 2.10675 D5 1.04720 -0.00101 0.00000 -0.01234 -0.01235 1.03485 D6 -2.09440 -0.00101 0.00000 -0.01234 -0.01235 -2.10675 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.04720 0.00101 0.00000 0.01234 0.01235 -1.03485 D9 1.04720 -0.00101 0.00000 -0.01234 -0.01235 1.03485 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.09440 0.00101 0.00000 0.01234 0.01235 2.10675 D12 -2.09440 -0.00101 0.00000 -0.01234 -0.01235 -2.10675 Item Value Threshold Converged? Maximum Force 0.069580 0.000450 NO RMS Force 0.012426 0.000300 NO Maximum Displacement 0.076168 0.001800 NO RMS Displacement 0.036760 0.001200 NO Predicted change in Energy=-4.625634D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007920 0.000000 0.037909 2 6 0 -0.016074 0.000000 1.549281 3 6 0 1.304809 -0.000000 2.284187 4 1 0 1.118023 -0.000000 3.359462 5 1 0 1.887446 -0.885688 2.006370 6 1 0 1.887446 0.885688 2.006370 7 8 0 -1.078051 0.000000 2.162413 8 1 0 -1.016689 0.000000 -0.337967 9 1 0 0.539835 0.885688 -0.327761 10 1 0 0.539835 -0.885688 -0.327761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511562 0.000000 3 C 2.593778 1.511562 0.000000 4 H 3.502148 2.136102 1.091378 0.000000 5 H 2.862150 2.148666 1.095943 1.790897 0.000000 6 H 2.862150 2.148666 1.095943 1.790897 1.771375 7 O 2.385969 1.226264 2.385969 2.501133 3.098865 8 H 1.091378 2.136102 3.502148 4.269423 3.835930 9 H 1.095943 2.148666 2.862150 3.835930 3.225212 10 H 1.095943 2.148666 2.862150 3.835930 2.695222 6 7 8 9 10 6 H 0.000000 7 O 3.098865 0.000000 8 H 3.835930 2.501133 0.000000 9 H 2.695222 3.098865 1.790897 0.000000 10 H 3.225212 3.098865 1.790897 1.771375 0.000000 Stoichiometry C3H6O Framework group C2V[C2(CO),SGV(C2H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.296889 -0.609546 2 6 0 -0.000000 0.000000 0.166919 3 6 0 -0.000000 -1.296889 -0.609546 4 1 0 -0.000000 -2.134712 0.089853 5 1 0 -0.885688 -1.347611 -1.253034 6 1 0 0.885688 -1.347611 -1.253034 7 8 0 -0.000000 0.000000 1.393184 8 1 0 0.000000 2.134712 0.089853 9 1 0 0.885688 1.347611 -1.253034 10 1 0 -0.885688 1.347611 -1.253034 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2282358 8.4181001 4.9008662 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.1227337565 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 1.296889 -0.609546 2 C 2 1.9255 1.100 0.000000 -0.000000 0.166919 3 C 3 1.9255 1.100 -0.000000 -1.296889 -0.609546 4 H 4 1.4430 1.100 -0.000000 -2.134712 0.089853 5 H 5 1.4430 1.100 -0.885688 -1.347611 -1.253034 6 H 6 1.4430 1.100 0.885688 -1.347611 -1.253034 7 O 7 1.7500 1.100 -0.000000 -0.000000 1.393184 8 H 8 1.4430 1.100 0.000000 2.134712 0.089853 9 H 9 1.4430 1.100 0.885688 1.347611 -1.253034 10 H 10 1.4430 1.100 -0.885688 1.347611 -1.253034 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.93D-03 NBF= 31 8 12 21 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 12 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/556894/Gau-6143.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=14233262. 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. Inv3: Mode=1 IEnd= 2622675. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 214. Iteration 1 A*A^-1 deviation from orthogonality is 2.77D-15 for 645 215. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 912. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 934 429. Error on total polarization charges = 0.00560 SCF Done: E(RB3LYP) = -193.161278987 A.U. after 9 cycles NFock= 9 Conv=0.33D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000342543 0.000000000 0.001455542 2 6 -0.009190100 -0.000000000 0.005305907 3 6 -0.001089265 0.000000000 -0.001024422 4 1 0.001171967 -0.000000000 0.000469986 5 1 0.001535119 0.000446585 0.000025523 6 1 0.001535119 -0.000446585 0.000025523 7 8 0.004024742 0.000000000 -0.002323686 8 1 0.000178964 -0.000000000 -0.001249946 9 1 0.000745456 -0.000446585 -0.001342213 10 1 0.000745456 0.000446585 -0.001342213 ------------------------------------------------------------------- Cartesian Forces: Max 0.009190100 RMS 0.002251637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004647372 RMS 0.001551935 Search for a local minimum. Step number 2 out of a maximum of 46 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.01D-03 DEPred=-4.63D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 5.0454D-01 4.2124D-01 Trust test= 1.08D+00 RLast= 1.40D-01 DXMaxT set to 4.21D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.07097 0.07182 Eigenvalues --- 0.07182 0.07203 0.15534 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16144 0.23873 0.25000 Eigenvalues --- 0.28519 0.30965 0.34757 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34824 0.71683 RFO step: Lambda=-3.52961422D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.05452. Iteration 1 RMS(Cart)= 0.01234706 RMS(Int)= 0.00013506 Iteration 2 RMS(Cart)= 0.00019980 RMS(Int)= 0.00003411 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003411 ClnCor: largest displacement from symmetrization is 5.19D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85644 0.00251 -0.00293 0.01090 0.00797 2.86441 R2 2.06241 0.00026 0.00014 0.00072 0.00086 2.06327 R3 2.07103 0.00045 0.00061 0.00105 0.00166 2.07269 R4 2.07103 0.00045 0.00061 0.00105 0.00166 2.07269 R5 2.85644 0.00251 -0.00293 0.01090 0.00797 2.86441 R6 2.31730 -0.00465 -0.00502 -0.00459 -0.00961 2.30769 R7 2.06241 0.00026 0.00014 0.00072 0.00086 2.06327 R8 2.07103 0.00045 0.00061 0.00105 0.00166 2.07269 R9 2.07103 0.00045 0.00061 0.00105 0.00166 2.07269 A1 1.90653 0.00152 -0.00022 0.01229 0.01199 1.91852 A2 1.91912 0.00118 0.00046 0.00637 0.00679 1.92591 A3 1.91912 0.00118 0.00046 0.00637 0.00679 1.92591 A4 1.91850 -0.00100 0.00043 -0.00486 -0.00450 1.91400 A5 1.91850 -0.00100 0.00043 -0.00486 -0.00450 1.91400 A6 1.88201 -0.00192 -0.00156 -0.01565 -0.01721 1.86480 A7 2.06265 -0.00434 -0.00173 -0.01726 -0.01900 2.04365 A8 2.11027 0.00217 0.00087 0.00863 0.00950 2.11977 A9 2.11027 0.00217 0.00087 0.00863 0.00950 2.11977 A10 1.90653 0.00152 -0.00022 0.01229 0.01199 1.91852 A11 1.91912 0.00118 0.00046 0.00637 0.00679 1.92591 A12 1.91912 0.00118 0.00046 0.00637 0.00679 1.92591 A13 1.91850 -0.00100 0.00043 -0.00486 -0.00450 1.91400 A14 1.91850 -0.00100 0.00043 -0.00486 -0.00450 1.91400 A15 1.88201 -0.00192 -0.00156 -0.01565 -0.01721 1.86480 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.03485 0.00045 0.00067 0.00571 0.00641 -1.02844 D4 2.10675 0.00045 0.00067 0.00571 0.00641 2.11316 D5 1.03485 -0.00045 -0.00067 -0.00571 -0.00641 1.02844 D6 -2.10675 -0.00045 -0.00067 -0.00571 -0.00641 -2.11316 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.03485 0.00045 0.00067 0.00571 0.00641 -1.02844 D9 1.03485 -0.00045 -0.00067 -0.00571 -0.00641 1.02844 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.10675 0.00045 0.00067 0.00571 0.00641 2.11316 D12 -2.10675 -0.00045 -0.00067 -0.00571 -0.00641 -2.11316 Item Value Threshold Converged? Maximum Force 0.004647 0.000450 NO RMS Force 0.001552 0.000300 NO Maximum Displacement 0.032595 0.001800 NO RMS Displacement 0.012390 0.001200 NO Predicted change in Energy=-1.992668D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005925 0.000000 0.043489 2 6 0 -0.032530 0.000000 1.558781 3 6 0 1.298979 -0.000000 2.283125 4 1 0 1.135272 -0.000000 3.362617 5 1 0 1.887637 -0.880806 1.999085 6 1 0 1.887637 0.880806 1.999085 7 8 0 -1.090101 0.000000 2.169370 8 1 0 -1.010797 0.000000 -0.354483 9 1 0 0.546240 0.880806 -0.324284 10 1 0 0.546240 -0.880806 -0.324284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515780 0.000000 3 C 2.586109 1.515780 0.000000 4 H 3.506000 2.148857 1.091835 0.000000 5 H 2.853247 2.157945 1.096821 1.789160 0.000000 6 H 2.853247 2.157945 1.096821 1.789160 1.761612 7 O 2.391786 1.221177 2.391786 2.525098 3.109942 8 H 1.091835 2.148857 3.506000 4.292137 3.836146 9 H 1.096821 2.157945 2.853247 3.836146 3.209465 10 H 1.096821 2.157945 2.853247 3.836146 2.682795 6 7 8 9 10 6 H 0.000000 7 O 3.109942 0.000000 8 H 3.836146 2.525098 0.000000 9 H 2.682795 3.109942 1.789160 0.000000 10 H 3.209465 3.109942 1.789160 1.761612 0.000000 Stoichiometry C3H6O Framework group C2V[C2(CO),SGV(C2H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.293055 -0.612453 2 6 0 -0.000000 0.000000 0.178496 3 6 0 -0.000000 -1.293055 -0.612453 4 1 0 -0.000000 -2.146069 0.069068 5 1 0 -0.880806 -1.341397 -1.264266 6 1 0 0.880806 -1.341397 -1.264266 7 8 0 -0.000000 0.000000 1.399673 8 1 0 0.000000 2.146069 0.069068 9 1 0 0.880806 1.341397 -1.264266 10 1 0 -0.880806 1.341397 -1.264266 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1295407 8.4522387 4.8862500 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.0215604842 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 1.293055 -0.612453 2 C 2 1.9255 1.100 -0.000000 0.000000 0.178496 3 C 3 1.9255 1.100 -0.000000 -1.293055 -0.612453 4 H 4 1.4430 1.100 0.000000 -2.146069 0.069068 5 H 5 1.4430 1.100 -0.880806 -1.341397 -1.264266 6 H 6 1.4430 1.100 0.880806 -1.341397 -1.264266 7 O 7 1.7500 1.100 -0.000000 -0.000000 1.399673 8 H 8 1.4430 1.100 0.000000 2.146069 0.069068 9 H 9 1.4430 1.100 0.880806 1.341397 -1.264266 10 H 10 1.4430 1.100 -0.880806 1.341397 -1.264266 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.85D-03 NBF= 31 8 12 21 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 12 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/556894/Gau-6143.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=14233262. 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. Inv3: Mode=1 IEnd= 2544723. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 896. Iteration 1 A*A^-1 deviation from orthogonality is 2.18D-15 for 906 33. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 891. Iteration 1 A^-1*A deviation from orthogonality is 1.45D-15 for 916 103. Error on total polarization charges = 0.00561 SCF Done: E(RB3LYP) = -193.161496451 A.U. after 9 cycles NFock= 9 Conv=0.16D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000275215 0.000000000 0.000188242 2 6 0.000154564 -0.000000000 -0.000089237 3 6 -0.000025415 0.000000000 -0.000332464 4 1 0.000295436 -0.000000000 0.000151014 5 1 0.000013445 0.000033504 -0.000062372 6 1 0.000013445 -0.000033504 -0.000062372 7 8 -0.000865101 0.000000000 0.000499467 8 1 0.000016936 -0.000000000 -0.000331362 9 1 0.000060738 -0.000033504 0.000019542 10 1 0.000060738 0.000033504 0.000019542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865101 RMS 0.000223086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001300386 RMS 0.000346761 Search for a local minimum. Step number 3 out of a maximum of 46 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= -2.17D-04 DEPred=-1.99D-04 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-02 DXNew= 7.0844D-01 1.4221D-01 Trust test= 1.09D+00 RLast= 4.74D-02 DXMaxT set to 4.21D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.06873 0.07043 Eigenvalues --- 0.07043 0.07142 0.14706 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16746 0.21551 0.25000 Eigenvalues --- 0.28519 0.30535 0.34777 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34860 0.77694 RFO step: Lambda=-1.40317709D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.13968. Iteration 1 RMS(Cart)= 0.00559282 RMS(Int)= 0.00001747 Iteration 2 RMS(Cart)= 0.00002364 RMS(Int)= 0.00000540 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000540 ClnCor: largest displacement from symmetrization is 1.33D-12 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86441 0.00011 0.00111 -0.00074 0.00038 2.86479 R2 2.06327 0.00011 0.00012 0.00026 0.00038 2.06365 R3 2.07269 -0.00000 0.00023 -0.00013 0.00011 2.07280 R4 2.07269 -0.00000 0.00023 -0.00013 0.00011 2.07280 R5 2.86441 0.00011 0.00111 -0.00074 0.00038 2.86479 R6 2.30769 0.00100 -0.00134 0.00194 0.00060 2.30829 R7 2.06327 0.00011 0.00012 0.00026 0.00038 2.06365 R8 2.07269 -0.00000 0.00023 -0.00013 0.00011 2.07280 R9 2.07269 -0.00000 0.00023 -0.00013 0.00011 2.07280 A1 1.91852 0.00052 0.00167 0.00287 0.00453 1.92305 A2 1.92591 -0.00012 0.00095 -0.00184 -0.00090 1.92501 A3 1.92591 -0.00012 0.00095 -0.00184 -0.00090 1.92501 A4 1.91400 -0.00013 -0.00063 0.00018 -0.00046 1.91354 A5 1.91400 -0.00013 -0.00063 0.00018 -0.00046 1.91354 A6 1.86480 -0.00004 -0.00240 0.00038 -0.00203 1.86278 A7 2.04365 -0.00130 -0.00265 -0.00396 -0.00661 2.03704 A8 2.11977 0.00065 0.00133 0.00198 0.00330 2.12307 A9 2.11977 0.00065 0.00133 0.00198 0.00330 2.12307 A10 1.91852 0.00052 0.00167 0.00287 0.00453 1.92305 A11 1.92591 -0.00012 0.00095 -0.00184 -0.00090 1.92501 A12 1.92591 -0.00012 0.00095 -0.00184 -0.00090 1.92501 A13 1.91400 -0.00013 -0.00063 0.00018 -0.00046 1.91354 A14 1.91400 -0.00013 -0.00063 0.00018 -0.00046 1.91354 A15 1.86480 -0.00004 -0.00240 0.00038 -0.00203 1.86278 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D3 -1.02844 0.00010 0.00090 0.00090 0.00180 -1.02664 D4 2.11316 0.00010 0.00090 0.00090 0.00180 2.11495 D5 1.02844 -0.00010 -0.00090 -0.00090 -0.00180 1.02664 D6 -2.11316 -0.00010 -0.00090 -0.00090 -0.00180 -2.11495 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.02844 0.00010 0.00090 0.00090 0.00180 -1.02664 D9 1.02844 -0.00010 -0.00090 -0.00090 -0.00180 1.02664 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11316 0.00010 0.00090 0.00090 0.00180 2.11495 D12 -2.11316 -0.00010 -0.00090 -0.00090 -0.00180 -2.11495 Item Value Threshold Converged? Maximum Force 0.001300 0.000450 NO RMS Force 0.000347 0.000300 NO Maximum Displacement 0.012163 0.001800 NO RMS Displacement 0.005605 0.001200 NO Predicted change in Energy=-1.031028D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006379 0.000000 0.046057 2 6 0 -0.037088 -0.000000 1.561413 3 6 0 1.296982 -0.000000 2.281447 4 1 0 1.141708 -0.000000 3.362389 5 1 0 1.884751 -0.880189 1.993461 6 1 0 1.884751 0.880189 1.993461 7 8 0 -1.094933 0.000000 2.172160 8 1 0 -1.007381 0.000000 -0.359942 9 1 0 0.549667 0.880189 -0.318972 10 1 0 0.549667 -0.880189 -0.318972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515979 0.000000 3 C 2.581206 1.515979 0.000000 4 H 3.505286 2.152458 1.092037 0.000000 5 H 2.845241 2.157513 1.096877 1.789080 0.000000 6 H 2.845241 2.157513 1.096877 1.789080 1.760377 7 O 2.394411 1.221494 2.394411 2.533616 3.112103 8 H 1.092037 2.152458 3.505286 4.298178 3.831144 9 H 1.096877 2.157513 2.845241 3.831144 3.198238 10 H 1.096877 2.157513 2.845241 3.831144 2.670168 6 7 8 9 10 6 H 0.000000 7 O 3.112103 0.000000 8 H 3.831144 2.533616 0.000000 9 H 2.670168 3.112103 1.789080 0.000000 10 H 3.198238 3.112103 1.789080 1.760377 0.000000 Stoichiometry C3H6O Framework group C2V[C2(CO),SGV(C2H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.290603 -0.613884 2 6 0 -0.000000 0.000000 0.181438 3 6 0 -0.000000 -1.290603 -0.613884 4 1 0 -0.000000 -2.149089 0.061058 5 1 0 -0.880189 -1.335084 -1.266900 6 1 0 0.880189 -1.335084 -1.266900 7 8 0 -0.000000 0.000000 1.402932 8 1 0 0.000000 2.149089 0.061058 9 1 0 0.880189 1.335084 -1.266900 10 1 0 -0.880189 1.335084 -1.266900 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0857004 8.4803728 4.8849620 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.0000279376 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 1.290603 -0.613884 2 C 2 1.9255 1.100 -0.000000 0.000000 0.181438 3 C 3 1.9255 1.100 -0.000000 -1.290603 -0.613884 4 H 4 1.4430 1.100 0.000000 -2.149089 0.061058 5 H 5 1.4430 1.100 -0.880189 -1.335084 -1.266900 6 H 6 1.4430 1.100 0.880189 -1.335084 -1.266900 7 O 7 1.7500 1.100 -0.000000 0.000000 1.402932 8 H 8 1.4430 1.100 0.000000 2.149089 0.061058 9 H 9 1.4430 1.100 0.880189 1.335084 -1.266900 10 H 10 1.4430 1.100 -0.880189 1.335084 -1.266900 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.85D-03 NBF= 31 8 12 21 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 12 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/556894/Gau-6143.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=14233262. 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. Inv3: Mode=1 IEnd= 2500707. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 491. Iteration 1 A*A^-1 deviation from orthogonality is 2.78D-15 for 901 780. Iteration 1 A^-1*A deviation from unit magnitude is 2.78D-15 for 475. Iteration 1 A^-1*A deviation from orthogonality is 1.30D-15 for 910 849. Error on total polarization charges = 0.00560 SCF Done: E(RB3LYP) = -193.161507933 A.U. after 8 cycles NFock= 8 Conv=0.42D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000034267 0.000000000 -0.000058989 2 6 0.000096762 -0.000000000 -0.000055866 3 6 0.000068219 0.000000000 -0.000000181 4 1 0.000072524 -0.000000000 -0.000008263 5 1 -0.000075015 -0.000022786 0.000007288 6 1 -0.000075015 0.000022786 0.000007288 7 8 -0.000077523 0.000000000 0.000044758 8 1 0.000043418 -0.000000000 -0.000058676 9 1 -0.000043819 0.000022786 0.000061321 10 1 -0.000043819 -0.000022786 0.000061321 ------------------------------------------------------------------- Cartesian Forces: Max 0.000096762 RMS 0.000046640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000123763 RMS 0.000055698 Search for a local minimum. Step number 4 out of a maximum of 46 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= -1.15D-05 DEPred=-1.03D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-02 DXNew= 7.0844D-01 3.6210D-02 Trust test= 1.11D+00 RLast= 1.21D-02 DXMaxT set to 4.21D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.06923 0.07011 Eigenvalues --- 0.07011 0.07152 0.13246 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16872 0.21371 0.25000 Eigenvalues --- 0.28519 0.31269 0.34809 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34844 0.75038 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-7.05537798D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12470 -0.12470 Iteration 1 RMS(Cart)= 0.00099133 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000060 RMS(Int)= 0.00000016 ClnCor: largest displacement from symmetrization is 9.14D-13 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86479 -0.00001 0.00005 -0.00002 0.00002 2.86481 R2 2.06365 -0.00002 0.00005 -0.00009 -0.00005 2.06360 R3 2.07280 -0.00002 0.00001 -0.00007 -0.00006 2.07274 R4 2.07280 -0.00002 0.00001 -0.00007 -0.00006 2.07274 R5 2.86479 -0.00001 0.00005 -0.00002 0.00002 2.86481 R6 2.30829 0.00009 0.00007 -0.00001 0.00006 2.30835 R7 2.06365 -0.00002 0.00005 -0.00009 -0.00005 2.06360 R8 2.07280 -0.00002 0.00001 -0.00007 -0.00006 2.07274 R9 2.07280 -0.00002 0.00001 -0.00007 -0.00006 2.07274 A1 1.92305 0.00012 0.00056 0.00044 0.00101 1.92406 A2 1.92501 -0.00009 -0.00011 -0.00046 -0.00057 1.92444 A3 1.92501 -0.00009 -0.00011 -0.00046 -0.00057 1.92444 A4 1.91354 -0.00002 -0.00006 -0.00013 -0.00019 1.91335 A5 1.91354 -0.00002 -0.00006 -0.00013 -0.00019 1.91335 A6 1.86278 0.00009 -0.00025 0.00074 0.00048 1.86326 A7 2.03704 -0.00012 -0.00082 0.00003 -0.00079 2.03625 A8 2.12307 0.00006 0.00041 -0.00002 0.00040 2.12347 A9 2.12307 0.00006 0.00041 -0.00002 0.00040 2.12347 A10 1.92305 0.00012 0.00056 0.00044 0.00101 1.92406 A11 1.92501 -0.00009 -0.00011 -0.00046 -0.00057 1.92444 A12 1.92501 -0.00009 -0.00011 -0.00046 -0.00057 1.92444 A13 1.91354 -0.00002 -0.00006 -0.00013 -0.00019 1.91335 A14 1.91354 -0.00002 -0.00006 -0.00013 -0.00019 1.91335 A15 1.86278 0.00009 -0.00025 0.00074 0.00048 1.86326 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02664 -0.00000 0.00022 -0.00017 0.00005 -1.02659 D4 2.11495 -0.00000 0.00022 -0.00017 0.00005 2.11500 D5 1.02664 0.00000 -0.00022 0.00017 -0.00005 1.02659 D6 -2.11495 0.00000 -0.00022 0.00017 -0.00005 -2.11500 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02664 -0.00000 0.00022 -0.00017 0.00005 -1.02659 D9 1.02664 0.00000 -0.00022 0.00017 -0.00005 1.02659 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11495 -0.00000 0.00022 -0.00017 0.00005 2.11500 D12 -2.11495 0.00000 -0.00022 0.00017 -0.00005 -2.11500 Item Value Threshold Converged? Maximum Force 0.000124 0.000450 YES RMS Force 0.000056 0.000300 YES Maximum Displacement 0.002480 0.001800 NO RMS Displacement 0.000991 0.001200 YES Predicted change in Energy=-3.527867D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006473 0.000000 0.046355 2 6 0 -0.037596 -0.000000 1.561706 3 6 0 1.296771 -0.000000 2.281217 4 1 0 1.143020 -0.000000 3.362352 5 1 0 1.883968 -0.880320 1.992591 6 1 0 1.883968 0.880320 1.992591 7 8 0 -1.095468 -0.000000 2.172469 8 1 0 -1.006693 0.000000 -0.361060 9 1 0 0.550029 0.880320 -0.317860 10 1 0 0.550029 -0.880320 -0.317860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515992 0.000000 3 C 2.580597 1.515992 0.000000 4 H 3.505364 2.153179 1.092013 0.000000 5 H 2.843904 2.157089 1.096845 1.788914 0.000000 6 H 2.843904 2.157089 1.096845 1.788914 1.760641 7 O 2.394710 1.221526 2.394710 2.535084 3.111971 8 H 1.092013 2.153179 3.505364 4.299426 3.830217 9 H 1.096845 2.157089 2.843904 3.830217 3.196472 10 H 1.096845 2.157089 2.843904 3.830217 2.667879 6 7 8 9 10 6 H 0.000000 7 O 3.111971 0.000000 8 H 3.830217 2.535084 0.000000 9 H 2.667879 3.111971 1.788914 0.000000 10 H 3.196472 3.111971 1.788914 1.760641 0.000000 Stoichiometry C3H6O Framework group C2V[C2(CO),SGV(C2H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.290298 -0.614064 2 6 0 -0.000000 0.000000 0.181776 3 6 0 -0.000000 -1.290298 -0.614064 4 1 0 -0.000000 -2.149713 0.059656 5 1 0 -0.880320 -1.333940 -1.266905 6 1 0 0.880320 -1.333940 -1.266905 7 8 0 -0.000000 0.000000 1.403302 8 1 0 0.000000 2.149713 0.059656 9 1 0 0.880320 1.333940 -1.266905 10 1 0 -0.880320 1.333940 -1.266905 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0809608 8.4839084 4.8851107 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.9999978128 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.000000 1.290298 -0.614064 2 C 2 1.9255 1.100 -0.000000 0.000000 0.181776 3 C 3 1.9255 1.100 -0.000000 -1.290298 -0.614064 4 H 4 1.4430 1.100 -0.000000 -2.149713 0.059656 5 H 5 1.4430 1.100 -0.880320 -1.333940 -1.266905 6 H 6 1.4430 1.100 0.880320 -1.333940 -1.266905 7 O 7 1.7500 1.100 0.000000 0.000000 1.403302 8 H 8 1.4430 1.100 0.000000 2.149713 0.059656 9 H 9 1.4430 1.100 0.880320 1.333940 -1.266905 10 H 10 1.4430 1.100 -0.880320 1.333940 -1.266905 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.85D-03 NBF= 31 8 12 21 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 12 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/556894/Gau-6143.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=14233262. 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. Inv3: Mode=1 IEnd= 2500707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.22D-15 for 896. Iteration 1 A*A^-1 deviation from orthogonality is 1.58D-15 for 669 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.44D-15 for 896. Iteration 1 A^-1*A deviation from orthogonality is 1.08D-15 for 678 260. Error on total polarization charges = 0.00560 SCF Done: E(RB3LYP) = -193.161508312 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0095 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. 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 0.000037309 0.000000000 -0.000028885 2 6 -0.000009927 -0.000000000 0.000005731 3 6 0.000043669 0.000000000 -0.000017868 4 1 -0.000003834 -0.000000000 -0.000004395 5 1 -0.000016245 -0.000007388 0.000005856 6 1 -0.000016245 0.000007388 0.000005856 7 8 -0.000010229 0.000000000 0.000005906 8 1 0.000001890 -0.000000000 0.000005518 9 1 -0.000013194 0.000007388 0.000011141 10 1 -0.000013194 -0.000007388 0.000011141 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043669 RMS 0.000014379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021472 RMS 0.000008724 Search for a local minimum. Step number 5 out of a maximum of 46 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= -3.80D-07 DEPred=-3.53D-07 R= 1.08D+00 Trust test= 1.08D+00 RLast= 2.22D-03 DXMaxT set to 4.21D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.07006 0.07006 Eigenvalues --- 0.07137 0.07157 0.12881 0.15612 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.20849 0.25000 Eigenvalues --- 0.28519 0.31274 0.34705 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34850 0.76679 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-1.51507710D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.19214 -0.22393 0.03179 Iteration 1 RMS(Cart)= 0.00009375 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 4.11D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86481 0.00000 -0.00001 0.00002 0.00002 2.86483 R2 2.06360 -0.00000 -0.00002 0.00001 -0.00001 2.06359 R3 2.07274 -0.00000 -0.00002 -0.00000 -0.00002 2.07272 R4 2.07274 -0.00000 -0.00002 -0.00000 -0.00002 2.07272 R5 2.86481 0.00000 -0.00001 0.00002 0.00002 2.86483 R6 2.30835 0.00001 -0.00001 0.00003 0.00002 2.30837 R7 2.06360 -0.00000 -0.00002 0.00001 -0.00001 2.06359 R8 2.07274 -0.00000 -0.00002 -0.00000 -0.00002 2.07272 R9 2.07274 -0.00000 -0.00002 -0.00000 -0.00002 2.07272 A1 1.92406 -0.00001 0.00005 -0.00011 -0.00006 1.92399 A2 1.92444 -0.00001 -0.00008 0.00002 -0.00006 1.92438 A3 1.92444 -0.00001 -0.00008 0.00002 -0.00006 1.92438 A4 1.91335 0.00000 -0.00002 -0.00000 -0.00002 1.91333 A5 1.91335 0.00000 -0.00002 -0.00000 -0.00002 1.91333 A6 1.86326 0.00002 0.00016 0.00008 0.00024 1.86350 A7 2.03625 -0.00002 0.00006 -0.00018 -0.00013 2.03612 A8 2.12347 0.00001 -0.00003 0.00009 0.00006 2.12353 A9 2.12347 0.00001 -0.00003 0.00009 0.00006 2.12353 A10 1.92406 -0.00001 0.00005 -0.00011 -0.00006 1.92399 A11 1.92444 -0.00001 -0.00008 0.00002 -0.00006 1.92438 A12 1.92444 -0.00001 -0.00008 0.00002 -0.00006 1.92438 A13 1.91335 0.00000 -0.00002 -0.00000 -0.00002 1.91333 A14 1.91335 0.00000 -0.00002 -0.00000 -0.00002 1.91333 A15 1.86326 0.00002 0.00016 0.00008 0.00024 1.86350 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02659 -0.00001 -0.00005 -0.00006 -0.00011 -1.02670 D4 2.11500 -0.00001 -0.00005 -0.00006 -0.00011 2.11489 D5 1.02659 0.00001 0.00005 0.00006 0.00011 1.02670 D6 -2.11500 0.00001 0.00005 0.00006 0.00011 -2.11489 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02659 -0.00001 -0.00005 -0.00006 -0.00011 -1.02670 D9 1.02659 0.00001 0.00005 0.00006 0.00011 1.02670 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11500 -0.00001 -0.00005 -0.00006 -0.00011 2.11489 D12 -2.11500 0.00001 0.00005 0.00006 0.00011 -2.11489 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000194 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-1.087378D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.516 -DE/DX = 0.0 ! ! R2 R(1,8) 1.092 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.516 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2215 -DE/DX = 0.0 ! ! R7 R(3,4) 1.092 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.2403 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.2625 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.2625 -DE/DX = 0.0 ! ! A4 A(8,1,9) 109.627 -DE/DX = 0.0 ! ! A5 A(8,1,10) 109.627 -DE/DX = 0.0 ! ! A6 A(9,1,10) 106.7569 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6685 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.6658 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.6658 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.2403 -DE/DX = 0.0 ! ! A11 A(2,3,5) 110.2625 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.2625 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.627 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.627 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.7569 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -58.8192 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 121.1808 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 58.8192 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) -121.1808 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -58.8192 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 58.8192 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 121.1808 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -121.1808 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006473 0.000000 0.046355 2 6 0 -0.037596 -0.000000 1.561706 3 6 0 1.296771 -0.000000 2.281217 4 1 0 1.143020 -0.000000 3.362352 5 1 0 1.883968 -0.880320 1.992591 6 1 0 1.883968 0.880320 1.992591 7 8 0 -1.095468 -0.000000 2.172469 8 1 0 -1.006693 0.000000 -0.361060 9 1 0 0.550029 0.880320 -0.317860 10 1 0 0.550029 -0.880320 -0.317860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515992 0.000000 3 C 2.580597 1.515992 0.000000 4 H 3.505364 2.153179 1.092013 0.000000 5 H 2.843904 2.157089 1.096845 1.788914 0.000000 6 H 2.843904 2.157089 1.096845 1.788914 1.760641 7 O 2.394710 1.221526 2.394710 2.535084 3.111971 8 H 1.092013 2.153179 3.505364 4.299426 3.830217 9 H 1.096845 2.157089 2.843904 3.830217 3.196472 10 H 1.096845 2.157089 2.843904 3.830217 2.667879 6 7 8 9 10 6 H 0.000000 7 O 3.111971 0.000000 8 H 3.830217 2.535084 0.000000 9 H 2.667879 3.111971 1.788914 0.000000 10 H 3.196472 3.111971 1.788914 1.760641 0.000000 Stoichiometry C3H6O Framework group C2V[C2(CO),SGV(C2H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.290298 -0.614064 2 6 0 -0.000000 -0.000000 0.181776 3 6 0 -0.000000 -1.290298 -0.614064 4 1 0 0.000000 -2.149713 0.059656 5 1 0 -0.880320 -1.333940 -1.266905 6 1 0 0.880320 -1.333940 -1.266905 7 8 0 -0.000000 -0.000000 1.403302 8 1 0 0.000000 2.149713 0.059656 9 1 0 0.880320 1.333940 -1.266905 10 1 0 -0.880320 1.333940 -1.266905 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0809608 8.4839084 4.8851107 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14036 -10.28097 -10.18488 -10.18487 -1.03825 Alpha occ. eigenvalues -- -0.76449 -0.70526 -0.53020 -0.45542 -0.45402 Alpha occ. eigenvalues -- -0.44956 -0.39648 -0.39256 -0.37527 -0.34872 Alpha occ. eigenvalues -- -0.24954 Alpha virt. eigenvalues -- -0.01375 0.09842 0.14125 0.15787 0.17146 Alpha virt. eigenvalues -- 0.18140 0.18579 0.20451 0.29441 0.31868 Alpha virt. eigenvalues -- 0.50020 0.54006 0.56962 0.57770 0.58189 Alpha virt. eigenvalues -- 0.67999 0.70298 0.70780 0.77818 0.79018 Alpha virt. eigenvalues -- 0.84014 0.85972 0.89503 0.90496 0.92479 Alpha virt. eigenvalues -- 0.94501 0.96791 1.00740 1.08623 1.18094 Alpha virt. eigenvalues -- 1.40556 1.42226 1.43156 1.55495 1.76554 Alpha virt. eigenvalues -- 1.78148 1.78591 1.80533 1.90621 1.93767 Alpha virt. eigenvalues -- 2.02910 2.07833 2.11725 2.20214 2.21366 Alpha virt. eigenvalues -- 2.36095 2.41304 2.48597 2.58682 2.69404 Alpha virt. eigenvalues -- 2.93958 2.97105 3.93275 4.09128 4.27615 Alpha virt. eigenvalues -- 4.44442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.358363 0.327845 -0.135989 0.006219 0.002683 0.002683 2 C 0.327845 4.400627 0.327845 -0.020485 -0.019584 -0.019584 3 C -0.135989 0.327845 5.358363 0.348776 0.352214 0.352214 4 H 0.006219 -0.020485 0.348776 0.532034 -0.021683 -0.021683 5 H 0.002683 -0.019584 0.352214 -0.021683 0.524473 -0.025036 6 H 0.002683 -0.019584 0.352214 -0.021683 -0.025036 0.524473 7 O -0.085084 0.603851 -0.085084 0.005301 0.001533 0.001533 8 H 0.348776 -0.020485 0.006219 -0.000187 -0.000119 -0.000119 9 H 0.352214 -0.019584 0.002683 -0.000119 -0.000345 0.000922 10 H 0.352214 -0.019584 0.002683 -0.000119 0.000922 -0.000345 7 8 9 10 1 C -0.085084 0.348776 0.352214 0.352214 2 C 0.603851 -0.020485 -0.019584 -0.019584 3 C -0.085084 0.006219 0.002683 0.002683 4 H 0.005301 -0.000187 -0.000119 -0.000119 5 H 0.001533 -0.000119 -0.000345 0.000922 6 H 0.001533 -0.000119 0.000922 -0.000345 7 O 8.032531 0.005301 0.001533 0.001533 8 H 0.005301 0.532034 -0.021683 -0.021683 9 H 0.001533 -0.021683 0.524473 -0.025036 10 H 0.001533 -0.021683 -0.025036 0.524473 Mulliken charges: 1 1 C -0.529927 2 C 0.459138 3 C -0.529927 4 H 0.171947 5 H 0.184942 6 H 0.184942 7 O -0.482946 8 H 0.171947 9 H 0.184942 10 H 0.184942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011904 2 C 0.459138 3 C 0.011904 7 O -0.482946 Electronic spatial extent (au): = 292.8838 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -3.5726 Tot= 3.5726 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6614 YY= -23.2731 ZZ= -28.3457 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4320 YY= 1.8203 ZZ= -3.2523 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -4.0890 XYY= 0.0000 XXY= -0.0000 XXZ= -0.2182 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.3732 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5028 YYYY= -193.6637 ZZZZ= -148.7631 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -38.7545 XXZZ= -26.0592 YYZZ= -56.0552 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.189999978128D+02 E-N=-6.880663432147D+02 KE= 1.913408087049D+02 Symmetry A1 KE= 1.396842604648D+02 Symmetry A2 KE= 2.037192695368D+00 Symmetry B1 KE= 5.603887475622D+00 Symmetry B2 KE= 4.401546806902D+01 B after Tr= 0.016485 -0.000000 -0.009518 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,D2,0 H,3,B5,2,A4,1,D3,0 O,2,B6,1,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 Variables: B1=1.51599196 B2=1.51599196 B3=1.0920126 B4=1.09684525 B5=1.09684525 B6=1.22152599 B7=1.0920126 B8=1.09684525 B9=1.09684525 A1=116.66845852 A2=110.24030615 A3=110.26250424 A4=110.26250424 A5=121.66577074 A6=110.24030615 A7=110.26250424 A8=110.26250424 D1=180. D2=-58.81915273 D3=58.81915273 D4=180. D5=180. D6=-58.81915273 D7=58.81915273 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C3H6O1\BESSELMAN\18-Jan-2021 \0\\#N B3LYP/6-31G(d) OPT FREQ SCRF=(PCM,Solvent=Water) Geom=Connectiv ity\\C3H6O acetone in water\\0,1\C,0.0064728121,0.,0.0463545758\C,-0.0 375956923,0.,1.5617058831\C,1.2967712877,0.,2.2812170924\H,1.143020033 8,0.,3.3623517098\H,1.8839684256,-0.8803204425,1.9925911352\H,1.883968 4256,0.8803204425,1.9925911352\O,-1.0954682308,0.,2.1724688779\H,-1.00 66928584,0.,-0.3610602412\H,0.5500287922,0.8803204425,-0.3178600841\H, 0.5500287922,-0.8803204425,-0.3178600841\\Version=ES64L-G16RevC.01\Sta te=1-A1\HF=-193.1615083\RMSD=2.913e-09\RMSF=1.438e-05\Dipole=1.2172514 ,0.,-0.7027805\Quadrupole=-1.4751803,1.0646924,0.4104879,0.,1.6330365, 0.\PG=C02V [C2(C1O1),SGV(C2H2),X(H4)]\\@ The archive entry for this job was punched. CLIMB THE MOUNTAINS AND GET THEIR GOOD TIDINGS. NATURE'S PEACE WILL FLOW INTO YOU AS SUNSHINE FLOWS INTO TREES. THE WINDS WILL BLOW THEIR OWN FRESHNESS INTO YOU, AND CARES WILL DROP OFF LIKE AUTUMN LEAVES. -- JOHN MUIR Job cpu time: 0 days 0 hours 5 minutes 23.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 28.9 seconds. File lengths (MBytes): RWF= 22 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 13:25:51 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556894/Gau-6143.chk" ---------------------- C3H6O acetone in water ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0064728121,0.,0.0463545758 C,0,-0.0375956923,0.,1.5617058831 C,0,1.2967712877,0.,2.2812170924 H,0,1.1430200338,0.,3.3623517098 H,0,1.8839684256,-0.8803204425,1.9925911352 H,0,1.8839684256,0.8803204425,1.9925911352 O,0,-1.0954682308,0.,2.1724688779 H,0,-1.0066928584,0.,-0.3610602412 H,0,0.5500287922,0.8803204425,-0.3178600841 H,0,0.5500287922,-0.8803204425,-0.3178600841 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.516 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.092 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0968 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0968 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.516 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.2215 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.092 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0968 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0968 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 110.2403 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.2625 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 110.2625 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 109.627 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 109.627 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 106.7569 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.6685 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.6658 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 121.6658 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.2403 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 110.2625 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 110.2625 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 109.627 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 109.627 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 106.7569 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) -58.8192 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,7) 121.1808 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) 58.8192 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,7) -121.1808 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -58.8192 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 58.8192 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 121.1808 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -121.1808 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 0.006473 0.000000 0.046355 2 6 0 -0.037596 -0.000000 1.561706 3 6 0 1.296771 -0.000000 2.281217 4 1 0 1.143020 -0.000000 3.362352 5 1 0 1.883968 -0.880320 1.992591 6 1 0 1.883968 0.880320 1.992591 7 8 0 -1.095468 -0.000000 2.172469 8 1 0 -1.006693 0.000000 -0.361060 9 1 0 0.550029 0.880320 -0.317860 10 1 0 0.550029 -0.880320 -0.317860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515992 0.000000 3 C 2.580597 1.515992 0.000000 4 H 3.505364 2.153179 1.092013 0.000000 5 H 2.843904 2.157089 1.096845 1.788914 0.000000 6 H 2.843904 2.157089 1.096845 1.788914 1.760641 7 O 2.394710 1.221526 2.394710 2.535084 3.111971 8 H 1.092013 2.153179 3.505364 4.299426 3.830217 9 H 1.096845 2.157089 2.843904 3.830217 3.196472 10 H 1.096845 2.157089 2.843904 3.830217 2.667879 6 7 8 9 10 6 H 0.000000 7 O 3.111971 0.000000 8 H 3.830217 2.535084 0.000000 9 H 2.667879 3.111971 1.788914 0.000000 10 H 3.196472 3.111971 1.788914 1.760641 0.000000 Stoichiometry C3H6O Framework group C2V[C2(CO),SGV(C2H2),X(H4)] Deg. of freedom 8 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.290298 -0.614064 2 6 0 0.000000 0.000000 0.181776 3 6 0 -0.000000 -1.290298 -0.614064 4 1 0 0.000000 -2.149713 0.059656 5 1 0 -0.880320 -1.333940 -1.266905 6 1 0 0.880320 -1.333940 -1.266905 7 8 0 0.000000 0.000000 1.403302 8 1 0 0.000000 2.149713 0.059656 9 1 0 0.880320 1.333940 -1.266905 10 1 0 -0.880320 1.333940 -1.266905 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0809608 8.4839084 4.8851107 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.9999978128 Hartrees. NAtoms= 10 NActive= 10 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 10. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -0.000000 1.290298 -0.614064 2 C 2 1.9255 1.100 0.000000 -0.000000 0.181776 3 C 3 1.9255 1.100 -0.000000 -1.290298 -0.614064 4 H 4 1.4430 1.100 0.000000 -2.149713 0.059656 5 H 5 1.4430 1.100 -0.880320 -1.333940 -1.266905 6 H 6 1.4430 1.100 0.880320 -1.333940 -1.266905 7 O 7 1.7500 1.100 0.000000 -0.000000 1.403302 8 H 8 1.4430 1.100 0.000000 2.149713 0.059656 9 H 9 1.4430 1.100 0.880320 1.333940 -1.266905 10 H 10 1.4430 1.100 -0.880320 1.333940 -1.266905 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 72 RedAO= T EigKep= 4.85D-03 NBF= 31 8 12 21 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 12 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/556894/Gau-6143.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=14233262. 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. Inv3: Mode=1 IEnd= 2500707. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 897. Iteration 1 A*A^-1 deviation from orthogonality is 1.43D-15 for 836 139. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 897. Iteration 1 A^-1*A deviation from orthogonality is 1.14D-15 for 907 416. Error on total polarization charges = 0.00560 SCF Done: E(RB3LYP) = -193.161508312 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. 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=1111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) 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=14200839. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 4.98D-15 5.56D-09 XBig12= 3.22D+01 4.13D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.98D-15 5.56D-09 XBig12= 8.85D+00 9.21D-01. 18 vectors produced by pass 2 Test12= 4.98D-15 5.56D-09 XBig12= 8.68D-02 5.63D-02. 18 vectors produced by pass 3 Test12= 4.98D-15 5.56D-09 XBig12= 5.83D-04 4.15D-03. 18 vectors produced by pass 4 Test12= 4.98D-15 5.56D-09 XBig12= 1.26D-06 2.48D-04. 14 vectors produced by pass 5 Test12= 4.98D-15 5.56D-09 XBig12= 1.28D-09 7.36D-06. 3 vectors produced by pass 6 Test12= 4.98D-15 5.56D-09 XBig12= 1.07D-12 2.50D-07. 1 vectors produced by pass 7 Test12= 4.98D-15 5.56D-09 XBig12= 1.24D-15 8.57D-09. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 108 with 18 vectors. Isotropic polarizability for W= 0.000000 41.09 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.14036 -10.28097 -10.18488 -10.18487 -1.03825 Alpha occ. eigenvalues -- -0.76449 -0.70526 -0.53020 -0.45542 -0.45402 Alpha occ. eigenvalues -- -0.44956 -0.39648 -0.39256 -0.37527 -0.34872 Alpha occ. eigenvalues -- -0.24954 Alpha virt. eigenvalues -- -0.01375 0.09842 0.14125 0.15787 0.17146 Alpha virt. eigenvalues -- 0.18140 0.18579 0.20451 0.29441 0.31868 Alpha virt. eigenvalues -- 0.50020 0.54006 0.56962 0.57770 0.58189 Alpha virt. eigenvalues -- 0.67999 0.70298 0.70780 0.77818 0.79018 Alpha virt. eigenvalues -- 0.84014 0.85972 0.89503 0.90496 0.92479 Alpha virt. eigenvalues -- 0.94501 0.96791 1.00740 1.08623 1.18094 Alpha virt. eigenvalues -- 1.40556 1.42226 1.43156 1.55495 1.76554 Alpha virt. eigenvalues -- 1.78148 1.78591 1.80533 1.90621 1.93767 Alpha virt. eigenvalues -- 2.02910 2.07833 2.11725 2.20214 2.21366 Alpha virt. eigenvalues -- 2.36095 2.41304 2.48597 2.58682 2.69404 Alpha virt. eigenvalues -- 2.93958 2.97105 3.93275 4.09128 4.27615 Alpha virt. eigenvalues -- 4.44442 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.358363 0.327845 -0.135989 0.006219 0.002683 0.002683 2 C 0.327845 4.400627 0.327845 -0.020485 -0.019584 -0.019584 3 C -0.135989 0.327845 5.358363 0.348776 0.352214 0.352214 4 H 0.006219 -0.020485 0.348776 0.532034 -0.021683 -0.021683 5 H 0.002683 -0.019584 0.352214 -0.021683 0.524473 -0.025036 6 H 0.002683 -0.019584 0.352214 -0.021683 -0.025036 0.524473 7 O -0.085084 0.603851 -0.085084 0.005301 0.001533 0.001533 8 H 0.348776 -0.020485 0.006219 -0.000187 -0.000119 -0.000119 9 H 0.352214 -0.019584 0.002683 -0.000119 -0.000345 0.000922 10 H 0.352214 -0.019584 0.002683 -0.000119 0.000922 -0.000345 7 8 9 10 1 C -0.085084 0.348776 0.352214 0.352214 2 C 0.603851 -0.020485 -0.019584 -0.019584 3 C -0.085084 0.006219 0.002683 0.002683 4 H 0.005301 -0.000187 -0.000119 -0.000119 5 H 0.001533 -0.000119 -0.000345 0.000922 6 H 0.001533 -0.000119 0.000922 -0.000345 7 O 8.032531 0.005301 0.001533 0.001533 8 H 0.005301 0.532034 -0.021683 -0.021683 9 H 0.001533 -0.021683 0.524473 -0.025036 10 H 0.001533 -0.021683 -0.025036 0.524473 Mulliken charges: 1 1 C -0.529927 2 C 0.459138 3 C -0.529927 4 H 0.171947 5 H 0.184942 6 H 0.184942 7 O -0.482946 8 H 0.171947 9 H 0.184942 10 H 0.184942 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011904 2 C 0.459138 3 C 0.011904 7 O -0.482946 APT charges: 1 1 C -0.137504 2 C 0.988490 3 C -0.137504 4 H -0.003087 5 H 0.027476 6 H 0.027476 7 O -0.817213 8 H -0.003087 9 H 0.027476 10 H 0.027476 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.085638 2 C 0.988490 3 C -0.085638 7 O -0.817213 Electronic spatial extent (au): = 292.8839 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.5726 Tot= 3.5726 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.6614 YY= -23.2731 ZZ= -28.3457 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4320 YY= 1.8203 ZZ= -3.2523 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -4.0890 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2182 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.3732 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -34.5028 YYYY= -193.6637 ZZZZ= -148.7631 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -38.7545 XXZZ= -26.0592 YYZZ= -56.0552 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.189999978128D+02 E-N=-6.880663419130D+02 KE= 1.913408082744D+02 Symmetry A1 KE= 1.396842602585D+02 Symmetry A2 KE= 2.037192679495D+00 Symmetry B1 KE= 5.603887410902D+00 Symmetry B2 KE= 4.401546792545D+01 Exact polarizability: 32.491 0.000 42.519 -0.000 -0.000 48.264 Approx polarizability: 36.895 -0.000 42.408 -0.000 -0.000 60.741 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 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 --- -44.0722 -29.8216 -9.4603 -9.2480 0.0016 0.0018 Low frequencies --- 0.0018 139.8781 382.7637 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 1.0388135 5.4502615 3.6128005 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A2 B1 A1 Frequencies -- -40.0549 139.8779 382.7637 Red. masses -- 1.0173 1.1286 2.2073 Frc consts -- 0.0010 0.0130 0.1905 IR Inten -- 0.0000 0.3194 1.8142 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.04 -0.00 -0.00 -0.00 0.16 0.10 2 6 -0.00 -0.00 -0.00 0.02 0.00 0.00 -0.00 -0.00 -0.13 3 6 -0.02 -0.00 0.00 0.04 0.00 -0.00 0.00 -0.16 0.10 4 1 0.35 -0.00 0.00 0.41 -0.00 -0.00 0.00 0.06 0.38 5 1 -0.26 -0.15 0.32 -0.20 -0.16 0.32 -0.01 -0.37 0.12 6 1 -0.26 0.15 -0.32 -0.20 0.16 -0.32 0.01 -0.37 0.12 7 8 0.00 0.00 -0.00 -0.08 0.00 0.00 -0.00 0.00 -0.13 8 1 -0.35 -0.00 0.00 0.41 0.00 -0.00 0.00 -0.06 0.38 9 1 0.26 0.15 0.32 -0.20 -0.16 -0.32 0.01 0.37 0.12 10 1 0.26 -0.15 -0.32 -0.20 0.16 0.32 -0.01 0.37 0.12 4 5 6 B1 B2 A1 Frequencies -- 495.1097 531.2141 792.8412 Red. masses -- 2.0060 3.5782 3.6245 Frc consts -- 0.2897 0.5949 1.3424 IR Inten -- 0.6156 23.1894 1.4429 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 0.00 -0.12 0.16 0.00 0.27 -0.13 2 6 0.28 -0.00 -0.00 -0.00 -0.14 -0.00 -0.00 0.00 0.14 3 6 -0.02 -0.00 -0.00 0.00 -0.12 -0.16 -0.00 -0.27 -0.13 4 1 -0.31 -0.00 -0.00 0.00 -0.34 -0.44 0.00 -0.42 -0.32 5 1 -0.15 0.36 0.15 0.01 0.08 -0.19 0.00 -0.18 -0.15 6 1 -0.15 -0.36 -0.15 -0.01 0.08 -0.19 -0.00 -0.18 -0.15 7 8 -0.10 0.00 -0.00 0.00 0.31 -0.00 0.00 0.00 0.17 8 1 -0.31 -0.00 0.00 0.00 -0.34 0.44 -0.00 0.42 -0.32 9 1 -0.15 0.36 -0.15 0.01 0.08 0.19 -0.00 0.18 -0.15 10 1 -0.15 -0.36 0.15 -0.01 0.08 0.19 0.00 0.18 -0.15 7 8 9 A2 B2 A1 Frequencies -- 896.0561 902.2275 1096.7444 Red. masses -- 1.2115 1.5669 1.5538 Frc consts -- 0.5731 0.7515 1.1012 IR Inten -- 0.0000 7.9393 0.0112 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.00 -0.00 -0.03 0.13 -0.00 -0.06 -0.12 2 6 -0.00 -0.00 0.00 0.00 0.11 0.00 0.00 0.00 0.03 3 6 0.10 -0.00 -0.00 -0.00 -0.03 -0.13 -0.00 0.06 -0.12 4 1 -0.23 -0.00 -0.00 -0.00 0.28 0.27 0.00 0.40 0.33 5 1 -0.11 0.38 0.24 -0.04 -0.40 -0.05 -0.07 -0.31 0.01 6 1 -0.11 -0.38 -0.24 0.04 -0.40 -0.05 0.07 -0.31 0.01 7 8 0.00 0.00 0.00 -0.00 0.02 -0.00 -0.00 -0.00 0.10 8 1 0.23 -0.00 0.00 -0.00 0.28 -0.27 -0.00 -0.40 0.33 9 1 0.11 -0.38 0.24 -0.04 -0.40 0.05 0.07 0.31 0.01 10 1 0.11 0.38 -0.24 0.04 -0.40 0.05 -0.07 0.31 0.01 10 11 12 B1 B2 A1 Frequencies -- 1130.6638 1247.0120 1407.7516 Red. masses -- 1.9528 2.7551 1.2205 Frc consts -- 1.4709 2.5242 1.4251 IR Inten -- 9.2526 105.3891 30.2573 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.00 0.00 -0.10 -0.04 -0.00 0.08 -0.06 2 6 0.23 -0.00 -0.00 0.00 0.36 -0.00 0.00 0.00 0.01 3 6 -0.13 -0.00 0.00 0.00 -0.10 0.04 0.00 -0.08 -0.06 4 1 0.29 -0.00 -0.00 -0.00 -0.44 -0.39 -0.00 0.18 0.27 5 1 0.11 -0.31 -0.27 0.13 -0.03 -0.15 -0.20 0.34 0.20 6 1 0.11 0.31 0.27 -0.13 -0.03 -0.15 0.20 0.34 0.20 7 8 -0.04 0.00 -0.00 0.00 -0.06 -0.00 -0.00 -0.00 -0.00 8 1 0.29 0.00 -0.00 -0.00 -0.44 0.39 0.00 -0.18 0.27 9 1 0.11 -0.31 0.27 0.13 -0.03 0.15 0.20 -0.34 0.20 10 1 0.11 0.31 -0.27 -0.13 -0.03 0.15 -0.20 -0.34 0.20 13 14 15 B2 B2 A2 Frequencies -- 1410.6472 1479.6052 1481.2909 Red. masses -- 1.4183 1.0440 1.0506 Frc consts -- 1.6629 1.3467 1.3583 IR Inten -- 79.1306 0.9130 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.11 -0.06 0.00 0.03 0.02 0.04 -0.00 -0.00 2 6 -0.00 -0.08 0.00 0.00 0.01 -0.00 -0.00 -0.00 0.00 3 6 0.00 0.11 0.06 0.00 0.03 -0.02 -0.04 0.00 -0.00 4 1 -0.00 -0.15 -0.27 -0.00 -0.17 -0.27 0.52 -0.00 -0.00 5 1 0.18 -0.37 -0.16 -0.26 -0.12 0.34 0.04 0.31 -0.12 6 1 -0.18 -0.37 -0.16 0.26 -0.12 0.34 0.04 -0.31 0.12 7 8 0.00 0.01 -0.00 -0.00 -0.01 0.00 0.00 0.00 -0.00 8 1 -0.00 -0.15 0.27 -0.00 -0.17 0.27 -0.52 0.00 -0.00 9 1 0.18 -0.37 0.16 -0.26 -0.12 -0.34 -0.04 -0.31 -0.12 10 1 -0.18 -0.37 0.16 0.26 -0.12 -0.34 -0.04 0.31 0.12 16 17 18 A1 B1 A1 Frequencies -- 1485.6327 1505.1908 1791.9617 Red. masses -- 1.0729 1.0437 9.3361 Frc consts -- 1.3952 1.3932 17.6633 IR Inten -- 44.3551 23.4924 263.8351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.04 -0.02 -0.03 0.00 0.00 0.00 0.01 -0.04 2 6 -0.00 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.70 3 6 0.00 0.04 -0.02 -0.03 0.00 -0.00 0.00 -0.01 -0.04 4 1 -0.00 -0.18 -0.28 0.50 -0.00 -0.00 -0.00 0.16 0.21 5 1 -0.25 -0.15 0.33 0.03 0.34 -0.10 0.10 -0.08 -0.16 6 1 0.25 -0.15 0.33 0.03 -0.34 0.10 -0.10 -0.08 -0.16 7 8 0.00 -0.00 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.44 8 1 0.00 0.18 -0.28 0.50 -0.00 0.00 -0.00 -0.16 0.21 9 1 0.25 0.15 0.33 0.03 0.34 0.10 -0.10 0.08 -0.16 10 1 -0.25 0.15 0.33 0.03 -0.34 -0.10 0.10 0.08 -0.16 19 20 21 B2 A1 A2 Frequencies -- 3049.2388 3056.7475 3107.8122 Red. masses -- 1.0373 1.0372 1.0996 Frc consts -- 5.6826 5.7102 6.2575 IR Inten -- 2.1143 3.7459 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 -0.00 0.02 -0.03 0.06 -0.00 -0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 3 6 0.00 -0.02 -0.03 0.00 -0.02 -0.03 -0.06 0.00 -0.00 4 1 0.00 0.22 -0.18 0.00 0.23 -0.19 -0.01 -0.00 0.00 5 1 0.37 0.01 0.27 0.37 0.01 0.26 0.39 0.02 0.30 6 1 -0.37 0.01 0.27 -0.37 0.01 0.26 0.39 -0.02 -0.30 7 8 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 8 1 0.00 0.22 0.18 -0.00 -0.23 -0.19 0.01 0.00 0.00 9 1 0.37 0.01 -0.27 -0.37 -0.01 0.26 -0.39 -0.02 0.30 10 1 -0.37 0.01 -0.27 0.37 -0.01 0.26 -0.39 0.02 -0.30 22 23 24 B1 B2 A1 Frequencies -- 3115.4939 3161.2197 3162.2049 Red. masses -- 1.0998 1.1030 1.1034 Frc consts -- 6.2897 6.4945 6.5008 IR Inten -- 20.9712 24.1281 16.3341 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 0.00 -0.00 -0.04 -0.05 0.00 0.04 0.05 2 6 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.06 0.00 -0.00 -0.00 -0.04 0.05 -0.00 -0.04 0.05 4 1 -0.01 -0.00 0.00 -0.00 0.51 -0.40 0.00 0.50 -0.40 5 1 0.39 0.02 0.30 -0.16 -0.01 -0.11 -0.17 -0.01 -0.12 6 1 0.39 -0.02 -0.30 0.16 -0.01 -0.11 0.17 -0.01 -0.12 7 8 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 -0.01 -0.00 -0.00 -0.00 0.51 0.40 -0.00 -0.50 -0.40 9 1 0.39 0.02 -0.30 -0.16 -0.01 0.11 0.17 0.01 -0.12 10 1 0.39 -0.02 0.30 0.16 -0.01 0.11 -0.17 0.01 -0.12 ------------------- - 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 8 and mass 15.99491 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 Molecular mass: 58.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 179.024722 212.725210 369.437113 X 0.000000 0.000000 1.000000 Y 1.000000 0.000000 -0.000000 Z -0.000000 1.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.48381 0.40716 0.23445 Rotational constants (GHZ): 10.08096 8.48391 4.88511 1 imaginary frequencies ignored. Zero-point vibrational energy 220288.2 (Joules/Mol) 52.65014 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 201.25 550.71 712.35 764.30 1140.72 (Kelvin) 1289.22 1298.10 1577.97 1626.77 1794.17 2025.44 2029.61 2128.82 2131.25 2137.49 2165.63 2578.23 4387.17 4397.98 4471.45 4482.50 4548.29 4549.71 Zero-point correction= 0.083903 (Hartree/Particle) Thermal correction to Energy= 0.088440 Thermal correction to Enthalpy= 0.089384 Thermal correction to Gibbs Free Energy= 0.057694 Sum of electronic and zero-point Energies= -193.077605 Sum of electronic and thermal Energies= -193.073069 Sum of electronic and thermal Enthalpies= -193.072124 Sum of electronic and thermal Free Energies= -193.103815 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.497 14.747 66.698 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.096 Rotational 0.889 2.981 22.780 Vibrational 53.719 8.786 5.822 Vibration 1 0.615 1.913 2.806 Vibration 2 0.752 1.507 1.028 Vibration 3 0.851 1.261 0.670 Vibration 4 0.886 1.181 0.584 Q Log10(Q) Ln(Q) Total Bot 0.290285D-26 -26.537175 -61.104104 Total V=0 0.113670D+13 12.055646 27.759151 Vib (Bot) 0.786696D-38 -38.104193 -87.738146 Vib (Bot) 1 0.145371D+01 0.162478 0.374120 Vib (Bot) 2 0.471453D+00 -0.326561 -0.751935 Vib (Bot) 3 0.333390D+00 -0.477047 -1.098441 Vib (Bot) 4 0.300722D+00 -0.521835 -1.201569 Vib (V=0) 0.308055D+01 0.488628 1.125109 Vib (V=0) 1 0.203730D+01 0.309054 0.711623 Vib (V=0) 2 0.118722D+01 0.074530 0.171612 Vib (V=0) 3 0.110096D+01 0.041770 0.096180 Vib (V=0) 4 0.108347D+01 0.034816 0.080166 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173806D+08 7.240066 16.670868 Rotational 0.212301D+05 4.326952 9.963175 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000037307 0.000000000 -0.000028870 2 6 -0.000009961 -0.000000000 0.000005751 3 6 0.000043655 0.000000000 -0.000017874 4 1 -0.000003831 -0.000000000 -0.000004395 5 1 -0.000016242 -0.000007389 0.000005857 6 1 -0.000016242 0.000007389 0.000005857 7 8 -0.000010190 0.000000000 0.000005883 8 1 0.000001891 -0.000000000 0.000005515 9 1 -0.000013193 0.000007389 0.000011138 10 1 -0.000013193 -0.000007389 0.000011138 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043655 RMS 0.000014376 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021476 RMS 0.000008722 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 --- -0.00014 0.00121 0.02863 0.05416 0.05568 Eigenvalues --- 0.05584 0.05895 0.12292 0.12396 0.12734 Eigenvalues --- 0.12914 0.13030 0.14307 0.21413 0.21718 Eigenvalues --- 0.30005 0.30426 0.33632 0.33824 0.34355 Eigenvalues --- 0.34421 0.35146 0.35292 0.83777 Eigenvalue 1 is -1.37D-04 should be greater than 0.000000 Eigenvector: D4 D6 D3 D5 D8 1 0.29851 0.29851 0.29851 0.29851 0.29851 D9 D11 D12 D2 D1 1 0.29851 0.29851 0.29851 0.26653 0.26653 Angle between quadratic step and forces= 29.05 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008750 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.73D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86481 0.00000 0.00000 0.00004 0.00004 2.86485 R2 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R3 2.07274 -0.00000 0.00000 -0.00002 -0.00002 2.07271 R4 2.07274 -0.00000 0.00000 -0.00002 -0.00002 2.07271 R5 2.86481 0.00000 0.00000 0.00004 0.00004 2.86485 R6 2.30835 0.00001 0.00000 0.00000 0.00000 2.30835 R7 2.06360 -0.00000 0.00000 -0.00000 -0.00000 2.06360 R8 2.07274 -0.00000 0.00000 -0.00002 -0.00002 2.07271 R9 2.07274 -0.00000 0.00000 -0.00002 -0.00002 2.07271 A1 1.92406 -0.00001 0.00000 -0.00007 -0.00007 1.92399 A2 1.92444 -0.00001 0.00000 -0.00007 -0.00007 1.92438 A3 1.92444 -0.00001 0.00000 -0.00007 -0.00007 1.92438 A4 1.91335 0.00000 0.00000 -0.00002 -0.00002 1.91333 A5 1.91335 0.00000 0.00000 -0.00002 -0.00002 1.91333 A6 1.86326 0.00002 0.00000 0.00026 0.00026 1.86352 A7 2.03625 -0.00002 0.00000 -0.00011 -0.00011 2.03614 A8 2.12347 0.00001 0.00000 0.00006 0.00006 2.12352 A9 2.12347 0.00001 0.00000 0.00006 0.00006 2.12352 A10 1.92406 -0.00001 0.00000 -0.00007 -0.00007 1.92399 A11 1.92444 -0.00001 0.00000 -0.00007 -0.00007 1.92438 A12 1.92444 -0.00001 0.00000 -0.00007 -0.00007 1.92438 A13 1.91335 0.00000 0.00000 -0.00002 -0.00002 1.91333 A14 1.91335 0.00000 0.00000 -0.00002 -0.00002 1.91333 A15 1.86326 0.00002 0.00000 0.00026 0.00026 1.86352 D1 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D2 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.02659 -0.00001 0.00000 -0.00012 -0.00012 -1.02671 D4 2.11500 -0.00001 0.00000 -0.00012 -0.00012 2.11489 D5 1.02659 0.00001 0.00000 0.00012 0.00012 1.02671 D6 -2.11500 0.00001 0.00000 0.00012 0.00012 -2.11489 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02659 -0.00001 0.00000 -0.00012 -0.00012 -1.02671 D9 1.02659 0.00001 0.00000 0.00012 0.00012 1.02671 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11500 -0.00001 0.00000 -0.00012 -0.00012 2.11489 D12 -2.11500 0.00001 0.00000 0.00012 0.00012 -2.11489 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000174 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-1.261250D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.516 -DE/DX = 0.0 ! ! R2 R(1,8) 1.092 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0968 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0968 -DE/DX = 0.0 ! ! R5 R(2,3) 1.516 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2215 -DE/DX = 0.0 ! ! R7 R(3,4) 1.092 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0968 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0968 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.2403 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.2625 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.2625 -DE/DX = 0.0 ! ! A4 A(8,1,9) 109.627 -DE/DX = 0.0 ! ! A5 A(8,1,10) 109.627 -DE/DX = 0.0 ! ! A6 A(9,1,10) 106.7569 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6685 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.6658 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.6658 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.2403 -DE/DX = 0.0 ! ! A11 A(2,3,5) 110.2625 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.2625 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.627 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.627 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.7569 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) 180.0 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 0.0 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) -58.8192 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 121.1808 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 58.8192 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) -121.1808 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -58.8192 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 58.8192 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 121.1808 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -121.1808 -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 0.140556D+01 0.357258D+01 0.119168D+02 x 0.121725D+01 0.309394D+01 0.103203D+02 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.702780D+00 -0.178629D+01 -0.595842D+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 0.410913D+02 0.608910D+01 0.677504D+01 aniso 0.138264D+02 0.204886D+01 0.227967D+01 xx 0.468277D+02 0.693914D+01 0.772084D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.324912D+02 0.481470D+01 0.535708D+01 zx -0.248785D+01 -0.368662D+00 -0.410192D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.439549D+02 0.651345D+01 0.724719D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.08197754 -0.00000000 -0.03320564 6 2.52028828 -0.00000000 -1.53712546 6 4.95859902 -0.00000000 -0.03320564 1 6.58265689 -0.00000000 -1.30635155 1 5.04106885 1.66356454 1.20048433 1 5.04106885 -1.66356454 1.20048433 8 2.52028828 -0.00000000 -3.84547504 1 -1.54208033 -0.00000000 -1.30635155 1 -0.00049230 -1.66356454 1.20048433 1 -0.00049230 1.66356454 1.20048433 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.140556D+01 0.357258D+01 0.119168D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.140556D+01 0.357258D+01 0.119168D+02 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 0.410913D+02 0.608910D+01 0.677504D+01 aniso 0.138264D+02 0.204886D+01 0.227967D+01 xx 0.425186D+02 0.630060D+01 0.701037D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.324912D+02 0.481470D+01 0.535708D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.482640D+02 0.715199D+01 0.795766D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C3H6O1\BESSELMAN\18-Jan-2021 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C3H6O acetone in water\\0,1\C,0.0064728121,0.,0.0463545758\C,-0.03 75956923,0.,1.5617058831\C,1.2967712877,0.,2.2812170924\H,1.1430200338 ,0.,3.3623517098\H,1.8839684256,-0.8803204425,1.9925911352\H,1.8839684 256,0.8803204425,1.9925911352\O,-1.0954682308,0.,2.1724688779\H,-1.006 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In the beginning there was nothing, which exploded. Job cpu time: 0 days 0 hours 3 minutes 5.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 16.1 seconds. File lengths (MBytes): RWF= 27 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 13:26:08 2021.