Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385077/Gau-37548.inp" -scrdir="/scratch/webmo-1704971/385077/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 37549. 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 15-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- C3H6O acetone ------------- 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: 6-311+G(2d,p) (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A1 symmetry. There are 19 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 19 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 42 symmetry adapted basis functions of B2 symmetry. 144 basis functions, 216 primitive gaussians, 152 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. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.45D-05 NBF= 56 19 27 42 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 56 19 27 42 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (B2) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (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=70215724. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -193.216094248 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0056 ********************************************************************** 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) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.11883 -10.27932 -10.18567 -10.18566 -1.01708 Alpha occ. eigenvalues -- -0.77328 -0.72120 -0.54269 -0.46632 -0.45925 Alpha occ. eigenvalues -- -0.45590 -0.42085 -0.39573 -0.39073 -0.34701 Alpha occ. eigenvalues -- -0.25839 Alpha virt. eigenvalues -- -0.04144 -0.00411 0.02503 0.04000 0.04502 Alpha virt. eigenvalues -- 0.05044 0.06655 0.07261 0.08878 0.09611 Alpha virt. eigenvalues -- 0.10480 0.11091 0.13350 0.14801 0.15271 Alpha virt. eigenvalues -- 0.18811 0.19725 0.19947 0.21608 0.25176 Alpha virt. eigenvalues -- 0.25576 0.27617 0.27767 0.30032 0.36964 Alpha virt. eigenvalues -- 0.37477 0.39706 0.41230 0.42492 0.44863 Alpha virt. eigenvalues -- 0.46469 0.48705 0.52259 0.55401 0.57596 Alpha virt. eigenvalues -- 0.58293 0.58373 0.60999 0.63479 0.64414 Alpha virt. eigenvalues -- 0.65201 0.66351 0.71313 0.73648 0.79426 Alpha virt. eigenvalues -- 0.87822 0.96298 0.96811 0.98454 1.00678 Alpha virt. eigenvalues -- 1.02295 1.06993 1.08658 1.10520 1.16359 Alpha virt. eigenvalues -- 1.18852 1.22229 1.22436 1.26474 1.27068 Alpha virt. eigenvalues -- 1.41815 1.42104 1.43315 1.43600 1.60832 Alpha virt. eigenvalues -- 1.62705 1.66509 1.75701 1.79891 1.81453 Alpha virt. eigenvalues -- 1.87110 1.87441 1.90455 1.92454 2.17686 Alpha virt. eigenvalues -- 2.17937 2.18055 2.21347 2.22999 2.31290 Alpha virt. eigenvalues -- 2.31929 2.34713 2.36885 2.39140 2.44613 Alpha virt. eigenvalues -- 2.50450 2.57816 2.63939 2.65836 2.65858 Alpha virt. eigenvalues -- 2.77030 2.80208 2.85815 2.96980 3.06084 Alpha virt. eigenvalues -- 3.11350 3.18724 3.20613 3.27742 3.30359 Alpha virt. eigenvalues -- 3.35679 3.37843 3.45332 3.49977 3.52817 Alpha virt. eigenvalues -- 3.53660 3.57062 3.60335 3.77657 3.79414 Alpha virt. eigenvalues -- 4.14161 4.17379 4.22615 4.23132 4.26571 Alpha virt. eigenvalues -- 4.43871 5.05230 5.26026 5.83513 6.80243 Alpha virt. eigenvalues -- 6.82822 7.02447 7.19320 7.21974 23.79206 Alpha virt. eigenvalues -- 23.94837 24.02672 49.96026 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.280474 0.255678 -0.247121 0.000860 0.002177 0.002177 2 C 0.255678 4.781212 0.255678 -0.050477 -0.023888 -0.023888 3 C -0.247121 0.255678 5.280474 0.432337 0.385556 0.385556 4 H 0.000860 -0.050477 0.432337 0.512832 -0.023887 -0.023887 5 H 0.002177 -0.023888 0.385556 -0.023887 0.558199 -0.030829 6 H 0.002177 -0.023888 0.385556 -0.023887 -0.030829 0.558199 7 O -0.113874 0.507195 -0.113874 0.003705 0.001738 0.001738 8 H 0.432337 -0.050477 0.000860 -0.000187 -0.000064 -0.000064 9 H 0.385556 -0.023888 0.002177 -0.000064 -0.000287 0.001292 10 H 0.385556 -0.023888 0.002177 -0.000064 0.001292 -0.000287 7 8 9 10 1 C -0.113874 0.432337 0.385556 0.385556 2 C 0.507195 -0.050477 -0.023888 -0.023888 3 C -0.113874 0.000860 0.002177 0.002177 4 H 0.003705 -0.000187 -0.000064 -0.000064 5 H 0.001738 -0.000064 -0.000287 0.001292 6 H 0.001738 -0.000064 0.001292 -0.000287 7 O 8.152926 0.003705 0.001738 0.001738 8 H 0.003705 0.512832 -0.023887 -0.023887 9 H 0.001738 -0.023887 0.558199 -0.030829 10 H 0.001738 -0.023887 -0.030829 0.558199 Mulliken charges: 1 1 C -0.383820 2 C 0.396742 3 C -0.383820 4 H 0.148833 5 H 0.129992 6 H 0.129992 7 O -0.446735 8 H 0.148833 9 H 0.129992 10 H 0.129992 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024997 2 C 0.396742 3 C 0.024997 7 O -0.446735 Electronic spatial extent (au): = 303.6422 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -3.3416 Tot= 3.3416 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4888 YY= -23.4913 ZZ= -29.8162 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4433 YY= 2.4408 ZZ= -3.8841 XY= -0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -3.7950 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6631 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.4457 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.5650 YYYY= -208.4932 ZZZZ= -162.7494 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -42.1248 XXZZ= -28.9700 YYZZ= -62.1544 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.168770237322D+02 E-N=-6.845468037856D+02 KE= 1.921316287298D+02 Symmetry A1 KE= 1.402620304091D+02 Symmetry A2 KE= 2.050177172623D+00 Symmetry B1 KE= 5.636329513846D+00 Symmetry B2 KE= 4.418309163416D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002621360 0.000000000 0.019349660 2 6 -0.061953603 -0.000000000 0.035768929 3 6 -0.018067977 0.000000000 -0.007404666 4 1 -0.000941980 -0.000000000 -0.001800974 5 1 0.003187456 0.000067525 -0.001613011 6 1 0.003187456 -0.000067525 -0.001613011 7 8 0.070140036 0.000000000 -0.040495369 8 1 0.001088699 -0.000000000 0.001716266 9 1 0.002990636 -0.000067525 -0.001953912 10 1 0.002990636 0.000067525 -0.001953912 ------------------------------------------------------------------- Cartesian Forces: Max 0.070140036 RMS 0.020411641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080990737 RMS 0.014232092 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=-1.13379341D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03826272 RMS(Int)= 0.00019820 Iteration 2 RMS(Cart)= 0.00020097 RMS(Int)= 0.00000472 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000472 ClnCor: largest displacement from symmetrization is 1.80D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01716 0.00000 -0.05786 -0.05786 2.85231 R2 2.05980 -0.00160 0.00000 -0.00445 -0.00445 2.05535 R3 2.05980 0.00201 0.00000 0.00558 0.00558 2.06538 R4 2.05980 0.00201 0.00000 0.00558 0.00558 2.06538 R5 2.91018 -0.01716 0.00000 -0.05786 -0.05786 2.85231 R6 2.40940 -0.08099 0.00000 -0.10688 -0.10688 2.30252 R7 2.05980 -0.00160 0.00000 -0.00445 -0.00445 2.05535 R8 2.05980 0.00201 0.00000 0.00558 0.00558 2.06538 R9 2.05980 0.00201 0.00000 0.00558 0.00558 2.06538 A1 1.91063 -0.00177 0.00000 -0.00662 -0.00662 1.90402 A2 1.91063 0.00164 0.00000 0.00773 0.00774 1.91837 A3 1.91063 0.00164 0.00000 0.00773 0.00774 1.91837 A4 1.91063 0.00082 0.00000 0.00847 0.00847 1.91911 A5 1.91063 0.00082 0.00000 0.00847 0.00847 1.91911 A6 1.91063 -0.00315 0.00000 -0.02578 -0.02577 1.88486 A7 2.09440 -0.00712 0.00000 -0.02723 -0.02723 2.06717 A8 2.09440 0.00356 0.00000 0.01361 0.01361 2.10801 A9 2.09440 0.00356 0.00000 0.01361 0.01361 2.10801 A10 1.91063 -0.00177 0.00000 -0.00662 -0.00662 1.90402 A11 1.91063 0.00164 0.00000 0.00773 0.00774 1.91837 A12 1.91063 0.00164 0.00000 0.00773 0.00774 1.91837 A13 1.91063 0.00082 0.00000 0.00847 0.00847 1.91911 A14 1.91063 0.00082 0.00000 0.00847 0.00847 1.91911 A15 1.91063 -0.00315 0.00000 -0.02578 -0.02577 1.88486 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 0.00093 0.00000 0.01106 0.01106 -1.03614 D4 2.09440 0.00093 0.00000 0.01106 0.01106 2.10545 D5 1.04720 -0.00093 0.00000 -0.01106 -0.01106 1.03614 D6 -2.09440 -0.00093 0.00000 -0.01106 -0.01106 -2.10545 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.04720 0.00093 0.00000 0.01106 0.01106 -1.03614 D9 1.04720 -0.00093 0.00000 -0.01106 -0.01106 1.03614 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.09440 0.00093 0.00000 0.01106 0.01106 2.10545 D12 -2.09440 -0.00093 0.00000 -0.01106 -0.01106 -2.10545 Item Value Threshold Converged? Maximum Force 0.080991 0.000450 NO RMS Force 0.014232 0.000300 NO Maximum Displacement 0.071863 0.001800 NO RMS Displacement 0.038294 0.001200 NO Predicted change in Energy=-5.795535D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007958 0.000000 0.038028 2 6 0 -0.012589 -0.000000 1.547268 3 6 0 1.304725 -0.000000 2.284094 4 1 0 1.113468 -0.000000 3.354793 5 1 0 1.885241 -0.884187 2.008849 6 1 0 1.885241 0.884187 2.008849 7 8 0 -1.067790 -0.000000 2.156489 8 1 0 -1.014923 0.000000 -0.331688 9 1 0 0.536585 0.884187 -0.327092 10 1 0 0.536585 -0.884187 -0.327092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509380 0.000000 3 C 2.593534 1.509380 0.000000 4 H 3.496152 2.129589 1.087647 0.000000 5 H 2.861838 2.143969 1.092953 1.785773 0.000000 6 H 2.861838 2.143969 1.092953 1.785773 1.768375 7 O 2.375944 1.218441 2.375944 2.488738 3.086095 8 H 1.087647 2.129589 3.496152 4.256781 3.830255 9 H 1.092953 2.143969 2.861838 3.830255 3.225313 10 H 1.092953 2.143969 2.861838 3.830255 2.697312 6 7 8 9 10 6 H 0.000000 7 O 3.086095 0.000000 8 H 3.830255 2.488738 0.000000 9 H 2.697312 3.086095 1.785773 0.000000 10 H 3.225313 3.086095 1.785773 1.768375 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 1.296767 -0.606307 2 6 0 0.000000 -0.000000 0.166107 3 6 0 -0.000000 -1.296767 -0.606307 4 1 0 -0.000000 -2.128391 0.094676 5 1 0 -0.884187 -1.348656 -1.246672 6 1 0 0.884187 -1.348656 -1.246672 7 8 0 0.000000 -0.000000 1.384548 8 1 0 0.000000 2.128391 0.094676 9 1 0 0.884187 1.348656 -1.246672 10 1 0 -0.884187 1.348656 -1.246672 --------------------------------------------------------------------- Rotational constants (GHZ): 10.3431016 8.4267014 4.9290003 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A1 symmetry. There are 19 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 19 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 42 symmetry adapted basis functions of B2 symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.5047413392 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. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 9.41D-05 NBF= 56 19 27 42 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 56 19 27 42 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385077/Gau-37549.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) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B1) (A2) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (B2) (A1) (A1) (A1) (B2) (A1) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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=70215724. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -193.222538956 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0042 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 0.000428633 0.000000000 0.001206297 2 6 -0.013368145 -0.000000000 0.007718102 3 6 -0.000830368 0.000000000 -0.000974356 4 1 0.001049736 -0.000000000 0.000388997 5 1 0.001635547 0.000480695 -0.000067021 6 1 0.001635547 -0.000480695 -0.000067021 7 8 0.007509430 0.000000000 -0.004335572 8 1 0.000187987 -0.000000000 -0.001103597 9 1 0.000875816 -0.000480695 -0.001382915 10 1 0.000875816 0.000480695 -0.001382915 ------------------------------------------------------------------- Cartesian Forces: Max 0.013368145 RMS 0.003321103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008671143 RMS 0.002041239 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= -6.44D-03 DEPred=-5.80D-03 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.49D-01 DXNew= 5.0454D-01 4.4817D-01 Trust test= 1.11D+00 RLast= 1.49D-01 DXMaxT set to 4.48D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.07126 0.07207 Eigenvalues --- 0.07207 0.07209 0.15655 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16128 0.24017 0.25000 Eigenvalues --- 0.28519 0.31096 0.34761 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34845 0.68454 RFO step: Lambda=-4.41654805D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.07798. Iteration 1 RMS(Cart)= 0.01281783 RMS(Int)= 0.00014262 Iteration 2 RMS(Cart)= 0.00022540 RMS(Int)= 0.00003305 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003305 ClnCor: largest displacement from symmetrization is 7.46D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85231 0.00270 -0.00451 0.01398 0.00946 2.86178 R2 2.05535 0.00020 -0.00035 0.00088 0.00054 2.05589 R3 2.06538 0.00050 0.00044 0.00120 0.00163 2.06701 R4 2.06538 0.00050 0.00044 0.00120 0.00163 2.06701 R5 2.85231 0.00270 -0.00451 0.01398 0.00946 2.86178 R6 2.30252 -0.00867 -0.00833 -0.00728 -0.01561 2.28691 R7 2.05535 0.00020 -0.00035 0.00088 0.00054 2.05589 R8 2.06538 0.00050 0.00044 0.00120 0.00163 2.06701 R9 2.06538 0.00050 0.00044 0.00120 0.00163 2.06701 A1 1.90402 0.00135 -0.00052 0.01183 0.01124 1.91526 A2 1.91837 0.00123 0.00060 0.00648 0.00705 1.92542 A3 1.91837 0.00123 0.00060 0.00648 0.00705 1.92542 A4 1.91911 -0.00090 0.00066 -0.00462 -0.00403 1.91508 A5 1.91911 -0.00090 0.00066 -0.00462 -0.00403 1.91508 A6 1.88486 -0.00203 -0.00201 -0.01578 -0.01779 1.86707 A7 2.06717 -0.00491 -0.00212 -0.01923 -0.02135 2.04582 A8 2.10801 0.00245 0.00106 0.00961 0.01068 2.11868 A9 2.10801 0.00245 0.00106 0.00961 0.01068 2.11868 A10 1.90402 0.00135 -0.00052 0.01183 0.01124 1.91526 A11 1.91837 0.00123 0.00060 0.00648 0.00705 1.92542 A12 1.91837 0.00123 0.00060 0.00648 0.00705 1.92542 A13 1.91911 -0.00090 0.00066 -0.00462 -0.00403 1.91508 A14 1.91911 -0.00090 0.00066 -0.00462 -0.00403 1.91508 A15 1.88486 -0.00203 -0.00201 -0.01578 -0.01779 1.86707 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 -1.03614 0.00049 0.00086 0.00572 0.00661 -1.02953 D4 2.10545 0.00049 0.00086 0.00572 0.00661 2.11206 D5 1.03614 -0.00049 -0.00086 -0.00572 -0.00661 1.02953 D6 -2.10545 -0.00049 -0.00086 -0.00572 -0.00661 -2.11206 D7 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -1.03614 0.00049 0.00086 0.00572 0.00661 -1.02953 D9 1.03614 -0.00049 -0.00086 -0.00572 -0.00661 1.02953 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.10545 0.00049 0.00086 0.00572 0.00661 2.11206 D12 -2.10545 -0.00049 -0.00086 -0.00572 -0.00661 -2.11206 Item Value Threshold Converged? Maximum Force 0.008671 0.000450 NO RMS Force 0.002041 0.000300 NO Maximum Displacement 0.034433 0.001800 NO RMS Displacement 0.012869 0.001200 NO Predicted change in Energy=-2.730818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.005969 0.000000 0.043847 2 6 0 -0.030810 -0.000000 1.557788 3 6 0 1.298691 -0.000000 2.282907 4 1 0 1.130901 -0.000000 3.357821 5 1 0 1.885188 -0.879131 2.000798 6 1 0 1.885188 0.879131 2.000798 7 8 0 -1.078857 -0.000000 2.162879 8 1 0 -1.008829 0.000000 -0.348300 9 1 0 0.543531 0.879131 -0.323020 10 1 0 0.543531 -0.879131 -0.323020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514388 0.000000 3 C 2.585444 1.514388 0.000000 4 H 3.499699 2.142357 1.087931 0.000000 5 H 2.852015 2.154107 1.093816 1.784189 0.000000 6 H 2.852015 2.154107 1.093816 1.784189 1.758261 7 O 2.380576 1.210181 2.380576 2.512155 3.095917 8 H 1.087931 2.142357 3.499699 4.279460 3.829682 9 H 1.093816 2.154107 2.852015 3.829682 3.208061 10 H 1.093816 2.154107 2.852015 3.829682 2.683314 6 7 8 9 10 6 H 0.000000 7 O 3.095917 0.000000 8 H 3.829682 2.512155 0.000000 9 H 2.683314 3.095917 1.784189 0.000000 10 H 3.208061 3.095917 1.784189 1.758261 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 1.292722 -0.609206 2 6 0 0.000000 -0.000000 0.179616 3 6 0 -0.000000 -1.292722 -0.609206 4 1 0 -0.000000 -2.139730 0.073561 5 1 0 -0.879131 -1.341657 -1.258182 6 1 0 0.879131 -1.341657 -1.258182 7 8 0 0.000000 -0.000000 1.389797 8 1 0 0.000000 2.139730 0.073561 9 1 0 0.879131 1.341657 -1.258182 10 1 0 -0.879131 1.341657 -1.258182 --------------------------------------------------------------------- Rotational constants (GHZ): 10.2524201 8.4641988 4.9175675 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A1 symmetry. There are 19 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 19 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 42 symmetry adapted basis functions of B2 symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.4606532919 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. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.01D-04 NBF= 56 19 27 42 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 56 19 27 42 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385077/Gau-37549.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) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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=70215724. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -193.222832805 A.U. after 8 cycles NFock= 8 Conv=0.66D-08 -V/T= 2.0042 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 0.000364780 0.000000000 0.000026584 2 6 -0.000145979 -0.000000000 0.000084281 3 6 0.000159367 0.000000000 -0.000329200 4 1 0.000248336 -0.000000000 0.000201760 5 1 0.000089827 0.000046003 -0.000125509 6 1 0.000089827 -0.000046003 -0.000125509 7 8 -0.001062813 0.000000000 0.000613615 8 1 -0.000050561 -0.000000000 -0.000315945 9 1 0.000153608 -0.000046003 -0.000015038 10 1 0.000153608 0.000046003 -0.000015038 ------------------------------------------------------------------- Cartesian Forces: Max 0.001062813 RMS 0.000265239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001671019 RMS 0.000430758 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= -2.94D-04 DEPred=-2.73D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.12D-02 DXNew= 7.5372D-01 1.5347D-01 Trust test= 1.08D+00 RLast= 5.12D-02 DXMaxT set to 4.48D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.06929 0.07072 Eigenvalues --- 0.07072 0.07147 0.15099 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16511 0.21263 0.25000 Eigenvalues --- 0.28519 0.29957 0.34765 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34851 0.79153 RFO step: Lambda=-2.17229024D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.13320. Iteration 1 RMS(Cart)= 0.00639799 RMS(Int)= 0.00002091 Iteration 2 RMS(Cart)= 0.00003298 RMS(Int)= 0.00000539 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000539 ClnCor: largest displacement from symmetrization is 1.56D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86178 0.00033 0.00126 -0.00000 0.00126 2.86304 R2 2.05589 0.00016 0.00007 0.00043 0.00050 2.05640 R3 2.06701 0.00004 0.00022 0.00001 0.00022 2.06724 R4 2.06701 0.00004 0.00022 0.00001 0.00022 2.06724 R5 2.86178 0.00033 0.00126 -0.00000 0.00126 2.86304 R6 2.28691 0.00123 -0.00208 0.00264 0.00056 2.28747 R7 2.05589 0.00016 0.00007 0.00043 0.00050 2.05640 R8 2.06701 0.00004 0.00022 0.00001 0.00022 2.06724 R9 2.06701 0.00004 0.00022 0.00001 0.00022 2.06724 A1 1.91526 0.00048 0.00150 0.00285 0.00434 1.91960 A2 1.92542 -0.00010 0.00094 -0.00174 -0.00081 1.92461 A3 1.92542 -0.00010 0.00094 -0.00174 -0.00081 1.92461 A4 1.91508 -0.00009 -0.00054 0.00053 -0.00002 1.91506 A5 1.91508 -0.00009 -0.00054 0.00053 -0.00002 1.91506 A6 1.86707 -0.00012 -0.00237 -0.00052 -0.00289 1.86417 A7 2.04582 -0.00167 -0.00284 -0.00540 -0.00824 2.03758 A8 2.11868 0.00084 0.00142 0.00270 0.00412 2.12280 A9 2.11868 0.00084 0.00142 0.00270 0.00412 2.12280 A10 1.91526 0.00048 0.00150 0.00285 0.00434 1.91960 A11 1.92542 -0.00010 0.00094 -0.00174 -0.00081 1.92461 A12 1.92542 -0.00010 0.00094 -0.00174 -0.00081 1.92461 A13 1.91508 -0.00009 -0.00054 0.00053 -0.00002 1.91506 A14 1.91508 -0.00009 -0.00054 0.00053 -0.00002 1.91506 A15 1.86707 -0.00012 -0.00237 -0.00052 -0.00289 1.86417 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 -1.02953 0.00014 0.00088 0.00139 0.00228 -1.02725 D4 2.11206 0.00014 0.00088 0.00139 0.00228 2.11434 D5 1.02953 -0.00014 -0.00088 -0.00139 -0.00228 1.02725 D6 -2.11206 -0.00014 -0.00088 -0.00139 -0.00228 -2.11434 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02953 0.00014 0.00088 0.00139 0.00228 -1.02725 D9 1.02953 -0.00014 -0.00088 -0.00139 -0.00228 1.02725 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11206 0.00014 0.00088 0.00139 0.00228 2.11434 D12 -2.11206 -0.00014 -0.00088 -0.00139 -0.00228 -2.11434 Item Value Threshold Converged? Maximum Force 0.001671 0.000450 NO RMS Force 0.000431 0.000300 NO Maximum Displacement 0.013082 0.001800 NO RMS Displacement 0.006418 0.001200 NO Predicted change in Energy=-1.506496D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006530 0.000000 0.046635 2 6 0 -0.036506 -0.000000 1.561077 3 6 0 1.296557 -0.000000 2.281027 4 1 0 1.137824 -0.000000 3.357586 5 1 0 1.882246 -0.878283 1.994182 6 1 0 1.882246 0.878283 1.994182 7 8 0 -1.084811 -0.000000 2.166316 8 1 0 -1.005164 0.000000 -0.354178 9 1 0 0.547790 0.878283 -0.317164 10 1 0 0.547790 -0.878283 -0.317164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515053 0.000000 3 C 2.580054 1.515053 0.000000 4 H 3.498889 2.146275 1.088198 0.000000 5 H 2.842997 2.154199 1.093935 1.784493 0.000000 6 H 2.842997 2.154199 1.093935 1.784493 1.756566 7 O 2.384129 1.210479 2.384129 2.521752 3.099104 8 H 1.088198 2.146275 3.498889 4.285975 3.824044 9 H 1.093935 2.154199 2.842997 3.824044 3.195094 10 H 1.093935 2.154199 2.842997 3.824044 2.668914 6 7 8 9 10 6 H 0.000000 7 O 3.099104 0.000000 8 H 3.824044 2.521752 0.000000 9 H 2.668914 3.099104 1.784493 0.000000 10 H 3.195094 3.099104 1.784493 1.756566 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 1.290027 -0.611113 2 6 0 0.000000 0.000000 0.183378 3 6 0 -0.000000 -1.290027 -0.611113 4 1 0 -0.000000 -2.142988 0.064633 5 1 0 -0.878283 -1.334457 -1.261758 6 1 0 0.878283 -1.334457 -1.261758 7 8 0 0.000000 0.000000 1.393857 8 1 0 0.000000 2.142988 0.064633 9 1 0 0.878283 1.334457 -1.261758 10 1 0 -0.878283 1.334457 -1.261758 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1954432 8.4958726 4.9144647 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A1 symmetry. There are 19 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 19 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 42 symmetry adapted basis functions of B2 symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.4202505444 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. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.03D-04 NBF= 56 19 27 42 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 56 19 27 42 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385077/Gau-37549.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) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=70215724. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -193.222849575 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0042 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 -0.000001548 0.000000000 -0.000071122 2 6 0.000136312 -0.000000000 -0.000078700 3 6 0.000060819 0.000000000 0.000036902 4 1 0.000088855 -0.000000000 0.000008971 5 1 -0.000085988 -0.000025581 -0.000015584 6 1 -0.000085988 0.000025581 -0.000015584 7 8 -0.000090124 0.000000000 0.000052033 8 1 0.000036658 -0.000000000 -0.000081436 9 1 -0.000029498 0.000025581 0.000082260 10 1 -0.000029498 -0.000025581 0.000082260 ------------------------------------------------------------------- Cartesian Forces: Max 0.000136312 RMS 0.000056226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000168520 RMS 0.000073238 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= -1.68D-05 DEPred=-1.51D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 7.5372D-01 4.2892D-02 Trust test= 1.11D+00 RLast= 1.43D-02 DXMaxT set to 4.48D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.06724 0.07038 Eigenvalues --- 0.07038 0.07158 0.13727 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16924 0.21270 0.25000 Eigenvalues --- 0.28519 0.30649 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34819 0.34843 0.75474 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-1.29069725D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.15854 -0.15854 Iteration 1 RMS(Cart)= 0.00144737 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000126 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 ClnCor: largest displacement from symmetrization is 2.24D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86304 -0.00001 0.00020 -0.00016 0.00004 2.86307 R2 2.05640 -0.00000 0.00008 -0.00008 0.00000 2.05640 R3 2.06724 -0.00002 0.00004 -0.00008 -0.00005 2.06719 R4 2.06724 -0.00002 0.00004 -0.00008 -0.00005 2.06719 R5 2.86304 -0.00001 0.00020 -0.00016 0.00004 2.86307 R6 2.28747 0.00010 0.00009 -0.00007 0.00002 2.28749 R7 2.05640 -0.00000 0.00008 -0.00008 0.00000 2.05640 R8 2.06724 -0.00002 0.00004 -0.00008 -0.00005 2.06719 R9 2.06724 -0.00002 0.00004 -0.00008 -0.00005 2.06719 A1 1.91960 0.00017 0.00069 0.00075 0.00144 1.92104 A2 1.92461 -0.00012 -0.00013 -0.00073 -0.00086 1.92375 A3 1.92461 -0.00012 -0.00013 -0.00073 -0.00086 1.92375 A4 1.91506 -0.00001 -0.00000 -0.00006 -0.00006 1.91500 A5 1.91506 -0.00001 -0.00000 -0.00006 -0.00006 1.91500 A6 1.86417 0.00010 -0.00046 0.00082 0.00036 1.86454 A7 2.03758 -0.00016 -0.00131 0.00020 -0.00111 2.03647 A8 2.12280 0.00008 0.00065 -0.00010 0.00055 2.12336 A9 2.12280 0.00008 0.00065 -0.00010 0.00055 2.12336 A10 1.91960 0.00017 0.00069 0.00075 0.00144 1.92104 A11 1.92461 -0.00012 -0.00013 -0.00073 -0.00086 1.92375 A12 1.92461 -0.00012 -0.00013 -0.00073 -0.00086 1.92375 A13 1.91506 -0.00001 -0.00000 -0.00006 -0.00006 1.91500 A14 1.91506 -0.00001 -0.00000 -0.00006 -0.00006 1.91500 A15 1.86417 0.00010 -0.00046 0.00082 0.00036 1.86454 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 -1.02725 0.00001 0.00036 -0.00006 0.00030 -1.02695 D4 2.11434 0.00001 0.00036 -0.00006 0.00030 2.11464 D5 1.02725 -0.00001 -0.00036 0.00006 -0.00030 1.02695 D6 -2.11434 -0.00001 -0.00036 0.00006 -0.00030 -2.11464 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02725 0.00001 0.00036 -0.00006 0.00030 -1.02695 D9 1.02725 -0.00001 -0.00036 0.00006 -0.00030 1.02695 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11434 0.00001 0.00036 -0.00006 0.00030 2.11464 D12 -2.11434 -0.00001 -0.00036 0.00006 -0.00030 -2.11464 Item Value Threshold Converged? Maximum Force 0.000169 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.003396 0.001800 NO RMS Displacement 0.001448 0.001200 NO Predicted change in Energy=-6.453415D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006602 0.000000 0.047081 2 6 0 -0.037272 -0.000000 1.561519 3 6 0 1.296207 -0.000000 2.280742 4 1 0 1.139621 -0.000000 3.357616 5 1 0 1.881154 -0.878380 1.992781 6 1 0 1.881154 0.878380 1.992781 7 8 0 -1.085586 -0.000000 2.166764 8 1 0 -1.004291 0.000000 -0.355749 9 1 0 0.548457 0.878380 -0.315517 10 1 0 0.548457 -0.878380 -0.315517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515074 0.000000 3 C 2.579210 1.515074 0.000000 4 H 3.499054 2.147334 1.088199 0.000000 5 H 2.840994 2.153578 1.093909 1.784433 0.000000 6 H 2.840994 2.153578 1.093909 1.784433 1.756761 7 O 2.384519 1.210489 2.384519 2.523822 3.098930 8 H 1.088199 2.147334 3.499054 4.287825 3.822687 9 H 1.093909 2.153578 2.840994 3.822687 3.192261 10 H 1.093909 2.153578 2.840994 3.822687 2.665393 6 7 8 9 10 6 H 0.000000 7 O 3.098930 0.000000 8 H 3.822687 2.523822 0.000000 9 H 2.665393 3.098930 1.784433 0.000000 10 H 3.192261 3.098930 1.784433 1.756761 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 1.289605 -0.611337 2 6 0 0.000000 0.000000 0.183879 3 6 0 -0.000000 -1.289605 -0.611337 4 1 0 -0.000000 -2.143913 0.062708 5 1 0 -0.878380 -1.332696 -1.261896 6 1 0 0.878380 -1.332696 -1.261896 7 8 0 0.000000 0.000000 1.394367 8 1 0 0.000000 2.143913 0.062708 9 1 0 0.878380 1.332696 -1.261896 10 1 0 -0.878380 1.332696 -1.261896 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1887771 8.5010689 4.9147183 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A1 symmetry. There are 19 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 19 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 42 symmetry adapted basis functions of B2 symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.4207165048 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. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.04D-04 NBF= 56 19 27 42 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 56 19 27 42 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385077/Gau-37549.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) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=70215724. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -193.222850263 A.U. after 6 cycles NFock= 6 Conv=0.96D-08 -V/T= 2.0042 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 0.000030730 0.000000000 -0.000034520 2 6 0.000025297 -0.000000000 -0.000014605 3 6 0.000045260 0.000000000 -0.000009353 4 1 -0.000002309 -0.000000000 -0.000015313 5 1 -0.000021223 -0.000011183 0.000005460 6 1 -0.000021223 0.000011183 0.000005460 7 8 -0.000037958 0.000000000 0.000021915 8 1 0.000012107 -0.000000000 0.000009657 9 1 -0.000015340 0.000011183 0.000015649 10 1 -0.000015340 -0.000011183 0.000015649 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045260 RMS 0.000018209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000043831 RMS 0.000013662 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= -6.87D-07 DEPred=-6.45D-07 R= 1.07D+00 Trust test= 1.07D+00 RLast= 3.16D-03 DXMaxT set to 4.48D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.07032 0.07032 Eigenvalues --- 0.07166 0.07249 0.12922 0.15775 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.20753 0.25000 Eigenvalues --- 0.28519 0.30632 0.34742 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34909 0.76575 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.85052495D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.12866 -0.15689 0.02824 Iteration 1 RMS(Cart)= 0.00013524 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 2.26D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86307 -0.00001 -0.00003 0.00002 -0.00001 2.86306 R2 2.05640 -0.00001 -0.00001 -0.00004 -0.00005 2.05635 R3 2.06719 -0.00000 -0.00001 -0.00000 -0.00001 2.06718 R4 2.06719 -0.00000 -0.00001 -0.00000 -0.00001 2.06718 R5 2.86307 -0.00001 -0.00003 0.00002 -0.00001 2.86306 R6 2.28749 0.00004 -0.00001 0.00008 0.00007 2.28756 R7 2.05640 -0.00001 -0.00001 -0.00004 -0.00005 2.05635 R8 2.06719 -0.00000 -0.00001 -0.00000 -0.00001 2.06718 R9 2.06719 -0.00000 -0.00001 -0.00000 -0.00001 2.06718 A1 1.92104 -0.00000 0.00006 -0.00011 -0.00005 1.92099 A2 1.92375 -0.00002 -0.00009 -0.00001 -0.00010 1.92365 A3 1.92375 -0.00002 -0.00009 -0.00001 -0.00010 1.92365 A4 1.91500 0.00000 -0.00001 -0.00001 -0.00002 1.91498 A5 1.91500 0.00000 -0.00001 -0.00001 -0.00002 1.91498 A6 1.86454 0.00003 0.00013 0.00016 0.00029 1.86483 A7 2.03647 -0.00002 0.00009 -0.00023 -0.00014 2.03633 A8 2.12336 0.00001 -0.00005 0.00011 0.00007 2.12343 A9 2.12336 0.00001 -0.00005 0.00011 0.00007 2.12343 A10 1.92104 -0.00000 0.00006 -0.00011 -0.00005 1.92099 A11 1.92375 -0.00002 -0.00009 -0.00001 -0.00010 1.92365 A12 1.92375 -0.00002 -0.00009 -0.00001 -0.00010 1.92365 A13 1.91500 0.00000 -0.00001 -0.00001 -0.00002 1.91498 A14 1.91500 0.00000 -0.00001 -0.00001 -0.00002 1.91498 A15 1.86454 0.00003 0.00013 0.00016 0.00029 1.86483 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 -1.02695 -0.00001 -0.00003 -0.00009 -0.00012 -1.02707 D4 2.11464 -0.00001 -0.00003 -0.00009 -0.00012 2.11452 D5 1.02695 0.00001 0.00003 0.00009 0.00012 1.02707 D6 -2.11464 0.00001 0.00003 0.00009 0.00012 -2.11452 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02695 -0.00001 -0.00003 -0.00009 -0.00012 -1.02707 D9 1.02695 0.00001 0.00003 0.00009 0.00012 1.02707 D10 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D11 2.11464 -0.00001 -0.00003 -0.00009 -0.00012 2.11452 D12 -2.11464 0.00001 0.00003 0.00009 0.00012 -2.11452 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000303 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-1.915426D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0882 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2105 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0882 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0939 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.0673 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.223 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.223 -DE/DX = 0.0 ! ! A4 A(8,1,9) 109.7214 -DE/DX = 0.0 ! ! A5 A(8,1,10) 109.7214 -DE/DX = 0.0 ! ! A6 A(9,1,10) 106.8301 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6811 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.6594 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.6594 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.0673 -DE/DX = 0.0 ! ! A11 A(2,3,5) 110.223 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.223 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.7214 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.7214 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.8301 -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) -58.84 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 121.16 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 58.84 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) -121.16 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -58.84 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 58.84 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 121.16 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -121.16 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006602 0.000000 0.047081 2 6 0 -0.037272 -0.000000 1.561519 3 6 0 1.296207 -0.000000 2.280742 4 1 0 1.139621 -0.000000 3.357616 5 1 0 1.881154 -0.878380 1.992781 6 1 0 1.881154 0.878380 1.992781 7 8 0 -1.085586 -0.000000 2.166764 8 1 0 -1.004291 0.000000 -0.355749 9 1 0 0.548457 0.878380 -0.315517 10 1 0 0.548457 -0.878380 -0.315517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515074 0.000000 3 C 2.579210 1.515074 0.000000 4 H 3.499054 2.147334 1.088199 0.000000 5 H 2.840994 2.153578 1.093909 1.784433 0.000000 6 H 2.840994 2.153578 1.093909 1.784433 1.756761 7 O 2.384519 1.210489 2.384519 2.523822 3.098930 8 H 1.088199 2.147334 3.499054 4.287825 3.822687 9 H 1.093909 2.153578 2.840994 3.822687 3.192261 10 H 1.093909 2.153578 2.840994 3.822687 2.665393 6 7 8 9 10 6 H 0.000000 7 O 3.098930 0.000000 8 H 3.822687 2.523822 0.000000 9 H 2.665393 3.098930 1.784433 0.000000 10 H 3.192261 3.098930 1.784433 1.756761 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 1.289605 -0.611337 2 6 0 -0.000000 -0.000000 0.183879 3 6 0 -0.000000 -1.289605 -0.611337 4 1 0 0.000000 -2.143913 0.062708 5 1 0 -0.878380 -1.332696 -1.261896 6 1 0 0.878380 -1.332696 -1.261896 7 8 0 -0.000000 -0.000000 1.394367 8 1 0 0.000000 2.143913 0.062708 9 1 0 0.878380 1.332696 -1.261896 10 1 0 -0.878380 1.332696 -1.261896 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1887771 8.5010689 4.9147183 ********************************************************************** 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) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.11721 -10.26766 -10.17926 -10.17924 -1.05149 Alpha occ. eigenvalues -- -0.77736 -0.71889 -0.54052 -0.46959 -0.46856 Alpha occ. eigenvalues -- -0.46024 -0.41162 -0.40546 -0.38824 -0.36064 Alpha occ. eigenvalues -- -0.25860 Alpha virt. eigenvalues -- -0.02718 -0.00376 0.02618 0.04207 0.04478 Alpha virt. eigenvalues -- 0.05248 0.06644 0.07395 0.08660 0.09884 Alpha virt. eigenvalues -- 0.10213 0.11367 0.13212 0.14808 0.15319 Alpha virt. eigenvalues -- 0.19098 0.20248 0.21260 0.22044 0.25361 Alpha virt. eigenvalues -- 0.25597 0.27797 0.28727 0.30554 0.36718 Alpha virt. eigenvalues -- 0.37884 0.39395 0.42924 0.43728 0.46006 Alpha virt. eigenvalues -- 0.47576 0.49384 0.52534 0.55523 0.57875 Alpha virt. eigenvalues -- 0.57919 0.59210 0.63117 0.64353 0.64771 Alpha virt. eigenvalues -- 0.66649 0.66695 0.71196 0.75402 0.79391 Alpha virt. eigenvalues -- 0.89307 0.96494 0.97135 0.97779 1.02263 Alpha virt. eigenvalues -- 1.02355 1.07446 1.09797 1.10963 1.16464 Alpha virt. eigenvalues -- 1.20760 1.21263 1.21265 1.27238 1.27260 Alpha virt. eigenvalues -- 1.43966 1.44680 1.44768 1.46682 1.61705 Alpha virt. eigenvalues -- 1.63860 1.67045 1.78207 1.81119 1.84806 Alpha virt. eigenvalues -- 1.87827 1.89987 1.93568 1.94327 2.17609 Alpha virt. eigenvalues -- 2.18252 2.18367 2.24738 2.26368 2.30100 Alpha virt. eigenvalues -- 2.32431 2.34860 2.40388 2.40540 2.49966 Alpha virt. eigenvalues -- 2.55331 2.59694 2.64336 2.66139 2.66999 Alpha virt. eigenvalues -- 2.79636 2.79858 2.88603 3.00646 3.05386 Alpha virt. eigenvalues -- 3.16939 3.19525 3.23539 3.29596 3.30719 Alpha virt. eigenvalues -- 3.37054 3.39333 3.46458 3.49962 3.51747 Alpha virt. eigenvalues -- 3.53869 3.61115 3.61956 3.73008 3.82168 Alpha virt. eigenvalues -- 4.16726 4.22110 4.22400 4.24652 4.27951 Alpha virt. eigenvalues -- 4.49334 5.07102 5.29983 5.98116 6.81222 Alpha virt. eigenvalues -- 6.83810 7.05449 7.21212 7.24133 23.90996 Alpha virt. eigenvalues -- 23.95505 24.05591 49.99484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.228404 0.279908 -0.219307 0.002755 0.001600 0.001600 2 C 0.279908 4.751434 0.279908 -0.051711 -0.024946 -0.024946 3 C -0.219307 0.279908 5.228404 0.429394 0.388102 0.388102 4 H 0.002755 -0.051711 0.429394 0.517310 -0.023015 -0.023015 5 H 0.001600 -0.024946 0.388102 -0.023015 0.560225 -0.033186 6 H 0.001600 -0.024946 0.388102 -0.023015 -0.033186 0.560225 7 O -0.108438 0.478430 -0.108438 0.005777 0.001445 0.001445 8 H 0.429394 -0.051711 0.002755 -0.000267 -0.000019 -0.000019 9 H 0.388102 -0.024946 0.001600 -0.000019 -0.000271 0.000990 10 H 0.388102 -0.024946 0.001600 -0.000019 0.000990 -0.000271 7 8 9 10 1 C -0.108438 0.429394 0.388102 0.388102 2 C 0.478430 -0.051711 -0.024946 -0.024946 3 C -0.108438 0.002755 0.001600 0.001600 4 H 0.005777 -0.000267 -0.000019 -0.000019 5 H 0.001445 -0.000019 -0.000271 0.000990 6 H 0.001445 -0.000019 0.000990 -0.000271 7 O 8.152321 0.005777 0.001445 0.001445 8 H 0.005777 0.517310 -0.023015 -0.023015 9 H 0.001445 -0.023015 0.560225 -0.033186 10 H 0.001445 -0.023015 -0.033186 0.560225 Mulliken charges: 1 1 C -0.392120 2 C 0.413527 3 C -0.392120 4 H 0.142812 5 H 0.129074 6 H 0.129074 7 O -0.431208 8 H 0.142812 9 H 0.129074 10 H 0.129074 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008841 2 C 0.413527 3 C 0.008841 7 O -0.431208 Electronic spatial extent (au): = 293.3258 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.1051 Tot= 3.1051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4577 YY= -23.8771 ZZ= -29.3821 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4480 YY= 2.0285 ZZ= -3.4765 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -3.3537 XYY= 0.0000 XXY= 0.0000 XXZ= -0.2592 XZZ= 0.0000 YZZ= 0.0000 YYZ= 1.8054 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.3218 YYYY= -200.0456 ZZZZ= -158.3417 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -40.9083 XXZZ= -28.3230 YYZZ= -59.9641 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.194207165048D+02 E-N=-6.898232727212D+02 KE= 1.924176176483D+02 Symmetry A1 KE= 1.404331067927D+02 Symmetry A2 KE= 2.055084005437D+00 Symmetry B1 KE= 5.657004896369D+00 Symmetry B2 KE= 4.427242195377D+01 B after Tr= 0.012433 -0.000000 -0.007178 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=1.51507386 B2=1.51507386 B3=1.08819894 B4=1.09390904 B5=1.09390904 B6=1.21048884 B7=1.08819894 B8=1.09390904 B9=1.09390904 A1=116.68114856 A2=110.06731185 A3=110.22301932 A4=110.22301932 A5=121.65942572 A6=110.06731185 A7=110.22301932 A8=110.22301932 D1=180. D2=-58.84000711 D3=58.84000711 D4=180. D5=180. D6=-58.84000711 D7=58.84000711 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C3H6O1\ESSELMAN\15-May- 2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C3H6O acetone\\0,1\C,0.006601 7354,0.,0.0470807483\C,-0.0372723697,0.,1.5615192127\C,1.2962068655,0. ,2.2807423552\H,1.1396211162,0.,3.3576164579\H,1.881153808,-0.87838039 23,1.9927806319\H,1.881153808,0.8783803923,1.9927806319\O,-1.085586455 8,0.,2.1667636325\H,-1.0042914688,0.,-0.3557490663\H,0.5484573745,0.87 83803923,-0.3155173021\H,0.5484573745,-0.8783803923,-0.3155173021\\Ver sion=ES64L-G16RevC.01\State=1-A1\HF=-193.2228503\RMSD=9.615e-09\RMSF=1 .821e-05\Dipole=1.0579822,0.,-0.6108263\Quadrupole=-1.5614737,1.076515 6,0.4849581,0.,1.7722619,0.\PG=C02V [C2(C1O1),SGV(C2H2),X(H4)]\\@ The archive entry for this job was punched. ALL PAPERS THAT YOU SAVE WILL NEVER BE NEEDED UNTIL SUCH TIME AS THEY ARE DISPOSED OF, WHEN THEY BECOME ESSENTIAL. -- JOHN CORCORAN IN PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 3 minutes 12.2 seconds. Elapsed time: 0 days 0 hours 0 minutes 14.5 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 16:57:39 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385077/Gau-37549.chk" ------------- C3H6O acetone ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0066017354,0.,0.0470807483 C,0,-0.0372723697,0.,1.5615192127 C,0,1.2962068655,0.,2.2807423552 H,0,1.1396211162,0.,3.3576164579 H,0,1.881153808,-0.8783803923,1.9927806319 H,0,1.881153808,0.8783803923,1.9927806319 O,0,-1.0855864558,0.,2.1667636325 H,0,-1.0042914688,0.,-0.3557490663 H,0,0.5484573745,0.8783803923,-0.3155173021 H,0,0.5484573745,-0.8783803923,-0.3155173021 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0882 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0939 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0939 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5151 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.2105 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0882 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0939 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0939 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 110.0673 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.223 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 110.223 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 109.7214 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 109.7214 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 106.8301 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.6811 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.6594 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 121.6594 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 110.0673 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 110.223 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 110.223 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 109.7214 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 109.7214 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 106.8301 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) -58.84 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,7) 121.16 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) 58.84 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,7) -121.16 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -58.84 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 58.84 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 121.16 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -121.16 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 0.006602 0.000000 0.047081 2 6 0 -0.037272 -0.000000 1.561519 3 6 0 1.296207 -0.000000 2.280742 4 1 0 1.139621 -0.000000 3.357616 5 1 0 1.881154 -0.878380 1.992781 6 1 0 1.881154 0.878380 1.992781 7 8 0 -1.085586 -0.000000 2.166764 8 1 0 -1.004291 0.000000 -0.355749 9 1 0 0.548457 0.878380 -0.315517 10 1 0 0.548457 -0.878380 -0.315517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515074 0.000000 3 C 2.579210 1.515074 0.000000 4 H 3.499054 2.147334 1.088199 0.000000 5 H 2.840994 2.153578 1.093909 1.784433 0.000000 6 H 2.840994 2.153578 1.093909 1.784433 1.756761 7 O 2.384519 1.210489 2.384519 2.523822 3.098930 8 H 1.088199 2.147334 3.499054 4.287825 3.822687 9 H 1.093909 2.153578 2.840994 3.822687 3.192261 10 H 1.093909 2.153578 2.840994 3.822687 2.665393 6 7 8 9 10 6 H 0.000000 7 O 3.098930 0.000000 8 H 3.822687 2.523822 0.000000 9 H 2.665393 3.098930 1.784433 0.000000 10 H 3.192261 3.098930 1.784433 1.756761 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 1.289605 -0.611337 2 6 0 -0.000000 0.000000 0.183879 3 6 0 -0.000000 -1.289605 -0.611337 4 1 0 -0.000000 -2.143913 0.062708 5 1 0 -0.878380 -1.332696 -1.261896 6 1 0 0.878380 -1.332696 -1.261896 7 8 0 -0.000000 0.000000 1.394367 8 1 0 0.000000 2.143913 0.062708 9 1 0 0.878380 1.332696 -1.261896 10 1 0 -0.878380 1.332696 -1.261896 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1887771 8.5010689 4.9147183 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 62 symmetry adapted cartesian basis functions of A1 symmetry. There are 19 symmetry adapted cartesian basis functions of A2 symmetry. There are 27 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 56 symmetry adapted basis functions of A1 symmetry. There are 19 symmetry adapted basis functions of A2 symmetry. There are 27 symmetry adapted basis functions of B1 symmetry. There are 42 symmetry adapted basis functions of B2 symmetry. 144 basis functions, 216 primitive gaussians, 152 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 119.4207165048 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. One-electron integrals computed using PRISM. NBasis= 144 RedAO= T EigKep= 1.04D-04 NBF= 56 19 27 42 NBsUse= 144 1.00D-06 EigRej= -1.00D+00 NBFU= 56 19 27 42 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385077/Gau-37549.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) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=70215724. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -193.222850263 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 144 NBasis= 144 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 144 NOA= 16 NOB= 16 NVA= 128 NVB= 128 **** Warning!!: The largest alpha MO coefficient is 0.39297965D+02 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. 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 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=70169567. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.14D-14 5.56D-09 XBig12= 3.73D+01 4.11D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.14D-14 5.56D-09 XBig12= 1.40D+01 1.16D+00. 18 vectors produced by pass 2 Test12= 1.14D-14 5.56D-09 XBig12= 2.13D-01 7.12D-02. 18 vectors produced by pass 3 Test12= 1.14D-14 5.56D-09 XBig12= 1.49D-03 6.32D-03. 18 vectors produced by pass 4 Test12= 1.14D-14 5.56D-09 XBig12= 4.05D-06 2.86D-04. 18 vectors produced by pass 5 Test12= 1.14D-14 5.56D-09 XBig12= 8.82D-09 1.29D-05. 7 vectors produced by pass 6 Test12= 1.14D-14 5.56D-09 XBig12= 1.45D-11 6.50D-07. 2 vectors produced by pass 7 Test12= 1.14D-14 5.56D-09 XBig12= 2.65D-14 4.49D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 117 with 18 vectors. Isotropic polarizability for W= 0.000000 40.83 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) (B2) (B1) (A1) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B2) (B1) (A1) (A2) (B2) (A2) (A1) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.11721 -10.26766 -10.17926 -10.17924 -1.05149 Alpha occ. eigenvalues -- -0.77736 -0.71889 -0.54052 -0.46959 -0.46856 Alpha occ. eigenvalues -- -0.46024 -0.41162 -0.40546 -0.38824 -0.36064 Alpha occ. eigenvalues -- -0.25860 Alpha virt. eigenvalues -- -0.02718 -0.00376 0.02618 0.04207 0.04478 Alpha virt. eigenvalues -- 0.05248 0.06644 0.07395 0.08660 0.09884 Alpha virt. eigenvalues -- 0.10213 0.11367 0.13212 0.14808 0.15319 Alpha virt. eigenvalues -- 0.19098 0.20248 0.21260 0.22044 0.25361 Alpha virt. eigenvalues -- 0.25597 0.27797 0.28727 0.30554 0.36718 Alpha virt. eigenvalues -- 0.37884 0.39395 0.42924 0.43728 0.46006 Alpha virt. eigenvalues -- 0.47576 0.49384 0.52534 0.55523 0.57875 Alpha virt. eigenvalues -- 0.57919 0.59210 0.63117 0.64353 0.64771 Alpha virt. eigenvalues -- 0.66649 0.66695 0.71196 0.75402 0.79391 Alpha virt. eigenvalues -- 0.89307 0.96494 0.97135 0.97779 1.02263 Alpha virt. eigenvalues -- 1.02355 1.07446 1.09797 1.10963 1.16464 Alpha virt. eigenvalues -- 1.20760 1.21263 1.21265 1.27238 1.27260 Alpha virt. eigenvalues -- 1.43966 1.44680 1.44768 1.46682 1.61705 Alpha virt. eigenvalues -- 1.63860 1.67045 1.78207 1.81119 1.84806 Alpha virt. eigenvalues -- 1.87827 1.89987 1.93568 1.94327 2.17609 Alpha virt. eigenvalues -- 2.18252 2.18367 2.24738 2.26368 2.30100 Alpha virt. eigenvalues -- 2.32431 2.34860 2.40388 2.40540 2.49966 Alpha virt. eigenvalues -- 2.55331 2.59694 2.64336 2.66139 2.66999 Alpha virt. eigenvalues -- 2.79636 2.79858 2.88603 3.00646 3.05386 Alpha virt. eigenvalues -- 3.16939 3.19525 3.23539 3.29596 3.30719 Alpha virt. eigenvalues -- 3.37054 3.39333 3.46458 3.49962 3.51747 Alpha virt. eigenvalues -- 3.53869 3.61115 3.61956 3.73008 3.82168 Alpha virt. eigenvalues -- 4.16726 4.22110 4.22400 4.24652 4.27951 Alpha virt. eigenvalues -- 4.49334 5.07102 5.29983 5.98116 6.81222 Alpha virt. eigenvalues -- 6.83810 7.05449 7.21212 7.24133 23.90996 Alpha virt. eigenvalues -- 23.95505 24.05591 49.99484 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.228403 0.279908 -0.219307 0.002755 0.001600 0.001600 2 C 0.279908 4.751434 0.279908 -0.051711 -0.024946 -0.024946 3 C -0.219307 0.279908 5.228403 0.429394 0.388102 0.388102 4 H 0.002755 -0.051711 0.429394 0.517310 -0.023015 -0.023015 5 H 0.001600 -0.024946 0.388102 -0.023015 0.560225 -0.033186 6 H 0.001600 -0.024946 0.388102 -0.023015 -0.033186 0.560225 7 O -0.108438 0.478430 -0.108438 0.005777 0.001445 0.001445 8 H 0.429394 -0.051711 0.002755 -0.000267 -0.000019 -0.000019 9 H 0.388102 -0.024946 0.001600 -0.000019 -0.000271 0.000990 10 H 0.388102 -0.024946 0.001600 -0.000019 0.000990 -0.000271 7 8 9 10 1 C -0.108438 0.429394 0.388102 0.388102 2 C 0.478430 -0.051711 -0.024946 -0.024946 3 C -0.108438 0.002755 0.001600 0.001600 4 H 0.005777 -0.000267 -0.000019 -0.000019 5 H 0.001445 -0.000019 -0.000271 0.000990 6 H 0.001445 -0.000019 0.000990 -0.000271 7 O 8.152322 0.005777 0.001445 0.001445 8 H 0.005777 0.517310 -0.023015 -0.023015 9 H 0.001445 -0.023015 0.560225 -0.033186 10 H 0.001445 -0.023015 -0.033186 0.560225 Mulliken charges: 1 1 C -0.392120 2 C 0.413527 3 C -0.392120 4 H 0.142812 5 H 0.129074 6 H 0.129074 7 O -0.431209 8 H 0.142812 9 H 0.129074 10 H 0.129074 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008841 2 C 0.413527 3 C 0.008841 7 O -0.431209 APT charges: 1 1 C -0.110981 2 C 0.825027 3 C -0.110981 4 H 0.013287 5 H 0.017073 6 H 0.017073 7 O -0.697931 8 H 0.013287 9 H 0.017073 10 H 0.017073 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.063548 2 C 0.825027 3 C -0.063548 7 O -0.697931 Electronic spatial extent (au): = 293.3258 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= -3.1051 Tot= 3.1051 Quadrupole moment (field-independent basis, Debye-Ang): XX= -24.4577 YY= -23.8771 ZZ= -29.3821 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.4479 YY= 2.0285 ZZ= -3.4765 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -3.3537 XYY= 0.0000 XXY= -0.0000 XXZ= -0.2592 XZZ= 0.0000 YZZ= -0.0000 YYZ= 1.8054 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -38.3218 YYYY= -200.0456 ZZZZ= -158.3417 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -40.9083 XXZZ= -28.3230 YYZZ= -59.9641 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 1.194207165048D+02 E-N=-6.898232739869D+02 KE= 1.924176183117D+02 Symmetry A1 KE= 1.404331071270D+02 Symmetry A2 KE= 2.055083927341D+00 Symmetry B1 KE= 5.657005179925D+00 Symmetry B2 KE= 4.427242207745D+01 Exact polarizability: 32.451 0.000 44.026 -0.000 0.000 46.021 Approx polarizability: 46.604 0.000 52.463 0.000 0.000 68.642 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 --- -2.6537 -2.5975 0.0006 0.0010 0.0012 1.2536 Low frequencies --- 23.0390 133.2553 381.4864 Diagonal vibrational polarizability: 0.5738878 3.6934371 2.8249917 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 -- 23.0268 133.2549 381.4864 Red. masses -- 1.0172 1.1259 2.1949 Frc consts -- 0.0003 0.0118 0.1882 IR Inten -- 0.0000 0.0980 1.7632 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 0.34 0.00 0.00 0.41 0.00 0.00 -0.00 0.06 0.38 5 1 -0.25 -0.15 0.32 -0.19 -0.16 0.32 -0.01 -0.37 0.12 6 1 -0.25 0.15 -0.32 -0.19 0.16 -0.32 0.01 -0.37 0.12 7 8 0.00 0.00 -0.00 -0.07 -0.00 -0.00 0.00 0.00 -0.13 8 1 -0.34 -0.00 0.00 0.41 0.00 -0.00 0.00 -0.06 0.38 9 1 0.25 0.15 0.32 -0.19 -0.16 -0.32 0.01 0.37 0.12 10 1 0.25 -0.15 -0.32 -0.19 0.16 0.32 -0.01 0.37 0.12 4 5 6 B1 B2 A1 Frequencies -- 490.9773 535.1127 781.2183 Red. masses -- 1.9971 3.6178 3.6694 Frc consts -- 0.2836 0.6104 1.3194 IR Inten -- 0.5119 13.3499 1.8928 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 0.00 -0.13 0.17 0.00 0.27 -0.14 2 6 0.28 -0.00 0.00 -0.00 -0.13 -0.00 -0.00 -0.00 0.15 3 6 -0.02 -0.00 -0.00 0.00 -0.13 -0.17 -0.00 -0.27 -0.14 4 1 -0.30 -0.00 -0.00 0.00 -0.34 -0.44 0.00 -0.42 -0.31 5 1 -0.16 0.37 0.15 0.01 0.08 -0.19 0.00 -0.18 -0.15 6 1 -0.16 -0.37 -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 -0.30 -0.00 0.00 0.00 -0.34 0.44 -0.00 0.42 -0.31 9 1 -0.16 0.37 -0.15 0.01 0.08 0.19 -0.00 0.18 -0.15 10 1 -0.16 -0.37 0.15 -0.01 0.08 0.19 0.00 0.18 -0.15 7 8 9 B2 A2 A1 Frequencies -- 886.4600 887.8414 1084.3015 Red. masses -- 1.5685 1.2114 1.5541 Frc consts -- 0.7262 0.5626 1.0765 IR Inten -- 9.3656 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.03 0.13 -0.10 -0.00 0.00 -0.00 -0.06 -0.11 2 6 -0.00 0.12 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.04 3 6 -0.00 -0.03 -0.13 0.10 -0.00 -0.00 -0.00 0.06 -0.11 4 1 0.00 0.28 0.26 -0.23 0.00 0.00 0.00 0.40 0.32 5 1 -0.04 -0.40 -0.05 -0.12 0.38 0.24 -0.06 -0.32 0.01 6 1 0.04 -0.40 -0.05 -0.12 -0.38 -0.24 0.06 -0.32 0.01 7 8 -0.00 0.02 0.00 0.00 0.00 0.00 -0.00 0.00 0.10 8 1 -0.00 0.28 -0.26 0.23 0.00 -0.00 0.00 -0.40 0.32 9 1 -0.04 -0.40 0.05 0.12 -0.38 0.24 0.06 0.32 0.01 10 1 0.04 -0.40 0.05 0.12 0.38 -0.24 -0.06 0.32 0.01 10 11 12 B1 B2 A1 Frequencies -- 1120.4155 1234.0122 1387.8315 Red. masses -- 1.9733 2.8188 1.2242 Frc consts -- 1.4595 2.5290 1.3892 IR Inten -- 2.5782 73.4301 19.7223 Atom AN X Y Z X Y Z X Y Z 1 6 -0.13 0.00 0.00 -0.00 -0.10 -0.05 0.00 0.08 -0.06 2 6 0.23 0.00 -0.00 0.00 0.37 0.00 -0.00 0.00 0.01 3 6 -0.13 -0.00 -0.00 -0.00 -0.10 0.05 0.00 -0.08 -0.06 4 1 0.29 0.00 0.00 -0.00 -0.44 -0.38 -0.00 0.20 0.29 5 1 0.11 -0.32 -0.27 0.13 -0.01 -0.15 -0.19 0.34 0.19 6 1 0.11 0.32 0.27 -0.13 -0.01 -0.15 0.19 0.34 0.19 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 0.38 0.00 -0.20 0.29 9 1 0.11 -0.32 0.27 0.13 -0.01 0.15 0.19 -0.34 0.19 10 1 0.11 0.32 -0.27 -0.13 -0.01 0.15 -0.19 -0.34 0.19 13 14 15 B2 B2 A2 Frequencies -- 1388.1344 1460.2897 1465.5987 Red. masses -- 1.4013 1.0422 1.0512 Frc consts -- 1.5909 1.3094 1.3303 IR Inten -- 55.7627 0.4942 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.11 -0.05 -0.00 0.03 0.03 0.04 -0.00 -0.00 2 6 0.00 -0.08 0.00 0.00 0.02 -0.00 0.00 -0.00 0.00 3 6 -0.00 0.11 0.05 -0.00 0.03 -0.03 -0.04 0.00 -0.00 4 1 0.00 -0.17 -0.28 0.00 -0.17 -0.26 0.52 -0.00 -0.00 5 1 0.17 -0.37 -0.15 -0.26 -0.11 0.35 0.04 0.31 -0.12 6 1 -0.17 -0.37 -0.15 0.26 -0.11 0.35 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 -0.17 0.28 0.00 -0.17 0.26 -0.52 0.00 -0.00 9 1 0.17 -0.37 0.15 -0.26 -0.11 -0.35 -0.04 -0.31 -0.12 10 1 -0.17 -0.37 0.15 0.26 -0.11 -0.35 -0.04 0.31 0.12 16 17 18 A1 B1 A1 Frequencies -- 1470.6035 1488.1409 1779.3846 Red. masses -- 1.0680 1.0445 9.5347 Frc consts -- 1.3608 1.3629 17.7868 IR Inten -- 32.4867 21.6089 199.6447 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 0.00 -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 -0.00 -0.04 4 1 -0.00 -0.18 -0.27 0.50 0.00 -0.00 0.00 0.16 0.21 5 1 -0.25 -0.14 0.34 0.04 0.33 -0.10 0.10 -0.08 -0.15 6 1 0.25 -0.14 0.34 0.04 -0.33 0.10 -0.10 -0.08 -0.15 7 8 -0.00 0.00 -0.03 0.00 -0.00 0.00 -0.00 -0.00 -0.45 8 1 0.00 0.18 -0.27 0.50 0.00 -0.00 0.00 -0.16 0.21 9 1 0.25 0.14 0.34 0.04 0.33 0.10 -0.10 0.08 -0.15 10 1 -0.25 0.14 0.34 0.04 -0.33 -0.10 0.10 0.08 -0.15 19 20 21 B2 A1 A2 Frequencies -- 3023.5321 3030.7223 3075.5190 Red. masses -- 1.0373 1.0371 1.0984 Frc consts -- 5.5868 5.6128 6.1216 IR Inten -- 1.2589 7.2189 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 0.21 -0.17 -0.00 0.22 -0.18 -0.02 -0.00 0.00 5 1 0.38 0.01 0.27 0.37 0.01 0.27 0.39 0.02 0.30 6 1 -0.38 0.01 0.27 -0.37 0.01 0.27 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 0.21 0.17 0.00 -0.22 -0.18 0.02 0.00 0.00 9 1 0.38 0.01 -0.27 -0.37 -0.01 0.27 -0.39 -0.02 0.30 10 1 -0.38 0.01 -0.27 0.37 -0.01 0.27 -0.39 0.02 -0.30 22 23 24 B1 B2 A1 Frequencies -- 3082.9822 3136.4125 3137.4649 Red. masses -- 1.0986 1.1014 1.1019 Frc consts -- 6.1525 6.3833 6.3910 IR Inten -- 17.7955 11.5702 6.4551 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 -0.41 0.00 0.51 -0.40 5 1 0.39 0.02 0.30 -0.15 -0.01 -0.10 -0.16 -0.01 -0.11 6 1 0.39 -0.02 -0.30 0.15 -0.01 -0.10 0.16 -0.01 -0.11 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 0.41 -0.00 -0.51 -0.40 9 1 0.39 0.02 -0.30 -0.15 -0.01 0.10 0.16 0.01 -0.11 10 1 0.39 -0.02 0.30 0.15 -0.01 0.10 -0.16 0.01 -0.11 ------------------- - 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 -- 177.130306 212.295797 367.211522 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) 0.48898 0.40799 0.23587 Rotational constants (GHZ): 10.18878 8.50107 4.91472 Zero-point vibrational energy 218227.1 (Joules/Mol) 52.15753 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 33.13 191.72 548.87 706.41 769.91 (Kelvin) 1124.00 1275.42 1277.41 1560.07 1612.03 1775.47 1996.78 1997.22 2101.03 2108.67 2115.87 2141.10 2560.14 4350.19 4360.53 4424.99 4435.72 4512.60 4514.11 Zero-point correction= 0.083118 (Hartree/Particle) Thermal correction to Energy= 0.088575 Thermal correction to Enthalpy= 0.089520 Thermal correction to Gibbs Free Energy= 0.054753 Sum of electronic and zero-point Energies= -193.139732 Sum of electronic and thermal Energies= -193.134275 Sum of electronic and thermal Enthalpies= -193.133331 Sum of electronic and thermal Free Energies= -193.168097 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 55.582 16.857 73.172 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.096 Rotational 0.889 2.981 22.761 Vibrational 53.804 10.896 12.315 Vibration 1 0.593 1.985 6.354 Vibration 2 0.613 1.920 2.899 Vibration 3 0.751 1.510 1.033 Vibration 4 0.847 1.270 0.681 Vibration 5 0.890 1.172 0.576 Q Log10(Q) Ln(Q) Total Bot 0.653609D-25 -25.184682 -57.989874 Total V=0 0.111444D+14 13.047055 30.041954 Vib (Bot) 0.178797D-36 -36.747639 -84.614566 Vib (Bot) 1 0.899464D+01 0.953984 2.196629 Vib (Bot) 2 0.152863D+01 0.184301 0.424369 Vib (Bot) 3 0.473456D+00 -0.324720 -0.747695 Vib (Bot) 4 0.337417D+00 -0.471833 -1.086435 Vib (Bot) 5 0.297444D+00 -0.526595 -1.212530 Vib (V=0) 0.304858D+02 1.484098 3.417262 Vib (V=0) 1 0.950852D+01 0.978113 2.252189 Vib (V=0) 2 0.210832D+01 0.323937 0.745892 Vib (V=0) 3 0.118859D+01 0.075033 0.172771 Vib (V=0) 4 0.110320D+01 0.042654 0.098215 Vib (V=0) 5 0.108178D+01 0.034141 0.078612 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173806D+08 7.240066 16.670868 Rotational 0.210325D+05 4.322891 9.953824 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000030697 0.000000000 -0.000034545 2 6 0.000025338 -0.000000000 -0.000014629 3 6 0.000045265 0.000000000 -0.000009312 4 1 -0.000002306 -0.000000000 -0.000015337 5 1 -0.000021231 -0.000011174 0.000005460 6 1 -0.000021231 0.000011174 0.000005460 7 8 -0.000037973 0.000000000 0.000021924 8 1 0.000012129 -0.000000000 0.000009665 9 1 -0.000015344 0.000011174 0.000015657 10 1 -0.000015344 -0.000011174 0.000015657 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045265 RMS 0.000018214 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000043847 RMS 0.000013665 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 --- 0.00003 0.00110 0.02805 0.05267 0.05385 Eigenvalues --- 0.05453 0.05712 0.11911 0.12090 0.12444 Eigenvalues --- 0.12658 0.12689 0.13812 0.20938 0.21174 Eigenvalues --- 0.28980 0.29806 0.32974 0.33165 0.33778 Eigenvalues --- 0.33854 0.34681 0.34818 0.83719 Angle between quadratic step and forces= 39.26 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012862 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86307 -0.00001 0.00000 0.00002 0.00002 2.86309 R2 2.05640 -0.00001 0.00000 -0.00004 -0.00004 2.05636 R3 2.06719 -0.00000 0.00000 -0.00002 -0.00002 2.06716 R4 2.06719 -0.00000 0.00000 -0.00002 -0.00002 2.06716 R5 2.86307 -0.00001 0.00000 0.00002 0.00002 2.86309 R6 2.28749 0.00004 0.00000 0.00004 0.00004 2.28754 R7 2.05640 -0.00001 0.00000 -0.00004 -0.00004 2.05636 R8 2.06719 -0.00000 0.00000 -0.00002 -0.00002 2.06716 R9 2.06719 -0.00000 0.00000 -0.00002 -0.00002 2.06716 A1 1.92104 -0.00000 0.00000 -0.00006 -0.00006 1.92097 A2 1.92375 -0.00002 0.00000 -0.00011 -0.00011 1.92364 A3 1.92375 -0.00002 0.00000 -0.00011 -0.00011 1.92364 A4 1.91500 0.00000 0.00000 -0.00002 -0.00002 1.91498 A5 1.91500 0.00000 0.00000 -0.00002 -0.00002 1.91498 A6 1.86454 0.00003 0.00000 0.00034 0.00034 1.86487 A7 2.03647 -0.00002 0.00000 -0.00013 -0.00013 2.03634 A8 2.12336 0.00001 0.00000 0.00006 0.00006 2.12342 A9 2.12336 0.00001 0.00000 0.00006 0.00006 2.12342 A10 1.92104 -0.00000 0.00000 -0.00006 -0.00006 1.92097 A11 1.92375 -0.00002 0.00000 -0.00011 -0.00011 1.92364 A12 1.92375 -0.00002 0.00000 -0.00011 -0.00011 1.92364 A13 1.91500 0.00000 0.00000 -0.00002 -0.00002 1.91498 A14 1.91500 0.00000 0.00000 -0.00002 -0.00002 1.91498 A15 1.86454 0.00003 0.00000 0.00034 0.00034 1.86487 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 -1.02695 -0.00001 0.00000 -0.00014 -0.00014 -1.02709 D4 2.11464 -0.00001 0.00000 -0.00014 -0.00014 2.11450 D5 1.02695 0.00001 0.00000 0.00014 0.00014 1.02709 D6 -2.11464 0.00001 0.00000 0.00014 0.00014 -2.11450 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02695 -0.00001 0.00000 -0.00014 -0.00014 -1.02709 D9 1.02695 0.00001 0.00000 0.00014 0.00014 1.02709 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11464 -0.00001 0.00000 -0.00014 -0.00014 2.11450 D12 -2.11464 0.00001 0.00000 0.00014 0.00014 -2.11450 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000282 0.001800 YES RMS Displacement 0.000129 0.001200 YES Predicted change in Energy=-2.169961D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5151 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0882 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0939 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5151 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2105 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0882 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0939 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0939 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.0673 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.223 -DE/DX = 0.0 ! ! A3 A(2,1,10) 110.223 -DE/DX = 0.0 ! ! A4 A(8,1,9) 109.7214 -DE/DX = 0.0 ! ! A5 A(8,1,10) 109.7214 -DE/DX = 0.0 ! ! A6 A(9,1,10) 106.8301 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.6811 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.6594 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.6594 -DE/DX = 0.0 ! ! A10 A(2,3,4) 110.0673 -DE/DX = 0.0 ! ! A11 A(2,3,5) 110.223 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.223 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.7214 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.7214 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.8301 -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) -58.84 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) 121.16 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 58.84 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) -121.16 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -58.84 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 58.84 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 121.16 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -121.16 -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 0.122165D+01 0.310513D+01 0.103576D+02 x 0.105798D+01 0.268912D+01 0.896995D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.610827D+00 -0.155257D+01 -0.517880D+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 0.408326D+02 0.605077D+01 0.673239D+01 aniso 0.126907D+02 0.188056D+01 0.209241D+01 xx 0.455223D+02 0.674571D+01 0.750562D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.324510D+02 0.480874D+01 0.535044D+01 zx -0.864120D+00 -0.128049D+00 -0.142474D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.445245D+02 0.659785D+01 0.734110D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.08328777 -0.00000000 -0.03368078 6 2.52028828 -0.00000000 -1.53641995 6 4.95728878 -0.00000000 -0.03368078 1 6.57169590 -0.00000000 -1.30743988 1 5.03871954 1.65989837 1.19569902 1 5.03871954 -1.65989837 1.19569902 8 2.52028828 -0.00000000 -3.82391234 1 -1.53111934 -0.00000000 -1.30743988 1 0.00185701 -1.65989837 1.19569902 1 0.00185701 1.65989837 1.19569902 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.122165D+01 0.310513D+01 0.103576D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.122165D+01 0.310513D+01 0.103576D+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 0.408326D+02 0.605077D+01 0.673239D+01 aniso 0.126907D+02 0.188056D+01 0.209241D+01 xx 0.440256D+02 0.652392D+01 0.725885D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.324510D+02 0.480874D+01 0.535044D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.460212D+02 0.681964D+01 0.758788D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C3H6O1\ESSELMAN\15-May- 2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G (2d,p) Freq\\C3H6O acetone\\0,1\C,0.0066017354,0.,0.0470807483\C,-0.03 72723697,0.,1.5615192127\C,1.2962068655,0.,2.2807423552\H,1.1396211162 ,0.,3.3576164579\H,1.881153808,-0.8783803923,1.9927806319\H,1.88115380 8,0.8783803923,1.9927806319\O,-1.0855864558,0.,2.1667636325\H,-1.00429 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EXPERIENCE IS THE FRUIT OF THE TREE OF ERRORS. Job cpu time: 0 days 0 hours 3 minutes 9.3 seconds. Elapsed time: 0 days 0 hours 0 minutes 12.6 seconds. File lengths (MBytes): RWF= 17 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Fri May 15 16:57:52 2026.