Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/514130/Gau-23815.inp" -scrdir="/scratch/webmo-13362/514130/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 23816. 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). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 26-Aug-2020 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------- 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 1.5168 B2 1.5168 B3 1.11365 B4 1.11348 B5 1.11348 B6 1.21037 B7 1.11348 B8 1.11348 B9 1.11365 A1 116.58297 A2 111.17541 A3 110.04316 A4 110.04316 A5 121.70851 A6 110.04316 A7 110.04316 A8 111.17541 D1 180. D2 -58.71186 D3 58.71186 D4 -180. D5 -58.71186 D6 58.71186 D7 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5168 estimate D2E/DX2 ! ! R2 R(1,8) 1.1135 estimate D2E/DX2 ! ! R3 R(1,9) 1.1135 estimate D2E/DX2 ! ! R4 R(1,10) 1.1137 estimate D2E/DX2 ! ! R5 R(2,3) 1.5168 estimate D2E/DX2 ! ! R6 R(2,7) 1.2104 estimate D2E/DX2 ! ! R7 R(3,4) 1.1137 estimate D2E/DX2 ! ! R8 R(3,5) 1.1135 estimate D2E/DX2 ! ! R9 R(3,6) 1.1135 estimate D2E/DX2 ! ! A1 A(2,1,8) 110.0432 estimate D2E/DX2 ! ! A2 A(2,1,9) 110.0432 estimate D2E/DX2 ! ! A3 A(2,1,10) 111.1754 estimate D2E/DX2 ! ! A4 A(8,1,9) 106.7984 estimate D2E/DX2 ! ! A5 A(8,1,10) 109.3382 estimate D2E/DX2 ! ! A6 A(9,1,10) 109.3382 estimate D2E/DX2 ! ! A7 A(1,2,3) 116.583 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.7085 estimate D2E/DX2 ! ! A9 A(3,2,7) 121.7085 estimate D2E/DX2 ! ! A10 A(2,3,4) 111.1754 estimate D2E/DX2 ! ! A11 A(2,3,5) 110.0432 estimate D2E/DX2 ! ! A12 A(2,3,6) 110.0432 estimate D2E/DX2 ! ! A13 A(4,3,5) 109.3382 estimate D2E/DX2 ! ! A14 A(4,3,6) 109.3382 estimate D2E/DX2 ! ! A15 A(5,3,6) 106.7984 estimate D2E/DX2 ! ! D1 D(8,1,2,3) -58.7119 estimate D2E/DX2 ! ! D2 D(8,1,2,7) 121.2881 estimate D2E/DX2 ! ! D3 D(9,1,2,3) 58.7119 estimate D2E/DX2 ! ! D4 D(9,1,2,7) -121.2881 estimate D2E/DX2 ! ! D5 D(10,1,2,3) 180.0 estimate D2E/DX2 ! ! D6 D(10,1,2,7) 0.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) -58.7119 estimate D2E/DX2 ! ! D9 D(1,2,3,6) 58.7119 estimate D2E/DX2 ! ! D10 D(7,2,3,4) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,3,5) 121.2881 estimate D2E/DX2 ! ! D12 D(7,2,3,6) -121.2881 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 1.516796 3 6 0 1.356451 0.000000 2.195552 4 1 0 1.251501 0.000000 3.304247 5 1 0 1.940830 -0.893908 1.880501 6 1 0 1.940830 0.893908 1.880501 7 8 0 -1.029702 0.000000 2.152964 8 1 0 0.543251 0.893908 -0.381619 9 1 0 0.543251 -0.893908 -0.381619 10 1 0 -1.038456 0.000000 -0.402278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.516796 0.000000 3 C 2.580777 1.516796 0.000000 4 H 3.533313 2.182026 1.113651 0.000000 5 H 2.846432 2.167527 1.113475 1.816947 0.000000 6 H 2.846432 2.167527 1.113475 1.816947 1.787817 7 O 2.386534 1.210371 2.386534 2.555257 3.114060 8 H 1.113475 2.167527 2.846432 3.858277 3.204169 9 H 1.113475 2.167527 2.846432 3.858277 2.659025 10 H 1.113651 2.182026 3.533313 4.356860 3.858277 6 7 8 9 10 6 H 0.000000 7 O 3.114060 0.000000 8 H 2.659025 3.114060 0.000000 9 H 3.204169 3.114060 1.787817 0.000000 10 H 3.858277 2.555257 1.816947 1.816947 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 1.290388 -0.610537 2 6 0 -0.000000 0.000000 0.186688 3 6 0 -0.000000 -1.290388 -0.610537 4 1 0 0.000000 -2.178430 0.061476 5 1 0 -0.893908 -1.329512 -1.273277 6 1 0 0.893908 -1.329512 -1.273277 7 8 0 -0.000000 0.000000 1.397059 8 1 0 0.893908 1.329512 -1.273277 9 1 0 -0.893908 1.329512 -1.273277 10 1 0 0.000000 2.178430 0.061476 --------------------------------------------------------------------- Rotational constants (GHZ): 10.1218211 8.4405856 4.8894116 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.8163985909 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= 72 RedAO= T EigKep= 4.73D-03 NBF= 31 8 12 21 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 12 21 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B2) (A1) (A1) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=4367756. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.154324629 A.U. after 12 cycles NFock= 12 Conv=0.61D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13513 -10.27706 -10.19588 -10.19587 -1.03838 Alpha occ. eigenvalues -- -0.76553 -0.70562 -0.52881 -0.45716 -0.45608 Alpha occ. eigenvalues -- -0.44602 -0.40076 -0.39078 -0.37748 -0.34723 Alpha occ. eigenvalues -- -0.24391 Alpha virt. eigenvalues -- -0.01045 0.08363 0.12993 0.14418 0.15727 Alpha virt. eigenvalues -- 0.16619 0.17491 0.20039 0.29126 0.32512 Alpha virt. eigenvalues -- 0.49615 0.53892 0.56909 0.57662 0.57706 Alpha virt. eigenvalues -- 0.69662 0.70008 0.70067 0.77613 0.78077 Alpha virt. eigenvalues -- 0.82358 0.87099 0.87638 0.89607 0.90359 Alpha virt. eigenvalues -- 0.92871 0.94424 1.01799 1.09942 1.17036 Alpha virt. eigenvalues -- 1.40139 1.42901 1.42946 1.56807 1.76297 Alpha virt. eigenvalues -- 1.77369 1.79092 1.80849 1.91191 1.94035 Alpha virt. eigenvalues -- 2.02826 2.07141 2.09334 2.17506 2.18542 Alpha virt. eigenvalues -- 2.35535 2.39715 2.48343 2.60315 2.70064 Alpha virt. eigenvalues -- 2.96176 2.98164 3.94998 4.08606 4.26283 Alpha virt. eigenvalues -- 4.44170 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.394759 0.308009 -0.148184 0.005766 0.003760 0.003760 2 C 0.308009 4.420142 0.308009 -0.017943 -0.020978 -0.020978 3 C -0.148184 0.308009 5.394759 0.349043 0.346273 0.346273 4 H 0.005766 -0.017943 0.349043 0.523825 -0.021564 -0.021564 5 H 0.003760 -0.020978 0.346273 -0.021564 0.553742 -0.026889 6 H 0.003760 -0.020978 0.346273 -0.021564 -0.026889 0.553742 7 O -0.085400 0.621249 -0.085400 0.004949 0.001485 0.001485 8 H 0.346273 -0.020978 0.003760 -0.000115 -0.000447 0.001073 9 H 0.346273 -0.020978 0.003760 -0.000115 0.001073 -0.000447 10 H 0.349043 -0.017943 0.005766 -0.000158 -0.000115 -0.000115 7 8 9 10 1 C -0.085400 0.346273 0.346273 0.349043 2 C 0.621249 -0.020978 -0.020978 -0.017943 3 C -0.085400 0.003760 0.003760 0.005766 4 H 0.004949 -0.000115 -0.000115 -0.000158 5 H 0.001485 -0.000447 0.001073 -0.000115 6 H 0.001485 0.001073 -0.000447 -0.000115 7 O 7.958372 0.001485 0.001485 0.004949 8 H 0.001485 0.553742 -0.026889 -0.021564 9 H 0.001485 -0.026889 0.553742 -0.021564 10 H 0.004949 -0.021564 -0.021564 0.523825 Mulliken charges: 1 1 C -0.524060 2 C 0.462389 3 C -0.524060 4 H 0.177876 5 H 0.163659 6 H 0.163659 7 O -0.424657 8 H 0.163659 9 H 0.163659 10 H 0.177876 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018866 2 C 0.462389 3 C -0.018866 7 O -0.424657 Electronic spatial extent (au): = 293.9103 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.7897 Tot= 2.7897 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.9429 YY= -23.5175 ZZ= -28.3118 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3145 YY= 1.7400 ZZ= -3.0544 XY= -0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.2777 XYY= 0.0000 XXY= -0.0000 XXZ= 0.4028 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.6120 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.8918 YYYY= -195.6874 ZZZZ= -148.1833 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -39.8932 XXZZ= -26.5525 YYZZ= -57.6067 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -0.0000 N-N= 1.188163985909D+02 E-N=-6.875354318247D+02 KE= 1.912446070841D+02 Symmetry A1 KE= 1.396989390458D+02 Symmetry A2 KE= 2.006976944091D+00 Symmetry B1 KE= 5.549560878131D+00 Symmetry B2 KE= 4.398913021602D+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 -0.000080884 0.000000000 -0.013229041 2 6 0.002562806 -0.000000000 -0.001583348 3 6 0.011794368 0.000000000 0.005992242 4 1 -0.000291537 -0.000000000 -0.014107795 5 1 -0.004307611 0.008245685 0.003153551 6 1 -0.004307611 -0.008245685 0.003153551 7 8 -0.008359875 0.000000000 0.005164880 8 1 -0.004747808 -0.008245685 0.002441049 9 1 -0.004747808 0.008245685 0.002441049 10 1 0.012485960 -0.000000000 0.006573862 ------------------------------------------------------------------- Cartesian Forces: Max 0.014107795 RMS 0.006428746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014017534 RMS 0.005049823 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 --- 0.00544 0.00544 0.00544 0.07085 0.07085 Eigenvalues --- 0.07356 0.07356 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.25000 0.25000 Eigenvalues --- 0.30677 0.30677 0.32216 0.32216 0.32235 Eigenvalues --- 0.32235 0.32235 0.32235 0.99780 RFO step: Lambda=-2.74772612D-03 EMin= 5.43769757D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01751318 RMS(Int)= 0.00013585 Iteration 2 RMS(Cart)= 0.00021965 RMS(Int)= 0.00004117 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00004117 ClnCor: largest displacement from symmetrization is 1.08D-09 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86633 0.00177 0.00000 0.00573 0.00573 2.87206 R2 2.10416 -0.00977 0.00000 -0.03006 -0.03006 2.07410 R3 2.10416 -0.00977 0.00000 -0.03006 -0.03006 2.07410 R4 2.10450 -0.01402 0.00000 -0.04314 -0.04314 2.06135 R5 2.86633 0.00177 0.00000 0.00573 0.00573 2.87206 R6 2.28727 0.00983 0.00000 0.00982 0.00982 2.29709 R7 2.10450 -0.01402 0.00000 -0.04314 -0.04314 2.06135 R8 2.10416 -0.00977 0.00000 -0.03006 -0.03006 2.07410 R9 2.10416 -0.00977 0.00000 -0.03006 -0.03006 2.07410 A1 1.92062 0.00171 0.00000 0.01131 0.01127 1.93189 A2 1.92062 0.00171 0.00000 0.01131 0.01127 1.93189 A3 1.94038 -0.00301 0.00000 -0.02018 -0.02014 1.92024 A4 1.86398 -0.00108 0.00000 -0.00323 -0.00333 1.86065 A5 1.90831 0.00038 0.00000 0.00073 0.00076 1.90908 A6 1.90831 0.00038 0.00000 0.00073 0.00076 1.90908 A7 2.03476 -0.00206 0.00000 -0.00816 -0.00816 2.02659 A8 2.12421 0.00103 0.00000 0.00408 0.00408 2.12830 A9 2.12421 0.00103 0.00000 0.00408 0.00408 2.12830 A10 1.94038 -0.00301 0.00000 -0.02018 -0.02014 1.92024 A11 1.92062 0.00171 0.00000 0.01131 0.01127 1.93189 A12 1.92062 0.00171 0.00000 0.01131 0.01127 1.93189 A13 1.90831 0.00038 0.00000 0.00073 0.00076 1.90908 A14 1.90831 0.00038 0.00000 0.00073 0.00076 1.90908 A15 1.86398 -0.00108 0.00000 -0.00323 -0.00333 1.86065 D1 -1.02472 -0.00037 0.00000 -0.00482 -0.00487 -1.02959 D2 2.11688 -0.00037 0.00000 -0.00482 -0.00487 2.11200 D3 1.02472 0.00037 0.00000 0.00482 0.00487 1.02959 D4 -2.11688 0.00037 0.00000 0.00482 0.00487 -2.11200 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02472 -0.00037 0.00000 -0.00482 -0.00487 -1.02959 D9 1.02472 0.00037 0.00000 0.00482 0.00487 1.02959 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11688 -0.00037 0.00000 -0.00482 -0.00487 2.11200 D12 -2.11688 0.00037 0.00000 0.00482 0.00487 -2.11200 Item Value Threshold Converged? Maximum Force 0.014018 0.000450 NO RMS Force 0.005050 0.000300 NO Maximum Displacement 0.052810 0.001800 NO RMS Displacement 0.017467 0.001200 NO Predicted change in Energy=-1.386749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004957 0.000000 -0.002249 2 6 0 -0.001247 0.000000 1.517566 3 6 0 1.360680 -0.000000 2.192126 4 1 0 1.240455 -0.000000 3.276301 5 1 0 1.942938 -0.880046 1.890216 6 1 0 1.942938 0.880046 1.890216 7 8 0 -1.035370 0.000000 2.156466 8 1 0 0.535507 0.880046 -0.387852 9 1 0 0.535507 -0.880046 -0.387852 10 1 0 -1.018408 0.000000 -0.379894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519827 0.000000 3 C 2.579392 1.519827 0.000000 4 H 3.503619 2.152898 1.090821 0.000000 5 H 2.848100 2.166380 1.097568 1.785832 0.000000 6 H 2.848100 2.166380 1.097568 1.785832 1.760093 7 O 2.396316 1.215568 2.396316 2.536417 3.117000 8 H 1.097568 2.166380 2.848100 3.833725 3.204431 9 H 1.097568 2.166380 2.848100 3.833725 2.677770 10 H 1.090821 2.152898 3.503619 4.297700 3.833725 6 7 8 9 10 6 H 0.000000 7 O 3.117000 0.000000 8 H 2.677770 3.117000 0.000000 9 H 3.204431 3.117000 1.760093 0.000000 10 H 3.833725 2.536417 1.785832 1.785832 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 1.289696 -0.615935 2 6 0 0.000000 0.000000 0.188154 3 6 0 -0.000000 -1.289696 -0.615935 4 1 0 -0.000000 -2.148850 0.056185 5 1 0 -0.880046 -1.338885 -1.269964 6 1 0 0.880046 -1.338885 -1.269964 7 8 0 0.000000 0.000000 1.403722 8 1 0 0.880046 1.338885 -1.269964 9 1 0 -0.880046 1.338885 -1.269964 10 1 0 0.000000 2.148850 0.056185 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0553452 8.4829740 4.8785953 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.9848635783 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= 72 RedAO= T EigKep= 4.79D-03 NBF= 31 8 12 21 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 12 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/514130/Gau-23816.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=4367756. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -193.155676356 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0094 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000148577 0.000000000 -0.001181883 2 6 0.000811159 -0.000000000 -0.000501149 3 6 0.000990456 0.000000000 0.000661755 4 1 -0.000349948 -0.000000000 0.000702320 5 1 -0.000385794 -0.000076034 -0.000226323 6 1 -0.000385794 0.000076034 -0.000226323 7 8 0.000193656 0.000000000 -0.000119644 8 1 0.000029758 0.000076034 0.000446289 9 1 0.000029758 -0.000076034 0.000446289 10 1 -0.000784675 -0.000000000 -0.000001330 ------------------------------------------------------------------- Cartesian Forces: Max 0.001181883 RMS 0.000441723 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001421302 RMS 0.000421282 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.35D-03 DEPred=-1.39D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 9.56D-02 DXNew= 5.0454D-01 2.8671D-01 Trust test= 9.75D-01 RLast= 9.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00544 0.00544 0.00544 0.07181 0.07181 Eigenvalues --- 0.07248 0.07261 0.15792 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16325 0.25000 0.25020 Eigenvalues --- 0.30541 0.30677 0.31823 0.32216 0.32235 Eigenvalues --- 0.32235 0.32235 0.33824 0.99826 RFO step: Lambda=-2.44254443D-05 EMin= 5.43769757D-03 Quartic linear search produced a step of -0.02994. Iteration 1 RMS(Cart)= 0.00277194 RMS(Int)= 0.00000614 Iteration 2 RMS(Cart)= 0.00000894 RMS(Int)= 0.00000146 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000146 ClnCor: largest displacement from symmetrization is 3.01D-10 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87206 0.00029 -0.00017 0.00114 0.00097 2.87303 R2 2.07410 -0.00008 0.00090 -0.00146 -0.00056 2.07354 R3 2.07410 -0.00008 0.00090 -0.00146 -0.00056 2.07354 R4 2.06135 0.00074 0.00129 0.00047 0.00176 2.06311 R5 2.87206 0.00029 -0.00017 0.00114 0.00097 2.87303 R6 2.29709 -0.00023 -0.00029 0.00017 -0.00013 2.29696 R7 2.06135 0.00074 0.00129 0.00047 0.00176 2.06311 R8 2.07410 -0.00008 0.00090 -0.00146 -0.00056 2.07354 R9 2.07410 -0.00008 0.00090 -0.00146 -0.00056 2.07354 A1 1.93189 -0.00050 -0.00034 -0.00260 -0.00294 1.92894 A2 1.93189 -0.00050 -0.00034 -0.00260 -0.00294 1.92894 A3 1.92024 -0.00017 0.00060 -0.00175 -0.00115 1.91908 A4 1.86065 0.00046 0.00010 0.00243 0.00253 1.86318 A5 1.90908 0.00037 -0.00002 0.00238 0.00236 1.91143 A6 1.90908 0.00037 -0.00002 0.00238 0.00236 1.91143 A7 2.02659 0.00142 0.00024 0.00518 0.00542 2.03202 A8 2.12830 -0.00071 -0.00012 -0.00259 -0.00271 2.12558 A9 2.12830 -0.00071 -0.00012 -0.00259 -0.00271 2.12558 A10 1.92024 -0.00017 0.00060 -0.00175 -0.00115 1.91908 A11 1.93189 -0.00050 -0.00034 -0.00260 -0.00294 1.92894 A12 1.93189 -0.00050 -0.00034 -0.00260 -0.00294 1.92894 A13 1.90908 0.00037 -0.00002 0.00238 0.00236 1.91143 A14 1.90908 0.00037 -0.00002 0.00238 0.00236 1.91143 A15 1.86065 0.00046 0.00010 0.00243 0.00253 1.86318 D1 -1.02959 0.00003 0.00015 0.00013 0.00027 -1.02931 D2 2.11200 0.00003 0.00015 0.00013 0.00027 2.11228 D3 1.02959 -0.00003 -0.00015 -0.00013 -0.00027 1.02931 D4 -2.11200 -0.00003 -0.00015 -0.00013 -0.00027 -2.11228 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02959 0.00003 0.00015 0.00013 0.00027 -1.02931 D9 1.02959 -0.00003 -0.00015 -0.00013 -0.00027 1.02931 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11200 0.00003 0.00015 0.00013 0.00027 2.11228 D12 -2.11200 -0.00003 -0.00015 -0.00013 -0.00027 -2.11228 Item Value Threshold Converged? Maximum Force 0.001421 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.006278 0.001800 NO RMS Displacement 0.002769 0.001200 NO Predicted change in Energy=-1.359017D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004100 0.000000 -0.004789 2 6 0 0.002018 0.000000 1.515549 3 6 0 1.362569 -0.000000 2.194029 4 1 0 1.238049 -0.000000 3.278658 5 1 0 1.943148 -0.880637 1.891691 6 1 0 1.943148 0.880637 1.891691 7 8 0 -1.032048 0.000000 2.154414 8 1 0 0.534282 0.880637 -0.388700 9 1 0 0.534282 -0.880637 -0.388700 10 1 0 -1.021592 0.000000 -0.378797 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520340 0.000000 3 C 2.584616 1.520340 0.000000 4 H 3.507657 2.153213 1.091753 0.000000 5 H 2.851678 2.164484 1.097270 1.787837 0.000000 6 H 2.851678 2.164484 1.097270 1.787837 1.761273 7 O 2.394945 1.215500 2.394945 2.533232 3.113894 8 H 1.097270 2.164484 2.851678 3.836707 3.207361 9 H 1.097270 2.164484 2.851678 3.836707 2.680501 10 H 1.091753 2.153213 3.507657 4.299180 3.836707 6 7 8 9 10 6 H 0.000000 7 O 3.113894 0.000000 8 H 2.680501 3.113894 0.000000 9 H 3.207361 3.113894 1.761273 0.000000 10 H 3.836707 2.533232 1.787837 1.787837 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 1.292308 -0.614898 2 6 0 0.000000 -0.000000 0.185960 3 6 0 -0.000000 -1.292308 -0.614898 4 1 0 -0.000000 -2.149590 0.061114 5 1 0 -0.880637 -1.340250 -1.267724 6 1 0 0.880637 -1.340250 -1.267724 7 8 0 0.000000 -0.000000 1.401460 8 1 0 0.880637 1.340250 -1.267724 9 1 0 -0.880637 1.340250 -1.267724 10 1 0 0.000000 2.149590 0.061114 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0867251 8.4564022 4.8775378 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.9766887594 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= 72 RedAO= T EigKep= 4.80D-03 NBF= 31 8 12 21 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 12 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/514130/Gau-23816.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=4367756. 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) = -193.155691798 A.U. after 8 cycles NFock= 8 Conv=0.20D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073678 0.000000000 -0.000311435 2 6 0.000146314 -0.000000000 -0.000090396 3 6 0.000245542 0.000000000 0.000205254 4 1 -0.000171854 -0.000000000 -0.000015552 5 1 0.000004483 -0.000091917 -0.000062460 6 1 0.000004483 0.000091917 -0.000062460 7 8 -0.000208023 0.000000000 0.000128520 8 1 0.000057863 0.000091917 0.000023941 9 1 0.000057863 -0.000091917 0.000023941 10 1 -0.000062995 -0.000000000 0.000160646 ------------------------------------------------------------------- Cartesian Forces: Max 0.000311435 RMS 0.000115937 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244522 RMS 0.000098381 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -1.54D-05 DEPred=-1.36D-05 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.12D-02 DXNew= 5.0454D-01 3.3736D-02 Trust test= 1.14D+00 RLast= 1.12D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00544 0.00544 0.00544 0.07202 0.07202 Eigenvalues --- 0.07280 0.07313 0.12632 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17205 0.24362 0.25000 Eigenvalues --- 0.30412 0.30677 0.32216 0.32235 0.32235 Eigenvalues --- 0.32235 0.32262 0.34555 1.00551 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.09774374D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23624 -0.23624 Iteration 1 RMS(Cart)= 0.00122426 RMS(Int)= 0.00000168 Iteration 2 RMS(Cart)= 0.00000164 RMS(Int)= 0.00000062 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000062 ClnCor: largest displacement from symmetrization is 7.07D-11 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87303 0.00010 0.00023 0.00023 0.00046 2.87349 R2 2.07354 0.00009 -0.00013 0.00037 0.00024 2.07378 R3 2.07354 0.00009 -0.00013 0.00037 0.00024 2.07378 R4 2.06311 0.00000 0.00042 -0.00040 0.00002 2.06313 R5 2.87303 0.00010 0.00023 0.00023 0.00046 2.87349 R6 2.29696 0.00024 -0.00003 0.00033 0.00030 2.29726 R7 2.06311 0.00000 0.00042 -0.00040 0.00002 2.06313 R8 2.07354 0.00009 -0.00013 0.00037 0.00024 2.07378 R9 2.07354 0.00009 -0.00013 0.00037 0.00024 2.07378 A1 1.92894 -0.00003 -0.00070 0.00039 -0.00030 1.92864 A2 1.92894 -0.00003 -0.00070 0.00039 -0.00030 1.92864 A3 1.91908 -0.00023 -0.00027 -0.00164 -0.00191 1.91717 A4 1.86318 0.00006 0.00060 0.00023 0.00083 1.86401 A5 1.91143 0.00012 0.00056 0.00034 0.00090 1.91233 A6 1.91143 0.00012 0.00056 0.00034 0.00090 1.91233 A7 2.03202 0.00019 0.00128 -0.00011 0.00117 2.03319 A8 2.12558 -0.00009 -0.00064 0.00005 -0.00059 2.12500 A9 2.12558 -0.00009 -0.00064 0.00005 -0.00059 2.12500 A10 1.91908 -0.00023 -0.00027 -0.00164 -0.00191 1.91717 A11 1.92894 -0.00003 -0.00070 0.00039 -0.00030 1.92864 A12 1.92894 -0.00003 -0.00070 0.00039 -0.00030 1.92864 A13 1.91143 0.00012 0.00056 0.00034 0.00090 1.91233 A14 1.91143 0.00012 0.00056 0.00034 0.00090 1.91233 A15 1.86318 0.00006 0.00060 0.00023 0.00083 1.86401 D1 -1.02931 -0.00002 0.00006 -0.00039 -0.00032 -1.02964 D2 2.11228 -0.00002 0.00006 -0.00039 -0.00032 2.11196 D3 1.02931 0.00002 -0.00006 0.00039 0.00032 1.02964 D4 -2.11228 0.00002 -0.00006 0.00039 0.00032 -2.11196 D5 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02931 -0.00002 0.00006 -0.00039 -0.00032 -1.02964 D9 1.02931 0.00002 -0.00006 0.00039 0.00032 1.02964 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11228 -0.00002 0.00006 -0.00039 -0.00032 2.11196 D12 -2.11228 0.00002 -0.00006 0.00039 0.00032 -2.11196 Item Value Threshold Converged? Maximum Force 0.000245 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.003738 0.001800 NO RMS Displacement 0.001224 0.001200 NO Predicted change in Energy=-1.048783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004121 0.000000 -0.005597 2 6 0 0.002930 0.000000 1.514986 3 6 0 1.363301 -0.000000 2.194371 4 1 0 1.236071 -0.000000 3.278694 5 1 0 1.943744 -0.881010 1.892400 6 1 0 1.943744 0.881010 1.892400 7 8 0 -1.031271 0.000000 2.153934 8 1 0 0.533914 0.881010 -0.389550 9 1 0 0.533914 -0.881010 -0.389550 10 1 0 -1.022510 0.000000 -0.377044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520583 0.000000 3 C 2.585968 1.520583 0.000000 4 H 3.507744 2.152047 1.091762 0.000000 5 H 2.853192 2.164573 1.097396 1.788516 0.000000 6 H 2.853192 2.164573 1.097396 1.788516 1.762020 7 O 2.394913 1.215659 2.394913 2.530993 3.113726 8 H 1.097396 2.164573 2.853192 3.837345 3.209303 9 H 1.097396 2.164573 2.853192 3.837345 2.682334 10 H 1.091762 2.152047 3.507744 4.297163 3.837345 6 7 8 9 10 6 H 0.000000 7 O 3.113726 0.000000 8 H 2.682334 3.113726 0.000000 9 H 3.209303 3.113726 1.762020 0.000000 10 H 3.837345 2.530993 1.788516 1.788516 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 1.292984 -0.614835 2 6 0 -0.000000 -0.000000 0.185394 3 6 0 -0.000000 -1.292984 -0.614835 4 1 0 0.000000 -2.148582 0.063322 5 1 0 -0.881010 -1.341167 -1.267352 6 1 0 0.881010 -1.341167 -1.267352 7 8 0 -0.000000 -0.000000 1.401053 8 1 0 0.881010 1.341167 -1.267352 9 1 0 -0.881010 1.341167 -1.267352 10 1 0 0.000000 2.148582 0.063322 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0912114 8.4499325 4.8766820 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.9659881256 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= 72 RedAO= T EigKep= 4.80D-03 NBF= 31 8 12 21 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 12 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/514130/Gau-23816.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=4367756. 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) = -193.155692879 A.U. after 7 cycles NFock= 7 Conv=0.68D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017225 0.000000000 -0.000007214 2 6 0.000017528 -0.000000000 -0.000010829 3 6 -0.000001257 -0.000000000 0.000018633 4 1 -0.000002191 -0.000000000 -0.000015556 5 1 0.000006795 0.000012174 0.000005532 6 1 0.000006795 -0.000012174 0.000005532 7 8 -0.000019562 0.000000000 0.000012086 8 1 -0.000001906 -0.000012174 -0.000008552 9 1 -0.000001906 0.000012174 -0.000008552 10 1 0.000012931 -0.000000000 0.000008921 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019562 RMS 0.000010073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000034300 RMS 0.000012030 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= -1.08D-06 DEPred=-1.05D-06 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 3.99D-03 DXNew= 5.0454D-01 1.1976D-02 Trust test= 1.03D+00 RLast= 3.99D-03 DXMaxT set to 3.00D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00544 0.00544 0.00544 0.07217 0.07217 Eigenvalues --- 0.07284 0.07301 0.12548 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.17185 0.23767 0.25000 Eigenvalues --- 0.30314 0.30677 0.32216 0.32235 0.32235 Eigenvalues --- 0.32235 0.33219 0.34130 0.99968 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.93422025D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.04811 -0.05614 0.00804 Iteration 1 RMS(Cart)= 0.00018325 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 2.10D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87349 0.00002 0.00001 0.00005 0.00006 2.87355 R2 2.07378 -0.00001 0.00002 -0.00004 -0.00003 2.07375 R3 2.07378 -0.00001 0.00002 -0.00004 -0.00003 2.07375 R4 2.06313 -0.00002 -0.00001 -0.00003 -0.00004 2.06309 R5 2.87349 0.00002 0.00001 0.00005 0.00006 2.87355 R6 2.29726 0.00002 0.00002 0.00001 0.00003 2.29729 R7 2.06313 -0.00002 -0.00001 -0.00003 -0.00004 2.06309 R8 2.07378 -0.00001 0.00002 -0.00004 -0.00003 2.07375 R9 2.07378 -0.00001 0.00002 -0.00004 -0.00003 2.07375 A1 1.92864 0.00002 0.00001 0.00008 0.00009 1.92873 A2 1.92864 0.00002 0.00001 0.00008 0.00009 1.92873 A3 1.91717 -0.00001 -0.00008 -0.00002 -0.00010 1.91707 A4 1.86401 -0.00002 0.00002 -0.00009 -0.00008 1.86394 A5 1.91233 -0.00000 0.00002 -0.00003 -0.00000 1.91233 A6 1.91233 -0.00000 0.00002 -0.00003 -0.00000 1.91233 A7 2.03319 0.00003 0.00001 0.00016 0.00018 2.03337 A8 2.12500 -0.00002 -0.00001 -0.00008 -0.00009 2.12491 A9 2.12500 -0.00002 -0.00001 -0.00008 -0.00009 2.12491 A10 1.91717 -0.00001 -0.00008 -0.00002 -0.00010 1.91707 A11 1.92864 0.00002 0.00001 0.00008 0.00009 1.92873 A12 1.92864 0.00002 0.00001 0.00008 0.00009 1.92873 A13 1.91233 -0.00000 0.00002 -0.00003 -0.00000 1.91233 A14 1.91233 -0.00000 0.00002 -0.00003 -0.00000 1.91233 A15 1.86401 -0.00002 0.00002 -0.00009 -0.00008 1.86394 D1 -1.02964 -0.00000 -0.00002 0.00001 -0.00001 -1.02965 D2 2.11196 -0.00000 -0.00002 0.00001 -0.00001 2.11195 D3 1.02964 0.00000 0.00002 -0.00001 0.00001 1.02965 D4 -2.11196 0.00000 0.00002 -0.00001 0.00001 -2.11195 D5 3.14159 -0.00000 -0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D7 3.14159 0.00000 -0.00000 -0.00000 0.00000 3.14159 D8 -1.02964 -0.00000 -0.00002 0.00001 -0.00001 -1.02965 D9 1.02964 0.00000 0.00002 -0.00001 0.00001 1.02965 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11196 -0.00000 -0.00002 0.00001 -0.00001 2.11195 D12 -2.11196 0.00000 0.00002 -0.00001 0.00001 -2.11195 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000420 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-1.188058D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5206 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0974 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5206 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2157 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0974 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.5029 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.5029 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.8459 -DE/DX = 0.0 ! ! A4 A(8,1,9) 106.8001 -DE/DX = 0.0 ! ! A5 A(8,1,10) 109.5686 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.5686 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4932 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.7534 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.7534 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.8459 -DE/DX = 0.0 ! ! A11 A(2,3,5) 110.5029 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.5029 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.5686 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.5686 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.8001 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -58.9939 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 121.0061 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 58.9939 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) -121.0061 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) 0.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -58.9939 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 58.9939 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 121.0061 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -121.0061 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004121 0.000000 -0.005597 2 6 0 0.002930 0.000000 1.514986 3 6 0 1.363301 -0.000000 2.194371 4 1 0 1.236071 -0.000000 3.278694 5 1 0 1.943744 -0.881010 1.892400 6 1 0 1.943744 0.881010 1.892400 7 8 0 -1.031271 0.000000 2.153934 8 1 0 0.533914 0.881010 -0.389550 9 1 0 0.533914 -0.881010 -0.389550 10 1 0 -1.022510 0.000000 -0.377044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520583 0.000000 3 C 2.585968 1.520583 0.000000 4 H 3.507744 2.152047 1.091762 0.000000 5 H 2.853192 2.164573 1.097396 1.788516 0.000000 6 H 2.853192 2.164573 1.097396 1.788516 1.762020 7 O 2.394913 1.215659 2.394913 2.530993 3.113726 8 H 1.097396 2.164573 2.853192 3.837345 3.209303 9 H 1.097396 2.164573 2.853192 3.837345 2.682334 10 H 1.091762 2.152047 3.507744 4.297163 3.837345 6 7 8 9 10 6 H 0.000000 7 O 3.113726 0.000000 8 H 2.682334 3.113726 0.000000 9 H 3.209303 3.113726 1.762020 0.000000 10 H 3.837345 2.530993 1.788516 1.788516 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 1.292984 -0.614835 2 6 0 0.000000 0.000000 0.185394 3 6 0 -0.000000 -1.292984 -0.614835 4 1 0 0.000000 -2.148582 0.063322 5 1 0 -0.881010 -1.341167 -1.267352 6 1 0 0.881010 -1.341167 -1.267352 7 8 0 0.000000 0.000000 1.401053 8 1 0 0.881010 1.341167 -1.267352 9 1 0 -0.881010 1.341167 -1.267352 10 1 0 0.000000 2.148582 0.063322 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0912114 8.4499325 4.8766820 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13581 -10.27765 -10.19078 -10.19077 -1.03561 Alpha occ. eigenvalues -- -0.76694 -0.70970 -0.53078 -0.45787 -0.45754 Alpha occ. eigenvalues -- -0.44772 -0.40400 -0.39298 -0.37850 -0.34699 Alpha occ. eigenvalues -- -0.24418 Alpha virt. eigenvalues -- -0.01115 0.08790 0.13745 0.14817 0.16103 Alpha virt. eigenvalues -- 0.17081 0.18038 0.19817 0.29021 0.32347 Alpha virt. eigenvalues -- 0.49216 0.53669 0.56475 0.57369 0.57611 Alpha virt. eigenvalues -- 0.69206 0.70143 0.70719 0.77092 0.78457 Alpha virt. eigenvalues -- 0.83311 0.87469 0.88537 0.89823 0.92023 Alpha virt. eigenvalues -- 0.93797 0.96027 1.01831 1.10020 1.17885 Alpha virt. eigenvalues -- 1.40540 1.42019 1.42769 1.56252 1.76497 Alpha virt. eigenvalues -- 1.77730 1.79034 1.80496 1.90976 1.93374 Alpha virt. eigenvalues -- 2.02736 2.07312 2.11796 2.19829 2.20713 Alpha virt. eigenvalues -- 2.36087 2.40876 2.48344 2.59699 2.69166 Alpha virt. eigenvalues -- 2.95619 2.97628 3.94554 4.08810 4.27034 Alpha virt. eigenvalues -- 4.44324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.386425 0.311121 -0.147451 0.006252 0.003564 0.003564 2 C 0.311121 4.427459 0.311121 -0.018727 -0.020208 -0.020208 3 C -0.147451 0.311121 5.386425 0.349265 0.349189 0.349189 4 H 0.006252 -0.018727 0.349265 0.520809 -0.021660 -0.021660 5 H 0.003564 -0.020208 0.349189 -0.021660 0.548815 -0.027908 6 H 0.003564 -0.020208 0.349189 -0.021660 -0.027908 0.548815 7 O -0.085041 0.615891 -0.085041 0.005779 0.001477 0.001477 8 H 0.349189 -0.020208 0.003564 -0.000125 -0.000437 0.001051 9 H 0.349189 -0.020208 0.003564 -0.000125 0.001051 -0.000437 10 H 0.349265 -0.018727 0.006252 -0.000185 -0.000125 -0.000125 7 8 9 10 1 C -0.085041 0.349189 0.349189 0.349265 2 C 0.615891 -0.020208 -0.020208 -0.018727 3 C -0.085041 0.003564 0.003564 0.006252 4 H 0.005779 -0.000125 -0.000125 -0.000185 5 H 0.001477 -0.000437 0.001051 -0.000125 6 H 0.001477 0.001051 -0.000437 -0.000125 7 O 7.962980 0.001477 0.001477 0.005779 8 H 0.001477 0.548815 -0.027908 -0.021660 9 H 0.001477 -0.027908 0.548815 -0.021660 10 H 0.005779 -0.021660 -0.021660 0.520809 Mulliken charges: 1 1 C -0.526077 2 C 0.452694 3 C -0.526077 4 H 0.180376 5 H 0.166241 6 H 0.166241 7 O -0.426257 8 H 0.166241 9 H 0.166241 10 H 0.180376 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013218 2 C 0.452694 3 C -0.013218 7 O -0.426257 Electronic spatial extent (au): = 293.5720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.8154 Tot= 2.8154 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.8856 YY= -23.4928 ZZ= -28.2029 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3082 YY= 1.7010 ZZ= -3.0091 XY= 0.0000 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -1.5860 XYY= 0.0000 XXY= 0.0000 XXZ= 0.3936 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.3767 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.2342 YYYY= -195.4258 ZZZZ= -147.9168 XXXY= -0.0000 XXXZ= -0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -39.3997 XXZZ= -26.5199 YYZZ= -57.0551 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.189659881256D+02 E-N=-6.879089009269D+02 KE= 1.913453242303D+02 Symmetry A1 KE= 1.397256709637D+02 Symmetry A2 KE= 2.026289150874D+00 Symmetry B1 KE= 5.571279345350D+00 Symmetry B2 KE= 4.402208477031D+01 B after Tr= -0.003456 -0.000000 0.002135 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=1.52058298 B2=1.52058298 B3=1.09176208 B4=1.09739639 B5=1.09739639 B6=1.215659 B7=1.09739639 B8=1.09739639 B9=1.09176208 A1=116.49321626 A2=109.84585646 A3=110.50286699 A4=110.50286699 A5=121.75339187 A6=110.50286699 A7=110.50286699 A8=109.84585646 D1=180. D2=-58.99388401 D3=58.99388401 D4=180. D5=-58.99388401 D6=58.99388401 D7=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C3H6O1\PLAMPKIN\26-Aug-2020 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H6O Acetone\\0,1\C ,0.004121012,0.,-0.0055967953\C,0.0029299818,0.,1.5149857209\C,1.36330 05379,0.,2.1943711469\H,1.2360707464,0.,3.2786944456\H,1.943743573,-0. 8810098474,1.8924003528\H,1.943743573,0.8810098474,1.8924003528\O,-1.0 312712694,0.,2.1539337434\H,0.5339140399,0.8810098474,-0.3895496897\H, 0.5339140399,-0.8810098474,-0.3895496897\H,-1.0225099884,0.,-0.3770442 679\\Version=ES64L-G16RevC.01\State=1-A1\HF=-193.1556929\RMSD=6.775e-0 9\RMSF=1.007e-05\Dipole=0.9423378,0.,-0.5821932\Quadrupole=-1.269819,0 .9725914,0.2972276,0.,1.565822,0.\PG=C02V [C2(C1O1),SGV(C2H2),X(H4)]\\ @ The archive entry for this job was punched. KNOWING HOW CONTENTED, FREE, AND JOYFUL IS LIFE IN THE REALMS OF SCIENCE, ONE FERVENTLY WISHES THAT MANY WOULD ENTER HER PORTALS. -- DMITRI IVANOVICH MENDELEEV "FIRST PRINCIPLES OF CHEMISTRY", LONGMANS, GREEN, AND CO. LONDON, 1891 Job cpu time: 0 days 0 hours 0 minutes 29.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 29.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 26 19:54:18 2020. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/514130/Gau-23816.chk" ------------- C3H6O Acetone ------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.004121012,0.,-0.0055967953 C,0,0.0029299818,0.,1.5149857209 C,0,1.3633005379,0.,2.1943711469 H,0,1.2360707464,0.,3.2786944456 H,0,1.943743573,-0.8810098474,1.8924003528 H,0,1.943743573,0.8810098474,1.8924003528 O,0,-1.0312712694,0.,2.1539337434 H,0,0.5339140399,0.8810098474,-0.3895496897 H,0,0.5339140399,-0.8810098474,-0.3895496897 H,0,-1.0225099884,0.,-0.3770442679 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5206 calculate D2E/DX2 analytically ! ! R2 R(1,8) 1.0974 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.0974 calculate D2E/DX2 analytically ! ! R4 R(1,10) 1.0918 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5206 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.2157 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0918 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0974 calculate D2E/DX2 analytically ! ! R9 R(3,6) 1.0974 calculate D2E/DX2 analytically ! ! A1 A(2,1,8) 110.5029 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 110.5029 calculate D2E/DX2 analytically ! ! A3 A(2,1,10) 109.8459 calculate D2E/DX2 analytically ! ! A4 A(8,1,9) 106.8001 calculate D2E/DX2 analytically ! ! A5 A(8,1,10) 109.5686 calculate D2E/DX2 analytically ! ! A6 A(9,1,10) 109.5686 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 116.4932 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.7534 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 121.7534 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 109.8459 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 110.5029 calculate D2E/DX2 analytically ! ! A12 A(2,3,6) 110.5029 calculate D2E/DX2 analytically ! ! A13 A(4,3,5) 109.5686 calculate D2E/DX2 analytically ! ! A14 A(4,3,6) 109.5686 calculate D2E/DX2 analytically ! ! A15 A(5,3,6) 106.8001 calculate D2E/DX2 analytically ! ! D1 D(8,1,2,3) -58.9939 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,7) 121.0061 calculate D2E/DX2 analytically ! ! D3 D(9,1,2,3) 58.9939 calculate D2E/DX2 analytically ! ! D4 D(9,1,2,7) -121.0061 calculate D2E/DX2 analytically ! ! D5 D(10,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D6 D(10,1,2,7) 0.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) -58.9939 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,6) 58.9939 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D11 D(7,2,3,5) 121.0061 calculate D2E/DX2 analytically ! ! D12 D(7,2,3,6) -121.0061 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 0.004121 0.000000 -0.005597 2 6 0 0.002930 0.000000 1.514986 3 6 0 1.363301 -0.000000 2.194371 4 1 0 1.236071 -0.000000 3.278694 5 1 0 1.943744 -0.881010 1.892400 6 1 0 1.943744 0.881010 1.892400 7 8 0 -1.031271 0.000000 2.153934 8 1 0 0.533914 0.881010 -0.389550 9 1 0 0.533914 -0.881010 -0.389550 10 1 0 -1.022510 0.000000 -0.377044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520583 0.000000 3 C 2.585968 1.520583 0.000000 4 H 3.507744 2.152047 1.091762 0.000000 5 H 2.853192 2.164573 1.097396 1.788516 0.000000 6 H 2.853192 2.164573 1.097396 1.788516 1.762020 7 O 2.394913 1.215659 2.394913 2.530993 3.113726 8 H 1.097396 2.164573 2.853192 3.837345 3.209303 9 H 1.097396 2.164573 2.853192 3.837345 2.682334 10 H 1.091762 2.152047 3.507744 4.297163 3.837345 6 7 8 9 10 6 H 0.000000 7 O 3.113726 0.000000 8 H 2.682334 3.113726 0.000000 9 H 3.209303 3.113726 1.762020 0.000000 10 H 3.837345 2.530993 1.788516 1.788516 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 1.292984 -0.614835 2 6 0 0.000000 0.000000 0.185394 3 6 0 -0.000000 -1.292984 -0.614835 4 1 0 0.000000 -2.148582 0.063322 5 1 0 -0.881010 -1.341167 -1.267352 6 1 0 0.881010 -1.341167 -1.267352 7 8 0 0.000000 0.000000 1.401053 8 1 0 0.881010 1.341167 -1.267352 9 1 0 -0.881010 1.341167 -1.267352 10 1 0 0.000000 2.148582 0.063322 --------------------------------------------------------------------- Rotational constants (GHZ): 10.0912114 8.4499325 4.8766820 Standard basis: 6-31G(d) (6D, 7F) There are 31 symmetry adapted cartesian basis functions of A1 symmetry. There are 8 symmetry adapted cartesian basis functions of A2 symmetry. There are 12 symmetry adapted cartesian basis functions of B1 symmetry. There are 21 symmetry adapted cartesian basis functions of B2 symmetry. There are 31 symmetry adapted basis functions of A1 symmetry. There are 8 symmetry adapted basis functions of A2 symmetry. There are 12 symmetry adapted basis functions of B1 symmetry. There are 21 symmetry adapted basis functions of B2 symmetry. 72 basis functions, 136 primitive gaussians, 72 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 118.9659881256 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= 72 RedAO= T EigKep= 4.80D-03 NBF= 31 8 12 21 NBsUse= 72 1.00D-06 EigRej= -1.00D+00 NBFU= 31 8 12 21 Initial guess from the checkpoint file: "/scratch/webmo-13362/514130/Gau-23816.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (A1) (B2) (A1) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) Keep R1 ints in memory in symmetry-blocked form, NReq=4367756. 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) = -193.155692879 A.U. after 1 cycles NFock= 1 Conv=0.38D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 72 NBasis= 72 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 72 NOA= 16 NOB= 16 NVA= 56 NVB= 56 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 11 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=4371999. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 4.98D-15 5.56D-09 XBig12= 3.27D+01 4.13D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 4.98D-15 5.56D-09 XBig12= 9.47D+00 9.48D-01. 18 vectors produced by pass 2 Test12= 4.98D-15 5.56D-09 XBig12= 1.07D-01 6.75D-02. 18 vectors produced by pass 3 Test12= 4.98D-15 5.56D-09 XBig12= 6.95D-04 4.88D-03. 18 vectors produced by pass 4 Test12= 4.98D-15 5.56D-09 XBig12= 1.64D-06 3.06D-04. 16 vectors produced by pass 5 Test12= 4.98D-15 5.56D-09 XBig12= 2.43D-09 1.38D-05. 3 vectors produced by pass 6 Test12= 4.98D-15 5.56D-09 XBig12= 1.69D-12 2.27D-07. 1 vectors produced by pass 7 Test12= 4.98D-15 5.56D-09 XBig12= 1.37D-15 6.85D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 110 with 18 vectors. Isotropic polarizability for W= 0.000000 33.90 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) (B1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) Virtual (B1) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B1) (A1) (A1) (B2) (A1) (A1) (B2) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -19.13581 -10.27765 -10.19078 -10.19077 -1.03561 Alpha occ. eigenvalues -- -0.76694 -0.70970 -0.53078 -0.45787 -0.45754 Alpha occ. eigenvalues -- -0.44772 -0.40400 -0.39298 -0.37850 -0.34699 Alpha occ. eigenvalues -- -0.24418 Alpha virt. eigenvalues -- -0.01115 0.08790 0.13745 0.14817 0.16103 Alpha virt. eigenvalues -- 0.17081 0.18038 0.19817 0.29021 0.32347 Alpha virt. eigenvalues -- 0.49216 0.53669 0.56475 0.57369 0.57611 Alpha virt. eigenvalues -- 0.69206 0.70143 0.70719 0.77092 0.78457 Alpha virt. eigenvalues -- 0.83311 0.87469 0.88537 0.89823 0.92023 Alpha virt. eigenvalues -- 0.93797 0.96027 1.01831 1.10020 1.17885 Alpha virt. eigenvalues -- 1.40540 1.42019 1.42769 1.56252 1.76497 Alpha virt. eigenvalues -- 1.77730 1.79034 1.80496 1.90976 1.93374 Alpha virt. eigenvalues -- 2.02736 2.07312 2.11796 2.19829 2.20713 Alpha virt. eigenvalues -- 2.36087 2.40876 2.48344 2.59699 2.69166 Alpha virt. eigenvalues -- 2.95619 2.97628 3.94554 4.08810 4.27034 Alpha virt. eigenvalues -- 4.44324 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.386425 0.311121 -0.147451 0.006252 0.003564 0.003564 2 C 0.311121 4.427460 0.311121 -0.018727 -0.020208 -0.020208 3 C -0.147451 0.311121 5.386425 0.349265 0.349189 0.349189 4 H 0.006252 -0.018727 0.349265 0.520809 -0.021660 -0.021660 5 H 0.003564 -0.020208 0.349189 -0.021660 0.548815 -0.027908 6 H 0.003564 -0.020208 0.349189 -0.021660 -0.027908 0.548815 7 O -0.085041 0.615891 -0.085041 0.005779 0.001477 0.001477 8 H 0.349189 -0.020208 0.003564 -0.000125 -0.000437 0.001051 9 H 0.349189 -0.020208 0.003564 -0.000125 0.001051 -0.000437 10 H 0.349265 -0.018727 0.006252 -0.000185 -0.000125 -0.000125 7 8 9 10 1 C -0.085041 0.349189 0.349189 0.349265 2 C 0.615891 -0.020208 -0.020208 -0.018727 3 C -0.085041 0.003564 0.003564 0.006252 4 H 0.005779 -0.000125 -0.000125 -0.000185 5 H 0.001477 -0.000437 0.001051 -0.000125 6 H 0.001477 0.001051 -0.000437 -0.000125 7 O 7.962980 0.001477 0.001477 0.005779 8 H 0.001477 0.548815 -0.027908 -0.021660 9 H 0.001477 -0.027908 0.548815 -0.021660 10 H 0.005779 -0.021660 -0.021660 0.520809 Mulliken charges: 1 1 C -0.526077 2 C 0.452694 3 C -0.526077 4 H 0.180376 5 H 0.166241 6 H 0.166241 7 O -0.426257 8 H 0.166241 9 H 0.166241 10 H 0.180376 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.013218 2 C 0.452694 3 C -0.013218 7 O -0.426257 APT charges: 1 1 C -0.103800 2 C 0.779092 3 C -0.103800 4 H 0.006821 5 H 0.012136 6 H 0.012136 7 O -0.633680 8 H 0.012136 9 H 0.012136 10 H 0.006821 Sum of APT charges = -0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.072706 2 C 0.779092 3 C -0.072706 7 O -0.633680 Electronic spatial extent (au): = 293.5720 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -2.8154 Tot= 2.8154 Quadrupole moment (field-independent basis, Debye-Ang): XX= -23.8856 YY= -23.4928 ZZ= -28.2029 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.3082 YY= 1.7010 ZZ= -3.0091 XY= 0.0000 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= -1.5860 XYY= 0.0000 XXY= -0.0000 XXZ= 0.3935 XZZ= 0.0000 YZZ= -0.0000 YYZ= 2.3767 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -35.2342 YYYY= -195.4258 ZZZZ= -147.9168 XXXY= -0.0000 XXXZ= -0.0000 YYYX= -0.0000 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -39.3997 XXZZ= -26.5199 YYZZ= -57.0550 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= 0.0000 N-N= 1.189659881256D+02 E-N=-6.879089040018D+02 KE= 1.913453253174D+02 Symmetry A1 KE= 1.397256714443D+02 Symmetry A2 KE= 2.026289182631D+00 Symmetry B1 KE= 5.571279582781D+00 Symmetry B2 KE= 4.402208510766D+01 Exact polarizability: 26.856 -0.000 36.156 -0.000 0.000 38.675 Approx polarizability: 37.340 0.000 42.393 0.000 0.000 61.420 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 --- -3.6146 -2.5636 -1.7235 -0.0018 -0.0010 -0.0007 Low frequencies --- 51.7992 137.9383 376.7728 Diagonal vibrational polarizability: 0.5606690 3.7446819 2.0276843 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 -- 51.7975 137.9381 376.7728 Red. masses -- 1.0175 1.1262 2.1920 Frc consts -- 0.0016 0.0126 0.1833 IR Inten -- 0.0000 0.0985 1.2232 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.00 -0.00 0.04 -0.00 -0.00 0.00 0.16 0.10 2 6 -0.00 -0.00 0.00 0.02 0.00 0.00 -0.00 -0.00 -0.13 3 6 -0.02 0.00 -0.00 0.04 0.00 -0.00 0.00 -0.16 0.10 4 1 0.35 -0.00 -0.00 0.41 0.00 0.00 0.00 0.07 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 0.25 0.15 0.32 -0.19 -0.16 -0.32 0.01 0.37 0.12 9 1 0.25 -0.15 -0.32 -0.19 0.16 0.32 -0.01 0.37 0.12 10 1 -0.35 -0.00 -0.00 0.41 0.00 -0.00 0.00 -0.07 0.38 4 5 6 B1 B2 A1 Frequencies -- 486.9671 531.6416 786.2949 Red. masses -- 2.0217 3.5743 3.6464 Frc consts -- 0.2825 0.5952 1.3282 IR Inten -- 0.3655 14.6796 0.9242 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 -0.00 0.00 -0.12 0.16 0.00 0.27 -0.13 2 6 0.28 0.00 -0.00 0.00 -0.14 0.00 -0.00 0.00 0.14 3 6 -0.02 -0.00 0.00 0.00 -0.12 -0.16 -0.00 -0.27 -0.13 4 1 -0.31 0.00 0.00 0.00 -0.35 -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 -0.16 0.37 -0.15 0.01 0.08 0.19 -0.00 0.18 -0.15 9 1 -0.16 -0.37 0.15 -0.01 0.08 0.19 0.00 0.18 -0.15 10 1 -0.31 0.00 -0.00 0.00 -0.35 0.44 -0.00 0.42 -0.31 7 8 9 B2 A2 A1 Frequencies -- 895.1010 897.2631 1095.7939 Red. masses -- 1.5719 1.2084 1.5560 Frc consts -- 0.7420 0.5732 1.1008 IR Inten -- 6.6755 0.0000 0.0015 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 -0.22 0.00 0.00 -0.00 0.40 0.32 5 1 -0.04 -0.40 -0.05 -0.12 0.39 0.24 -0.06 -0.32 0.00 6 1 0.04 -0.40 -0.05 -0.12 -0.39 -0.24 0.06 -0.32 0.00 7 8 0.00 0.02 0.00 0.00 0.00 0.00 0.00 -0.00 0.10 8 1 -0.04 -0.40 0.05 0.12 -0.39 0.24 0.06 0.32 0.00 9 1 0.04 -0.40 0.05 0.12 0.39 -0.24 -0.06 0.32 0.00 10 1 -0.00 0.28 -0.26 0.22 0.00 -0.00 -0.00 -0.40 0.32 10 11 12 B1 B2 A1 Frequencies -- 1131.0771 1245.4094 1411.2200 Red. masses -- 1.9446 2.7950 1.2284 Frc consts -- 1.4658 2.5542 1.4414 IR Inten -- 4.2356 78.9444 14.9208 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 0.36 -0.00 0.00 0.00 0.00 3 6 -0.13 0.00 -0.00 -0.00 -0.10 0.05 -0.00 -0.08 -0.06 4 1 0.27 0.00 0.00 -0.00 -0.44 -0.38 0.00 0.21 0.30 5 1 0.11 -0.33 -0.27 0.12 -0.02 -0.15 -0.18 0.35 0.17 6 1 0.11 0.33 0.27 -0.12 -0.02 -0.15 0.18 0.35 0.17 7 8 -0.04 -0.00 0.00 -0.00 -0.06 -0.00 -0.00 -0.00 0.00 8 1 0.11 -0.33 0.27 0.12 -0.02 0.15 0.18 -0.35 0.17 9 1 0.11 0.33 -0.27 -0.12 -0.02 0.15 -0.18 -0.35 0.17 10 1 0.27 -0.00 -0.00 0.00 -0.44 0.38 -0.00 -0.21 0.30 13 14 15 B2 B2 A2 Frequencies -- 1413.1244 1490.5148 1495.0919 Red. masses -- 1.4093 1.0424 1.0528 Frc consts -- 1.6581 1.3644 1.3866 IR Inten -- 52.9492 0.2793 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.11 -0.05 -0.00 0.02 0.03 0.05 -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 0.02 -0.03 -0.05 0.00 -0.00 4 1 0.00 -0.17 -0.29 -0.00 -0.16 -0.25 0.52 -0.00 -0.00 5 1 0.15 -0.38 -0.13 -0.27 -0.10 0.35 0.04 0.31 -0.12 6 1 -0.15 -0.38 -0.13 0.27 -0.10 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 0.15 -0.38 0.13 -0.27 -0.10 -0.35 -0.04 -0.31 -0.12 9 1 -0.15 -0.38 0.13 0.27 -0.10 -0.35 -0.04 0.31 0.12 10 1 0.00 -0.17 0.29 0.00 -0.16 0.25 -0.52 0.00 -0.00 16 17 18 A1 B1 A1 Frequencies -- 1499.0470 1516.3849 1823.7827 Red. masses -- 1.0638 1.0446 9.6866 Frc consts -- 1.4085 1.4152 18.9831 IR Inten -- 23.2967 19.2254 151.8413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.03 -0.03 -0.03 -0.00 0.00 -0.00 0.01 -0.04 2 6 0.00 0.00 0.02 -0.03 0.00 0.00 0.00 0.00 0.71 3 6 0.00 0.03 -0.03 -0.03 -0.00 -0.00 0.00 -0.01 -0.04 4 1 -0.00 -0.16 -0.25 0.51 -0.00 -0.00 -0.00 0.16 0.21 5 1 -0.26 -0.12 0.35 0.04 0.33 -0.10 0.09 -0.08 -0.15 6 1 0.26 -0.12 0.35 0.04 -0.33 0.10 -0.09 -0.08 -0.15 7 8 -0.00 -0.00 -0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.46 8 1 0.26 0.12 0.35 0.04 0.33 0.10 -0.09 0.08 -0.15 9 1 -0.26 0.12 0.35 0.04 -0.33 -0.10 0.09 0.08 -0.15 10 1 0.00 0.16 -0.25 0.51 -0.00 0.00 0.00 -0.16 0.21 19 20 21 B2 A1 A2 Frequencies -- 3044.2665 3051.2303 3100.5770 Red. masses -- 1.0382 1.0380 1.0993 Frc consts -- 5.6686 5.6935 6.2268 IR Inten -- 1.5167 7.4666 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 0.20 -0.17 0.00 0.21 -0.17 -0.01 0.00 -0.00 5 1 0.38 0.02 0.27 0.37 0.02 0.27 0.39 0.02 0.30 6 1 -0.38 0.02 0.27 -0.37 0.02 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 0.38 0.02 -0.27 -0.37 -0.02 0.27 -0.39 -0.02 0.30 9 1 -0.38 0.02 -0.27 0.37 -0.02 0.27 -0.39 0.02 -0.30 10 1 0.00 0.20 0.17 -0.00 -0.21 -0.17 0.01 -0.00 -0.00 22 23 24 B1 B2 A1 Frequencies -- 3107.8046 3165.4733 3166.2408 Red. masses -- 1.0996 1.1014 1.1019 Frc consts -- 6.2574 6.5024 6.5082 IR Inten -- 23.5816 11.8068 9.2546 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 -0.41 5 1 0.39 0.02 0.30 -0.15 -0.01 -0.10 -0.15 -0.01 -0.10 6 1 0.39 -0.02 -0.30 0.15 -0.01 -0.10 0.15 -0.01 -0.10 7 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 8 1 0.39 0.02 -0.30 -0.15 -0.01 0.10 0.15 0.01 -0.10 9 1 0.39 -0.02 0.30 0.15 -0.01 0.10 -0.15 0.01 -0.10 10 1 -0.01 0.00 0.00 0.00 0.51 0.41 -0.00 -0.51 -0.41 ------------------- - 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 -- 178.842869 213.580547 370.075636 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) 0.48430 0.40553 0.23404 Rotational constants (GHZ): 10.09121 8.44993 4.87668 Zero-point vibrational energy 220835.5 (Joules/Mol) 52.78095 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 74.53 198.46 542.09 700.64 764.91 (Kelvin) 1131.30 1287.85 1290.96 1576.60 1627.37 1791.87 2030.43 2033.17 2144.52 2151.10 2156.79 2181.74 2624.02 4380.02 4390.04 4461.04 4471.44 4554.41 4555.51 Zero-point correction= 0.084112 (Hartree/Particle) Thermal correction to Energy= 0.089497 Thermal correction to Enthalpy= 0.090441 Thermal correction to Gibbs Free Energy= 0.056456 Sum of electronic and zero-point Energies= -193.071581 Sum of electronic and thermal Energies= -193.066196 Sum of electronic and thermal Enthalpies= -193.065252 Sum of electronic and thermal Free Energies= -193.099237 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 56.160 16.758 71.527 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.096 Rotational 0.889 2.981 22.784 Vibrational 54.383 10.797 10.646 Vibration 1 0.596 1.977 4.748 Vibration 2 0.614 1.915 2.832 Vibration 3 0.747 1.520 1.052 Vibration 4 0.843 1.279 0.692 Vibration 5 0.887 1.180 0.584 Q Log10(Q) Ln(Q) Total Bot 0.107638D-25 -25.968035 -59.793610 Total V=0 0.525624D+13 12.720675 29.290437 Vib (Bot) 0.291019D-37 -37.536078 -86.430014 Vib (Bot) 1 0.399027D+01 0.601002 1.383859 Vib (Bot) 2 0.147492D+01 0.168769 0.388604 Vib (Bot) 3 0.480959D+00 -0.317892 -0.731974 Vib (Bot) 4 0.341386D+00 -0.466754 -1.074740 Vib (Bot) 5 0.300360D+00 -0.522357 -1.202772 Vib (V=0) 0.142112D+02 1.152632 2.654033 Vib (V=0) 1 0.452148D+01 0.655280 1.508839 Vib (V=0) 2 0.205737D+01 0.313312 0.721427 Vib (V=0) 3 0.119377D+01 0.076922 0.177119 Vib (V=0) 4 0.110543D+01 0.043531 0.100234 Vib (V=0) 5 0.108328D+01 0.034741 0.079994 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.173806D+08 7.240066 16.670868 Rotational 0.212803D+05 4.327978 9.965536 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000017215 0.000000000 -0.000007246 2 6 0.000017626 -0.000000000 -0.000010890 3 6 -0.000001224 0.000000000 0.000018637 4 1 -0.000002199 -0.000000000 -0.000015552 5 1 0.000006784 0.000012181 0.000005533 6 1 0.000006784 -0.000012181 0.000005533 7 8 -0.000019656 0.000000000 0.000012144 8 1 -0.000001912 -0.000012181 -0.000008542 9 1 -0.000001912 0.000012181 -0.000008542 10 1 0.000012924 -0.000000000 0.000008926 ------------------------------------------------------------------- Cartesian Forces: Max 0.000019656 RMS 0.000010090 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000034318 RMS 0.000012038 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 --- 0.00018 0.00118 0.02773 0.05550 0.05618 Eigenvalues --- 0.05728 0.05948 0.12320 0.12421 0.12754 Eigenvalues --- 0.12789 0.12870 0.14211 0.21418 0.21642 Eigenvalues --- 0.29472 0.30092 0.33477 0.33663 0.34237 Eigenvalues --- 0.34293 0.35286 0.35414 0.86871 Angle between quadratic step and forces= 25.40 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00021851 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.31D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87349 0.00002 0.00000 0.00002 0.00002 2.87351 R2 2.07378 -0.00001 0.00000 -0.00002 -0.00002 2.07376 R3 2.07378 -0.00001 0.00000 -0.00002 -0.00002 2.07376 R4 2.06313 -0.00002 0.00000 -0.00004 -0.00004 2.06309 R5 2.87349 0.00002 0.00000 0.00002 0.00002 2.87351 R6 2.29726 0.00002 0.00000 0.00004 0.00004 2.29730 R7 2.06313 -0.00002 0.00000 -0.00004 -0.00004 2.06309 R8 2.07378 -0.00001 0.00000 -0.00002 -0.00002 2.07376 R9 2.07378 -0.00001 0.00000 -0.00002 -0.00002 2.07376 A1 1.92864 0.00002 0.00000 0.00012 0.00012 1.92876 A2 1.92864 0.00002 0.00000 0.00012 0.00012 1.92876 A3 1.91717 -0.00001 0.00000 -0.00012 -0.00012 1.91705 A4 1.86401 -0.00002 0.00000 -0.00011 -0.00011 1.86391 A5 1.91233 -0.00000 0.00000 -0.00001 -0.00001 1.91232 A6 1.91233 -0.00000 0.00000 -0.00001 -0.00001 1.91232 A7 2.03319 0.00003 0.00000 0.00022 0.00022 2.03341 A8 2.12500 -0.00002 0.00000 -0.00011 -0.00011 2.12489 A9 2.12500 -0.00002 0.00000 -0.00011 -0.00011 2.12489 A10 1.91717 -0.00001 0.00000 -0.00012 -0.00012 1.91705 A11 1.92864 0.00002 0.00000 0.00012 0.00012 1.92876 A12 1.92864 0.00002 0.00000 0.00012 0.00012 1.92876 A13 1.91233 -0.00000 0.00000 -0.00001 -0.00001 1.91232 A14 1.91233 -0.00000 0.00000 -0.00001 -0.00001 1.91232 A15 1.86401 -0.00002 0.00000 -0.00011 -0.00011 1.86391 D1 -1.02964 -0.00000 0.00000 -0.00001 -0.00001 -1.02965 D2 2.11196 -0.00000 0.00000 -0.00001 -0.00001 2.11195 D3 1.02964 0.00000 0.00000 0.00001 0.00001 1.02965 D4 -2.11196 0.00000 0.00000 0.00001 0.00001 -2.11195 D5 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D6 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 -1.02964 -0.00000 0.00000 -0.00001 -0.00001 -1.02965 D9 1.02964 0.00000 0.00000 0.00001 0.00001 1.02965 D10 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.11196 -0.00000 0.00000 -0.00001 -0.00001 2.11195 D12 -2.11196 0.00000 0.00000 0.00001 0.00001 -2.11195 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000498 0.001800 YES RMS Displacement 0.000219 0.001200 YES Predicted change in Energy=-1.426042D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5206 -DE/DX = 0.0 ! ! R2 R(1,8) 1.0974 -DE/DX = 0.0 ! ! R3 R(1,9) 1.0974 -DE/DX = 0.0 ! ! R4 R(1,10) 1.0918 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5206 -DE/DX = 0.0 ! ! R6 R(2,7) 1.2157 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0918 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0974 -DE/DX = 0.0 ! ! R9 R(3,6) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,8) 110.5029 -DE/DX = 0.0 ! ! A2 A(2,1,9) 110.5029 -DE/DX = 0.0 ! ! A3 A(2,1,10) 109.8459 -DE/DX = 0.0 ! ! A4 A(8,1,9) 106.8001 -DE/DX = 0.0 ! ! A5 A(8,1,10) 109.5686 -DE/DX = 0.0 ! ! A6 A(9,1,10) 109.5686 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4932 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.7534 -DE/DX = 0.0 ! ! A9 A(3,2,7) 121.7534 -DE/DX = 0.0 ! ! A10 A(2,3,4) 109.8459 -DE/DX = 0.0 ! ! A11 A(2,3,5) 110.5029 -DE/DX = 0.0 ! ! A12 A(2,3,6) 110.5029 -DE/DX = 0.0 ! ! A13 A(4,3,5) 109.5686 -DE/DX = 0.0 ! ! A14 A(4,3,6) 109.5686 -DE/DX = 0.0 ! ! A15 A(5,3,6) 106.8001 -DE/DX = 0.0 ! ! D1 D(8,1,2,3) -58.9939 -DE/DX = 0.0 ! ! D2 D(8,1,2,7) 121.0061 -DE/DX = 0.0 ! ! D3 D(9,1,2,3) 58.9939 -DE/DX = 0.0 ! ! D4 D(9,1,2,7) -121.0061 -DE/DX = 0.0 ! ! D5 D(10,1,2,3) 180.0 -DE/DX = 0.0 ! ! D6 D(10,1,2,7) 0.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) -58.9939 -DE/DX = 0.0 ! ! D9 D(1,2,3,6) 58.9939 -DE/DX = 0.0 ! ! D10 D(7,2,3,4) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,3,5) 121.0061 -DE/DX = 0.0 ! ! D12 D(7,2,3,6) -121.0061 -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 0.110768D+01 0.281544D+01 0.939129D+01 x 0.942338D+00 0.239519D+01 0.798948D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.582194D+00 -0.147979D+01 -0.493604D+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 0.338958D+02 0.502284D+01 0.558866D+01 aniso 0.107821D+02 0.159774D+01 0.177773D+01 xx 0.379792D+02 0.562794D+01 0.626192D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.268565D+02 0.397972D+01 0.442803D+01 zx -0.112654D+01 -0.166935D+00 -0.185741D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.368518D+02 0.546087D+01 0.607604D+01 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00490456 -0.00000000 0.01218410 6 2.43848061 -0.00000000 -1.50002857 6 4.88186579 -0.00000000 0.01218410 1 6.49871149 -0.00000000 -1.26934656 1 4.97291886 1.66486732 1.24526313 1 4.97291886 -1.66486732 1.24526313 8 2.43848061 -0.00000000 -3.79729114 1 -0.09595764 -1.66486732 1.24526313 1 -0.09595764 1.66486732 1.24526313 1 -1.62175027 -0.00000000 -1.26934656 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.110768D+01 0.281544D+01 0.939129D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.110768D+01 0.281544D+01 0.939129D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.338958D+02 0.502284D+01 0.558866D+01 aniso 0.107821D+02 0.159774D+01 0.177773D+01 xx 0.361558D+02 0.535773D+01 0.596128D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.268565D+02 0.397972D+01 0.442803D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.386752D+02 0.573107D+01 0.637668D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C3H6O1\PLAMPKIN\26-Aug-2020 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C3H6O Acetone\\0,1\C,0.004121012,0.,-0.0055967953\C,0.0029299818,0 .,1.5149857209\C,1.3633005379,0.,2.1943711469\H,1.2360707464,0.,3.2786 944456\H,1.943743573,-0.8810098474,1.8924003528\H,1.943743573,0.881009 8474,1.8924003528\O,-1.0312712694,0.,2.1539337434\H,0.5339140399,0.881 0098474,-0.3895496897\H,0.5339140399,-0.8810098474,-0.3895496897\H,-1. 0225099884,0.,-0.3770442679\\Version=ES64L-G16RevC.01\State=1-A1\HF=-1 93.1556929\RMSD=3.826e-09\RMSF=1.009e-05\ZeroPoint=0.0841118\Thermal=0 .0894967\ETot=-193.0661961\HTot=-193.0652519\GTot=-193.0992367\Dipole= 0.9423384,0.,-0.5821935\DipoleDeriv=-0.0052141,0.,-0.0354593,0.,0.0761 268,0.,0.0056426,0.,-0.3823122,1.1132829,0.,0.0019097,0.,0.1088,0.,0.0 019097,0.,1.1151941,-0.2948659,0.,-0.1392966,0.,0.0761268,0.,-0.180398 5,0.,-0.0926604,0.0415618,0.,0.0176188,0.,0.0772121,0.,-0.0186134,0.,- 0.0983102,0.0248217,0.0537246,0.0112459,0.0835553,-0.0332908,-0.043097 4,0.010712,-0.0726882,0.0448778,0.0248217,-0.0537246,0.0112459,-0.0835 553,-0.0332908,0.0430974,0.010712,0.0726882,0.0448778,-0.898654,0.,0.1 784427,0.,-0.2823147,0.,0.1784427,0.,-0.7200718,0.0320743,-0.0890456,0 .0143412,-0.0759319,-0.0332908,0.0554366,0.014875,0.0155177,0.0376252, 0.0320743,0.0890456,0.0143412,0.0759319,-0.0332908,-0.0554366,0.014875 ,-0.0155177,0.0376252,-0.0699027,0.,-0.0743893,0.,0.0772121,0.,-0.0381 57,0.,0.0131544\Polar=37.9791957,0.,26.8564617,-1.1265355,0.,36.851779 1\Quadrupole=-1.2698187,0.9725905,0.2972282,0.,1.5658222,0.\PG=C02V [C 2(C1O1),SGV(C2H2),X(H4)]\NImag=0\\0.61100258,0.,0.52769577,0.01224832, 0.,0.46299675,-0.09191392,0.,-0.02518584,0.84139647,0.,-0.09039556,0., 0.,0.24291387,-0.02697468,0.,-0.17814279,-0.21135854,0.,0.62987262,0.0 0423288,0.,-0.00365040,-0.14000144,0.,-0.04924840,0.48283171,0.,0.0173 6960,0.,0.,-0.09039556,0.,0.,0.52769577,-0.03032872,0.,-0.01276996,-0. 05103725,0.,-0.13005527,-0.05188724,0.,0.59116762,-0.00592844,0.,-0.00 116262,0.00494632,0.,-0.03511715,-0.05317578,0.,0.03768542,0.05458011, 0.,0.00116594,0.,0.,-0.00130061,0.,0.,-0.05055161,0.,0.,0.04788425,-0. 00380032,0.,0.00024908,0.00415629,0.,-0.01790306,0.03307732,0.,-0.3220 9331,-0.03609228,0.,0.34692357,0.00084781,-0.00231597,-0.00018986,-0.0 1439695,0.02615772,0.01351014,-0.11706205,0.11736543,0.03666752,-0.002 10721,0.00177145,0.00038886,0.12713179,0.00017263,-0.00053924,-0.00014 135,-0.00150008,0.00211441,-0.00002264,0.11283599,-0.21504818,-0.05903 870,-0.00199417,0.00151486,0.00035845,-0.12344356,0.23412877,0.0008056 4,-0.00175299,-0.00097451,-0.00345413,0.01531853,0.00566090,0.03534502 ,-0.05790513,-0.07050191,0.01650285,-0.02708466,-0.00552306,-0.0410229 0,0.06551395,0.06920545,0.00084781,0.00231597,-0.00018986,-0.01439695, -0.02615772,0.01351014,-0.11706205,-0.11736543,0.03666752,-0.00210721, -0.00177145,0.00038886,0.01087570,0.01497628,-0.00523079,0.12713179,-0 .00017263,-0.00053925,0.00014135,0.00150008,0.00211441,0.00002264,-0.1 1283599,-0.21504818,0.05903870,0.00199417,0.00151486,-0.00035845,-0.01 497628,-0.02194330,0.00766036,0.12344356,0.23412877,0.00080564,0.00175 299,-0.00097451,-0.00345413,-0.01531853,0.00566090,0.03534502,0.057905 13,-0.07050191,0.01650285,0.02708466,-0.00552306,-0.00523079,-0.007660 36,0.00208381,-0.04102290,-0.06551395,0.06920545,-0.00523963,0.,0.0277 2609,-0.57993623,0.,0.28934821,-0.05904938,0.,0.02266093,0.00371880,0. ,0.00154726,-0.00561407,-0.00094123,-0.00220972,-0.00561407,0.00094123 ,-0.00220972,0.64641098,0.,0.02589073,0.,0.,-0.06797916,0.,0.,0.025890 73,0.,0.,-0.00121954,0.,-0.00384519,-0.00096736,-0.00182945,0.00384519 ,-0.00096736,0.00182945,0.,0.02250623,0.04958685,0.,-0.03383617,0.2893 4821,0.,-0.29036172,0.00080017,0.,0.01997358,0.00307494,0.,0.00412667, -0.00343188,0.00071228,0.00053853,-0.00343188,-0.00071228,0.00053853,- 0.33949570,0.,0.30664976,-0.10864411,-0.10430407,0.03955728,-0.0023799 9,0.00199376,0.00255906,-0.00085602,-0.00053130,-0.00004694,0.00003172 ,0.00010530,0.00017663,0.00010631,0.00010669,-0.00021461,0.00010689,0. 00017835,-0.00073806,0.00156417,0.00008464,0.00138221,0.11363893,-0.10 329091,-0.21504818,0.07448836,0.00065102,0.00211441,-0.00135163,-0.000 20366,-0.00053924,0.00009113,0.00017525,0.00021284,0.00004944,-0.00004 331,-0.00006631,0.00009763,0.00016439,0.00059351,-0.00011717,0.0010581 7,-0.00096736,-0.00052299,0.11382846,0.23412877,0.04087978,0.07904625, -0.07891984,0.01952332,0.03024745,-0.00635607,-0.00104244,-0.00285559, 0.00072932,0.00023286,-0.00051301,0.00033672,0.00037169,0.00000496,0.0 0018491,-0.00133571,-0.00009458,-0.00093080,0.00016004,-0.00425737,-0. 00663971,-0.04777461,-0.08107695,0.08269831,-0.10864411,0.10430407,0.0 3955728,-0.00237999,-0.00199376,0.00255906,-0.00085602,0.00053130,-0.0 0004694,0.00003172,-0.00010530,0.00017663,0.00010689,-0.00017835,-0.00 073806,0.00010631,-0.00010669,-0.00021461,0.00156417,-0.00008464,0.001 38221,0.00803098,-0.01355235,-0.00665426,0.11363893,0.10329091,-0.2150 4818,-0.07448836,-0.00065102,0.00211441,0.00135163,0.00020366,-0.00053 925,-0.00009113,-0.00017525,0.00021284,-0.00004944,-0.00016439,0.00059 351,0.00011717,0.00004331,-0.00006631,-0.00009763,-0.00105817,-0.00096 736,0.00052299,0.01355235,-0.02194330,-0.00996514,-0.11382846,0.234128 77,0.04087978,-0.07904625,-0.07891984,0.01952332,-0.03024745,-0.006356 07,-0.00104244,0.00285559,0.00072932,0.00023286,0.00051301,0.00033672, -0.00133571,0.00009458,-0.00093080,0.00037169,-0.00000496,0.00018491,0 .00016004,0.00425737,-0.00663971,-0.00665426,0.00996514,0.00492853,-0. 04777461,0.08107695,0.08269831,-0.29656087,0.,-0.08871040,-0.00093731, 0.,0.00121217,0.00099813,0.,-0.00033432,0.00000997,0.,-0.00001926,0.00 011177,-0.00003421,0.00021669,0.00011177,0.00003421,0.00021669,0.00219 525,0.,0.00078489,-0.01159889,0.00121293,-0.00436069,-0.01159889,-0.00 121293,-0.00436069,0.31726907,0.,-0.05055161,0.,0.,-0.00130061,0.,0.,0 .00116594,0.,0.,0.00056616,0.,-0.00050590,0.00021284,-0.00013540,0.000 50590,0.00021284,0.00013540,0.,-0.00121954,0.,-0.02501418,0.00151486,- 0.01053602,0.02501418,0.00151486,0.01053602,0.,0.04788425,-0.08410230, 0.,-0.07870822,-0.03806127,0.,-0.01201943,0.00230338,0.,-0.00667750,-0 .00185973,0.,-0.00093027,0.00027292,0.00017885,0.00025667,0.00027292,- 0.00017885,0.00025667,0.00231257,0.,0.00565022,0.01175330,-0.00162296, 0.00396862,0.01175330,0.00162296,0.00396862,0.09535493,0.,0.08423461\\ 0.00001721,0.,0.00000725,-0.00001763,0.,0.00001089,0.00000122,0.,-0.00 001864,0.00000220,0.,0.00001555,-0.00000678,-0.00001218,-0.00000553,-0 .00000678,0.00001218,-0.00000553,0.00001966,0.,-0.00001214,0.00000191, 0.00001218,0.00000854,0.00000191,-0.00001218,0.00000854,-0.00001292,0. ,-0.00000893\\\@ The archive entry for this job was punched. HOW IS IT THAT THE SKY FEEDS THE STARS? -- LUCRETIUS Job cpu time: 0 days 0 hours 0 minutes 49.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 49.7 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Wed Aug 26 19:55:07 2020.