Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/509696/Gau-10185.inp" -scrdir="/scratch/webmo-13362/509696/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10186. 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 25-Jul-2020 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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; --------------- C3H6 propene Cs --------------- 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 2 B5 1 A4 3 D3 0 H 1 B6 2 A5 3 D4 0 H 1 B7 2 A6 3 D5 0 H 1 B8 2 A7 3 D6 0 Variables: B1 1.50204 B2 1.33331 B3 1.08675 B4 1.08848 B5 1.09117 B6 1.09843 B7 1.09843 B8 1.09521 A1 125.22917 A2 121.83746 A3 121.64906 A4 115.89944 A5 111.18994 A6 111.18994 A7 111.51928 D1 180. D2 0. D3 -180. D4 120.72449 D5 -120.72449 D6 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.502 estimate D2E/DX2 ! ! R2 R(1,7) 1.0984 estimate D2E/DX2 ! ! R3 R(1,8) 1.0984 estimate D2E/DX2 ! ! R4 R(1,9) 1.0952 estimate D2E/DX2 ! ! R5 R(2,3) 1.3333 estimate D2E/DX2 ! ! R6 R(2,6) 1.0912 estimate D2E/DX2 ! ! R7 R(3,4) 1.0868 estimate D2E/DX2 ! ! R8 R(3,5) 1.0885 estimate D2E/DX2 ! ! A1 A(2,1,7) 111.1899 estimate D2E/DX2 ! ! A2 A(2,1,8) 111.1899 estimate D2E/DX2 ! ! A3 A(2,1,9) 111.5193 estimate D2E/DX2 ! ! A4 A(7,1,8) 106.5494 estimate D2E/DX2 ! ! A5 A(7,1,9) 108.0937 estimate D2E/DX2 ! ! A6 A(8,1,9) 108.0937 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.2292 estimate D2E/DX2 ! ! A8 A(1,2,6) 115.8994 estimate D2E/DX2 ! ! A9 A(3,2,6) 118.8714 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.8375 estimate D2E/DX2 ! ! A11 A(2,3,5) 121.6491 estimate D2E/DX2 ! ! A12 A(4,3,5) 116.5135 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 120.7245 estimate D2E/DX2 ! ! D2 D(7,1,2,6) -59.2755 estimate D2E/DX2 ! ! D3 D(8,1,2,3) -120.7245 estimate D2E/DX2 ! ! D4 D(8,1,2,6) 59.2755 estimate D2E/DX2 ! ! D5 D(9,1,2,3) 0.0 estimate D2E/DX2 ! ! D6 D(9,1,2,6) 180.0 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,5) 0.0 estimate D2E/DX2 ! ! D9 D(6,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(6,2,3,5) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 40 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 1.502037 3 6 0 1.089117 0.000000 2.271155 4 1 0 1.024822 0.000000 3.356004 5 1 0 2.090158 0.000000 1.843725 6 1 0 -0.981578 0.000000 1.978654 7 1 0 -0.523255 -0.880404 -0.397039 8 1 0 -0.523255 0.880404 -0.397039 9 1 0 1.018869 0.000000 -0.401739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502037 0.000000 3 C 2.518794 1.333311 0.000000 4 H 3.508992 2.118361 1.086752 0.000000 5 H 2.787128 2.117903 1.088477 1.849845 0.000000 6 H 2.208748 1.091173 2.091251 2.433667 3.074698 7 H 1.098429 2.157637 3.239462 4.154153 3.553317 8 H 1.098429 2.157637 3.239462 4.154153 3.553317 9 H 1.095211 2.159273 2.673817 3.757748 2.487925 6 7 8 9 6 H 0.000000 7 H 2.574702 0.000000 8 H 2.574702 1.760808 0.000000 9 H 3.109350 1.775747 1.775747 0.000000 Stoichiometry C3H6 Framework group CS[SG(C3H4),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139058 -0.504368 0.000000 2 6 0 0.000000 0.474745 0.000000 3 6 0 1.293202 0.150177 0.000000 4 1 0 2.073978 0.906099 0.000000 5 1 0 1.621600 -0.887579 0.000000 6 1 0 -0.278409 1.529803 0.000000 7 1 0 -1.781237 -0.366374 0.880404 8 1 0 -1.781237 -0.366374 -0.880404 9 1 0 -0.779558 -1.538895 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 46.7796214 9.2453268 8.1065732 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5813763057 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 5.01D-03 NBF= 43 14 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 43 14 ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=11943955. 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) = -117.907559268 A.U. after 13 cycles NFock= 13 Conv=0.12D-08 -V/T= 2.0105 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18720 -10.18052 -10.17307 -0.77957 -0.68040 Alpha occ. eigenvalues -- -0.55023 -0.46153 -0.41595 -0.40852 -0.36819 Alpha occ. eigenvalues -- -0.34221 -0.24980 Alpha virt. eigenvalues -- 0.02830 0.11376 0.13537 0.15052 0.17565 Alpha virt. eigenvalues -- 0.18030 0.19320 0.28667 0.37765 0.49917 Alpha virt. eigenvalues -- 0.52897 0.53534 0.60962 0.63544 0.65820 Alpha virt. eigenvalues -- 0.67898 0.73393 0.77887 0.85932 0.87532 Alpha virt. eigenvalues -- 0.89414 0.91115 0.94559 0.96471 1.12251 Alpha virt. eigenvalues -- 1.22519 1.33555 1.40117 1.52796 1.72310 Alpha virt. eigenvalues -- 1.77483 1.88322 1.96960 2.03241 2.08029 Alpha virt. eigenvalues -- 2.21388 2.31043 2.32220 2.44277 2.48942 Alpha virt. eigenvalues -- 2.76480 2.85704 4.10557 4.20470 4.39326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088149 0.391704 -0.040324 0.005567 -0.012485 -0.058237 2 C 0.391704 4.734632 0.701652 -0.026808 -0.034754 0.371045 3 C -0.040324 0.701652 4.986450 0.367631 0.368744 -0.045577 4 H 0.005567 -0.026808 0.367631 0.570521 -0.044224 -0.008827 5 H -0.012485 -0.034754 0.368744 -0.044224 0.576981 0.006186 6 H -0.058237 0.371045 -0.045577 -0.008827 0.006186 0.607066 7 H 0.368119 -0.031103 0.000026 -0.000179 0.000167 -0.000848 8 H 0.368119 -0.031103 0.000026 -0.000179 0.000167 -0.000848 9 H 0.373637 -0.034228 -0.006005 0.000010 0.006874 0.004780 7 8 9 1 C 0.368119 0.368119 0.373637 2 C -0.031103 -0.031103 -0.034228 3 C 0.000026 0.000026 -0.006005 4 H -0.000179 -0.000179 0.000010 5 H 0.000167 0.000167 0.006874 6 H -0.000848 -0.000848 0.004780 7 H 0.572722 -0.035940 -0.028616 8 H -0.035940 0.572722 -0.028616 9 H -0.028616 -0.028616 0.559651 Mulliken charges: 1 1 C -0.484249 2 C -0.041037 3 C -0.332622 4 H 0.136487 5 H 0.132344 6 H 0.125261 7 H 0.155652 8 H 0.155652 9 H 0.152514 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020432 2 C 0.084224 3 C -0.063791 Electronic spatial extent (au): = 197.1124 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3548 Y= -0.0146 Z= -0.0000 Tot= 0.3551 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.8261 YY= -18.7962 ZZ= -21.2957 XY= -0.1590 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8133 YY= 0.8431 ZZ= -1.6564 XY= -0.1590 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1680 YYY= 0.3968 ZZZ= 0.0000 XYY= 0.9527 XXY= 0.7161 XXZ= -0.0000 XZZ= -2.1899 YZZ= -0.3922 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.5564 YYYY= -61.2510 ZZZZ= -28.6746 XXXY= -16.2916 XXXZ= -0.0000 YYYX= -18.3499 YYYZ= -0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -38.7645 XXZZ= -34.0150 YYZZ= -16.5348 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -6.2324 N-N= 7.058137630570D+01 E-N=-4.133130805096D+02 KE= 1.166849867406D+02 Symmetry A' KE= 1.126249264189D+02 Symmetry A" KE= 4.060060321641D+00 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 0.000013912 0.000000000 -0.000002811 2 6 -0.000001964 -0.000000000 -0.000000569 3 6 -0.000002422 -0.000000000 -0.000001408 4 1 0.000000940 0.000000000 0.000001514 5 1 -0.000000480 0.000000000 0.000001462 6 1 0.000000359 0.000000000 0.000000091 7 1 -0.000004560 -0.000018069 0.000000444 8 1 -0.000004560 0.000018069 0.000000444 9 1 -0.000001224 0.000000000 0.000000831 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018069 RMS 0.000005826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016571 RMS 0.000005251 Search for a local minimum. Step number 1 out of a maximum of 40 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00739 0.01661 0.02971 0.02971 0.07098 Eigenvalues --- 0.07224 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.32164 0.33856 Eigenvalues --- 0.33856 0.34217 0.34677 0.34989 0.35191 Eigenvalues --- 0.58731 RFO step: Lambda= 0.00000000D+00 EMin= 7.38995929D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002779 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.38D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83844 0.00000 0.00000 0.00000 0.00000 2.83844 R2 2.07573 0.00002 0.00000 0.00005 0.00005 2.07578 R3 2.07573 0.00002 0.00000 0.00005 0.00005 2.07578 R4 2.06965 -0.00000 0.00000 -0.00000 -0.00000 2.06964 R5 2.51959 -0.00000 0.00000 -0.00000 -0.00000 2.51959 R6 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R7 2.05366 0.00000 0.00000 0.00000 0.00000 2.05367 R8 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 A1 1.94063 -0.00001 0.00000 -0.00005 -0.00005 1.94058 A2 1.94063 -0.00001 0.00000 -0.00005 -0.00005 1.94058 A3 1.94638 0.00000 0.00000 0.00001 0.00001 1.94638 A4 1.85964 0.00001 0.00000 0.00008 0.00008 1.85972 A5 1.88659 0.00000 0.00000 0.00001 0.00001 1.88660 A6 1.88659 0.00000 0.00000 0.00001 0.00001 1.88660 A7 2.18566 0.00000 0.00000 0.00001 0.00001 2.18567 A8 2.02283 -0.00000 0.00000 0.00000 0.00000 2.02283 A9 2.07470 -0.00000 0.00000 -0.00001 -0.00001 2.07469 A10 2.12646 0.00000 0.00000 0.00001 0.00001 2.12647 A11 2.12318 0.00000 0.00000 0.00000 0.00000 2.12318 A12 2.03354 -0.00000 0.00000 -0.00001 -0.00001 2.03353 D1 2.10704 -0.00000 0.00000 -0.00002 -0.00002 2.10702 D2 -1.03455 -0.00000 0.00000 -0.00002 -0.00002 -1.03457 D3 -2.10704 0.00000 0.00000 0.00002 0.00002 -2.10702 D4 1.03455 0.00000 0.00000 0.00002 0.00002 1.03457 D5 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000089 0.001800 YES RMS Displacement 0.000028 0.001200 YES Predicted change in Energy=-1.724556D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.502 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0984 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3333 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0868 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.1899 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.1899 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.5193 -DE/DX = 0.0 ! ! A4 A(7,1,8) 106.5494 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.0937 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.0937 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.2292 -DE/DX = 0.0 ! ! A8 A(1,2,6) 115.8994 -DE/DX = 0.0 ! ! A9 A(3,2,6) 118.8714 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.8375 -DE/DX = 0.0 ! ! A11 A(2,3,5) 121.6491 -DE/DX = 0.0 ! ! A12 A(4,3,5) 116.5135 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 120.7245 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -59.2755 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -120.7245 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 59.2755 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- 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 1.502037 3 6 0 1.089117 0.000000 2.271155 4 1 0 1.024822 0.000000 3.356004 5 1 0 2.090158 0.000000 1.843725 6 1 0 -0.981578 0.000000 1.978654 7 1 0 -0.523255 -0.880404 -0.397039 8 1 0 -0.523255 0.880404 -0.397039 9 1 0 1.018869 0.000000 -0.401739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502037 0.000000 3 C 2.518794 1.333311 0.000000 4 H 3.508992 2.118361 1.086752 0.000000 5 H 2.787128 2.117903 1.088477 1.849845 0.000000 6 H 2.208748 1.091173 2.091251 2.433667 3.074698 7 H 1.098429 2.157637 3.239462 4.154153 3.553317 8 H 1.098429 2.157637 3.239462 4.154153 3.553317 9 H 1.095211 2.159273 2.673817 3.757748 2.487925 6 7 8 9 6 H 0.000000 7 H 2.574702 0.000000 8 H 2.574702 1.760808 0.000000 9 H 3.109350 1.775747 1.775747 0.000000 Stoichiometry C3H6 Framework group CS[SG(C3H4),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139058 -0.504368 0.000000 2 6 0 0.000000 0.474745 -0.000000 3 6 0 1.293202 0.150177 -0.000000 4 1 0 2.073978 0.906099 -0.000000 5 1 0 1.621600 -0.887579 -0.000000 6 1 0 -0.278409 1.529803 -0.000000 7 1 0 -1.781237 -0.366374 0.880404 8 1 0 -1.781237 -0.366374 -0.880404 9 1 0 -0.779558 -1.538895 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 46.7796214 9.2453268 8.1065732 B after Tr= -0.000000 0.000000 0.000000 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,2,B5,1,A4,3,D3,0 H,1,B6,2,A5,3,D4,0 H,1,B7,2,A6,3,D5,0 H,1,B8,2,A7,3,D6,0 Variables: B1=1.50203745 B2=1.33331063 B3=1.08675199 B4=1.08847661 B5=1.0911731 B6=1.09842938 B7=1.09842938 B8=1.09521117 A1=125.2291678 A2=121.8374586 A3=121.6490569 A4=115.8994436 A5=111.1899416 A6=111.1899416 A7=111.5192848 D1=180. D2=0. D3=180. D4=120.724487 D5=-120.724487 D6=0. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\FOpt\RB3LYP\6-31G(d)\C3H6\BESSELMAN\25-Jul-2020\ 0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C3H6 propene Cs\\0,1\ C,0.,0.,0.\C,0.,0.,1.502037453\C,1.089116584,0.,2.2711553295\H,1.02482 22432,0.,3.3560037639\H,2.0901583935,0.,1.8437250785\H,-0.981577877,0. ,1.9786542815\H,-0.5232547525,-0.8804041089,-0.3970392657\H,-0.5232547 525,0.8804041089,-0.3970392657\H,1.0188685504,0.,-0.4017391934\\Versio n=ES64L-G16RevC.01\State=1-A'\HF=-117.9075593\RMSD=1.242e-09\RMSF=5.82 6e-06\Dipole=-0.0866382,0.,-0.109585\Quadrupole=0.7342761,-1.2314584,0 .4971823,0.,0.0067855,0.\PG=CS [SG(C3H4),X(H2)]\\@ The archive entry for this job was punched. IF IT HAPPENS, IT MUST BE POSSIBLE. -- THE UNNAMED LAW FROM PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 0 minutes 28.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.6 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 10:20:32 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-13362/509696/Gau-10186.chk" --------------- C3H6 propene Cs --------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.502037453 C,0,1.089116584,0.,2.2711553295 H,0,1.0248222432,0.,3.3560037639 H,0,2.0901583935,0.,1.8437250785 H,0,-0.981577877,0.,1.9786542815 H,0,-0.5232547525,-0.8804041089,-0.3970392657 H,0,-0.5232547525,0.8804041089,-0.3970392657 H,0,1.0188685504,0.,-0.4017391934 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.502 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.0984 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.0984 calculate D2E/DX2 analytically ! ! R4 R(1,9) 1.0952 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3333 calculate D2E/DX2 analytically ! ! R6 R(2,6) 1.0912 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.0868 calculate D2E/DX2 analytically ! ! R8 R(3,5) 1.0885 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 111.1899 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 111.1899 calculate D2E/DX2 analytically ! ! A3 A(2,1,9) 111.5193 calculate D2E/DX2 analytically ! ! A4 A(7,1,8) 106.5494 calculate D2E/DX2 analytically ! ! A5 A(7,1,9) 108.0937 calculate D2E/DX2 analytically ! ! A6 A(8,1,9) 108.0937 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.2292 calculate D2E/DX2 analytically ! ! A8 A(1,2,6) 115.8994 calculate D2E/DX2 analytically ! ! A9 A(3,2,6) 118.8714 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 121.8375 calculate D2E/DX2 analytically ! ! A11 A(2,3,5) 121.6491 calculate D2E/DX2 analytically ! ! A12 A(4,3,5) 116.5135 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 120.7245 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,6) -59.2755 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,3) -120.7245 calculate D2E/DX2 analytically ! ! D4 D(8,1,2,6) 59.2755 calculate D2E/DX2 analytically ! ! D5 D(9,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D6 D(9,1,2,6) 180.0 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(6,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(6,2,3,5) 180.0 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 -0.000000 -0.000000 -0.000000 2 6 0 -0.000000 0.000000 1.502037 3 6 0 1.089117 -0.000000 2.271155 4 1 0 1.024822 0.000000 3.356004 5 1 0 2.090158 -0.000000 1.843725 6 1 0 -0.981578 0.000000 1.978654 7 1 0 -0.523255 -0.880404 -0.397039 8 1 0 -0.523255 0.880404 -0.397039 9 1 0 1.018869 -0.000000 -0.401739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.502037 0.000000 3 C 2.518794 1.333311 0.000000 4 H 3.508992 2.118361 1.086752 0.000000 5 H 2.787128 2.117903 1.088477 1.849845 0.000000 6 H 2.208748 1.091173 2.091251 2.433667 3.074698 7 H 1.098429 2.157637 3.239462 4.154153 3.553317 8 H 1.098429 2.157637 3.239462 4.154153 3.553317 9 H 1.095211 2.159273 2.673817 3.757748 2.487925 6 7 8 9 6 H 0.000000 7 H 2.574702 0.000000 8 H 2.574702 1.760808 0.000000 9 H 3.109350 1.775747 1.775747 0.000000 Stoichiometry C3H6 Framework group CS[SG(C3H4),X(H2)] Deg. of freedom 14 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.139058 -0.504368 0.000000 2 6 0 0.000000 0.474745 -0.000000 3 6 0 1.293202 0.150177 -0.000000 4 1 0 2.073978 0.906099 -0.000000 5 1 0 1.621600 -0.887579 -0.000000 6 1 0 -0.278409 1.529803 -0.000000 7 1 0 -1.781237 -0.366374 0.880404 8 1 0 -1.781237 -0.366374 -0.880404 9 1 0 -0.779558 -1.538895 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 46.7796214 9.2453268 8.1065732 Standard basis: 6-31G(d) (6D, 7F) There are 43 symmetry adapted cartesian basis functions of A' symmetry. There are 14 symmetry adapted cartesian basis functions of A" symmetry. There are 43 symmetry adapted basis functions of A' symmetry. There are 14 symmetry adapted basis functions of A" symmetry. 57 basis functions, 108 primitive gaussians, 57 cartesian basis functions 12 alpha electrons 12 beta electrons nuclear repulsion energy 70.5813763057 Hartrees. NAtoms= 9 NActive= 9 NUniq= 8 SFac= 1.27D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 57 RedAO= T EigKep= 5.01D-03 NBF= 43 14 NBsUse= 57 1.00D-06 EigRej= -1.00D+00 NBFU= 43 14 Initial guess from the checkpoint file: "/scratch/webmo-13362/509696/Gau-10186.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') Keep R1 ints in memory in symmetry-blocked form, NReq=11943955. 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) = -117.907559268 A.U. after 1 cycles NFock= 1 Conv=0.62D-09 -V/T= 2.0105 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 57 NBasis= 57 NAE= 12 NBE= 12 NFC= 0 NFV= 0 NROrb= 57 NOA= 12 NOB= 12 NVA= 45 NVB= 45 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 10 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=11910399. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 2.00D-15 3.70D-09 XBig12= 4.18D+01 5.34D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 2.00D-15 3.70D-09 XBig12= 4.06D+00 5.40D-01. 27 vectors produced by pass 2 Test12= 2.00D-15 3.70D-09 XBig12= 2.53D-02 5.16D-02. 27 vectors produced by pass 3 Test12= 2.00D-15 3.70D-09 XBig12= 2.12D-05 8.80D-04. 26 vectors produced by pass 4 Test12= 2.00D-15 3.70D-09 XBig12= 1.03D-08 2.03D-05. 6 vectors produced by pass 5 Test12= 2.00D-15 3.70D-09 XBig12= 3.75D-12 4.00D-07. 1 vectors produced by pass 6 Test12= 2.00D-15 3.70D-09 XBig12= 1.89D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 141 with 27 vectors. Isotropic polarizability for W= 0.000000 31.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.18720 -10.18052 -10.17307 -0.77957 -0.68040 Alpha occ. eigenvalues -- -0.55023 -0.46153 -0.41595 -0.40852 -0.36819 Alpha occ. eigenvalues -- -0.34221 -0.24980 Alpha virt. eigenvalues -- 0.02830 0.11376 0.13537 0.15052 0.17565 Alpha virt. eigenvalues -- 0.18030 0.19320 0.28667 0.37765 0.49917 Alpha virt. eigenvalues -- 0.52897 0.53534 0.60962 0.63544 0.65820 Alpha virt. eigenvalues -- 0.67898 0.73393 0.77887 0.85932 0.87532 Alpha virt. eigenvalues -- 0.89414 0.91115 0.94559 0.96471 1.12251 Alpha virt. eigenvalues -- 1.22519 1.33555 1.40117 1.52796 1.72310 Alpha virt. eigenvalues -- 1.77483 1.88322 1.96960 2.03241 2.08029 Alpha virt. eigenvalues -- 2.21388 2.31043 2.32220 2.44277 2.48942 Alpha virt. eigenvalues -- 2.76480 2.85704 4.10557 4.20470 4.39326 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.088149 0.391704 -0.040324 0.005567 -0.012485 -0.058237 2 C 0.391704 4.734632 0.701652 -0.026808 -0.034754 0.371045 3 C -0.040324 0.701652 4.986450 0.367631 0.368744 -0.045577 4 H 0.005567 -0.026808 0.367631 0.570521 -0.044224 -0.008827 5 H -0.012485 -0.034754 0.368744 -0.044224 0.576981 0.006186 6 H -0.058237 0.371045 -0.045577 -0.008827 0.006186 0.607066 7 H 0.368119 -0.031103 0.000026 -0.000179 0.000167 -0.000848 8 H 0.368119 -0.031103 0.000026 -0.000179 0.000167 -0.000848 9 H 0.373637 -0.034228 -0.006005 0.000010 0.006874 0.004780 7 8 9 1 C 0.368119 0.368119 0.373637 2 C -0.031103 -0.031103 -0.034228 3 C 0.000026 0.000026 -0.006005 4 H -0.000179 -0.000179 0.000010 5 H 0.000167 0.000167 0.006874 6 H -0.000848 -0.000848 0.004780 7 H 0.572722 -0.035940 -0.028616 8 H -0.035940 0.572722 -0.028616 9 H -0.028616 -0.028616 0.559651 Mulliken charges: 1 1 C -0.484249 2 C -0.041037 3 C -0.332623 4 H 0.136487 5 H 0.132344 6 H 0.125261 7 H 0.155652 8 H 0.155652 9 H 0.152514 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020432 2 C 0.084224 3 C -0.063792 APT charges: 1 1 C 0.066884 2 C 0.087505 3 C -0.105650 4 H 0.018587 5 H 0.015607 6 H -0.015461 7 H -0.025063 8 H -0.025063 9 H -0.017346 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.000587 2 C 0.072044 3 C -0.071457 Electronic spatial extent (au): = 197.1124 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3548 Y= -0.0146 Z= -0.0000 Tot= 0.3551 Quadrupole moment (field-independent basis, Debye-Ang): XX= -18.8261 YY= -18.7962 ZZ= -21.2957 XY= -0.1590 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8133 YY= 0.8431 ZZ= -1.6564 XY= -0.1590 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 1.1680 YYY= 0.3968 ZZZ= -0.0000 XYY= 0.9527 XXY= 0.7161 XXZ= 0.0000 XZZ= -2.1899 YZZ= -0.3922 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -171.5564 YYYY= -61.2510 ZZZZ= -28.6746 XXXY= -16.2916 XXXZ= -0.0000 YYYX= -18.3499 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -38.7645 XXZZ= -34.0150 YYZZ= -16.5348 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -6.2324 N-N= 7.058137630570D+01 E-N=-4.133130810320D+02 KE= 1.166849869309D+02 Symmetry A' KE= 1.126249265622D+02 Symmetry A" KE= 4.060060368703D+00 Exact polarizability: 44.687 -0.353 30.614 -0.000 -0.000 18.946 Approx polarizability: 63.720 -4.548 39.959 -0.000 -0.000 25.181 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 --- -0.0008 -0.0007 -0.0006 4.2880 5.2721 11.5432 Low frequencies --- 209.7657 424.6352 588.6343 Diagonal vibrational polarizability: 0.5618977 0.2773364 2.6433181 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A" Frequencies -- 209.7649 424.6352 588.6343 Red. masses -- 1.1619 1.9639 1.2007 Frc consts -- 0.0301 0.2086 0.2451 IR Inten -- 0.4553 0.9561 9.8045 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 0.15 -0.02 0.00 -0.00 0.00 0.01 2 6 -0.00 0.00 0.10 -0.05 0.19 -0.00 0.00 -0.00 -0.13 3 6 -0.00 -0.00 -0.07 -0.13 -0.10 0.00 0.00 0.00 0.03 4 1 0.00 -0.00 -0.05 0.14 -0.38 0.00 -0.00 0.00 0.64 5 1 -0.00 -0.00 -0.23 -0.51 -0.22 0.00 0.00 0.00 -0.43 6 1 0.00 0.00 0.24 -0.01 0.19 0.00 0.00 -0.00 0.37 7 1 -0.36 0.30 -0.33 0.11 -0.25 0.01 0.19 0.22 0.12 8 1 0.36 -0.30 -0.33 0.11 -0.25 -0.01 -0.19 -0.22 0.12 9 1 0.00 0.00 0.47 0.50 0.10 -0.00 -0.00 -0.00 0.23 4 5 6 A' A" A' Frequencies -- 932.9420 936.0284 956.1051 Red. masses -- 2.4283 1.3394 1.1538 Frc consts -- 1.2453 0.6914 0.6214 IR Inten -- 1.7878 38.5481 4.1706 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.13 0.00 -0.00 -0.00 0.01 -0.08 0.05 0.00 2 6 -0.09 -0.14 0.00 0.00 0.00 0.05 0.00 0.02 -0.00 3 6 -0.16 -0.07 -0.00 0.00 0.00 -0.17 0.01 -0.07 0.00 4 1 -0.56 0.33 0.00 0.00 -0.00 0.72 -0.28 0.24 0.00 5 1 0.28 0.07 0.00 -0.00 -0.00 0.67 0.43 0.07 -0.00 6 1 -0.07 -0.14 -0.00 0.00 0.00 -0.02 0.40 0.12 -0.00 7 1 0.25 0.31 -0.01 -0.03 -0.02 -0.01 -0.10 -0.33 0.04 8 1 0.25 0.31 0.01 0.03 0.02 -0.01 -0.10 -0.33 -0.04 9 1 0.08 0.09 -0.00 -0.00 -0.00 -0.01 0.44 0.23 -0.00 7 8 9 A" A" A' Frequencies -- 1034.9210 1081.6461 1203.3416 Red. masses -- 1.0484 1.5237 1.8062 Frc consts -- 0.6616 1.0503 1.5410 IR Inten -- 10.3346 0.4702 0.3392 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.04 0.00 0.00 -0.15 0.03 -0.15 0.00 2 6 0.00 0.00 -0.04 -0.00 -0.00 0.15 0.04 0.19 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.00 -0.02 -0.05 -0.09 0.00 4 1 0.00 -0.00 -0.38 -0.00 0.00 -0.08 -0.34 0.22 0.00 5 1 0.00 -0.00 0.50 0.00 0.00 -0.01 0.35 0.05 0.00 6 1 0.00 0.00 0.73 0.00 0.00 -0.35 0.30 0.26 -0.00 7 1 0.14 0.12 0.04 0.49 0.31 0.17 -0.02 0.20 -0.08 8 1 -0.14 -0.12 0.04 -0.49 -0.31 0.17 -0.02 0.20 0.08 9 1 -0.00 -0.00 0.05 -0.00 0.00 0.31 -0.52 -0.34 0.00 10 11 12 A' A' A' Frequencies -- 1338.7518 1435.7223 1473.5578 Red. masses -- 1.2465 1.2041 1.2233 Frc consts -- 1.3162 1.4624 1.5650 IR Inten -- 0.3229 0.8050 0.7678 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.03 -0.00 -0.09 -0.09 0.00 0.08 0.02 -0.00 2 6 0.02 -0.08 -0.00 -0.04 0.01 0.00 -0.11 -0.02 0.00 3 6 -0.07 0.09 0.00 -0.00 -0.00 -0.00 -0.02 0.03 0.00 4 1 -0.02 0.03 -0.00 0.17 -0.17 0.00 0.46 -0.45 -0.00 5 1 -0.44 -0.02 -0.00 0.24 0.07 0.00 0.51 0.18 -0.00 6 1 0.87 0.13 -0.00 0.06 0.05 0.00 0.25 0.07 -0.00 7 1 0.04 0.05 0.01 0.30 0.42 0.19 -0.24 0.01 -0.21 8 1 0.04 0.05 -0.01 0.30 0.42 -0.19 -0.24 0.01 0.21 9 1 -0.02 -0.04 0.00 0.49 0.13 -0.00 -0.08 -0.03 0.00 13 14 15 A" A' A' Frequencies -- 1509.9667 1524.0240 1738.5563 Red. masses -- 1.0452 1.0543 4.3418 Frc consts -- 1.4041 1.4428 7.7321 IR Inten -- 6.1053 10.0365 9.7851 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.06 0.01 -0.05 -0.00 -0.06 -0.01 -0.00 2 6 -0.00 0.00 -0.02 0.02 -0.00 -0.00 0.41 -0.03 -0.00 3 6 -0.00 0.00 0.00 0.03 -0.01 0.00 -0.35 0.08 0.00 4 1 0.00 -0.00 -0.00 -0.14 0.17 -0.00 0.08 -0.43 -0.00 5 1 0.00 0.00 0.01 -0.20 -0.08 0.00 0.35 0.34 -0.00 6 1 0.00 0.00 0.04 -0.06 -0.02 0.00 -0.31 -0.27 -0.00 7 1 0.01 -0.49 0.05 -0.40 0.28 -0.34 -0.15 -0.04 -0.07 8 1 -0.01 0.49 0.05 -0.40 0.28 0.34 -0.15 -0.04 0.07 9 1 -0.00 -0.00 0.72 0.42 0.11 0.00 0.18 0.07 0.00 16 17 18 A' A" A' Frequencies -- 3032.2725 3078.9671 3116.1833 Red. masses -- 1.0373 1.0999 1.0986 Frc consts -- 5.6197 6.1437 6.2855 IR Inten -- 27.1562 27.0551 10.2516 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.02 -0.00 -0.00 0.00 -0.09 0.05 -0.07 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 3 6 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 1 -0.01 -0.01 -0.00 0.00 0.00 0.00 0.03 0.03 0.00 5 1 -0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.03 0.00 6 1 0.01 -0.02 -0.00 0.00 -0.00 0.00 0.08 -0.29 0.00 7 1 -0.36 0.09 0.52 -0.42 0.10 0.56 -0.15 0.02 0.23 8 1 -0.36 0.09 -0.52 0.42 -0.10 0.56 -0.15 0.02 -0.23 9 1 0.15 -0.40 0.00 0.00 -0.00 -0.02 -0.29 0.81 -0.00 19 20 21 A' A' A' Frequencies -- 3144.3385 3156.0843 3234.1704 Red. masses -- 1.0810 1.0706 1.1154 Frc consts -- 6.2970 6.2834 6.8742 IR Inten -- 38.3633 3.8906 23.7355 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.00 -0.01 0.00 -0.00 0.00 -0.00 0.00 2 6 0.02 -0.07 -0.00 -0.02 0.03 -0.00 0.00 -0.01 -0.00 3 6 0.02 0.00 -0.00 0.06 -0.03 -0.00 -0.03 -0.09 -0.00 4 1 -0.22 -0.22 0.00 -0.37 -0.38 0.00 0.57 0.54 0.00 5 1 -0.06 0.22 0.00 -0.22 0.73 0.00 -0.19 0.57 0.00 6 1 -0.22 0.84 0.00 0.09 -0.34 0.00 -0.03 0.12 0.00 7 1 -0.05 0.01 0.08 0.02 -0.00 -0.03 -0.00 0.00 0.00 8 1 -0.05 0.01 -0.08 0.02 -0.00 0.03 -0.00 0.00 -0.00 9 1 -0.09 0.25 -0.00 0.02 -0.05 -0.00 -0.00 0.02 -0.00 ------------------- - 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 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Molecular mass: 42.04695 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 38.579645 195.205776 222.626892 X 0.960317 -0.278910 0.000000 Y 0.278910 0.960317 0.000000 Z 0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 2.24507 0.44371 0.38905 Rotational constants (GHZ): 46.77962 9.24533 8.10657 Zero-point vibrational energy 210247.4 (Joules/Mol) 50.25032 (Kcal/Mol) Warning -- explicit consideration of 3 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.80 610.96 846.91 1342.30 1346.74 (Kelvin) 1375.62 1489.02 1556.25 1731.34 1926.17 2065.68 2120.12 2172.51 2192.73 2501.39 4362.76 4429.95 4483.49 4524.00 4540.90 4653.25 Zero-point correction= 0.080079 (Hartree/Particle) Thermal correction to Energy= 0.084156 Thermal correction to Enthalpy= 0.085100 Thermal correction to Gibbs Free Energy= 0.055075 Sum of electronic and zero-point Energies= -117.827480 Sum of electronic and thermal Energies= -117.823403 Sum of electronic and thermal Enthalpies= -117.822459 Sum of electronic and thermal Free Energies= -117.852484 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 52.809 12.916 63.193 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.135 Rotational 0.889 2.981 22.043 Vibrational 51.031 6.955 4.014 Vibration 1 0.642 1.826 2.046 Vibration 2 0.787 1.417 0.876 Vibration 3 0.946 1.056 0.470 Q Log10(Q) Ln(Q) Total Bot 0.464756D-25 -25.332775 -58.330871 Total V=0 0.316935D+12 11.500970 26.481963 Vib (Bot) 0.295876D-36 -36.528891 -84.110880 Vib (Bot) 1 0.946940D+00 -0.023678 -0.054520 Vib (Bot) 2 0.412037D+00 -0.385064 -0.886643 Vib (Bot) 3 0.256632D+00 -0.590690 -1.360114 Vib (V=0) 0.201769D+01 0.304855 0.701954 Vib (V=0) 1 0.157084D+01 0.196131 0.451609 Vib (V=0) 2 0.114790D+01 0.059904 0.137934 Vib (V=0) 3 0.106201D+01 0.026130 0.060167 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.107166D+08 7.030056 16.187301 Rotational 0.146575D+05 4.166060 9.592707 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000013912 -0.000000000 -0.000002816 2 6 -0.000001971 0.000000000 -0.000000567 3 6 -0.000002416 0.000000000 -0.000001404 4 1 0.000000939 -0.000000000 0.000001515 5 1 -0.000000479 0.000000000 0.000001462 6 1 0.000000360 -0.000000000 0.000000090 7 1 -0.000004560 -0.000018069 0.000000445 8 1 -0.000004560 0.000018069 0.000000445 9 1 -0.000001225 0.000000000 0.000000832 ------------------------------------------------------------------- Cartesian Forces: Max 0.000018069 RMS 0.000005826 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000016571 RMS 0.000005251 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 --- 0.00244 0.01908 0.03217 0.03905 0.05933 Eigenvalues --- 0.06039 0.10816 0.11310 0.12239 0.12704 Eigenvalues --- 0.14691 0.14779 0.18484 0.31853 0.33020 Eigenvalues --- 0.33814 0.34661 0.35159 0.35869 0.36375 Eigenvalues --- 0.64400 Angle between quadratic step and forces= 29.62 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00003125 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.75D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83844 0.00000 0.00000 0.00001 0.00001 2.83845 R2 2.07573 0.00002 0.00000 0.00005 0.00005 2.07578 R3 2.07573 0.00002 0.00000 0.00005 0.00005 2.07578 R4 2.06965 -0.00000 0.00000 -0.00001 -0.00001 2.06964 R5 2.51959 -0.00000 0.00000 -0.00000 -0.00000 2.51959 R6 2.06202 -0.00000 0.00000 -0.00000 -0.00000 2.06202 R7 2.05366 0.00000 0.00000 0.00000 0.00000 2.05367 R8 2.05692 -0.00000 0.00000 -0.00000 -0.00000 2.05692 A1 1.94063 -0.00001 0.00000 -0.00005 -0.00005 1.94058 A2 1.94063 -0.00001 0.00000 -0.00005 -0.00005 1.94058 A3 1.94638 0.00000 0.00000 0.00001 0.00001 1.94639 A4 1.85964 0.00001 0.00000 0.00009 0.00009 1.85973 A5 1.88659 0.00000 0.00000 0.00001 0.00001 1.88660 A6 1.88659 0.00000 0.00000 0.00001 0.00001 1.88660 A7 2.18566 0.00000 0.00000 0.00001 0.00001 2.18567 A8 2.02283 -0.00000 0.00000 -0.00001 -0.00001 2.02282 A9 2.07470 -0.00000 0.00000 -0.00001 -0.00001 2.07469 A10 2.12646 0.00000 0.00000 0.00001 0.00001 2.12648 A11 2.12318 0.00000 0.00000 0.00000 0.00000 2.12318 A12 2.03354 -0.00000 0.00000 -0.00002 -0.00002 2.03353 D1 2.10704 -0.00000 0.00000 -0.00002 -0.00002 2.10702 D2 -1.03455 -0.00000 0.00000 -0.00002 -0.00002 -1.03457 D3 -2.10704 0.00000 0.00000 0.00002 0.00002 -2.10702 D4 1.03455 0.00000 0.00000 0.00002 0.00002 1.03457 D5 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D6 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D7 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D8 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000092 0.001800 YES RMS Displacement 0.000031 0.001200 YES Predicted change in Energy=-1.800783D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.502 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0984 -DE/DX = 0.0 ! ! R3 R(1,8) 1.0984 -DE/DX = 0.0 ! ! R4 R(1,9) 1.0952 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3333 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0912 -DE/DX = 0.0 ! ! R7 R(3,4) 1.0868 -DE/DX = 0.0 ! ! R8 R(3,5) 1.0885 -DE/DX = 0.0 ! ! A1 A(2,1,7) 111.1899 -DE/DX = 0.0 ! ! A2 A(2,1,8) 111.1899 -DE/DX = 0.0 ! ! A3 A(2,1,9) 111.5193 -DE/DX = 0.0 ! ! A4 A(7,1,8) 106.5494 -DE/DX = 0.0 ! ! A5 A(7,1,9) 108.0937 -DE/DX = 0.0 ! ! A6 A(8,1,9) 108.0937 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.2292 -DE/DX = 0.0 ! ! A8 A(1,2,6) 115.8994 -DE/DX = 0.0 ! ! A9 A(3,2,6) 118.8714 -DE/DX = 0.0 ! ! A10 A(2,3,4) 121.8375 -DE/DX = 0.0 ! ! A11 A(2,3,5) 121.6491 -DE/DX = 0.0 ! ! A12 A(4,3,5) 116.5135 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 120.7245 -DE/DX = 0.0 ! ! D2 D(7,1,2,6) -59.2755 -DE/DX = 0.0 ! ! D3 D(8,1,2,3) -120.7245 -DE/DX = 0.0 ! ! D4 D(8,1,2,6) 59.2755 -DE/DX = 0.0 ! ! D5 D(9,1,2,3) 0.0 -DE/DX = 0.0 ! ! D6 D(9,1,2,6) 180.0 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,5) 0.0 -DE/DX = 0.0 ! ! D9 D(6,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(6,2,3,5) 180.0 -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 0.139696D+00 0.355072D+00 0.118439D+01 x -0.866382D-01 -0.220212D+00 -0.734549D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.109585D+00 -0.278537D+00 -0.929100D+00 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 0.314153D+02 0.465526D+01 0.517968D+01 aniso 0.223332D+02 0.330944D+01 0.368225D+01 xx 0.369424D+02 0.547430D+01 0.609098D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.189456D+02 0.280745D+01 0.312370D+01 zx 0.700973D+01 0.103873D+01 0.115575D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.383579D+02 0.568405D+01 0.632436D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 0.00000000 6 -1.76037074 -0.00000000 -2.22661922 6 -1.04726249 -0.00000000 -4.64319120 1 -2.41400235 -0.00000000 -6.17601749 1 0.93762453 -0.00000000 -5.18277848 1 -3.77405055 -0.00000000 -1.78275759 1 -0.31034698 1.66372264 1.20181931 1 -0.31034698 -1.66372264 1.20181931 1 1.98120374 0.00000000 -0.59856442 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.139696D+00 0.355072D+00 0.118439D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.139696D+00 0.355072D+00 0.118439D+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 0.314153D+02 0.465526D+01 0.517968D+01 aniso 0.223332D+02 0.330944D+01 0.368225D+01 xx 0.306662D+02 0.454427D+01 0.505618D+01 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.189456D+02 0.280745D+01 0.312370D+01 zx -0.928706D+00 -0.137620D+00 -0.153123D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.446340D+02 0.661408D+01 0.735915D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\Freq\RB3LYP\6-31G(d)\C3H6\BESSELMAN\25-Jul-2020\ 0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fre q\\C3H6 propene Cs\\0,1\C,0.,0.,0.\C,0.,0.,1.502037453\C,1.089116584,0 .,2.2711553295\H,1.0248222432,0.,3.3560037639\H,2.0901583935,0.,1.8437 250785\H,-0.981577877,0.,1.9786542815\H,-0.5232547525,-0.8804041089,-0 .3970392657\H,-0.5232547525,0.8804041089,-0.3970392657\H,1.0188685504, 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IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 1 minutes 24.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 7.4 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 10:20:39 2020.