Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262093/Gau-1076189.inp" -scrdir="/scratch/webmo-1704971/262093/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 1076190. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 19-May-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol) ---------------------------------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2201,71=1,72=4,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=4/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=4,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=4/2; 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; ------------------------------ C4H8 trans-2-butene C2h (EtOH) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 H 4 B6 3 A5 2 D4 0 H 3 B7 4 A6 5 D5 0 H 2 B8 1 A7 3 D6 0 H 1 B9 2 A8 3 D7 0 H 1 B10 2 A9 3 D8 0 H 1 B11 2 A10 3 D9 0 Variables: B1 1.49991 B2 1.33086 B3 1.49991 B4 1.09494 B5 1.09494 B6 1.09203 B7 1.08939 B8 1.08939 B9 1.09494 B10 1.09203 B11 1.09494 A1 125.31786 A2 125.31786 A3 111.17169 A4 111.17169 A5 111.51724 A6 116.12183 A7 116.12183 A8 111.17169 A9 111.51724 A10 111.17169 D1 180. D2 120.7524 D3 -120.7524 D4 0. D5 -59.2476 D6 -180. D7 -120.7524 D8 0. D9 120.7524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4999 estimate D2E/DX2 ! ! R2 R(1,10) 1.0949 estimate D2E/DX2 ! ! R3 R(1,11) 1.092 estimate D2E/DX2 ! ! R4 R(1,12) 1.0949 estimate D2E/DX2 ! ! R5 R(2,3) 1.3309 estimate D2E/DX2 ! ! R6 R(2,9) 1.0894 estimate D2E/DX2 ! ! R7 R(3,4) 1.4999 estimate D2E/DX2 ! ! R8 R(3,8) 1.0894 estimate D2E/DX2 ! ! R9 R(4,5) 1.0949 estimate D2E/DX2 ! ! R10 R(4,6) 1.0949 estimate D2E/DX2 ! ! R11 R(4,7) 1.092 estimate D2E/DX2 ! ! A1 A(2,1,10) 111.1717 estimate D2E/DX2 ! ! A2 A(2,1,11) 111.5172 estimate D2E/DX2 ! ! A3 A(2,1,12) 111.1717 estimate D2E/DX2 ! ! A4 A(10,1,11) 108.1265 estimate D2E/DX2 ! ! A5 A(10,1,12) 106.5239 estimate D2E/DX2 ! ! A6 A(11,1,12) 108.1265 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.3179 estimate D2E/DX2 ! ! A8 A(1,2,9) 116.1218 estimate D2E/DX2 ! ! A9 A(3,2,9) 118.5603 estimate D2E/DX2 ! ! A10 A(2,3,4) 125.3179 estimate D2E/DX2 ! ! A11 A(2,3,8) 118.5603 estimate D2E/DX2 ! ! A12 A(4,3,8) 116.1218 estimate D2E/DX2 ! ! A13 A(3,4,5) 111.1717 estimate D2E/DX2 ! ! A14 A(3,4,6) 111.1717 estimate D2E/DX2 ! ! A15 A(3,4,7) 111.5172 estimate D2E/DX2 ! ! A16 A(5,4,6) 106.5239 estimate D2E/DX2 ! ! A17 A(5,4,7) 108.1265 estimate D2E/DX2 ! ! A18 A(6,4,7) 108.1265 estimate D2E/DX2 ! ! D1 D(10,1,2,3) -120.7524 estimate D2E/DX2 ! ! D2 D(10,1,2,9) 59.2476 estimate D2E/DX2 ! ! D3 D(11,1,2,3) 0.0 estimate D2E/DX2 ! ! D4 D(11,1,2,9) 180.0 estimate D2E/DX2 ! ! D5 D(12,1,2,3) 120.7524 estimate D2E/DX2 ! ! D6 D(12,1,2,9) -59.2476 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D8 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D9 D(9,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(9,2,3,8) 180.0 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 120.7524 estimate D2E/DX2 ! ! D12 D(2,3,4,6) -120.7524 estimate D2E/DX2 ! ! D13 D(2,3,4,7) 0.0 estimate D2E/DX2 ! ! D14 D(8,3,4,5) -59.2476 estimate D2E/DX2 ! ! D15 D(8,3,4,6) 59.2476 estimate D2E/DX2 ! ! D16 D(8,3,4,7) 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= 55 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.499914 3 6 0 1.085927 0.000000 2.269301 4 6 0 1.085927 0.000000 3.769215 5 1 0 1.608009 -0.877458 4.164666 6 1 0 1.608009 0.877458 4.164666 7 1 0 0.070003 0.000000 4.169752 8 1 0 2.064050 0.000000 1.789661 9 1 0 -0.978123 0.000000 1.979554 10 1 0 -0.522082 0.877458 -0.395451 11 1 0 1.015924 0.000000 -0.400537 12 1 0 -0.522082 -0.877458 -0.395451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499914 0.000000 3 C 2.515744 1.330862 0.000000 4 C 3.922527 2.515744 1.499914 0.000000 5 H 4.549733 3.233656 2.152884 1.094935 0.000000 6 H 4.549733 3.233656 2.152884 1.094935 1.754915 7 H 4.170339 2.670755 2.154951 1.092031 1.770712 8 H 2.731884 2.084288 1.089394 2.208021 2.572655 9 H 2.208021 1.089394 2.084288 2.731884 3.497532 10 H 1.094935 2.152884 3.233656 4.549733 5.330261 11 H 1.092031 2.154951 2.670755 4.170339 4.686317 12 H 1.094935 2.152884 3.233656 4.549733 5.033086 6 7 8 9 10 6 H 0.000000 7 H 1.770712 0.000000 8 H 2.572655 3.105005 0.000000 9 H 3.497532 2.428072 3.048093 0.000000 10 H 5.033086 4.686317 3.497532 2.572655 0.000000 11 H 4.686317 4.667151 2.428072 3.105005 1.770712 12 H 5.330261 4.686317 3.497532 2.572655 1.754915 11 12 11 H 0.000000 12 H 1.770712 0.000000 Stoichiometry C4H8 Framework group C2H[SGH(C4H4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542964 1.884608 0.000000 2 6 0 0.542964 0.384694 0.000000 3 6 0 -0.542964 -0.384694 0.000000 4 6 0 -0.542964 -1.884608 0.000000 5 1 0 -1.065046 -2.280059 0.877458 6 1 0 -1.065046 -2.280059 -0.877458 7 1 0 0.472961 -2.285144 -0.000000 8 1 0 -1.521086 0.094946 0.000000 9 1 0 1.521086 -0.094946 0.000000 10 1 0 1.065046 2.280059 -0.877458 11 1 0 -0.472961 2.285144 -0.000000 12 1 0 1.065046 2.280059 0.877458 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9742523 3.7190179 3.5063422 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 58 symmetry adapted cartesian basis functions of BU symmetry. There are 54 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 54 symmetry adapted basis functions of BU symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.8239520997 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.542964 1.884608 0.000000 2 C 2 1.9255 1.100 0.542964 0.384694 0.000000 3 C 3 1.9255 1.100 -0.542964 -0.384694 0.000000 4 C 4 1.9255 1.100 -0.542964 -1.884608 -0.000000 5 H 5 1.4430 1.100 -1.065046 -2.280059 0.877458 6 H 6 1.4430 1.100 -1.065046 -2.280059 -0.877458 7 H 7 1.4430 1.100 0.472961 -2.285144 -0.000000 8 H 8 1.4430 1.100 -1.521086 0.094946 0.000000 9 H 9 1.4430 1.100 1.521086 -0.094946 -0.000000 10 H 10 1.4430 1.100 1.065046 2.280059 -0.877458 11 H 11 1.4430 1.100 -0.472961 2.285144 0.000000 12 H 12 1.4430 1.100 1.065046 2.280059 0.877458 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 3.34D-05 NBF= 54 24 24 54 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 24 54 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+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 (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (BG) (BU) (AU) (BU) (AG) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (AG) (AU) (BG) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (AU) (AG) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=94212277. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3195072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.00D-15 for 446. Iteration 1 A*A^-1 deviation from orthogonality is 2.20D-15 for 613 533. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 772. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 768 249. Error on total polarization charges = 0.01272 SCF Done: E(RB3LYP) = -157.279744054 A.U. after 9 cycles NFock= 9 Conv=0.39D-08 -V/T= 2.0051 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (AU) (AG) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.16694 -10.16606 -10.16238 -10.16238 -0.80043 Alpha occ. eigenvalues -- -0.72936 -0.64548 -0.54824 -0.44646 -0.44400 Alpha occ. eigenvalues -- -0.41825 -0.40387 -0.37565 -0.36475 -0.34277 Alpha occ. eigenvalues -- -0.24887 Alpha virt. eigenvalues -- 0.01105 0.01108 0.02200 0.03259 0.04677 Alpha virt. eigenvalues -- 0.05197 0.06619 0.07749 0.08417 0.08550 Alpha virt. eigenvalues -- 0.08857 0.10146 0.11702 0.12084 0.15454 Alpha virt. eigenvalues -- 0.16181 0.17695 0.18900 0.19963 0.20750 Alpha virt. eigenvalues -- 0.21133 0.21150 0.21871 0.25099 0.25811 Alpha virt. eigenvalues -- 0.28029 0.31382 0.39535 0.40650 0.40936 Alpha virt. eigenvalues -- 0.43102 0.43114 0.48669 0.48823 0.51092 Alpha virt. eigenvalues -- 0.52658 0.53819 0.56564 0.57701 0.59764 Alpha virt. eigenvalues -- 0.59961 0.60568 0.61201 0.61797 0.63623 Alpha virt. eigenvalues -- 0.67957 0.70443 0.70956 0.72383 0.75366 Alpha virt. eigenvalues -- 0.79352 0.79556 0.80207 0.83435 0.87303 Alpha virt. eigenvalues -- 0.93439 0.93853 0.95996 1.08680 1.09586 Alpha virt. eigenvalues -- 1.11638 1.11975 1.18156 1.18748 1.22562 Alpha virt. eigenvalues -- 1.28250 1.28449 1.30845 1.40049 1.46254 Alpha virt. eigenvalues -- 1.46849 1.46966 1.51230 1.56442 1.67990 Alpha virt. eigenvalues -- 1.70003 1.78917 1.80884 1.81021 1.90534 Alpha virt. eigenvalues -- 1.90762 2.04911 2.14333 2.16245 2.18690 Alpha virt. eigenvalues -- 2.20661 2.21614 2.22268 2.30707 2.30761 Alpha virt. eigenvalues -- 2.33084 2.36009 2.38336 2.48767 2.49201 Alpha virt. eigenvalues -- 2.57063 2.57996 2.64719 2.65433 2.69441 Alpha virt. eigenvalues -- 2.75927 2.78024 2.81365 2.85447 2.85909 Alpha virt. eigenvalues -- 2.98224 3.10542 3.12343 3.13808 3.18523 Alpha virt. eigenvalues -- 3.20921 3.25824 3.25879 3.27647 3.34239 Alpha virt. eigenvalues -- 3.36866 3.40191 3.46185 3.48229 3.49610 Alpha virt. eigenvalues -- 3.51563 3.57099 3.59353 3.70546 3.72003 Alpha virt. eigenvalues -- 3.72217 3.78454 3.86820 3.97955 4.20820 Alpha virt. eigenvalues -- 4.21743 4.26447 4.31196 4.38865 4.48508 Alpha virt. eigenvalues -- 4.92804 23.72453 23.98302 24.01038 24.22321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135146 0.202156 0.013800 -0.043630 0.000266 0.000266 2 C 0.202156 4.897843 0.630874 0.013800 -0.014459 -0.014459 3 C 0.013800 0.630874 4.897843 0.202156 -0.027875 -0.027875 4 C -0.043630 0.013800 0.202156 5.135146 0.405121 0.405121 5 H 0.000266 -0.014459 -0.027875 0.405121 0.579889 -0.038555 6 H 0.000266 -0.014459 -0.027875 0.405121 -0.038555 0.579889 7 H 0.001992 0.011135 -0.083004 0.434900 -0.028059 -0.028059 8 H -0.008790 -0.045700 0.392695 -0.028638 -0.002440 -0.002440 9 H -0.028638 0.392695 -0.045700 -0.008790 0.000045 0.000045 10 H 0.405121 -0.027875 -0.014459 0.000266 -0.000050 0.000132 11 H 0.434900 -0.083004 0.011135 0.001992 -0.000021 -0.000021 12 H 0.405121 -0.027875 -0.014459 0.000266 0.000132 -0.000050 7 8 9 10 11 12 1 C 0.001992 -0.008790 -0.028638 0.405121 0.434900 0.405121 2 C 0.011135 -0.045700 0.392695 -0.027875 -0.083004 -0.027875 3 C -0.083004 0.392695 -0.045700 -0.014459 0.011135 -0.014459 4 C 0.434900 -0.028638 -0.008790 0.000266 0.001992 0.000266 5 H -0.028059 -0.002440 0.000045 -0.000050 -0.000021 0.000132 6 H -0.028059 -0.002440 0.000045 0.000132 -0.000021 -0.000050 7 H 0.561672 0.006342 0.006247 -0.000021 0.000044 -0.000021 8 H 0.006342 0.590242 0.008392 0.000045 0.006247 0.000045 9 H 0.006247 0.008392 0.590242 -0.002440 0.006342 -0.002440 10 H -0.000021 0.000045 -0.002440 0.579889 -0.028059 -0.038555 11 H 0.000044 0.006247 0.006342 -0.028059 0.561672 -0.028059 12 H -0.000021 0.000045 -0.002440 -0.038555 -0.028059 0.579889 Mulliken charges: 1 1 C -0.517712 2 C 0.064869 3 C 0.064869 4 C -0.517712 5 H 0.126005 6 H 0.126005 7 H 0.116832 8 H 0.084001 9 H 0.084001 10 H 0.126005 11 H 0.116832 12 H 0.126005 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148870 2 C 0.148870 3 C 0.148870 4 C -0.148870 Electronic spatial extent (au): = 399.9964 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= -0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4398 YY= -25.7761 ZZ= -28.4687 XY= 0.4300 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1217 YY= 0.7854 ZZ= -1.9072 XY= 0.4300 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= -0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.4202 YYYY= -416.0254 ZZZZ= -47.6400 XXXY= -56.8826 XXXZ= 0.0000 YYYX= -55.2552 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -83.7459 XXZZ= -25.5319 YYZZ= -73.4259 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -14.9844 N-N= 1.158239520997D+02 E-N=-5.955147485456D+02 KE= 1.564863603906D+02 Symmetry AG KE= 7.695661993512D+01 Symmetry BG KE= 1.948176395299D+00 Symmetry AU KE= 4.132575411013D+00 Symmetry BU KE= 7.344898864914D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033161 0.000000000 -0.000001166 2 6 -0.000005250 -0.000000000 0.000012291 3 6 0.000005250 0.000000000 -0.000012291 4 6 -0.000033161 -0.000000000 0.000001166 5 1 0.000025138 0.000030673 0.000008300 6 1 0.000025138 -0.000030673 0.000008300 7 1 -0.000022092 -0.000000000 -0.000011982 8 1 -0.000008983 -0.000000000 0.000007129 9 1 0.000008983 0.000000000 -0.000007129 10 1 -0.000025138 -0.000030673 -0.000008300 11 1 0.000022092 0.000000000 0.000011982 12 1 -0.000025138 0.000030673 -0.000008300 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033161 RMS 0.000017202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038349 RMS 0.000013702 Search for a local minimum. Step number 1 out of a maximum of 55 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00767 0.00767 0.01685 0.01685 0.03003 Eigenvalues --- 0.07114 0.07114 0.07245 0.07245 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.32386 Eigenvalues --- 0.32386 0.34248 0.34248 0.34248 0.34248 Eigenvalues --- 0.34579 0.34579 0.34883 0.34883 0.59302 RFO step: Lambda=-7.65515532D-08 EMin= 7.67087667D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012141 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.33D-11 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83443 0.00000 0.00000 0.00001 0.00001 2.83444 R2 2.06913 -0.00001 0.00000 -0.00003 -0.00003 2.06910 R3 2.06364 0.00001 0.00000 0.00004 0.00004 2.06368 R4 2.06913 -0.00001 0.00000 -0.00003 -0.00003 2.06910 R5 2.51497 -0.00000 0.00000 -0.00000 -0.00000 2.51496 R6 2.05866 -0.00001 0.00000 -0.00003 -0.00003 2.05863 R7 2.83443 0.00000 0.00000 0.00001 0.00001 2.83444 R8 2.05866 -0.00001 0.00000 -0.00003 -0.00003 2.05863 R9 2.06913 -0.00001 0.00000 -0.00003 -0.00003 2.06910 R10 2.06913 -0.00001 0.00000 -0.00003 -0.00003 2.06910 R11 2.06364 0.00001 0.00000 0.00004 0.00004 2.06368 A1 1.94031 0.00001 0.00000 0.00004 0.00004 1.94035 A2 1.94634 -0.00002 0.00000 -0.00004 -0.00004 1.94630 A3 1.94031 0.00001 0.00000 0.00004 0.00004 1.94035 A4 1.88716 0.00002 0.00000 0.00018 0.00018 1.88734 A5 1.85919 -0.00004 0.00000 -0.00039 -0.00039 1.85880 A6 1.88716 0.00002 0.00000 0.00018 0.00018 1.88734 A7 2.18721 -0.00000 0.00000 -0.00001 -0.00001 2.18720 A8 2.02671 -0.00000 0.00000 -0.00000 -0.00000 2.02670 A9 2.06927 0.00000 0.00000 0.00001 0.00001 2.06928 A10 2.18721 -0.00000 0.00000 -0.00001 -0.00001 2.18720 A11 2.06927 0.00000 0.00000 0.00001 0.00001 2.06928 A12 2.02671 -0.00000 0.00000 -0.00000 -0.00000 2.02670 A13 1.94031 0.00001 0.00000 0.00004 0.00004 1.94035 A14 1.94031 0.00001 0.00000 0.00004 0.00004 1.94035 A15 1.94634 -0.00002 0.00000 -0.00004 -0.00004 1.94630 A16 1.85919 -0.00004 0.00000 -0.00039 -0.00039 1.85880 A17 1.88716 0.00002 0.00000 0.00018 0.00018 1.88734 A18 1.88716 0.00002 0.00000 0.00018 0.00018 1.88734 D1 -2.10753 -0.00002 0.00000 -0.00022 -0.00022 -2.10775 D2 1.03407 -0.00002 0.00000 -0.00022 -0.00022 1.03384 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 2.10753 0.00002 0.00000 0.00022 0.00022 2.10775 D6 -1.03407 0.00002 0.00000 0.00022 0.00022 -1.03384 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 D11 2.10753 0.00002 0.00000 0.00022 0.00022 2.10775 D12 -2.10753 -0.00002 0.00000 -0.00022 -0.00022 -2.10775 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 -1.03407 0.00002 0.00000 0.00022 0.00022 -1.03384 D15 1.03407 -0.00002 0.00000 -0.00022 -0.00022 1.03384 D16 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000264 0.001800 YES RMS Displacement 0.000121 0.001200 YES Predicted change in Energy=-3.827548D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4999 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0949 -DE/DX = 0.0 ! ! R3 R(1,11) 1.092 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3309 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0894 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4999 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0894 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0949 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,7) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,10) 111.1717 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.5172 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.1717 -DE/DX = 0.0 ! ! A4 A(10,1,11) 108.1265 -DE/DX = 0.0 ! ! A5 A(10,1,12) 106.5239 -DE/DX = 0.0 ! ! A6 A(11,1,12) 108.1265 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.3179 -DE/DX = 0.0 ! ! A8 A(1,2,9) 116.1218 -DE/DX = 0.0 ! ! A9 A(3,2,9) 118.5603 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.3179 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.5603 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.1218 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.1717 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.1717 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.5172 -DE/DX = 0.0 ! ! A16 A(5,4,6) 106.5239 -DE/DX = 0.0 ! ! A17 A(5,4,7) 108.1265 -DE/DX = 0.0 ! ! A18 A(6,4,7) 108.1265 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -120.7524 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 59.2476 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 180.0 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 120.7524 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -59.2476 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 120.7524 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -120.7524 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) -59.2476 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 59.2476 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 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 1.499914 3 6 0 1.085927 0.000000 2.269301 4 6 0 1.085927 0.000000 3.769215 5 1 0 1.608009 -0.877458 4.164666 6 1 0 1.608009 0.877458 4.164666 7 1 0 0.070003 -0.000000 4.169752 8 1 0 2.064050 0.000000 1.789661 9 1 0 -0.978123 -0.000000 1.979554 10 1 0 -0.522082 0.877458 -0.395451 11 1 0 1.015924 0.000000 -0.400537 12 1 0 -0.522082 -0.877458 -0.395451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499914 0.000000 3 C 2.515744 1.330862 0.000000 4 C 3.922527 2.515744 1.499914 0.000000 5 H 4.549733 3.233656 2.152884 1.094935 0.000000 6 H 4.549733 3.233656 2.152884 1.094935 1.754915 7 H 4.170339 2.670755 2.154951 1.092031 1.770712 8 H 2.731884 2.084288 1.089394 2.208021 2.572655 9 H 2.208021 1.089394 2.084288 2.731884 3.497532 10 H 1.094935 2.152884 3.233656 4.549733 5.330261 11 H 1.092031 2.154951 2.670755 4.170339 4.686317 12 H 1.094935 2.152884 3.233656 4.549733 5.033086 6 7 8 9 10 6 H 0.000000 7 H 1.770712 0.000000 8 H 2.572655 3.105005 0.000000 9 H 3.497532 2.428072 3.048093 0.000000 10 H 5.033086 4.686317 3.497532 2.572655 0.000000 11 H 4.686317 4.667151 2.428072 3.105005 1.770712 12 H 5.330261 4.686317 3.497532 2.572655 1.754915 11 12 11 H 0.000000 12 H 1.770712 0.000000 Stoichiometry C4H8 Framework group C2H[SGH(C4H4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542964 1.884608 0.000000 2 6 0 0.542964 0.384694 0.000000 3 6 0 -0.542964 -0.384694 0.000000 4 6 0 -0.542964 -1.884608 0.000000 5 1 0 -1.065046 -2.280059 0.877458 6 1 0 -1.065046 -2.280059 -0.877458 7 1 0 0.472961 -2.285144 -0.000000 8 1 0 -1.521086 0.094946 0.000000 9 1 0 1.521086 -0.094946 0.000000 10 1 0 1.065046 2.280059 -0.877458 11 1 0 -0.472961 2.285144 -0.000000 12 1 0 1.065046 2.280059 0.877458 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9742523 3.7190179 3.5063422 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 C,3,B3,2,A2,1,D1,0 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 H,4,B6,3,A5,2,D4,0 H,3,B7,4,A6,5,D5,0 H,2,B8,1,A7,3,D6,0 H,1,B9,2,A8,3,D7,0 H,1,B10,2,A9,3,D8,0 H,1,B11,2,A10,3,D9,0 Variables: B1=1.49991381 B2=1.33086231 B3=1.49991381 B4=1.09493527 B5=1.09493527 B6=1.09203118 B7=1.08939366 B8=1.08939366 B9=1.09493527 B10=1.09203118 B11=1.09493527 A1=125.317856 A2=125.317856 A3=111.1716925 A4=111.1716925 A5=111.5172441 A6=116.1218338 A7=116.1218338 A8=111.1716925 A9=111.5172441 A10=111.1716925 D1=180. D2=120.75240049 D3=-120.75240049 D4=0. D5=-59.24759951 D6=180. D7=-120.75240049 D8=0. D9=120.75240049 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C4H8\ESSELMAN\19-May-20 25\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=ethanol)\\C4H8 trans-2-butene C2h (EtOH)\\0,1\C,0.,0.,0.\C,0.,0.,1.499913809\C,1.085 9270379,0.0000000001,2.2693012063\C,1.0859270379,0.,3.7692150153\H,1.6 080092352,-0.8774576113,4.1646661116\H,1.608009235,0.8774576114,4.1646 661117\H,0.0700025453,-0.0000000001,4.1697515596\H,2.0640498794,0.0000 000002,1.7896614941\H,-0.9781228414,-0.0000000002,1.9795535212\H,-0.52 20821973,0.8774576113,-0.3954510963\H,1.0159244927,0.0000000002,-0.400 5365443\H,-0.5220821971,-0.8774576114,-0.3954510964\\Version=ES64L-G16 RevC.01\State=1-AG\HF=-157.2797441\RMSD=3.850e-09\RMSF=1.720e-05\Dipol e=0.,0.,0.\Quadrupole=0.8339927,-1.4179518,0.583959,0.,0.3196981,0.\PG =C02H [SGH(C4H4),X(H4)]\\@ The archive entry for this job was punched. ALMOST ALL THE CHEMICAL PROCESSES WHICH OCCUR IN NATURE, WHETHER IN ANIMAL OR VEGETABLE ORGANISMS, OR IN THE NON-LIVING SURFACE OF THE EARTH ... TAKE PLACE BETWEEN SUBSTANCES IN SOLUTION -- W. OSTWALD, 1890 Job cpu time: 0 days 0 hours 1 minutes 22.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.8 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 18:25:20 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/262093/Gau-1076190.chk" ------------------------------ C4H8 trans-2-butene C2h (EtOH) ------------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.499913809 C,0,1.0859270379,0.0000000001,2.2693012063 C,0,1.0859270379,0.,3.7692150153 H,0,1.6080092352,-0.8774576113,4.1646661116 H,0,1.608009235,0.8774576114,4.1646661117 H,0,0.0700025453,-0.0000000001,4.1697515596 H,0,2.0640498794,0.0000000002,1.7896614941 H,0,-0.9781228414,-0.0000000002,1.9795535212 H,0,-0.5220821973,0.8774576113,-0.3954510963 H,0,1.0159244927,0.0000000002,-0.4005365443 H,0,-0.5220821971,-0.8774576114,-0.3954510964 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4999 calculate D2E/DX2 analytically ! ! R2 R(1,10) 1.0949 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.092 calculate D2E/DX2 analytically ! ! R4 R(1,12) 1.0949 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3309 calculate D2E/DX2 analytically ! ! R6 R(2,9) 1.0894 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4999 calculate D2E/DX2 analytically ! ! R8 R(3,8) 1.0894 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0949 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0949 calculate D2E/DX2 analytically ! ! R11 R(4,7) 1.092 calculate D2E/DX2 analytically ! ! A1 A(2,1,10) 111.1717 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 111.5172 calculate D2E/DX2 analytically ! ! A3 A(2,1,12) 111.1717 calculate D2E/DX2 analytically ! ! A4 A(10,1,11) 108.1265 calculate D2E/DX2 analytically ! ! A5 A(10,1,12) 106.5239 calculate D2E/DX2 analytically ! ! A6 A(11,1,12) 108.1265 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.3179 calculate D2E/DX2 analytically ! ! A8 A(1,2,9) 116.1218 calculate D2E/DX2 analytically ! ! A9 A(3,2,9) 118.5603 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 125.3179 calculate D2E/DX2 analytically ! ! A11 A(2,3,8) 118.5603 calculate D2E/DX2 analytically ! ! A12 A(4,3,8) 116.1218 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 111.1717 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 111.1717 calculate D2E/DX2 analytically ! ! A15 A(3,4,7) 111.5172 calculate D2E/DX2 analytically ! ! A16 A(5,4,6) 106.5239 calculate D2E/DX2 analytically ! ! A17 A(5,4,7) 108.1265 calculate D2E/DX2 analytically ! ! A18 A(6,4,7) 108.1265 calculate D2E/DX2 analytically ! ! D1 D(10,1,2,3) -120.7524 calculate D2E/DX2 analytically ! ! D2 D(10,1,2,9) 59.2476 calculate D2E/DX2 analytically ! ! D3 D(11,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,9) 180.0 calculate D2E/DX2 analytically ! ! D5 D(12,1,2,3) 120.7524 calculate D2E/DX2 analytically ! ! D6 D(12,1,2,9) -59.2476 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D9 D(9,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(9,2,3,8) 180.0 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 120.7524 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,6) -120.7524 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,7) 0.0 calculate D2E/DX2 analytically ! ! D14 D(8,3,4,5) -59.2476 calculate D2E/DX2 analytically ! ! D15 D(8,3,4,6) 59.2476 calculate D2E/DX2 analytically ! ! D16 D(8,3,4,7) 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 1.499914 3 6 0 1.085927 0.000000 2.269301 4 6 0 1.085927 0.000000 3.769215 5 1 0 1.608009 -0.877458 4.164666 6 1 0 1.608009 0.877458 4.164666 7 1 0 0.070003 -0.000000 4.169752 8 1 0 2.064050 0.000000 1.789661 9 1 0 -0.978123 -0.000000 1.979554 10 1 0 -0.522082 0.877458 -0.395451 11 1 0 1.015924 0.000000 -0.400537 12 1 0 -0.522082 -0.877458 -0.395451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499914 0.000000 3 C 2.515744 1.330862 0.000000 4 C 3.922527 2.515744 1.499914 0.000000 5 H 4.549733 3.233656 2.152884 1.094935 0.000000 6 H 4.549733 3.233656 2.152884 1.094935 1.754915 7 H 4.170339 2.670755 2.154951 1.092031 1.770712 8 H 2.731884 2.084288 1.089394 2.208021 2.572655 9 H 2.208021 1.089394 2.084288 2.731884 3.497532 10 H 1.094935 2.152884 3.233656 4.549733 5.330261 11 H 1.092031 2.154951 2.670755 4.170339 4.686317 12 H 1.094935 2.152884 3.233656 4.549733 5.033086 6 7 8 9 10 6 H 0.000000 7 H 1.770712 0.000000 8 H 2.572655 3.105005 0.000000 9 H 3.497532 2.428072 3.048093 0.000000 10 H 5.033086 4.686317 3.497532 2.572655 0.000000 11 H 4.686317 4.667151 2.428072 3.105005 1.770712 12 H 5.330261 4.686317 3.497532 2.572655 1.754915 11 12 11 H 0.000000 12 H 1.770712 0.000000 Stoichiometry C4H8 Framework group C2H[SGH(C4H4),X(H4)] Deg. of freedom 10 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.542964 1.884608 0.000000 2 6 0 0.542964 0.384694 0.000000 3 6 0 -0.542964 -0.384694 0.000000 4 6 0 -0.542964 -1.884608 0.000000 5 1 0 -1.065046 -2.280059 0.877458 6 1 0 -1.065046 -2.280059 -0.877458 7 1 0 0.472961 -2.285144 -0.000000 8 1 0 -1.521086 0.094946 0.000000 9 1 0 1.521086 -0.094946 0.000000 10 1 0 1.065046 2.280059 -0.877458 11 1 0 -0.472961 2.285144 -0.000000 12 1 0 1.065046 2.280059 0.877458 --------------------------------------------------------------------- Rotational constants (GHZ): 34.9742523 3.7190179 3.5063422 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 58 symmetry adapted cartesian basis functions of AG symmetry. There are 24 symmetry adapted cartesian basis functions of BG symmetry. There are 24 symmetry adapted cartesian basis functions of AU symmetry. There are 58 symmetry adapted cartesian basis functions of BU symmetry. There are 54 symmetry adapted basis functions of AG symmetry. There are 24 symmetry adapted basis functions of BG symmetry. There are 24 symmetry adapted basis functions of AU symmetry. There are 54 symmetry adapted basis functions of BU symmetry. 156 basis functions, 232 primitive gaussians, 164 cartesian basis functions 16 alpha electrons 16 beta electrons nuclear repulsion energy 115.8239520997 Hartrees. NAtoms= 12 NActive= 12 NUniq= 5 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Force inversion solution in PCM. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : Matrix inversion. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 12. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Ethanol, Eps= 24.852000 Eps(inf)= 1.852593 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 0.542964 1.884608 0.000000 2 C 2 1.9255 1.100 0.542964 0.384694 0.000000 3 C 3 1.9255 1.100 -0.542964 -0.384694 0.000000 4 C 4 1.9255 1.100 -0.542964 -1.884608 0.000000 5 H 5 1.4430 1.100 -1.065046 -2.280059 0.877458 6 H 6 1.4430 1.100 -1.065046 -2.280059 -0.877458 7 H 7 1.4430 1.100 0.472961 -2.285144 -0.000000 8 H 8 1.4430 1.100 -1.521086 0.094946 0.000000 9 H 9 1.4430 1.100 1.521086 -0.094946 0.000000 10 H 10 1.4430 1.100 1.065046 2.280059 -0.877458 11 H 11 1.4430 1.100 -0.472961 2.285144 -0.000000 12 H 12 1.4430 1.100 1.065046 2.280059 0.877458 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 156 RedAO= T EigKep= 3.34D-05 NBF= 54 24 24 54 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 54 24 24 54 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262093/Gau-1076190.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 (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (AU) (AG) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=94212277. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Inv3: Mode=1 IEnd= 3195072. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 232. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 841 561. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 232. Iteration 1 A^-1*A deviation from orthogonality is 2.11D-15 for 768 249. Error on total polarization charges = 0.01272 SCF Done: E(RB3LYP) = -157.279744054 A.U. after 1 cycles NFock= 1 Conv=0.92D-09 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 156 NBasis= 156 NAE= 16 NBE= 16 NFC= 0 NFV= 0 NROrb= 156 NOA= 16 NOB= 16 NVA= 140 NVB= 140 **** Warning!!: The largest alpha MO coefficient is 0.61692842D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 13 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 24.8520, EpsInf= 1.8526) 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=94217682. There are 18 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 18. 18 vectors produced by pass 0 Test12= 1.24D-14 5.56D-09 XBig12= 4.60D+01 4.43D+00. AX will form 18 AO Fock derivatives at one time. 18 vectors produced by pass 1 Test12= 1.24D-14 5.56D-09 XBig12= 8.34D+00 7.46D-01. 18 vectors produced by pass 2 Test12= 1.24D-14 5.56D-09 XBig12= 4.11D-01 1.11D-01. 18 vectors produced by pass 3 Test12= 1.24D-14 5.56D-09 XBig12= 3.76D-03 1.18D-02. 18 vectors produced by pass 4 Test12= 1.24D-14 5.56D-09 XBig12= 1.79D-05 4.58D-04. 17 vectors produced by pass 5 Test12= 1.24D-14 5.56D-09 XBig12= 4.98D-08 3.78D-05. 8 vectors produced by pass 6 Test12= 1.24D-14 5.56D-09 XBig12= 7.27D-11 1.45D-06. 3 vectors produced by pass 7 Test12= 1.24D-14 5.56D-09 XBig12= 1.15D-13 4.99D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 118 with 18 vectors. Isotropic polarizability for W= 0.000000 65.25 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 (AG) (BU) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (AG) (AU) Virtual (BG) (AG) (BU) (BU) (AU) (AG) (AG) (BG) (BU) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (AG) (BU) (AU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (BU) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (AU) (AG) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (BU) (AU) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (BU) (AG) (BG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -10.16694 -10.16606 -10.16238 -10.16238 -0.80043 Alpha occ. eigenvalues -- -0.72936 -0.64548 -0.54824 -0.44646 -0.44400 Alpha occ. eigenvalues -- -0.41825 -0.40387 -0.37565 -0.36475 -0.34277 Alpha occ. eigenvalues -- -0.24887 Alpha virt. eigenvalues -- 0.01105 0.01108 0.02200 0.03259 0.04677 Alpha virt. eigenvalues -- 0.05197 0.06619 0.07749 0.08417 0.08550 Alpha virt. eigenvalues -- 0.08857 0.10146 0.11702 0.12084 0.15454 Alpha virt. eigenvalues -- 0.16181 0.17695 0.18900 0.19963 0.20750 Alpha virt. eigenvalues -- 0.21133 0.21150 0.21871 0.25099 0.25811 Alpha virt. eigenvalues -- 0.28029 0.31382 0.39535 0.40650 0.40936 Alpha virt. eigenvalues -- 0.43102 0.43114 0.48669 0.48823 0.51092 Alpha virt. eigenvalues -- 0.52658 0.53819 0.56564 0.57701 0.59764 Alpha virt. eigenvalues -- 0.59961 0.60568 0.61201 0.61797 0.63623 Alpha virt. eigenvalues -- 0.67957 0.70443 0.70956 0.72383 0.75366 Alpha virt. eigenvalues -- 0.79352 0.79556 0.80207 0.83435 0.87303 Alpha virt. eigenvalues -- 0.93439 0.93853 0.95996 1.08680 1.09586 Alpha virt. eigenvalues -- 1.11638 1.11975 1.18156 1.18748 1.22562 Alpha virt. eigenvalues -- 1.28250 1.28449 1.30845 1.40049 1.46254 Alpha virt. eigenvalues -- 1.46849 1.46966 1.51230 1.56442 1.67990 Alpha virt. eigenvalues -- 1.70003 1.78917 1.80884 1.81021 1.90534 Alpha virt. eigenvalues -- 1.90762 2.04911 2.14333 2.16245 2.18690 Alpha virt. eigenvalues -- 2.20661 2.21614 2.22268 2.30707 2.30761 Alpha virt. eigenvalues -- 2.33084 2.36009 2.38336 2.48767 2.49201 Alpha virt. eigenvalues -- 2.57063 2.57996 2.64719 2.65433 2.69441 Alpha virt. eigenvalues -- 2.75927 2.78024 2.81365 2.85447 2.85909 Alpha virt. eigenvalues -- 2.98224 3.10542 3.12343 3.13808 3.18523 Alpha virt. eigenvalues -- 3.20921 3.25824 3.25879 3.27647 3.34239 Alpha virt. eigenvalues -- 3.36866 3.40191 3.46185 3.48229 3.49610 Alpha virt. eigenvalues -- 3.51563 3.57099 3.59353 3.70546 3.72003 Alpha virt. eigenvalues -- 3.72217 3.78454 3.86820 3.97955 4.20820 Alpha virt. eigenvalues -- 4.21743 4.26447 4.31196 4.38865 4.48508 Alpha virt. eigenvalues -- 4.92804 23.72453 23.98302 24.01038 24.22321 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.135146 0.202156 0.013800 -0.043630 0.000266 0.000266 2 C 0.202156 4.897843 0.630874 0.013800 -0.014459 -0.014459 3 C 0.013800 0.630874 4.897843 0.202156 -0.027875 -0.027875 4 C -0.043630 0.013800 0.202156 5.135146 0.405121 0.405121 5 H 0.000266 -0.014459 -0.027875 0.405121 0.579889 -0.038555 6 H 0.000266 -0.014459 -0.027875 0.405121 -0.038555 0.579889 7 H 0.001992 0.011135 -0.083004 0.434900 -0.028059 -0.028059 8 H -0.008790 -0.045700 0.392695 -0.028638 -0.002440 -0.002440 9 H -0.028638 0.392695 -0.045700 -0.008790 0.000045 0.000045 10 H 0.405121 -0.027875 -0.014459 0.000266 -0.000050 0.000132 11 H 0.434900 -0.083004 0.011135 0.001992 -0.000021 -0.000021 12 H 0.405121 -0.027875 -0.014459 0.000266 0.000132 -0.000050 7 8 9 10 11 12 1 C 0.001992 -0.008790 -0.028638 0.405121 0.434900 0.405121 2 C 0.011135 -0.045700 0.392695 -0.027875 -0.083004 -0.027875 3 C -0.083004 0.392695 -0.045700 -0.014459 0.011135 -0.014459 4 C 0.434900 -0.028638 -0.008790 0.000266 0.001992 0.000266 5 H -0.028059 -0.002440 0.000045 -0.000050 -0.000021 0.000132 6 H -0.028059 -0.002440 0.000045 0.000132 -0.000021 -0.000050 7 H 0.561672 0.006342 0.006247 -0.000021 0.000044 -0.000021 8 H 0.006342 0.590242 0.008392 0.000045 0.006247 0.000045 9 H 0.006247 0.008392 0.590242 -0.002440 0.006342 -0.002440 10 H -0.000021 0.000045 -0.002440 0.579889 -0.028059 -0.038555 11 H 0.000044 0.006247 0.006342 -0.028059 0.561672 -0.028059 12 H -0.000021 0.000045 -0.002440 -0.038555 -0.028059 0.579889 Mulliken charges: 1 1 C -0.517712 2 C 0.064869 3 C 0.064869 4 C -0.517712 5 H 0.126005 6 H 0.126005 7 H 0.116832 8 H 0.084001 9 H 0.084001 10 H 0.126005 11 H 0.116832 12 H 0.126005 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.148870 2 C 0.148870 3 C 0.148870 4 C -0.148870 APT charges: 1 1 C 0.072760 2 C 0.006746 3 C 0.006746 4 C 0.072760 5 H -0.028734 6 H -0.028734 7 H -0.022070 8 H 0.000031 9 H 0.000031 10 H -0.028734 11 H -0.022070 12 H -0.028734 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.006778 2 C 0.006778 3 C 0.006778 4 C -0.006778 Electronic spatial extent (au): = 399.9964 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -25.4398 YY= -25.7761 ZZ= -28.4687 XY= 0.4300 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.1217 YY= 0.7854 ZZ= -1.9072 XY= 0.4300 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0000 YYZ= -0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -108.4202 YYYY= -416.0254 ZZZZ= -47.6400 XXXY= -56.8826 XXXZ= 0.0000 YYYX= -55.2552 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -83.7459 XXZZ= -25.5319 YYZZ= -73.4259 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -14.9844 N-N= 1.158239520997D+02 E-N=-5.955147487683D+02 KE= 1.564863603990D+02 Symmetry AG KE= 7.695661993388D+01 Symmetry BG KE= 1.948176383312D+00 Symmetry AU KE= 4.132575439407D+00 Symmetry BU KE= 7.344898864244D+01 Exact polarizability: 68.301 13.107 76.216 0.000 0.000 51.236 Approx polarizability: 78.511 14.687 76.236 -0.000 -0.000 57.177 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -15.8514 -7.4809 -7.2130 -0.0009 -0.0006 -0.0002 Low frequencies --- 180.1574 233.3180 244.8699 Diagonal vibrational polarizability: 1.8032847 1.0486787 7.1399881 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 AU BG AU Frequencies -- 180.1574 233.3082 244.8699 Red. masses -- 1.0677 1.2593 2.1439 Frc consts -- 0.0204 0.0404 0.0757 IR Inten -- 2.1880 0.0000 6.5765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.03 0.00 -0.00 -0.00 -0.00 -0.00 -0.14 2 6 0.00 -0.00 -0.04 -0.00 0.00 0.11 0.00 -0.00 0.18 3 6 -0.00 0.00 -0.04 -0.00 0.00 -0.11 -0.00 0.00 0.18 4 6 -0.00 -0.00 0.03 0.00 -0.00 0.00 0.00 0.00 -0.14 5 1 0.35 0.05 0.26 0.31 0.07 0.22 0.15 -0.25 -0.16 6 1 -0.35 -0.05 0.26 -0.31 -0.07 0.22 -0.15 0.25 -0.16 7 1 0.00 0.00 -0.34 0.00 0.00 -0.31 0.00 0.00 -0.44 8 1 0.00 0.00 -0.03 -0.00 -0.00 -0.31 -0.00 0.00 0.18 9 1 -0.00 -0.00 -0.03 -0.00 -0.00 0.31 0.00 -0.00 0.18 10 1 0.35 0.05 0.26 -0.31 -0.07 -0.22 0.15 -0.25 -0.16 11 1 -0.00 -0.00 -0.34 0.00 0.00 0.31 -0.00 -0.00 -0.44 12 1 -0.35 -0.05 0.26 0.31 0.07 -0.22 -0.15 0.25 -0.16 4 5 6 BU AG BG Frequencies -- 282.7656 500.3425 763.6343 Red. masses -- 2.3397 2.7696 1.2949 Frc consts -- 0.1102 0.4085 0.4449 IR Inten -- 1.9354 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.00 -0.00 0.08 0.22 -0.00 0.00 -0.00 0.03 2 6 0.20 -0.01 0.00 -0.08 0.14 0.00 0.00 0.00 0.11 3 6 0.20 -0.01 -0.00 0.08 -0.14 0.00 0.00 0.00 -0.11 4 6 -0.15 -0.00 0.00 -0.08 -0.22 -0.00 0.00 -0.00 -0.03 5 1 -0.27 0.16 -0.00 -0.19 -0.09 -0.01 -0.01 0.28 0.09 6 1 -0.27 0.16 0.00 -0.19 -0.09 0.01 0.01 -0.28 0.09 7 1 -0.27 -0.30 -0.00 -0.18 -0.48 -0.00 -0.00 -0.00 0.16 8 1 0.25 0.11 -0.00 0.00 -0.27 0.00 -0.00 -0.00 0.53 9 1 0.25 0.11 0.00 -0.00 0.27 0.00 -0.00 -0.00 -0.53 10 1 -0.27 0.16 -0.00 0.19 0.09 0.01 0.01 -0.28 -0.09 11 1 -0.27 -0.30 0.00 0.18 0.48 -0.00 -0.00 -0.00 -0.16 12 1 -0.27 0.16 0.00 0.19 0.09 -0.01 -0.01 0.28 -0.09 7 8 9 AG BU AU Frequencies -- 872.5125 986.4032 994.1495 Red. masses -- 1.7475 1.2712 1.0541 Frc consts -- 0.7838 0.7287 0.6138 IR Inten -- 0.0000 29.9320 67.6515 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.13 -0.00 -0.08 -0.05 0.00 -0.00 -0.00 -0.03 2 6 0.10 -0.06 -0.00 0.03 0.04 -0.00 -0.00 0.00 -0.04 3 6 -0.10 0.06 -0.00 0.03 0.04 0.00 0.00 -0.00 -0.04 4 6 -0.07 -0.13 -0.00 -0.08 -0.05 -0.00 0.00 0.00 -0.03 5 1 0.16 -0.36 0.03 0.16 -0.27 0.04 -0.01 0.13 0.03 6 1 0.16 -0.36 -0.03 0.16 -0.27 -0.04 0.01 -0.13 0.03 7 1 0.10 0.28 0.00 0.08 0.34 0.00 0.00 -0.00 0.03 8 1 -0.01 0.24 0.00 0.19 0.35 -0.00 0.00 -0.00 0.68 9 1 0.01 -0.24 0.00 0.19 0.35 0.00 -0.00 0.00 0.68 10 1 -0.16 0.36 -0.03 0.16 -0.27 0.04 -0.01 0.13 0.03 11 1 -0.10 -0.28 0.00 0.08 0.34 -0.00 -0.00 0.00 0.03 12 1 -0.16 0.36 0.03 0.16 -0.27 -0.04 0.01 -0.13 0.03 10 11 12 BU AU BG Frequencies -- 1067.4028 1069.2836 1070.9490 Red. masses -- 3.1802 1.4410 1.6241 Frc consts -- 2.1348 0.9708 1.0975 IR Inten -- 5.3664 2.5335 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.19 0.00 -0.00 -0.00 -0.11 -0.00 -0.00 -0.11 2 6 -0.03 0.24 -0.00 -0.00 -0.00 0.09 -0.00 0.00 0.13 3 6 -0.03 0.24 0.00 0.00 0.00 0.09 -0.00 0.00 -0.13 4 6 0.06 -0.19 -0.00 0.00 0.00 -0.11 -0.00 -0.00 0.11 5 1 -0.09 -0.08 -0.04 0.06 0.42 0.13 -0.06 -0.39 -0.12 6 1 -0.09 -0.08 0.04 -0.06 -0.42 0.13 0.06 0.39 -0.12 7 1 -0.09 -0.58 0.00 -0.00 -0.00 0.23 0.00 -0.00 -0.22 8 1 -0.09 0.14 -0.00 0.00 0.00 -0.18 0.00 0.00 0.28 9 1 -0.09 0.14 0.00 -0.00 -0.00 -0.18 0.00 0.00 -0.28 10 1 -0.09 -0.08 -0.04 0.06 0.42 0.13 0.06 0.39 0.12 11 1 -0.09 -0.58 -0.00 0.00 0.00 0.23 0.00 -0.00 0.22 12 1 -0.09 -0.08 0.04 -0.06 -0.42 0.13 -0.06 -0.39 0.12 13 14 15 AG AG BU Frequencies -- 1164.6842 1331.7452 1333.6621 Red. masses -- 2.0067 1.2755 1.2783 Frc consts -- 1.6038 1.3328 1.3396 IR Inten -- 0.0000 0.0000 6.9211 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 -0.07 -0.00 -0.00 0.01 -0.00 0.06 -0.00 0.00 2 6 -0.09 0.14 0.00 -0.11 0.03 -0.00 -0.07 -0.06 -0.00 3 6 0.09 -0.14 0.00 0.11 -0.03 -0.00 -0.07 -0.06 0.00 4 6 -0.12 0.07 -0.00 0.00 -0.01 -0.00 0.06 -0.00 -0.00 5 1 0.14 -0.10 0.07 0.04 0.03 0.04 -0.12 0.13 -0.05 6 1 0.14 -0.10 -0.07 0.04 0.03 -0.04 -0.12 0.13 0.05 7 1 0.08 0.54 0.00 0.01 -0.00 0.00 0.02 -0.08 -0.00 8 1 0.01 -0.29 -0.00 0.40 0.57 0.00 0.25 0.59 -0.00 9 1 -0.01 0.29 -0.00 -0.40 -0.57 0.00 0.25 0.59 0.00 10 1 -0.14 0.10 -0.07 -0.04 -0.03 -0.04 -0.12 0.13 -0.05 11 1 -0.08 -0.54 0.00 -0.01 0.00 0.00 0.02 -0.08 0.00 12 1 -0.14 0.10 0.07 -0.04 -0.03 0.04 -0.12 0.13 0.05 16 17 18 BU AG AU Frequencies -- 1407.2606 1409.9937 1469.3144 Red. masses -- 1.2680 1.2456 1.0432 Frc consts -- 1.4795 1.4591 1.3269 IR Inten -- 5.2780 0.0000 23.2296 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.11 0.00 -0.00 0.10 0.00 0.00 -0.00 -0.04 2 6 0.01 0.02 0.00 0.01 -0.02 0.00 0.00 -0.00 -0.01 3 6 0.01 0.02 -0.00 -0.01 0.02 0.00 -0.00 0.00 -0.01 4 6 -0.01 -0.11 -0.00 0.00 -0.10 0.00 -0.00 0.00 -0.04 5 1 -0.03 0.37 0.19 -0.06 0.38 0.17 0.26 -0.22 0.03 6 1 -0.03 0.37 -0.19 -0.06 0.38 -0.17 -0.26 0.22 0.03 7 1 0.16 0.35 0.00 0.16 0.33 -0.00 -0.00 -0.00 0.50 8 1 -0.03 -0.05 0.00 -0.04 -0.02 -0.00 -0.00 -0.00 0.04 9 1 -0.03 -0.05 -0.00 0.04 0.02 -0.00 0.00 0.00 0.04 10 1 -0.03 0.37 0.19 0.06 -0.38 -0.17 0.26 -0.22 0.03 11 1 0.16 0.35 -0.00 -0.16 -0.33 -0.00 0.00 0.00 0.50 12 1 -0.03 0.37 -0.19 0.06 -0.38 0.17 -0.26 0.22 0.03 19 20 21 BG AG BU Frequencies -- 1469.7129 1478.7900 1487.0479 Red. masses -- 1.0445 1.0603 1.0448 Frc consts -- 1.3293 1.3662 1.3612 IR Inten -- 0.0000 0.0000 30.5261 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.04 0.04 -0.01 0.00 -0.03 0.02 -0.00 2 6 -0.00 -0.00 0.01 -0.01 -0.03 0.00 -0.02 -0.01 -0.00 3 6 -0.00 -0.00 -0.01 0.01 0.03 0.00 -0.02 -0.01 0.00 4 6 -0.00 0.00 -0.04 -0.04 0.01 0.00 -0.03 0.02 0.00 5 1 0.27 -0.22 0.04 0.35 0.09 0.26 0.34 0.11 0.25 6 1 -0.27 0.22 0.04 0.35 0.09 -0.26 0.34 0.11 -0.25 7 1 -0.00 -0.00 0.51 -0.13 -0.27 -0.00 -0.14 -0.30 -0.00 8 1 0.00 0.00 0.02 -0.03 -0.06 -0.00 0.03 0.08 -0.00 9 1 0.00 0.00 -0.02 0.03 0.06 -0.00 0.03 0.08 0.00 10 1 -0.27 0.22 -0.04 -0.35 -0.09 -0.26 0.34 0.11 0.25 11 1 -0.00 -0.00 -0.51 0.13 0.27 -0.00 -0.14 -0.30 0.00 12 1 0.27 -0.22 -0.04 -0.35 -0.09 0.26 0.34 0.11 -0.25 22 23 24 AG BU AG Frequencies -- 1725.6059 3007.9664 3008.7002 Red. masses -- 5.4588 1.0368 1.0367 Frc consts -- 9.5770 5.5272 5.5290 IR Inten -- 0.0000 98.4765 0.0000 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.00 0.01 0.03 -0.00 -0.01 -0.03 0.00 2 6 0.31 0.32 -0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 3 6 -0.31 -0.32 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 4 6 0.03 0.05 -0.00 0.01 0.03 0.00 0.01 0.03 0.00 5 1 0.06 0.15 0.07 -0.21 -0.15 0.37 -0.21 -0.15 0.37 6 1 0.06 0.15 -0.07 -0.21 -0.15 -0.37 -0.21 -0.15 -0.37 7 1 -0.06 -0.16 0.00 0.29 -0.11 -0.00 0.28 -0.10 -0.00 8 1 0.01 0.45 -0.00 0.01 0.00 -0.00 0.03 -0.01 0.00 9 1 -0.01 -0.45 -0.00 0.01 0.00 0.00 -0.03 0.01 0.00 10 1 -0.06 -0.15 -0.07 -0.21 -0.15 0.37 0.21 0.15 -0.37 11 1 0.06 0.16 0.00 0.29 -0.11 0.00 -0.28 0.10 -0.00 12 1 -0.06 -0.15 0.07 -0.21 -0.15 -0.37 0.21 0.15 0.37 25 26 27 AU BG BU Frequencies -- 3047.3097 3048.0611 3081.9376 Red. masses -- 1.0994 1.0995 1.0986 Frc consts -- 6.0153 6.0187 6.1479 IR Inten -- 63.1518 0.0000 33.8192 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.06 0.00 0.00 0.06 -0.06 0.01 0.00 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.02 -0.01 -0.00 3 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.02 -0.01 0.00 4 6 0.00 0.00 -0.06 0.00 0.00 -0.06 -0.06 0.01 -0.00 5 1 -0.24 -0.18 0.39 -0.24 -0.18 0.39 0.09 0.07 -0.17 6 1 0.24 0.18 0.39 0.24 0.18 0.39 0.09 0.07 0.17 7 1 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.56 -0.22 0.00 8 1 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.20 0.10 -0.00 9 1 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.20 0.10 0.00 10 1 -0.24 -0.18 0.39 0.24 0.18 -0.39 0.09 0.07 -0.17 11 1 0.00 -0.00 -0.01 -0.00 0.00 0.01 0.56 -0.22 -0.00 12 1 0.24 0.18 0.39 -0.24 -0.18 -0.39 0.09 0.07 0.17 28 29 30 AG AG BU Frequencies -- 3082.9232 3103.6660 3111.3996 Red. masses -- 1.0976 1.0924 1.0875 Frc consts -- 6.1463 6.1998 6.2026 IR Inten -- 0.0000 0.0000 111.2627 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 -0.00 0.02 -0.00 -0.00 -0.02 0.00 0.00 2 6 -0.02 0.01 0.00 0.05 -0.02 -0.00 -0.05 0.03 -0.00 3 6 0.02 -0.01 0.00 -0.05 0.02 -0.00 -0.05 0.03 0.00 4 6 -0.06 0.01 -0.00 -0.02 0.00 -0.00 -0.02 0.00 -0.00 5 1 0.08 0.07 -0.16 0.04 0.04 -0.07 0.03 0.03 -0.06 6 1 0.08 0.07 0.16 0.04 0.04 0.07 0.03 0.03 0.06 7 1 0.56 -0.22 0.00 0.19 -0.07 -0.00 0.19 -0.08 -0.00 8 1 -0.22 0.10 -0.00 0.59 -0.29 -0.00 0.60 -0.29 -0.00 9 1 0.22 -0.10 -0.00 -0.59 0.29 -0.00 0.60 -0.29 0.00 10 1 -0.08 -0.07 0.16 -0.04 -0.04 0.07 0.03 0.03 -0.06 11 1 -0.56 0.22 0.00 -0.19 0.07 -0.00 0.19 -0.08 0.00 12 1 -0.08 -0.07 -0.16 -0.04 -0.04 -0.07 0.03 0.03 0.06 ------------------- - 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 6 and mass 12.00000 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 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Molecular mass: 56.06260 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 51.601995 485.273605 514.707670 X 0.320725 0.947172 0.000000 Y 0.947172 -0.320725 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 1.67850 0.17848 0.16828 Rotational constants (GHZ): 34.97425 3.71902 3.50634 Zero-point vibrational energy 281335.1 (Joules/Mol) 67.24071 (Kcal/Mol) Warning -- explicit consideration of 5 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 259.21 335.68 352.31 406.84 719.88 (Kelvin) 1098.70 1255.35 1419.21 1430.36 1535.75 1538.46 1540.86 1675.72 1916.08 1918.84 2024.73 2028.67 2114.02 2114.59 2127.65 2139.53 2482.76 4327.79 4328.85 4384.40 4385.48 4434.22 4435.64 4465.48 4476.61 Zero-point correction= 0.107155 (Hartree/Particle) Thermal correction to Energy= 0.112637 Thermal correction to Enthalpy= 0.113581 Thermal correction to Gibbs Free Energy= 0.080419 Sum of electronic and zero-point Energies= -157.172589 Sum of electronic and thermal Energies= -157.167107 Sum of electronic and thermal Enthalpies= -157.166163 Sum of electronic and thermal Free Energies= -157.199325 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 70.681 18.354 69.795 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 37.993 Rotational 0.889 2.981 22.693 Vibrational 68.904 12.393 9.110 Vibration 1 0.629 1.867 2.327 Vibration 2 0.654 1.790 1.853 Vibration 3 0.660 1.771 1.767 Vibration 4 0.682 1.706 1.517 Vibration 5 0.856 1.249 0.657 Q Log10(Q) Ln(Q) Total Bot 0.102243D-36 -36.990366 -85.173466 Total V=0 0.198343D+13 12.297417 28.315849 Vib (Bot) 0.304963D-48 -48.515753 -111.711649 Vib (Bot) 1 0.111480D+01 0.047197 0.108676 Vib (Bot) 2 0.842968D+00 -0.074189 -0.170826 Vib (Bot) 3 0.798962D+00 -0.097474 -0.224442 Vib (Bot) 4 0.678937D+00 -0.168171 -0.387227 Vib (Bot) 5 0.328381D+00 -0.483622 -1.113581 Vib (V=0) 0.591603D+01 0.772031 1.777666 Vib (V=0) 1 0.172179D+01 0.235981 0.543367 Vib (V=0) 2 0.148010D+01 0.170291 0.392109 Vib (V=0) 3 0.144252D+01 0.159121 0.366390 Vib (V=0) 4 0.134318D+01 0.128135 0.295041 Vib (V=0) 5 0.109819D+01 0.040678 0.093665 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.164992D+08 7.217464 16.618824 Rotational 0.203199D+05 4.307923 9.919358 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000033135 0.000000000 -0.000001163 2 6 -0.000005260 -0.000000000 0.000012270 3 6 0.000005260 0.000000000 -0.000012270 4 6 -0.000033135 -0.000000000 0.000001163 5 1 0.000025134 0.000030680 0.000008297 6 1 0.000025134 -0.000030680 0.000008297 7 1 -0.000022108 -0.000000000 -0.000011976 8 1 -0.000008982 -0.000000000 0.000007131 9 1 0.000008982 0.000000000 -0.000007131 10 1 -0.000025134 -0.000030680 -0.000008297 11 1 0.000022108 0.000000000 0.000011976 12 1 -0.000025134 0.000030680 -0.000008297 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033135 RMS 0.000017200 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000038349 RMS 0.000013703 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 --- 0.00234 0.00241 0.01685 0.02081 0.03105 Eigenvalues --- 0.05549 0.05693 0.05696 0.05738 0.10997 Eigenvalues --- 0.11631 0.12009 0.12180 0.13347 0.13865 Eigenvalues --- 0.14604 0.14737 0.17620 0.18340 0.30514 Eigenvalues --- 0.31186 0.32353 0.32386 0.33052 0.33215 Eigenvalues --- 0.33981 0.34190 0.34248 0.34496 0.60996 Angle between quadratic step and forces= 27.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014729 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.06D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83443 0.00000 0.00000 0.00000 0.00000 2.83443 R2 2.06913 -0.00001 0.00000 -0.00001 -0.00001 2.06912 R3 2.06364 0.00001 0.00000 0.00002 0.00002 2.06366 R4 2.06913 -0.00001 0.00000 -0.00001 -0.00001 2.06912 R5 2.51497 -0.00000 0.00000 -0.00000 -0.00000 2.51496 R6 2.05866 -0.00001 0.00000 -0.00003 -0.00003 2.05862 R7 2.83443 0.00000 0.00000 0.00000 0.00000 2.83443 R8 2.05866 -0.00001 0.00000 -0.00003 -0.00003 2.05862 R9 2.06913 -0.00001 0.00000 -0.00001 -0.00001 2.06912 R10 2.06913 -0.00001 0.00000 -0.00001 -0.00001 2.06912 R11 2.06364 0.00001 0.00000 0.00002 0.00002 2.06366 A1 1.94031 0.00001 0.00000 0.00004 0.00004 1.94035 A2 1.94634 -0.00002 0.00000 -0.00004 -0.00004 1.94630 A3 1.94031 0.00001 0.00000 0.00004 0.00004 1.94035 A4 1.88716 0.00002 0.00000 0.00022 0.00022 1.88739 A5 1.85919 -0.00004 0.00000 -0.00049 -0.00049 1.85870 A6 1.88716 0.00002 0.00000 0.00022 0.00022 1.88739 A7 2.18721 -0.00000 0.00000 -0.00003 -0.00003 2.18718 A8 2.02671 -0.00000 0.00000 0.00001 0.00001 2.02672 A9 2.06927 0.00000 0.00000 0.00002 0.00002 2.06929 A10 2.18721 -0.00000 0.00000 -0.00003 -0.00003 2.18718 A11 2.06927 0.00000 0.00000 0.00002 0.00002 2.06929 A12 2.02671 -0.00000 0.00000 0.00001 0.00001 2.02672 A13 1.94031 0.00001 0.00000 0.00004 0.00004 1.94035 A14 1.94031 0.00001 0.00000 0.00004 0.00004 1.94035 A15 1.94634 -0.00002 0.00000 -0.00004 -0.00004 1.94630 A16 1.85919 -0.00004 0.00000 -0.00049 -0.00049 1.85870 A17 1.88716 0.00002 0.00000 0.00022 0.00022 1.88739 A18 1.88716 0.00002 0.00000 0.00022 0.00022 1.88739 D1 -2.10753 -0.00002 0.00000 -0.00028 -0.00028 -2.10781 D2 1.03407 -0.00002 0.00000 -0.00028 -0.00028 1.03378 D3 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D4 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D5 2.10753 0.00002 0.00000 0.00028 0.00028 2.10781 D6 -1.03407 0.00002 0.00000 0.00028 0.00028 -1.03378 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 D11 2.10753 0.00002 0.00000 0.00028 0.00028 2.10781 D12 -2.10753 -0.00002 0.00000 -0.00028 -0.00028 -2.10781 D13 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D14 -1.03407 0.00002 0.00000 0.00028 0.00028 -1.03378 D15 1.03407 -0.00002 0.00000 -0.00028 -0.00028 1.03378 D16 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000315 0.001800 YES RMS Displacement 0.000147 0.001200 YES Predicted change in Energy=-4.724829D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4999 -DE/DX = 0.0 ! ! R2 R(1,10) 1.0949 -DE/DX = 0.0 ! ! R3 R(1,11) 1.092 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0949 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3309 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0894 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4999 -DE/DX = 0.0 ! ! R8 R(3,8) 1.0894 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0949 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0949 -DE/DX = 0.0 ! ! R11 R(4,7) 1.092 -DE/DX = 0.0 ! ! A1 A(2,1,10) 111.1717 -DE/DX = 0.0 ! ! A2 A(2,1,11) 111.5172 -DE/DX = 0.0 ! ! A3 A(2,1,12) 111.1717 -DE/DX = 0.0 ! ! A4 A(10,1,11) 108.1265 -DE/DX = 0.0 ! ! A5 A(10,1,12) 106.5239 -DE/DX = 0.0 ! ! A6 A(11,1,12) 108.1265 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.3179 -DE/DX = 0.0 ! ! A8 A(1,2,9) 116.1218 -DE/DX = 0.0 ! ! A9 A(3,2,9) 118.5603 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.3179 -DE/DX = 0.0 ! ! A11 A(2,3,8) 118.5603 -DE/DX = 0.0 ! ! A12 A(4,3,8) 116.1218 -DE/DX = 0.0 ! ! A13 A(3,4,5) 111.1717 -DE/DX = 0.0 ! ! A14 A(3,4,6) 111.1717 -DE/DX = 0.0 ! ! A15 A(3,4,7) 111.5172 -DE/DX = 0.0 ! ! A16 A(5,4,6) 106.5239 -DE/DX = 0.0 ! ! A17 A(5,4,7) 108.1265 -DE/DX = 0.0 ! ! A18 A(6,4,7) 108.1265 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -120.7524 -DE/DX = 0.0 ! ! D2 D(10,1,2,9) 59.2476 -DE/DX = 0.0 ! ! D3 D(11,1,2,3) 0.0 -DE/DX = 0.0 ! ! D4 D(11,1,2,9) 180.0 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) 120.7524 -DE/DX = 0.0 ! ! D6 D(12,1,2,9) -59.2476 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D8 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D9 D(9,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(9,2,3,8) 180.0 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 120.7524 -DE/DX = 0.0 ! ! D12 D(2,3,4,6) -120.7524 -DE/DX = 0.0 ! ! D13 D(2,3,4,7) 0.0 -DE/DX = 0.0 ! ! D14 D(8,3,4,5) -59.2476 -DE/DX = 0.0 ! ! D15 D(8,3,4,6) 59.2476 -DE/DX = 0.0 ! ! D16 D(8,3,4,7) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Dipole is zero, so no output in dipole orientation. ---------------------------------------------------------------------- Electric dipole moment (input orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.000000D+00 0.000000D+00 0.000000D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.000000D+00 0.000000D+00 0.000000D+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 0.652506D+02 0.966915D+01 0.107584D+02 aniso 0.316910D+02 0.469612D+01 0.522514D+01 xx 0.683006D+02 0.101211D+02 0.112612D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.512356D+02 0.759233D+01 0.844760D+01 zx 0.131070D+02 0.194226D+01 0.216105D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.762158D+02 0.112940D+02 0.125663D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C4H8\ESSELMAN\19-May-20 25\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2 d,p) Freq\\C4H8 trans-2-butene C2h (EtOH)\\0,1\C,0.,0.,0.\C,0.,0.,1.49 9913809\C,1.0859270379,0.0000000001,2.2693012063\C,1.0859270379,0.,3.7 692150153\H,1.6080092352,-0.8774576113,4.1646661116\H,1.608009235,0.87 74576114,4.1646661117\H,0.0700025453,-0.0000000001,4.1697515596\H,2.06 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WISDOM IS KNOWING WHAT TO DO, SKILL IS KNOWING HOW TO DO IT, AND VIRTUE IS NOT DOING IT. Job cpu time: 0 days 0 hours 5 minutes 1.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 19.5 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Mon May 19 18:25:40 2025.