Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262157/Gau-5830.inp" -scrdir="/scratch/webmo-1704971/262157/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 5831. 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 22-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=Water) temperature=3 68.0 ---------------------------------------------------------------------- 1/18=20,19=15,26=3,38=1,112=368000/1,3; 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=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,70=2205,71=1,72=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5,53=1/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- C5H10 trans 2-pentene C1 (H2O,95C) ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 2 A8 1 D7 0 H 2 B10 1 A9 3 D8 0 H 2 B11 1 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.53544 B2 1.50144 B3 1.32971 B4 1.49926 B5 1.09498 B6 1.09493 B7 1.0919 B8 1.08931 B9 1.09028 B10 1.09701 B11 1.09409 B12 1.09272 B13 1.09335 B14 1.09245 A1 112.99313 A2 125.49036 A3 125.39124 A4 111.20473 A5 111.20958 A6 111.49434 A7 116.10976 A8 115.88704 A9 108.63171 A10 109.83243 A11 111.0895 A12 111.12728 A13 110.95642 D1 -120.00006 D2 179.71906 D3 120.35716 D4 -120.9883 D5 -0.30094 D6 -59.46711 D7 59.37908 D8 121.35792 D9 -122.587 D10 -177.97958 D11 -58.06124 D12 61.68606 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5354 estimate D2E/DX2 ! ! R2 R(1,13) 1.0927 estimate D2E/DX2 ! ! R3 R(1,14) 1.0934 estimate D2E/DX2 ! ! R4 R(1,15) 1.0925 estimate D2E/DX2 ! ! R5 R(2,3) 1.5014 estimate D2E/DX2 ! ! R6 R(2,11) 1.097 estimate D2E/DX2 ! ! R7 R(2,12) 1.0941 estimate D2E/DX2 ! ! R8 R(3,4) 1.3297 estimate D2E/DX2 ! ! R9 R(3,10) 1.0903 estimate D2E/DX2 ! ! R10 R(4,5) 1.4993 estimate D2E/DX2 ! ! R11 R(4,9) 1.0893 estimate D2E/DX2 ! ! R12 R(5,6) 1.095 estimate D2E/DX2 ! ! R13 R(5,7) 1.0949 estimate D2E/DX2 ! ! R14 R(5,8) 1.0919 estimate D2E/DX2 ! ! A1 A(2,1,13) 111.0895 estimate D2E/DX2 ! ! A2 A(2,1,14) 111.1273 estimate D2E/DX2 ! ! A3 A(2,1,15) 110.9564 estimate D2E/DX2 ! ! A4 A(13,1,14) 107.7209 estimate D2E/DX2 ! ! A5 A(13,1,15) 108.1408 estimate D2E/DX2 ! ! A6 A(14,1,15) 107.6556 estimate D2E/DX2 ! ! A7 A(1,2,3) 112.9931 estimate D2E/DX2 ! ! A8 A(1,2,11) 108.6317 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.8324 estimate D2E/DX2 ! ! A10 A(3,2,11) 109.2164 estimate D2E/DX2 ! ! A11 A(3,2,12) 109.5031 estimate D2E/DX2 ! ! A12 A(11,2,12) 106.4476 estimate D2E/DX2 ! ! A13 A(2,3,4) 125.4904 estimate D2E/DX2 ! ! A14 A(2,3,10) 115.887 estimate D2E/DX2 ! ! A15 A(4,3,10) 118.6198 estimate D2E/DX2 ! ! A16 A(3,4,5) 125.3912 estimate D2E/DX2 ! ! A17 A(3,4,9) 118.4988 estimate D2E/DX2 ! ! A18 A(5,4,9) 116.1098 estimate D2E/DX2 ! ! A19 A(4,5,6) 111.2047 estimate D2E/DX2 ! ! A20 A(4,5,7) 111.2096 estimate D2E/DX2 ! ! A21 A(4,5,8) 111.4943 estimate D2E/DX2 ! ! A22 A(6,5,7) 106.6139 estimate D2E/DX2 ! ! A23 A(6,5,8) 108.047 estimate D2E/DX2 ! ! A24 A(7,5,8) 108.0674 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -177.9796 estimate D2E/DX2 ! ! D2 D(13,1,2,11) -56.6217 estimate D2E/DX2 ! ! D3 D(13,1,2,12) 59.4334 estimate D2E/DX2 ! ! D4 D(14,1,2,3) -58.0612 estimate D2E/DX2 ! ! D5 D(14,1,2,11) 63.2967 estimate D2E/DX2 ! ! D6 D(14,1,2,12) 179.3518 estimate D2E/DX2 ! ! D7 D(15,1,2,3) 61.6861 estimate D2E/DX2 ! ! D8 D(15,1,2,11) -176.956 estimate D2E/DX2 ! ! D9 D(15,1,2,12) -60.9009 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -120.0001 estimate D2E/DX2 ! ! D11 D(1,2,3,10) 59.3791 estimate D2E/DX2 ! ! D12 D(11,2,3,4) 118.9731 estimate D2E/DX2 ! ! D13 D(11,2,3,10) -61.6478 estimate D2E/DX2 ! ! D14 D(12,2,3,4) 2.7704 estimate D2E/DX2 ! ! D15 D(12,2,3,10) -177.8504 estimate D2E/DX2 ! ! D16 D(2,3,4,5) 179.7191 estimate D2E/DX2 ! ! D17 D(2,3,4,9) -0.4605 estimate D2E/DX2 ! ! D18 D(10,3,4,5) 0.3554 estimate D2E/DX2 ! ! D19 D(10,3,4,9) -179.8242 estimate D2E/DX2 ! ! D20 D(3,4,5,6) 120.3572 estimate D2E/DX2 ! ! D21 D(3,4,5,7) -120.9883 estimate D2E/DX2 ! ! D22 D(3,4,5,8) -0.3009 estimate D2E/DX2 ! ! D23 D(9,4,5,6) -59.4671 estimate D2E/DX2 ! ! D24 D(9,4,5,7) 59.1874 estimate D2E/DX2 ! ! D25 D(9,4,5,8) 179.8748 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= 73 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 1.535438 3 6 0 1.382153 0.000000 2.121932 4 6 0 1.881349 -0.937618 2.921813 5 6 0 3.264015 -0.938376 3.501482 6 1 0 3.234576 -0.942037 4.596064 7 1 0 3.819345 -1.832661 3.200247 8 1 0 3.832544 -0.062869 3.181309 9 1 0 1.247812 -1.781575 3.191946 10 1 0 2.015508 0.844099 1.847952 11 1 0 -0.540948 0.887681 1.885916 12 1 0 -0.554305 -0.867176 1.906631 13 1 0 -1.018896 0.035944 -0.393189 14 1 0 0.539518 0.865467 -0.394089 15 1 0 0.483879 -0.898138 -0.390725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535438 0.000000 3 C 2.532379 1.501440 0.000000 4 C 3.599388 2.518062 1.329712 0.000000 5 C 4.877983 3.924242 2.514978 1.499261 0.000000 6 H 5.698572 4.551631 3.231135 2.152757 1.094984 7 H 5.309202 4.551662 3.234395 2.152779 1.094934 8 H 4.981273 4.171479 2.670327 2.153993 1.091900 9 H 3.862585 2.734056 2.082544 1.089314 2.207233 10 H 2.861766 2.207361 1.090278 2.084632 2.733157 11 H 2.153435 1.097013 2.131197 3.205046 4.519102 12 H 2.166677 1.094089 2.132655 2.639691 4.138622 13 H 1.092721 2.181524 3.477379 4.510929 5.870357 14 H 1.093352 2.182473 2.790954 4.005849 5.084506 15 H 1.092455 2.179655 2.815492 3.595467 4.783310 6 7 8 9 10 6 H 0.000000 7 H 1.755982 0.000000 8 H 1.769755 1.769942 0.000000 9 H 2.573637 2.572054 3.104014 0.000000 10 H 3.496932 3.499653 2.429414 3.047925 0.000000 11 H 4.994733 5.304704 4.659295 3.468473 2.557110 12 H 4.646964 4.662019 4.638552 2.394950 3.088016 13 H 6.628810 6.309758 6.026880 4.614600 3.857906 14 H 5.952481 5.563848 4.948666 4.513109 2.684353 15 H 5.695290 4.989363 4.966957 3.768234 3.223810 11 12 13 14 15 11 H 0.000000 12 H 1.755030 0.000000 13 H 2.479559 2.514089 0.000000 14 H 2.523157 3.080878 1.765436 0.000000 15 H 3.069612 2.521235 1.769421 1.764485 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.340017 -0.456377 0.271099 2 6 0 -1.296849 0.557500 -0.220251 3 6 0 0.066554 -0.044767 -0.401163 4 6 0 1.170280 0.338608 0.233617 5 6 0 2.529576 -0.268361 0.055609 6 1 0 3.253503 0.476318 -0.291340 7 1 0 2.914612 -0.662086 1.001975 8 1 0 2.511216 -1.085320 -0.668606 9 1 0 1.102132 1.161914 0.943637 10 1 0 0.131929 -0.870515 -1.110087 11 1 0 -1.636898 0.974942 -1.176047 12 1 0 -1.235778 1.396076 0.479815 13 1 0 -3.326603 0.005312 0.357878 14 1 0 -2.426581 -1.299098 -0.420093 15 1 0 -2.064792 -0.857166 1.249402 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3619138 2.0819601 2.0249382 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.6254110944 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.340017 -0.456377 0.271099 2 C 2 1.9255 1.100 -1.296849 0.557500 -0.220251 3 C 3 1.9255 1.100 0.066554 -0.044767 -0.401163 4 C 4 1.9255 1.100 1.170280 0.338608 0.233617 5 C 5 1.9255 1.100 2.529576 -0.268361 0.055609 6 H 6 1.4430 1.100 3.253503 0.476318 -0.291340 7 H 7 1.4430 1.100 2.914612 -0.662086 1.001975 8 H 8 1.4430 1.100 2.511216 -1.085320 -0.668606 9 H 9 1.4430 1.100 1.102132 1.161914 0.943637 10 H 10 1.4430 1.100 0.131929 -0.870515 -1.110087 11 H 11 1.4430 1.100 -1.636898 0.974942 -1.176047 12 H 12 1.4430 1.100 -1.235778 1.396076 0.479815 13 H 13 1.4430 1.100 -3.326603 0.005312 0.357878 14 H 14 1.4430 1.100 -2.426581 -1.299098 -0.420093 15 H 15 1.4430 1.100 -2.064792 -0.857166 1.249402 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 2.62D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 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. 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= 4516587. Iteration 1 A*A^-1 deviation from unit magnitude is 3.33D-15 for 77. Iteration 1 A*A^-1 deviation from orthogonality is 2.04D-15 for 1094 113. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 361. Iteration 1 A^-1*A deviation from orthogonality is 1.66D-15 for 1121 742. Error on total polarization charges = 0.01424 SCF Done: E(RB3LYP) = -196.604778619 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (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) (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 -- -10.16806 -10.16696 -10.16369 -10.16237 -10.15785 Alpha occ. eigenvalues -- -0.80755 -0.75537 -0.68267 -0.60901 -0.54929 Alpha occ. eigenvalues -- -0.45665 -0.45610 -0.41751 -0.40977 -0.39849 Alpha occ. eigenvalues -- -0.37199 -0.36065 -0.34168 -0.33325 -0.24947 Alpha virt. eigenvalues -- 0.00439 0.01254 0.02265 0.02839 0.03512 Alpha virt. eigenvalues -- 0.04762 0.05764 0.06341 0.07445 0.07879 Alpha virt. eigenvalues -- 0.08182 0.09065 0.09582 0.10350 0.11195 Alpha virt. eigenvalues -- 0.13418 0.13759 0.14949 0.15826 0.17219 Alpha virt. eigenvalues -- 0.18355 0.19008 0.19862 0.20938 0.21824 Alpha virt. eigenvalues -- 0.22472 0.22541 0.23774 0.24559 0.25169 Alpha virt. eigenvalues -- 0.25765 0.27691 0.30909 0.32204 0.39605 Alpha virt. eigenvalues -- 0.40509 0.41603 0.42023 0.42818 0.44767 Alpha virt. eigenvalues -- 0.46752 0.48850 0.51758 0.52472 0.53580 Alpha virt. eigenvalues -- 0.54890 0.56369 0.57968 0.59660 0.61043 Alpha virt. eigenvalues -- 0.61095 0.62170 0.62689 0.63816 0.65527 Alpha virt. eigenvalues -- 0.65945 0.68369 0.71207 0.71980 0.73097 Alpha virt. eigenvalues -- 0.73885 0.76455 0.78617 0.79315 0.79960 Alpha virt. eigenvalues -- 0.84046 0.86408 0.89931 0.90963 0.93693 Alpha virt. eigenvalues -- 0.95864 0.98790 1.04692 1.06335 1.08965 Alpha virt. eigenvalues -- 1.11630 1.15200 1.19627 1.21850 1.22626 Alpha virt. eigenvalues -- 1.25247 1.26766 1.29694 1.31576 1.33977 Alpha virt. eigenvalues -- 1.38811 1.44613 1.46629 1.47418 1.49637 Alpha virt. eigenvalues -- 1.53605 1.59264 1.68780 1.71662 1.74958 Alpha virt. eigenvalues -- 1.76942 1.79801 1.82543 1.88141 1.90801 Alpha virt. eigenvalues -- 1.96114 2.05195 2.08312 2.14335 2.17752 Alpha virt. eigenvalues -- 2.18485 2.19618 2.22291 2.25664 2.29276 Alpha virt. eigenvalues -- 2.31798 2.33860 2.35323 2.35693 2.37639 Alpha virt. eigenvalues -- 2.42385 2.45182 2.49173 2.51987 2.57629 Alpha virt. eigenvalues -- 2.60655 2.64497 2.67259 2.67918 2.73337 Alpha virt. eigenvalues -- 2.75266 2.77899 2.82811 2.83129 2.85071 Alpha virt. eigenvalues -- 2.92303 3.00615 3.03170 3.15870 3.17452 Alpha virt. eigenvalues -- 3.19769 3.20909 3.23910 3.25065 3.27137 Alpha virt. eigenvalues -- 3.28886 3.34780 3.36767 3.38507 3.42401 Alpha virt. eigenvalues -- 3.44635 3.45744 3.47078 3.48126 3.53235 Alpha virt. eigenvalues -- 3.55966 3.57792 3.59227 3.64043 3.66737 Alpha virt. eigenvalues -- 3.72674 3.76573 3.78480 3.85075 3.88316 Alpha virt. eigenvalues -- 4.01039 4.21366 4.22613 4.23856 4.26606 Alpha virt. eigenvalues -- 4.30944 4.39691 4.44330 4.51257 4.93168 Alpha virt. eigenvalues -- 23.74507 23.92649 24.00242 24.02222 24.22256 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091180 0.202177 -0.038216 0.011326 0.001202 -0.000757 2 C 0.202177 5.119712 0.174664 0.031864 -0.035924 0.000068 3 C -0.038216 0.174664 5.022644 0.602022 0.015227 -0.017650 4 C 0.011326 0.031864 0.602022 4.902019 0.197497 -0.022409 5 C 0.001202 -0.035924 0.015227 0.197497 5.144918 0.404181 6 H -0.000757 0.000068 -0.017650 -0.022409 0.404181 0.577095 7 H 0.001005 0.000740 -0.013982 -0.026796 0.402752 -0.037156 8 H 0.001153 -0.001842 0.009585 -0.086766 0.442719 -0.028154 9 H 0.003494 -0.024919 -0.047942 0.398042 -0.020322 -0.002721 10 H 0.005130 -0.046512 0.387056 -0.035125 -0.004543 -0.000185 11 H -0.069519 0.457741 -0.049666 -0.007016 -0.001121 0.000138 12 H -0.014643 0.423019 -0.094732 0.016727 0.003181 -0.000031 13 H 0.392393 -0.036863 0.028436 -0.005016 0.000084 0.000001 14 H 0.440688 -0.051090 -0.021611 0.005285 -0.000884 0.000001 15 H 0.417086 -0.035904 -0.010908 0.002723 0.000329 0.000009 7 8 9 10 11 12 1 C 0.001005 0.001153 0.003494 0.005130 -0.069519 -0.014643 2 C 0.000740 -0.001842 -0.024919 -0.046512 0.457741 0.423019 3 C -0.013982 0.009585 -0.047942 0.387056 -0.049666 -0.094732 4 C -0.026796 -0.086766 0.398042 -0.035125 -0.007016 0.016727 5 C 0.402752 0.442719 -0.020322 -0.004543 -0.001121 0.003181 6 H -0.037156 -0.028154 -0.002721 -0.000185 0.000138 -0.000031 7 H 0.576245 -0.028343 -0.002331 0.000211 -0.000047 -0.000012 8 H -0.028343 0.561616 0.006364 0.006570 -0.000011 0.000060 9 H -0.002331 0.006364 0.589172 0.008547 0.000122 0.007172 10 H 0.000211 0.006570 0.008547 0.590405 -0.003783 0.007296 11 H -0.000047 -0.000011 0.000122 -0.003783 0.605390 -0.039691 12 H -0.000012 0.000060 0.007172 0.007296 -0.039691 0.599719 13 H -0.000003 0.000001 -0.000053 -0.000421 -0.004975 -0.005309 14 H -0.000002 -0.000002 0.000062 0.003192 -0.005901 0.007265 15 H -0.000018 -0.000006 0.000085 0.000128 0.007922 -0.006574 13 14 15 1 C 0.392393 0.440688 0.417086 2 C -0.036863 -0.051090 -0.035904 3 C 0.028436 -0.021611 -0.010908 4 C -0.005016 0.005285 0.002723 5 C 0.000084 -0.000884 0.000329 6 H 0.000001 0.000001 0.000009 7 H -0.000003 -0.000002 -0.000018 8 H 0.000001 -0.000002 -0.000006 9 H -0.000053 0.000062 0.000085 10 H -0.000421 0.003192 0.000128 11 H -0.004975 -0.005901 0.007922 12 H -0.005309 0.007265 -0.006574 13 H 0.572210 -0.029208 -0.028520 14 H -0.029208 0.567348 -0.033595 15 H -0.028520 -0.033595 0.570300 Mulliken charges: 1 1 C -0.443700 2 C -0.176931 3 C 0.055072 4 C 0.015623 5 C -0.549298 6 H 0.127570 7 H 0.127737 8 H 0.117057 9 H 0.085228 10 H 0.082032 11 H 0.110417 12 H 0.096554 13 H 0.117242 14 H 0.118453 15 H 0.116943 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.091061 2 C 0.030040 3 C 0.137105 4 C 0.100851 5 C -0.176935 Electronic spatial extent (au): = 661.1513 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0105 Y= 0.0549 Z= 0.0077 Tot= 0.0565 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2607 YY= -33.9394 ZZ= -33.7837 XY= -0.4170 XZ= 0.8462 YZ= 1.4188 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0672 YY= -0.6115 ZZ= -0.4558 XY= -0.4170 XZ= 0.8462 YZ= 1.4188 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.6814 YYY= 0.1969 ZZZ= 0.3937 XYY= 0.3659 XXY= 1.8770 XXZ= 0.2349 XZZ= -0.1663 YZZ= -0.5873 YYZ= 0.0231 XYZ= 0.3547 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -746.3922 YYYY= -106.6145 ZZZZ= -82.4852 XXXY= -2.4626 XXXZ= 2.9025 YYYX= -0.5777 YYYZ= 4.3014 ZZZX= 3.2736 ZZZY= 1.0779 XXYY= -142.5449 XXZZ= -138.2043 YYZZ= -29.2099 XXYZ= 0.5303 YYXZ= 0.8751 ZZXY= -1.4653 N-N= 1.686254110944D+02 E-N=-7.921134853577D+02 KE= 1.956206401485D+02 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000044040 0.000381380 -0.000137005 2 6 -0.000566979 -0.000136754 0.000153174 3 6 -0.000159382 0.001140393 -0.000802869 4 6 0.000178688 -0.001096605 0.000806318 5 6 0.000489277 0.000222059 0.000068659 6 1 -0.000011735 -0.000230460 -0.000035510 7 1 -0.000116817 -0.000088420 0.000183014 8 1 0.000026797 0.000130418 -0.000067844 9 1 -0.000002071 -0.000145935 0.000057308 10 1 0.000022074 0.000139128 -0.000079676 11 1 0.000114727 0.000080102 -0.000252371 12 1 0.000008238 -0.000090084 -0.000081571 13 1 0.000002601 -0.000107466 0.000134446 14 1 0.000026077 0.000096380 0.000140152 15 1 -0.000055535 -0.000294136 -0.000086226 ------------------------------------------------------------------- Cartesian Forces: Max 0.001140393 RMS 0.000337154 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001672060 RMS 0.000242112 Search for a local minimum. Step number 1 out of a maximum of 73 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 --- 0.00297 0.00747 0.00776 0.01683 0.01696 Eigenvalues --- 0.03019 0.04045 0.05407 0.05457 0.05476 Eigenvalues --- 0.07124 0.07239 0.09459 0.12900 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21943 0.22000 0.22000 Eigenvalues --- 0.28927 0.32227 0.32455 0.34015 0.34243 Eigenvalues --- 0.34249 0.34344 0.34428 0.34500 0.34530 Eigenvalues --- 0.34594 0.34780 0.34892 0.59574 RFO step: Lambda=-1.12438482D-05 EMin= 2.97166333D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00247838 RMS(Int)= 0.00000412 Iteration 2 RMS(Cart)= 0.00000429 RMS(Int)= 0.00000049 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90156 -0.00005 0.00000 -0.00017 -0.00017 2.90139 R2 2.06494 -0.00005 0.00000 -0.00016 -0.00016 2.06479 R3 2.06614 0.00004 0.00000 0.00011 0.00011 2.06625 R4 2.06444 0.00025 0.00000 0.00072 0.00072 2.06516 R5 2.83731 0.00044 0.00000 0.00137 0.00137 2.83869 R6 2.07305 -0.00007 0.00000 -0.00021 -0.00021 2.07284 R7 2.06753 0.00004 0.00000 0.00012 0.00012 2.06764 R8 2.51279 0.00167 0.00000 0.00281 0.00281 2.51560 R9 2.06033 0.00014 0.00000 0.00040 0.00040 2.06073 R10 2.83319 0.00041 0.00000 0.00128 0.00128 2.83447 R11 2.05851 0.00013 0.00000 0.00037 0.00037 2.05887 R12 2.06922 -0.00003 0.00000 -0.00010 -0.00010 2.06912 R13 2.06913 -0.00004 0.00000 -0.00011 -0.00011 2.06901 R14 2.06339 0.00014 0.00000 0.00040 0.00040 2.06379 A1 1.93888 -0.00017 0.00000 -0.00148 -0.00148 1.93740 A2 1.93954 -0.00017 0.00000 -0.00070 -0.00070 1.93884 A3 1.93655 0.00006 0.00000 0.00040 0.00040 1.93696 A4 1.88009 0.00017 0.00000 0.00104 0.00103 1.88112 A5 1.88741 -0.00002 0.00000 -0.00084 -0.00084 1.88658 A6 1.87894 0.00014 0.00000 0.00168 0.00168 1.88062 A7 1.97210 0.00005 0.00000 -0.00010 -0.00010 1.97200 A8 1.89598 -0.00020 0.00000 -0.00239 -0.00239 1.89359 A9 1.91694 -0.00004 0.00000 0.00014 0.00014 1.91708 A10 1.90619 0.00003 0.00000 -0.00043 -0.00043 1.90575 A11 1.91119 0.00004 0.00000 0.00119 0.00119 1.91238 A12 1.85786 0.00012 0.00000 0.00168 0.00168 1.85954 A13 2.19022 -0.00002 0.00000 -0.00010 -0.00010 2.19012 A14 2.02261 -0.00007 0.00000 -0.00047 -0.00047 2.02214 A15 2.07031 0.00009 0.00000 0.00057 0.00057 2.07087 A16 2.18849 0.00002 0.00000 0.00009 0.00009 2.18858 A17 2.06819 0.00008 0.00000 0.00051 0.00051 2.06870 A18 2.02650 -0.00010 0.00000 -0.00059 -0.00059 2.02590 A19 1.94089 -0.00004 0.00000 -0.00054 -0.00054 1.94034 A20 1.94097 -0.00006 0.00000 -0.00067 -0.00067 1.94031 A21 1.94594 0.00001 0.00000 0.00065 0.00065 1.94659 A22 1.86076 -0.00014 0.00000 -0.00202 -0.00202 1.85874 A23 1.88578 0.00011 0.00000 0.00126 0.00126 1.88704 A24 1.88613 0.00012 0.00000 0.00130 0.00130 1.88744 D1 -3.10633 0.00003 0.00000 0.00450 0.00450 -3.10183 D2 -0.98823 -0.00005 0.00000 0.00220 0.00220 -0.98603 D3 1.03731 -0.00004 0.00000 0.00293 0.00293 1.04024 D4 -1.01336 0.00002 0.00000 0.00435 0.00435 -1.00901 D5 1.10474 -0.00005 0.00000 0.00206 0.00206 1.10680 D6 3.13028 -0.00004 0.00000 0.00279 0.00279 3.13307 D7 1.07662 0.00012 0.00000 0.00627 0.00627 1.08289 D8 -3.08847 0.00005 0.00000 0.00398 0.00398 -3.08449 D9 -1.06292 0.00006 0.00000 0.00471 0.00471 -1.05821 D10 -2.09440 -0.00007 0.00000 -0.00117 -0.00117 -2.09557 D11 1.03636 -0.00006 0.00000 -0.00074 -0.00074 1.03562 D12 2.07647 0.00013 0.00000 0.00224 0.00224 2.07871 D13 -1.07596 0.00014 0.00000 0.00267 0.00267 -1.07328 D14 0.04835 -0.00006 0.00000 -0.00020 -0.00020 0.04816 D15 -3.10408 -0.00005 0.00000 0.00024 0.00024 -3.10384 D16 3.13669 0.00001 0.00000 0.00046 0.00046 3.13715 D17 -0.00804 0.00002 0.00000 0.00097 0.00097 -0.00707 D18 0.00620 0.00001 0.00000 0.00002 0.00002 0.00622 D19 -3.13852 0.00002 0.00000 0.00053 0.00053 -3.13800 D20 2.10063 0.00013 0.00000 0.00204 0.00204 2.10266 D21 -2.11164 -0.00011 0.00000 -0.00129 -0.00129 -2.11294 D22 -0.00525 0.00000 0.00000 0.00036 0.00036 -0.00489 D23 -1.03790 0.00012 0.00000 0.00153 0.00153 -1.03636 D24 1.03302 -0.00012 0.00000 -0.00179 -0.00179 1.03122 D25 3.13941 -0.00000 0.00000 -0.00014 -0.00014 3.13926 Item Value Threshold Converged? Maximum Force 0.001672 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.010016 0.001800 NO RMS Displacement 0.002479 0.001200 NO Predicted change in Energy=-5.620711D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000743 0.000358 -0.000680 2 6 0 -0.000768 -0.000880 1.534666 3 6 0 1.382106 0.000158 2.121323 4 6 0 1.882415 -0.938036 2.922303 5 6 0 3.265516 -0.937717 3.502684 6 1 0 3.235132 -0.943436 4.597179 7 1 0 3.820570 -1.832410 3.202366 8 1 0 3.834029 -0.061660 3.183267 9 1 0 1.249964 -1.783110 3.192278 10 1 0 2.014505 0.845157 1.847057 11 1 0 -0.541034 0.887790 1.883332 12 1 0 -0.555489 -0.868099 1.905314 13 1 0 -1.020006 0.040105 -0.392318 14 1 0 0.541776 0.864656 -0.393374 15 1 0 0.478579 -0.900134 -0.392668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535347 0.000000 3 C 2.532818 1.502168 0.000000 4 C 3.601485 2.519955 1.331197 0.000000 5 C 4.880777 3.926750 2.516942 1.499937 0.000000 6 H 5.701048 4.553948 3.233255 2.152925 1.094932 7 H 5.312342 4.553937 3.236211 2.152855 1.094875 8 H 4.984661 4.174595 2.672727 2.155211 1.092112 9 H 3.865230 2.736485 2.084334 1.089509 2.207598 10 H 2.861650 2.207870 1.090492 2.086475 2.735830 11 H 2.151500 1.096900 2.131431 3.207211 4.521570 12 H 2.166742 1.094150 2.134199 2.642448 4.142042 13 H 1.092637 2.180320 3.477086 4.513038 5.873063 14 H 1.093411 2.181936 2.788765 4.005087 5.083952 15 H 1.092836 2.180150 2.819049 3.600170 4.789801 6 7 8 9 10 6 H 0.000000 7 H 1.754570 0.000000 8 H 1.770693 1.770904 0.000000 9 H 2.572876 2.571099 3.104974 0.000000 10 H 3.500309 3.502584 2.432784 3.049906 0.000000 11 H 4.997778 5.306876 4.661809 3.471991 2.556152 12 H 4.649798 4.664990 4.642346 2.398579 3.089257 13 H 6.630885 6.313417 6.029661 4.618030 3.856315 14 H 5.952225 5.563632 4.948672 4.513213 2.681201 15 H 5.700793 4.996230 4.974876 3.771806 3.228231 11 12 13 14 15 11 H 0.000000 12 H 1.756087 0.000000 13 H 2.475190 2.513906 0.000000 14 H 2.521191 3.080649 1.766083 0.000000 15 H 3.068625 2.520128 1.769126 1.765922 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341123 -0.455462 0.272413 2 6 0 -1.297804 0.556865 -0.221519 3 6 0 0.066066 -0.046596 -0.400963 4 6 0 1.171325 0.339409 0.232669 5 6 0 2.531253 -0.268186 0.055930 6 1 0 3.254889 0.476319 -0.291834 7 1 0 2.916737 -0.657315 1.003945 8 1 0 2.513450 -1.087555 -0.665891 9 1 0 1.103903 1.164819 0.940610 10 1 0 0.130554 -0.874781 -1.107451 11 1 0 -1.638757 0.968664 -1.179309 12 1 0 -1.237562 1.398094 0.475524 13 1 0 -3.327831 0.006860 0.353183 14 1 0 -2.424203 -1.301816 -0.414849 15 1 0 -2.069486 -0.849467 1.254892 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3641394 2.0794622 2.0227040 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.5563949646 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.341123 -0.455462 0.272413 2 C 2 1.9255 1.100 -1.297804 0.556865 -0.221519 3 C 3 1.9255 1.100 0.066066 -0.046596 -0.400963 4 C 4 1.9255 1.100 1.171325 0.339409 0.232669 5 C 5 1.9255 1.100 2.531253 -0.268186 0.055930 6 H 6 1.4430 1.100 3.254889 0.476319 -0.291834 7 H 7 1.4430 1.100 2.916737 -0.657315 1.003945 8 H 8 1.4430 1.100 2.513450 -1.087555 -0.665891 9 H 9 1.4430 1.100 1.103903 1.164819 0.940610 10 H 10 1.4430 1.100 0.130554 -0.874781 -1.107451 11 H 11 1.4430 1.100 -1.638757 0.968664 -1.179309 12 H 12 1.4430 1.100 -1.237562 1.398094 0.475524 13 H 13 1.4430 1.100 -3.327831 0.006860 0.353183 14 H 14 1.4430 1.100 -2.424203 -1.301816 -0.414849 15 H 15 1.4430 1.100 -2.069486 -0.849467 1.254892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 2.64D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262157/Gau-5831.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999998 0.001821 -0.000001 -0.000025 Ang= 0.21 deg. 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= 4531323. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 207. Iteration 1 A*A^-1 deviation from orthogonality is 1.78D-15 for 1110 107. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 207. Iteration 1 A^-1*A deviation from orthogonality is 1.39D-15 for 1112 90. Error on total polarization charges = 0.01425 SCF Done: E(RB3LYP) = -196.604784369 A.U. after 7 cycles NFock= 7 Conv=0.75D-08 -V/T= 2.0051 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.000074368 0.000038361 -0.000154063 2 6 -0.000101918 -0.000034032 0.000159315 3 6 0.000084401 0.000006075 0.000050148 4 6 -0.000097761 -0.000019684 -0.000037134 5 6 0.000115698 0.000143134 -0.000049458 6 1 -0.000026102 -0.000044170 0.000009982 7 1 -0.000026583 -0.000041015 0.000018109 8 1 -0.000053612 -0.000031961 -0.000000643 9 1 0.000018180 0.000031102 -0.000008688 10 1 -0.000027689 -0.000026452 0.000014590 11 1 0.000038726 0.000022014 -0.000018126 12 1 0.000066201 0.000015056 -0.000019934 13 1 -0.000019345 -0.000025960 0.000012480 14 1 -0.000013821 -0.000023265 0.000048283 15 1 -0.000030743 -0.000009204 -0.000024860 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159315 RMS 0.000057853 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119878 RMS 0.000030526 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -5.75D-06 DEPred=-5.62D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-02 DXNew= 5.0454D-01 4.3359D-02 Trust test= 1.02D+00 RLast= 1.45D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00295 0.00746 0.00776 0.01684 0.01697 Eigenvalues --- 0.03021 0.04042 0.05198 0.05460 0.05472 Eigenvalues --- 0.06959 0.07117 0.09496 0.12882 0.15476 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16111 0.21881 0.21994 0.22027 Eigenvalues --- 0.28944 0.32323 0.32525 0.34005 0.34244 Eigenvalues --- 0.34253 0.34342 0.34416 0.34499 0.34522 Eigenvalues --- 0.34691 0.34846 0.35336 0.63697 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-3.35434297D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14312 -0.14312 Iteration 1 RMS(Cart)= 0.00037984 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90139 0.00012 -0.00002 0.00045 0.00042 2.90181 R2 2.06479 0.00001 -0.00002 0.00005 0.00003 2.06482 R3 2.06625 -0.00004 0.00002 -0.00014 -0.00012 2.06612 R4 2.06516 0.00000 0.00010 -0.00007 0.00003 2.06519 R5 2.83869 -0.00001 0.00020 -0.00020 -0.00001 2.83868 R6 2.07284 -0.00001 -0.00003 0.00000 -0.00003 2.07281 R7 2.06764 -0.00005 0.00002 -0.00017 -0.00015 2.06749 R8 2.51560 -0.00009 0.00040 -0.00048 -0.00008 2.51552 R9 2.06073 -0.00004 0.00006 -0.00016 -0.00011 2.06062 R10 2.83447 -0.00000 0.00018 -0.00015 0.00004 2.83451 R11 2.05887 -0.00004 0.00005 -0.00015 -0.00010 2.05878 R12 2.06912 0.00001 -0.00001 0.00005 0.00003 2.06915 R13 2.06901 0.00001 -0.00002 0.00006 0.00004 2.06905 R14 2.06379 -0.00005 0.00006 -0.00020 -0.00015 2.06365 A1 1.93740 -0.00003 -0.00021 -0.00008 -0.00029 1.93711 A2 1.93884 -0.00005 -0.00010 -0.00016 -0.00026 1.93858 A3 1.93696 0.00005 0.00006 0.00027 0.00033 1.93728 A4 1.88112 0.00004 0.00015 0.00010 0.00024 1.88136 A5 1.88658 -0.00002 -0.00012 -0.00015 -0.00027 1.88631 A6 1.88062 0.00001 0.00024 0.00002 0.00026 1.88088 A7 1.97200 0.00002 -0.00001 0.00003 0.00002 1.97202 A8 1.89359 -0.00001 -0.00034 0.00020 -0.00014 1.89345 A9 1.91708 -0.00000 0.00002 0.00001 0.00003 1.91711 A10 1.90575 -0.00002 -0.00006 -0.00014 -0.00020 1.90555 A11 1.91238 -0.00002 0.00017 -0.00037 -0.00020 1.91218 A12 1.85954 0.00003 0.00024 0.00028 0.00052 1.86006 A13 2.19012 -0.00004 -0.00001 -0.00019 -0.00020 2.18992 A14 2.02214 0.00002 -0.00007 0.00013 0.00007 2.02221 A15 2.07087 0.00002 0.00008 0.00005 0.00013 2.07100 A16 2.18858 -0.00003 0.00001 -0.00017 -0.00016 2.18842 A17 2.06870 0.00001 0.00007 0.00000 0.00007 2.06878 A18 2.02590 0.00002 -0.00008 0.00017 0.00009 2.02599 A19 1.94034 -0.00003 -0.00008 -0.00021 -0.00029 1.94005 A20 1.94031 -0.00003 -0.00010 -0.00016 -0.00025 1.94005 A21 1.94659 -0.00002 0.00009 -0.00008 0.00001 1.94661 A22 1.85874 -0.00000 -0.00029 -0.00002 -0.00031 1.85843 A23 1.88704 0.00004 0.00018 0.00024 0.00042 1.88746 A24 1.88744 0.00004 0.00019 0.00026 0.00044 1.88788 D1 -3.10183 -0.00000 0.00064 -0.00014 0.00050 -3.10133 D2 -0.98603 -0.00002 0.00032 -0.00016 0.00016 -0.98587 D3 1.04024 0.00001 0.00042 0.00030 0.00072 1.04096 D4 -1.00901 -0.00001 0.00062 -0.00018 0.00044 -1.00856 D5 1.10680 -0.00002 0.00030 -0.00019 0.00010 1.10690 D6 3.13307 0.00001 0.00040 0.00026 0.00066 3.13373 D7 1.08289 0.00001 0.00090 -0.00008 0.00081 1.08371 D8 -3.08449 -0.00000 0.00057 -0.00010 0.00047 -3.08402 D9 -1.05821 0.00003 0.00067 0.00036 0.00103 -1.05718 D10 -2.09557 0.00000 -0.00017 0.00058 0.00041 -2.09516 D11 1.03562 0.00000 -0.00011 0.00047 0.00037 1.03599 D12 2.07871 0.00001 0.00032 0.00040 0.00072 2.07943 D13 -1.07328 0.00001 0.00038 0.00029 0.00067 -1.07261 D14 0.04816 -0.00000 -0.00003 0.00035 0.00032 0.04848 D15 -3.10384 -0.00000 0.00003 0.00024 0.00028 -3.10356 D16 3.13715 -0.00000 0.00007 -0.00015 -0.00009 3.13706 D17 -0.00707 -0.00000 0.00014 -0.00024 -0.00010 -0.00717 D18 0.00622 -0.00000 0.00000 -0.00005 -0.00004 0.00618 D19 -3.13800 -0.00000 0.00008 -0.00014 -0.00006 -3.13806 D20 2.10266 0.00002 0.00029 0.00008 0.00037 2.10303 D21 -2.11294 -0.00002 -0.00018 -0.00019 -0.00037 -2.11331 D22 -0.00489 0.00000 0.00005 -0.00002 0.00003 -0.00487 D23 -1.03636 0.00002 0.00022 0.00017 0.00039 -1.03598 D24 1.03122 -0.00002 -0.00026 -0.00010 -0.00036 1.03086 D25 3.13926 0.00000 -0.00002 0.00006 0.00004 3.13931 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001151 0.001800 YES RMS Displacement 0.000380 0.001200 YES Predicted change in Energy=-1.677076D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5353 -DE/DX = 0.0001 ! ! R2 R(1,13) 1.0926 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0934 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5022 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0969 -DE/DX = 0.0 ! ! R7 R(2,12) 1.0942 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.3312 -DE/DX = -0.0001 ! ! R9 R(3,10) 1.0905 -DE/DX = 0.0 ! ! R10 R(4,5) 1.4999 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0895 -DE/DX = 0.0 ! ! R12 R(5,6) 1.0949 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0949 -DE/DX = 0.0 ! ! R14 R(5,8) 1.0921 -DE/DX = -0.0001 ! ! A1 A(2,1,13) 111.0049 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.0873 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.9794 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.7802 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.0929 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.7516 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9871 -DE/DX = 0.0 ! ! A8 A(1,2,11) 108.4948 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.8403 -DE/DX = 0.0 ! ! A10 A(3,2,11) 109.1915 -DE/DX = 0.0 ! ! A11 A(3,2,12) 109.5711 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.5436 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.4848 -DE/DX = 0.0 ! ! A14 A(2,3,10) 115.8603 -DE/DX = 0.0 ! ! A15 A(4,3,10) 118.6523 -DE/DX = 0.0 ! ! A16 A(3,4,5) 125.3962 -DE/DX = 0.0 ! ! A17 A(3,4,9) 118.5279 -DE/DX = 0.0 ! ! A18 A(5,4,9) 116.0757 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.1735 -DE/DX = 0.0 ! ! A20 A(4,5,7) 111.1714 -DE/DX = 0.0 ! ! A21 A(4,5,8) 111.5317 -DE/DX = 0.0 ! ! A22 A(6,5,7) 106.4982 -DE/DX = 0.0 ! ! A23 A(6,5,8) 108.1192 -DE/DX = 0.0 ! ! A24 A(7,5,8) 108.1421 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -177.722 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -56.4954 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 59.6016 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -57.8118 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) 63.4148 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 179.5117 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 62.0453 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) -176.7281 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -60.6312 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -120.0672 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) 59.3368 -DE/DX = 0.0 ! ! D12 D(11,2,3,4) 119.1014 -DE/DX = 0.0 ! ! D13 D(11,2,3,10) -61.4946 -DE/DX = 0.0 ! ! D14 D(12,2,3,4) 2.7592 -DE/DX = 0.0 ! ! D15 D(12,2,3,10) -177.8369 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) 179.7452 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -0.4051 -DE/DX = 0.0 ! ! D18 D(10,3,4,5) 0.3563 -DE/DX = 0.0 ! ! D19 D(10,3,4,9) -179.7939 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 120.4738 -DE/DX = 0.0 ! ! D21 D(3,4,5,7) -121.0623 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -0.2804 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -59.3793 -DE/DX = 0.0 ! ! D24 D(9,4,5,7) 59.0847 -DE/DX = 0.0 ! ! D25 D(9,4,5,8) 179.8666 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000743 0.000358 -0.000680 2 6 0 -0.000768 -0.000880 1.534666 3 6 0 1.382106 0.000158 2.121323 4 6 0 1.882415 -0.938036 2.922303 5 6 0 3.265516 -0.937717 3.502684 6 1 0 3.235132 -0.943436 4.597179 7 1 0 3.820570 -1.832410 3.202366 8 1 0 3.834029 -0.061660 3.183267 9 1 0 1.249964 -1.783110 3.192278 10 1 0 2.014505 0.845157 1.847057 11 1 0 -0.541034 0.887790 1.883332 12 1 0 -0.555489 -0.868099 1.905314 13 1 0 -1.020006 0.040105 -0.392318 14 1 0 0.541776 0.864656 -0.393374 15 1 0 0.478579 -0.900134 -0.392668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535347 0.000000 3 C 2.532818 1.502168 0.000000 4 C 3.601485 2.519955 1.331197 0.000000 5 C 4.880777 3.926750 2.516942 1.499937 0.000000 6 H 5.701048 4.553948 3.233255 2.152925 1.094932 7 H 5.312342 4.553937 3.236211 2.152855 1.094875 8 H 4.984661 4.174595 2.672727 2.155211 1.092112 9 H 3.865230 2.736485 2.084334 1.089509 2.207598 10 H 2.861650 2.207870 1.090492 2.086475 2.735830 11 H 2.151500 1.096900 2.131431 3.207211 4.521570 12 H 2.166742 1.094150 2.134199 2.642448 4.142042 13 H 1.092637 2.180320 3.477086 4.513038 5.873063 14 H 1.093411 2.181936 2.788765 4.005087 5.083952 15 H 1.092836 2.180150 2.819049 3.600170 4.789801 6 7 8 9 10 6 H 0.000000 7 H 1.754570 0.000000 8 H 1.770693 1.770904 0.000000 9 H 2.572876 2.571099 3.104974 0.000000 10 H 3.500309 3.502584 2.432784 3.049906 0.000000 11 H 4.997778 5.306876 4.661809 3.471991 2.556152 12 H 4.649798 4.664990 4.642346 2.398579 3.089257 13 H 6.630885 6.313417 6.029661 4.618030 3.856315 14 H 5.952225 5.563632 4.948672 4.513213 2.681201 15 H 5.700793 4.996230 4.974876 3.771806 3.228231 11 12 13 14 15 11 H 0.000000 12 H 1.756087 0.000000 13 H 2.475190 2.513906 0.000000 14 H 2.521191 3.080649 1.766083 0.000000 15 H 3.068625 2.520128 1.769126 1.765922 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341123 -0.455462 0.272413 2 6 0 -1.297804 0.556865 -0.221519 3 6 0 0.066066 -0.046596 -0.400963 4 6 0 1.171325 0.339409 0.232669 5 6 0 2.531253 -0.268186 0.055930 6 1 0 3.254889 0.476319 -0.291834 7 1 0 2.916737 -0.657315 1.003945 8 1 0 2.513450 -1.087555 -0.665891 9 1 0 1.103903 1.164819 0.940610 10 1 0 0.130554 -0.874781 -1.107451 11 1 0 -1.638757 0.968664 -1.179309 12 1 0 -1.237562 1.398094 0.475524 13 1 0 -3.327831 0.006860 0.353183 14 1 0 -2.424203 -1.301816 -0.414849 15 1 0 -2.069486 -0.849467 1.254892 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3641394 2.0794622 2.0227040 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (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) (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) (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) (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 -- -10.16812 -10.16728 -10.16402 -10.16247 -10.15787 Alpha occ. eigenvalues -- -0.80725 -0.75531 -0.68258 -0.60888 -0.54924 Alpha occ. eigenvalues -- -0.45656 -0.45617 -0.41732 -0.40962 -0.39864 Alpha occ. eigenvalues -- -0.37186 -0.36075 -0.34177 -0.33326 -0.24928 Alpha virt. eigenvalues -- 0.00425 0.01247 0.02260 0.02840 0.03513 Alpha virt. eigenvalues -- 0.04759 0.05761 0.06339 0.07444 0.07869 Alpha virt. eigenvalues -- 0.08180 0.09060 0.09583 0.10352 0.11190 Alpha virt. eigenvalues -- 0.13411 0.13753 0.14949 0.15834 0.17208 Alpha virt. eigenvalues -- 0.18361 0.19009 0.19848 0.20927 0.21815 Alpha virt. eigenvalues -- 0.22457 0.22539 0.23762 0.24552 0.25150 Alpha virt. eigenvalues -- 0.25754 0.27670 0.30890 0.32190 0.39612 Alpha virt. eigenvalues -- 0.40495 0.41576 0.42028 0.42807 0.44743 Alpha virt. eigenvalues -- 0.46746 0.48855 0.51755 0.52463 0.53566 Alpha virt. eigenvalues -- 0.54889 0.56369 0.57959 0.59651 0.61026 Alpha virt. eigenvalues -- 0.61103 0.62155 0.62670 0.63805 0.65526 Alpha virt. eigenvalues -- 0.65926 0.68346 0.71193 0.71967 0.73087 Alpha virt. eigenvalues -- 0.73831 0.76448 0.78575 0.79309 0.79941 Alpha virt. eigenvalues -- 0.84015 0.86383 0.89933 0.91017 0.93649 Alpha virt. eigenvalues -- 0.95825 0.98792 1.04715 1.06328 1.08934 Alpha virt. eigenvalues -- 1.11604 1.15173 1.19585 1.21820 1.22606 Alpha virt. eigenvalues -- 1.25214 1.26735 1.29664 1.31553 1.33952 Alpha virt. eigenvalues -- 1.38798 1.44566 1.46629 1.47376 1.49530 Alpha virt. eigenvalues -- 1.53522 1.59274 1.68754 1.71637 1.75000 Alpha virt. eigenvalues -- 1.76921 1.79784 1.82448 1.88119 1.90801 Alpha virt. eigenvalues -- 1.96071 2.05166 2.08257 2.14323 2.17724 Alpha virt. eigenvalues -- 2.18492 2.19613 2.22261 2.25634 2.29235 Alpha virt. eigenvalues -- 2.31768 2.33798 2.35279 2.35640 2.37530 Alpha virt. eigenvalues -- 2.42313 2.45172 2.49313 2.52008 2.57618 Alpha virt. eigenvalues -- 2.60621 2.64542 2.67299 2.67945 2.73327 Alpha virt. eigenvalues -- 2.75205 2.77879 2.82768 2.83094 2.85026 Alpha virt. eigenvalues -- 2.92251 3.00538 3.03131 3.15861 3.17412 Alpha virt. eigenvalues -- 3.19684 3.20908 3.23831 3.25052 3.27179 Alpha virt. eigenvalues -- 3.28884 3.34788 3.36812 3.38521 3.42359 Alpha virt. eigenvalues -- 3.44608 3.45727 3.47073 3.47989 3.53246 Alpha virt. eigenvalues -- 3.55934 3.57758 3.59191 3.63980 3.66661 Alpha virt. eigenvalues -- 3.72624 3.76487 3.78404 3.85030 3.88206 Alpha virt. eigenvalues -- 4.01029 4.21336 4.22536 4.23865 4.26597 Alpha virt. eigenvalues -- 4.30933 4.39581 4.44232 4.51095 4.92868 Alpha virt. eigenvalues -- 23.74505 23.92580 24.00164 24.02135 24.21808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091871 0.201943 -0.038519 0.011457 0.001140 -0.000757 2 C 0.201943 5.119881 0.174926 0.031635 -0.035562 0.000084 3 C -0.038519 0.174926 5.022360 0.602148 0.015551 -0.017530 4 C 0.011457 0.031635 0.602148 4.902285 0.197587 -0.022568 5 C 0.001140 -0.035562 0.015551 0.197587 5.143862 0.404204 6 H -0.000757 0.000084 -0.017530 -0.022568 0.404204 0.577124 7 H 0.001008 0.000720 -0.013836 -0.026999 0.402804 -0.037301 8 H 0.001142 -0.001819 0.009500 -0.086405 0.442507 -0.028073 9 H 0.003463 -0.024807 -0.047808 0.398038 -0.020400 -0.002723 10 H 0.005055 -0.046466 0.387209 -0.035101 -0.004532 -0.000187 11 H -0.069785 0.457775 -0.049803 -0.006829 -0.001100 0.000137 12 H -0.014716 0.423095 -0.094315 0.016530 0.003126 -0.000031 13 H 0.392369 -0.036967 0.028495 -0.005014 0.000088 0.000001 14 H 0.440802 -0.051365 -0.021574 0.005312 -0.000882 0.000001 15 H 0.416966 -0.035711 -0.011059 0.002798 0.000314 0.000009 7 8 9 10 11 12 1 C 0.001008 0.001142 0.003463 0.005055 -0.069785 -0.014716 2 C 0.000720 -0.001819 -0.024807 -0.046466 0.457775 0.423095 3 C -0.013836 0.009500 -0.047808 0.387209 -0.049803 -0.094315 4 C -0.026999 -0.086405 0.398038 -0.035101 -0.006829 0.016530 5 C 0.402804 0.442507 -0.020400 -0.004532 -0.001100 0.003126 6 H -0.037301 -0.028073 -0.002723 -0.000187 0.000137 -0.000031 7 H 0.576279 -0.028254 -0.002326 0.000209 -0.000047 -0.000012 8 H -0.028254 0.561357 0.006347 0.006538 -0.000011 0.000059 9 H -0.002326 0.006347 0.588860 0.008504 0.000119 0.007129 10 H 0.000209 0.006538 0.008504 0.590021 -0.003787 0.007268 11 H -0.000047 -0.000011 0.000119 -0.003787 0.605436 -0.039583 12 H -0.000012 0.000059 0.007129 0.007268 -0.039583 0.599369 13 H -0.000003 0.000001 -0.000053 -0.000422 -0.005079 -0.005258 14 H -0.000002 -0.000002 0.000063 0.003215 -0.005873 0.007262 15 H -0.000018 -0.000006 0.000084 0.000126 0.007945 -0.006614 13 14 15 1 C 0.392369 0.440802 0.416966 2 C -0.036967 -0.051365 -0.035711 3 C 0.028495 -0.021574 -0.011059 4 C -0.005014 0.005312 0.002798 5 C 0.000088 -0.000882 0.000314 6 H 0.000001 0.000001 0.000009 7 H -0.000003 -0.000002 -0.000018 8 H 0.000001 -0.000002 -0.000006 9 H -0.000053 0.000063 0.000084 10 H -0.000422 0.003215 0.000126 11 H -0.005079 -0.005873 0.007945 12 H -0.005258 0.007262 -0.006614 13 H 0.572354 -0.029149 -0.028611 14 H -0.029149 0.567274 -0.033502 15 H -0.028611 -0.033502 0.570369 Mulliken charges: 1 1 C -0.443439 2 C -0.177362 3 C 0.054255 4 C 0.015128 5 C -0.548708 6 H 0.127611 7 H 0.127778 8 H 0.117120 9 H 0.085511 10 H 0.082351 11 H 0.110485 12 H 0.096691 13 H 0.117249 14 H 0.118421 15 H 0.116910 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090860 2 C 0.029814 3 C 0.136606 4 C 0.100639 5 C -0.176198 Electronic spatial extent (au): = 661.7608 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0106 Y= 0.0565 Z= 0.0080 Tot= 0.0581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2499 YY= -33.9378 ZZ= -33.7926 XY= -0.4157 XZ= 0.8569 YZ= 1.4341 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0768 YY= -0.6110 ZZ= -0.4658 XY= -0.4157 XZ= 0.8569 YZ= 1.4341 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7303 YYY= 0.1968 ZZZ= 0.4086 XYY= 0.3724 XXY= 1.9064 XXZ= 0.2393 XZZ= -0.1803 YZZ= -0.5865 YYZ= 0.0161 XYZ= 0.3607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -747.2171 YYYY= -106.5479 ZZZZ= -82.5004 XXXY= -2.4883 XXXZ= 3.0380 YYYX= -0.5718 YYYZ= 4.3714 ZZZX= 3.2873 ZZZY= 1.0835 XXYY= -142.6998 XXZZ= -138.3318 YYZZ= -29.2392 XXYZ= 0.5675 YYXZ= 0.8632 ZZXY= -1.4579 N-N= 1.685563949646D+02 E-N=-7.919693809630D+02 KE= 1.956128898594D+02 B after Tr= -0.000148 0.000414 0.000101 Rot= 1.000000 0.000032 -0.000012 0.000126 Ang= 0.01 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 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,5,A7,6,D6,0 H,3,B9,2,A8,1,D7,0 H,2,B10,1,A9,3,D8,0 H,2,B11,1,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.53534695 B2=1.50216757 B3=1.33119688 B4=1.49993695 B5=1.094932 B6=1.09487523 B7=1.09211232 B8=1.08950886 B9=1.09049229 B10=1.09689982 B11=1.09415035 B12=1.09263738 B13=1.09341097 B14=1.09283612 A1=112.98714402 A2=125.48484743 A3=125.39624821 A4=111.17352811 A5=111.17140781 A6=111.53165278 A7=116.07574298 A8=115.86029838 A9=108.494838 A10=109.84032618 A11=111.00492916 A12=111.08734737 A13=110.9793755 D1=-120.06719748 D2=179.74517474 D3=120.47376632 D4=-121.06229661 D5=-0.2803619 D6=-59.37925025 D7=59.33678615 D8=121.22661979 D9=-122.67646604 D10=-177.72198318 D11=-57.81179728 D12=62.04530647 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\FOpt\RB3LYP\6-311+G(2d,p)\C5H10\ESSELMAN\22-May-2 025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) temper ature=368.0\\C5H10 trans 2-pentene C1 (H2O,95C)\\0,1\C,-0.0007433922,0 .0003576927,-0.0006799906\C,-0.0007677836,-0.0008796472,1.5346664635\C ,1.3821062779,0.0001577171,2.1213228149\C,1.8824145447,-0.9380363584,2 .9223026276\C,3.2655156218,-0.9377169562,3.5026836651\H,3.2351320449,- 0.9434357664,4.5971790833\H,3.8205699451,-1.8324099496,3.2023656343\H, 3.8340286556,-0.0616603109,3.1832669872\H,1.2499636942,-1.7831096325,3 .1922779026\H,2.014505225,0.8451565961,1.8470566954\H,-0.541033987,0.8 877901908,1.8833318781\H,-0.55548897,-0.8680994087,1.9053135603\H,-1.0 200059068,0.0401049063,-0.3923182497\H,0.5417761892,0.8646558801,-0.39 33741394\H,0.4785789504,-0.9001343832,-0.3926683699\\Version=ES64L-G16 RevC.01\State=1-A\HF=-196.6047844\RMSD=7.460e-09\RMSF=5.785e-05\Dipole =-0.012998,-0.00903,0.0164787\Quadrupole=0.4615039,0.4115793,-0.873083 2,0.0996047,0.7145029,-1.014456\PG=C01 [X(C5H10)]\\@ The archive entry for this job was punched. THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 6 minutes 4.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 23.8 seconds. File lengths (MBytes): RWF= 55 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu May 22 08:47:45 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=1,112=368000/1,3; 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-1704971/262157/Gau-5831.chk" ---------------------------------- C5H10 trans 2-pentene C1 (H2O,95C) ---------------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0007433922,0.0003576927,-0.0006799906 C,0,-0.0007677836,-0.0008796472,1.5346664635 C,0,1.3821062779,0.0001577171,2.1213228149 C,0,1.8824145447,-0.9380363584,2.9223026276 C,0,3.2655156218,-0.9377169562,3.5026836651 H,0,3.2351320449,-0.9434357664,4.5971790833 H,0,3.8205699451,-1.8324099496,3.2023656343 H,0,3.8340286556,-0.0616603109,3.1832669872 H,0,1.2499636942,-1.7831096325,3.1922779026 H,0,2.014505225,0.8451565961,1.8470566954 H,0,-0.541033987,0.8877901908,1.8833318781 H,0,-0.55548897,-0.8680994087,1.9053135603 H,0,-1.0200059068,0.0401049063,-0.3923182497 H,0,0.5417761892,0.8646558801,-0.3933741394 H,0,0.4785789504,-0.9001343832,-0.3926683699 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5353 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0926 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0934 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0928 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5022 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0969 calculate D2E/DX2 analytically ! ! R7 R(2,12) 1.0942 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.3312 calculate D2E/DX2 analytically ! ! R9 R(3,10) 1.0905 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.4999 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0895 calculate D2E/DX2 analytically ! ! R12 R(5,6) 1.0949 calculate D2E/DX2 analytically ! ! R13 R(5,7) 1.0949 calculate D2E/DX2 analytically ! ! R14 R(5,8) 1.0921 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.0049 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 111.0873 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 110.9794 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 107.7802 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 108.0929 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 107.7516 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.9871 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 108.4948 calculate D2E/DX2 analytically ! ! A9 A(1,2,12) 109.8403 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 109.1915 calculate D2E/DX2 analytically ! ! A11 A(3,2,12) 109.5711 calculate D2E/DX2 analytically ! ! A12 A(11,2,12) 106.5436 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 125.4848 calculate D2E/DX2 analytically ! ! A14 A(2,3,10) 115.8603 calculate D2E/DX2 analytically ! ! A15 A(4,3,10) 118.6523 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 125.3962 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 118.5279 calculate D2E/DX2 analytically ! ! A18 A(5,4,9) 116.0757 calculate D2E/DX2 analytically ! ! A19 A(4,5,6) 111.1735 calculate D2E/DX2 analytically ! ! A20 A(4,5,7) 111.1714 calculate D2E/DX2 analytically ! ! A21 A(4,5,8) 111.5317 calculate D2E/DX2 analytically ! ! A22 A(6,5,7) 106.4982 calculate D2E/DX2 analytically ! ! A23 A(6,5,8) 108.1192 calculate D2E/DX2 analytically ! ! A24 A(7,5,8) 108.1421 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -177.722 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,11) -56.4954 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,12) 59.6016 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,3) -57.8118 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,11) 63.4148 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) 179.5117 calculate D2E/DX2 analytically ! ! D7 D(15,1,2,3) 62.0453 calculate D2E/DX2 analytically ! ! D8 D(15,1,2,11) -176.7281 calculate D2E/DX2 analytically ! ! D9 D(15,1,2,12) -60.6312 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -120.0672 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,10) 59.3368 calculate D2E/DX2 analytically ! ! D12 D(11,2,3,4) 119.1014 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,10) -61.4946 calculate D2E/DX2 analytically ! ! D14 D(12,2,3,4) 2.7592 calculate D2E/DX2 analytically ! ! D15 D(12,2,3,10) -177.8369 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) 179.7452 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,9) -0.4051 calculate D2E/DX2 analytically ! ! D18 D(10,3,4,5) 0.3563 calculate D2E/DX2 analytically ! ! D19 D(10,3,4,9) -179.7939 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,6) 120.4738 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,7) -121.0623 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,8) -0.2804 calculate D2E/DX2 analytically ! ! D23 D(9,4,5,6) -59.3793 calculate D2E/DX2 analytically ! ! D24 D(9,4,5,7) 59.0847 calculate D2E/DX2 analytically ! ! D25 D(9,4,5,8) 179.8666 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 -0.000743 0.000358 -0.000680 2 6 0 -0.000768 -0.000880 1.534666 3 6 0 1.382106 0.000158 2.121323 4 6 0 1.882415 -0.938036 2.922303 5 6 0 3.265516 -0.937717 3.502684 6 1 0 3.235132 -0.943436 4.597179 7 1 0 3.820570 -1.832410 3.202366 8 1 0 3.834029 -0.061660 3.183267 9 1 0 1.249964 -1.783110 3.192278 10 1 0 2.014505 0.845157 1.847057 11 1 0 -0.541034 0.887790 1.883332 12 1 0 -0.555489 -0.868099 1.905314 13 1 0 -1.020006 0.040105 -0.392318 14 1 0 0.541776 0.864656 -0.393374 15 1 0 0.478579 -0.900134 -0.392668 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535347 0.000000 3 C 2.532818 1.502168 0.000000 4 C 3.601485 2.519955 1.331197 0.000000 5 C 4.880777 3.926750 2.516942 1.499937 0.000000 6 H 5.701048 4.553948 3.233255 2.152925 1.094932 7 H 5.312342 4.553937 3.236211 2.152855 1.094875 8 H 4.984661 4.174595 2.672727 2.155211 1.092112 9 H 3.865230 2.736485 2.084334 1.089509 2.207598 10 H 2.861650 2.207870 1.090492 2.086475 2.735830 11 H 2.151500 1.096900 2.131431 3.207211 4.521570 12 H 2.166742 1.094150 2.134199 2.642448 4.142042 13 H 1.092637 2.180320 3.477086 4.513038 5.873063 14 H 1.093411 2.181936 2.788765 4.005087 5.083952 15 H 1.092836 2.180150 2.819049 3.600170 4.789801 6 7 8 9 10 6 H 0.000000 7 H 1.754570 0.000000 8 H 1.770693 1.770904 0.000000 9 H 2.572876 2.571099 3.104974 0.000000 10 H 3.500309 3.502584 2.432784 3.049906 0.000000 11 H 4.997778 5.306876 4.661809 3.471991 2.556152 12 H 4.649798 4.664990 4.642346 2.398579 3.089257 13 H 6.630885 6.313417 6.029661 4.618030 3.856315 14 H 5.952225 5.563632 4.948672 4.513213 2.681201 15 H 5.700793 4.996230 4.974876 3.771806 3.228231 11 12 13 14 15 11 H 0.000000 12 H 1.756087 0.000000 13 H 2.475190 2.513906 0.000000 14 H 2.521191 3.080649 1.766083 0.000000 15 H 3.068625 2.520128 1.769126 1.765922 0.000000 Stoichiometry C5H10 Framework group C1[X(C5H10)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.341123 -0.455462 0.272413 2 6 0 -1.297804 0.556865 -0.221519 3 6 0 0.066066 -0.046596 -0.400963 4 6 0 1.171325 0.339409 0.232669 5 6 0 2.531253 -0.268186 0.055930 6 1 0 3.254889 0.476319 -0.291834 7 1 0 2.916737 -0.657315 1.003945 8 1 0 2.513450 -1.087555 -0.665891 9 1 0 1.103903 1.164819 0.940610 10 1 0 0.130554 -0.874781 -1.107451 11 1 0 -1.638757 0.968664 -1.179309 12 1 0 -1.237562 1.398094 0.475524 13 1 0 -3.327831 0.006860 0.353183 14 1 0 -2.424203 -1.301816 -0.414849 15 1 0 -2.069486 -0.849467 1.254892 --------------------------------------------------------------------- Rotational constants (GHZ): 17.3641394 2.0794622 2.0227040 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 205 symmetry adapted cartesian basis functions of A symmetry. There are 195 symmetry adapted basis functions of A symmetry. 195 basis functions, 290 primitive gaussians, 205 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 168.5563949646 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+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= 15. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). 1st derivatives : Analytical E(r).r(x)/FMM algorithm (CHGder, D1EAlg=3). Cavity 1st derivative terms included. 2nd derivatives : Analytical E(r).r(xy)/FMM algorithm (CHGder, D2EAlg=3). Cavity 2nd derivative terms included. Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 C 1 1.9255 1.100 -2.341123 -0.455462 0.272413 2 C 2 1.9255 1.100 -1.297804 0.556865 -0.221519 3 C 3 1.9255 1.100 0.066066 -0.046596 -0.400963 4 C 4 1.9255 1.100 1.171325 0.339409 0.232669 5 C 5 1.9255 1.100 2.531253 -0.268186 0.055930 6 H 6 1.4430 1.100 3.254889 0.476319 -0.291834 7 H 7 1.4430 1.100 2.916737 -0.657315 1.003945 8 H 8 1.4430 1.100 2.513450 -1.087555 -0.665891 9 H 9 1.4430 1.100 1.103903 1.164819 0.940610 10 H 10 1.4430 1.100 0.130554 -0.874781 -1.107451 11 H 11 1.4430 1.100 -1.638757 0.968664 -1.179309 12 H 12 1.4430 1.100 -1.237562 1.398094 0.475524 13 H 13 1.4430 1.100 -3.327831 0.006860 0.353183 14 H 14 1.4430 1.100 -2.424203 -1.301816 -0.414849 15 H 15 1.4430 1.100 -2.069486 -0.849467 1.254892 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 195 RedAO= T EigKep= 2.64D-05 NBF= 195 NBsUse= 195 1.00D-06 EigRej= -1.00D+00 NBFU= 195 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262157/Gau-5831.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 0.000000 -0.000000 Ang= 0.00 deg. 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= 4531323. Iteration 1 A*A^-1 deviation from unit magnitude is 2.78D-15 for 549. Iteration 1 A*A^-1 deviation from orthogonality is 1.94D-15 for 1129 1109. Iteration 1 A^-1*A deviation from unit magnitude is 2.66D-15 for 766. Iteration 1 A^-1*A deviation from orthogonality is 1.97D-15 for 1112 90. Error on total polarization charges = 0.01425 SCF Done: E(RB3LYP) = -196.604784369 A.U. after 1 cycles NFock= 1 Conv=0.42D-08 -V/T= 2.0051 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 195 NBasis= 195 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 195 NOA= 20 NOB= 20 NVA= 175 NVB= 175 **** Warning!!: The largest alpha MO coefficient is 0.56561513D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) G2PCM: DoFxE=T DoFxN=T DoGrad=T DoDP/DQ/DG/TGxP=FFFF NFrqRd= 0 IEInf=0 SqF1=F DoCFld=F IF1Alg=4. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 78.3553, EpsInf= 1.7778) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=199119893. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 7.29D-15 2.08D-09 XBig12= 6.39D+01 4.80D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 7.29D-15 2.08D-09 XBig12= 6.07D+00 4.77D-01. 45 vectors produced by pass 2 Test12= 7.29D-15 2.08D-09 XBig12= 6.85D-02 3.65D-02. 45 vectors produced by pass 3 Test12= 7.29D-15 2.08D-09 XBig12= 1.29D-04 1.43D-03. 45 vectors produced by pass 4 Test12= 7.29D-15 2.08D-09 XBig12= 1.47D-07 5.99D-05. 20 vectors produced by pass 5 Test12= 7.29D-15 2.08D-09 XBig12= 1.47D-10 1.68D-06. 5 vectors produced by pass 6 Test12= 7.29D-15 2.08D-09 XBig12= 1.63D-13 5.75D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-15 Solved reduced A of dimension 250 with 48 vectors. Isotropic polarizability for W= 0.000000 82.92 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) (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) (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) (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) (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 -- -10.16812 -10.16728 -10.16402 -10.16247 -10.15787 Alpha occ. eigenvalues -- -0.80725 -0.75531 -0.68258 -0.60888 -0.54924 Alpha occ. eigenvalues -- -0.45656 -0.45617 -0.41732 -0.40962 -0.39864 Alpha occ. eigenvalues -- -0.37186 -0.36075 -0.34177 -0.33326 -0.24928 Alpha virt. eigenvalues -- 0.00425 0.01247 0.02260 0.02840 0.03513 Alpha virt. eigenvalues -- 0.04759 0.05761 0.06339 0.07444 0.07869 Alpha virt. eigenvalues -- 0.08180 0.09060 0.09583 0.10352 0.11190 Alpha virt. eigenvalues -- 0.13411 0.13753 0.14949 0.15834 0.17208 Alpha virt. eigenvalues -- 0.18361 0.19009 0.19848 0.20927 0.21815 Alpha virt. eigenvalues -- 0.22457 0.22539 0.23762 0.24552 0.25150 Alpha virt. eigenvalues -- 0.25754 0.27670 0.30890 0.32190 0.39612 Alpha virt. eigenvalues -- 0.40495 0.41576 0.42028 0.42807 0.44743 Alpha virt. eigenvalues -- 0.46746 0.48855 0.51755 0.52463 0.53566 Alpha virt. eigenvalues -- 0.54889 0.56369 0.57959 0.59651 0.61026 Alpha virt. eigenvalues -- 0.61103 0.62155 0.62670 0.63805 0.65526 Alpha virt. eigenvalues -- 0.65926 0.68346 0.71193 0.71967 0.73087 Alpha virt. eigenvalues -- 0.73831 0.76448 0.78575 0.79309 0.79941 Alpha virt. eigenvalues -- 0.84015 0.86383 0.89933 0.91017 0.93649 Alpha virt. eigenvalues -- 0.95825 0.98792 1.04715 1.06328 1.08934 Alpha virt. eigenvalues -- 1.11604 1.15173 1.19585 1.21820 1.22606 Alpha virt. eigenvalues -- 1.25214 1.26735 1.29664 1.31553 1.33952 Alpha virt. eigenvalues -- 1.38798 1.44566 1.46629 1.47376 1.49530 Alpha virt. eigenvalues -- 1.53522 1.59274 1.68754 1.71637 1.75000 Alpha virt. eigenvalues -- 1.76921 1.79784 1.82448 1.88119 1.90801 Alpha virt. eigenvalues -- 1.96071 2.05166 2.08257 2.14323 2.17724 Alpha virt. eigenvalues -- 2.18492 2.19613 2.22261 2.25634 2.29235 Alpha virt. eigenvalues -- 2.31768 2.33798 2.35279 2.35640 2.37530 Alpha virt. eigenvalues -- 2.42313 2.45172 2.49313 2.52008 2.57618 Alpha virt. eigenvalues -- 2.60621 2.64542 2.67299 2.67945 2.73327 Alpha virt. eigenvalues -- 2.75205 2.77879 2.82768 2.83094 2.85026 Alpha virt. eigenvalues -- 2.92251 3.00538 3.03131 3.15861 3.17412 Alpha virt. eigenvalues -- 3.19684 3.20908 3.23831 3.25052 3.27179 Alpha virt. eigenvalues -- 3.28884 3.34788 3.36812 3.38521 3.42359 Alpha virt. eigenvalues -- 3.44608 3.45727 3.47073 3.47989 3.53246 Alpha virt. eigenvalues -- 3.55934 3.57758 3.59191 3.63980 3.66661 Alpha virt. eigenvalues -- 3.72624 3.76487 3.78404 3.85030 3.88206 Alpha virt. eigenvalues -- 4.01029 4.21336 4.22536 4.23865 4.26597 Alpha virt. eigenvalues -- 4.30933 4.39581 4.44232 4.51094 4.92868 Alpha virt. eigenvalues -- 23.74505 23.92580 24.00164 24.02135 24.21808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.091872 0.201943 -0.038520 0.011457 0.001140 -0.000757 2 C 0.201943 5.119882 0.174926 0.031635 -0.035562 0.000084 3 C -0.038520 0.174926 5.022362 0.602148 0.015551 -0.017530 4 C 0.011457 0.031635 0.602148 4.902283 0.197587 -0.022568 5 C 0.001140 -0.035562 0.015551 0.197587 5.143862 0.404204 6 H -0.000757 0.000084 -0.017530 -0.022568 0.404204 0.577124 7 H 0.001008 0.000720 -0.013836 -0.026999 0.402804 -0.037301 8 H 0.001142 -0.001819 0.009500 -0.086405 0.442507 -0.028073 9 H 0.003463 -0.024807 -0.047808 0.398038 -0.020400 -0.002723 10 H 0.005055 -0.046466 0.387209 -0.035101 -0.004532 -0.000187 11 H -0.069785 0.457775 -0.049803 -0.006829 -0.001100 0.000137 12 H -0.014716 0.423095 -0.094315 0.016530 0.003126 -0.000031 13 H 0.392369 -0.036967 0.028495 -0.005014 0.000088 0.000001 14 H 0.440802 -0.051365 -0.021574 0.005312 -0.000882 0.000001 15 H 0.416966 -0.035711 -0.011059 0.002798 0.000314 0.000009 7 8 9 10 11 12 1 C 0.001008 0.001142 0.003463 0.005055 -0.069785 -0.014716 2 C 0.000720 -0.001819 -0.024807 -0.046466 0.457775 0.423095 3 C -0.013836 0.009500 -0.047808 0.387209 -0.049803 -0.094315 4 C -0.026999 -0.086405 0.398038 -0.035101 -0.006829 0.016530 5 C 0.402804 0.442507 -0.020400 -0.004532 -0.001100 0.003126 6 H -0.037301 -0.028073 -0.002723 -0.000187 0.000137 -0.000031 7 H 0.576279 -0.028254 -0.002326 0.000209 -0.000047 -0.000012 8 H -0.028254 0.561357 0.006347 0.006538 -0.000011 0.000059 9 H -0.002326 0.006347 0.588860 0.008504 0.000119 0.007129 10 H 0.000209 0.006538 0.008504 0.590020 -0.003787 0.007268 11 H -0.000047 -0.000011 0.000119 -0.003787 0.605436 -0.039583 12 H -0.000012 0.000059 0.007129 0.007268 -0.039583 0.599369 13 H -0.000003 0.000001 -0.000053 -0.000422 -0.005079 -0.005258 14 H -0.000002 -0.000002 0.000063 0.003215 -0.005873 0.007262 15 H -0.000018 -0.000006 0.000084 0.000126 0.007945 -0.006614 13 14 15 1 C 0.392369 0.440802 0.416966 2 C -0.036967 -0.051365 -0.035711 3 C 0.028495 -0.021574 -0.011059 4 C -0.005014 0.005312 0.002798 5 C 0.000088 -0.000882 0.000314 6 H 0.000001 0.000001 0.000009 7 H -0.000003 -0.000002 -0.000018 8 H 0.000001 -0.000002 -0.000006 9 H -0.000053 0.000063 0.000084 10 H -0.000422 0.003215 0.000126 11 H -0.005079 -0.005873 0.007945 12 H -0.005258 0.007262 -0.006614 13 H 0.572353 -0.029149 -0.028611 14 H -0.029149 0.567274 -0.033502 15 H -0.028611 -0.033502 0.570369 Mulliken charges: 1 1 C -0.443440 2 C -0.177362 3 C 0.054253 4 C 0.015129 5 C -0.548708 6 H 0.127610 7 H 0.127778 8 H 0.117120 9 H 0.085510 10 H 0.082351 11 H 0.110485 12 H 0.096692 13 H 0.117249 14 H 0.118421 15 H 0.116910 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.090860 2 C 0.029814 3 C 0.136604 4 C 0.100640 5 C -0.176198 APT charges: 1 1 C 0.101858 2 C 0.149116 3 C -0.023404 4 C 0.019850 5 C 0.068124 6 H -0.029772 7 H -0.029189 8 H -0.022624 9 H 0.000267 10 H -0.002081 11 H -0.066821 12 H -0.053869 13 H -0.050780 14 H -0.030949 15 H -0.029727 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.009598 2 C 0.028426 3 C -0.025485 4 C 0.020117 5 C -0.013460 Electronic spatial extent (au): = 661.7607 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0106 Y= 0.0565 Z= 0.0080 Tot= 0.0581 Quadrupole moment (field-independent basis, Debye-Ang): XX= -32.2499 YY= -33.9377 ZZ= -33.7926 XY= -0.4157 XZ= 0.8569 YZ= 1.4341 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0768 YY= -0.6110 ZZ= -0.4658 XY= -0.4157 XZ= 0.8569 YZ= 1.4341 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7303 YYY= 0.1968 ZZZ= 0.4086 XYY= 0.3724 XXY= 1.9064 XXZ= 0.2393 XZZ= -0.1803 YZZ= -0.5865 YYZ= 0.0161 XYZ= 0.3607 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -747.2170 YYYY= -106.5479 ZZZZ= -82.5004 XXXY= -2.4882 XXXZ= 3.0380 YYYX= -0.5718 YYYZ= 4.3714 ZZZX= 3.2873 ZZZY= 1.0835 XXYY= -142.6998 XXZZ= -138.3318 YYZZ= -29.2392 XXYZ= 0.5675 YYXZ= 0.8632 ZZXY= -1.4579 N-N= 1.685563949646D+02 E-N=-7.919693847495D+02 KE= 1.956128908593D+02 Exact polarizability: 103.441 2.985 72.644 7.595 3.481 72.684 Approx polarizability: 103.358 4.720 78.526 10.930 4.890 80.988 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- 0.0004 0.0005 0.0005 2.7353 6.9848 19.0523 Low frequencies --- 96.7217 174.3171 208.5029 Diagonal vibrational polarizability: 2.1714341 3.9671196 5.0611378 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 -- 96.6674 174.3166 208.5024 Red. masses -- 1.9399 1.9094 1.2094 Frc consts -- 0.0107 0.0342 0.0310 IR Inten -- 0.7521 1.7429 0.3711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 0.02 -0.12 -0.11 0.10 0.02 -0.01 0.03 0.02 2 6 0.02 -0.02 0.10 0.03 -0.06 -0.02 0.02 -0.01 -0.00 3 6 -0.00 -0.09 0.15 0.02 -0.12 0.01 -0.00 -0.05 -0.07 4 6 0.06 0.04 -0.03 -0.01 -0.11 0.06 -0.03 -0.03 -0.04 5 6 0.05 0.04 -0.06 0.08 0.12 -0.05 0.02 0.04 0.06 6 1 -0.03 -0.04 -0.40 -0.02 0.36 0.26 -0.02 0.06 0.03 7 1 0.22 0.32 -0.01 0.08 -0.16 -0.17 -0.00 0.16 0.12 8 1 -0.04 -0.17 0.17 0.25 0.38 -0.35 0.11 -0.03 0.14 9 1 0.12 0.18 -0.19 -0.10 -0.19 0.15 -0.09 -0.03 -0.05 10 1 -0.06 -0.23 0.30 0.06 -0.03 -0.09 -0.01 -0.04 -0.08 11 1 0.15 0.10 0.10 0.09 -0.09 -0.06 -0.03 0.06 0.05 12 1 0.02 -0.09 0.18 0.08 -0.02 -0.09 0.10 -0.06 0.04 13 1 -0.08 0.10 -0.16 -0.06 0.23 -0.11 0.12 0.20 0.53 14 1 -0.13 0.11 -0.24 -0.16 0.03 0.12 -0.42 0.27 -0.22 15 1 -0.25 -0.13 -0.14 -0.23 0.20 0.09 0.26 -0.35 -0.20 4 5 6 A A A Frequencies -- 214.9495 303.8797 409.7269 Red. masses -- 1.3206 1.7894 2.5777 Frc consts -- 0.0360 0.0974 0.2550 IR Inten -- 1.5004 2.1408 2.2365 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.02 -0.01 -0.01 0.21 0.03 -0.05 2 6 -0.00 -0.01 0.03 -0.02 -0.02 -0.12 0.06 0.13 -0.00 3 6 -0.00 -0.02 0.05 0.03 0.03 0.14 -0.11 -0.16 0.08 4 6 0.04 0.10 -0.10 0.02 0.05 0.15 -0.12 -0.09 0.01 5 6 -0.00 -0.03 0.02 -0.04 -0.03 -0.09 -0.09 0.06 -0.02 6 1 0.21 -0.02 0.51 -0.05 -0.04 -0.14 -0.22 0.21 0.05 7 1 -0.33 -0.45 -0.01 0.10 -0.18 -0.21 0.00 0.01 -0.07 8 1 0.06 0.23 -0.28 -0.24 0.07 -0.19 0.02 0.15 -0.12 9 1 0.09 0.23 -0.25 0.10 0.06 0.13 -0.13 0.07 -0.18 10 1 -0.05 -0.16 0.20 0.12 -0.00 0.19 -0.25 -0.32 0.27 11 1 0.01 -0.00 0.03 0.06 -0.27 -0.25 0.11 0.18 0.00 12 1 -0.01 -0.02 0.04 -0.16 0.14 -0.30 0.16 0.09 0.03 13 1 -0.00 0.01 0.06 0.09 0.07 0.35 0.10 -0.21 0.00 14 1 -0.07 0.04 -0.07 -0.25 0.12 -0.13 0.40 0.05 -0.10 15 1 -0.00 -0.10 -0.05 0.26 -0.19 -0.15 0.34 0.02 -0.09 7 8 9 A A A Frequencies -- 487.6888 767.2109 816.5679 Red. masses -- 2.5638 1.2597 1.3834 Frc consts -- 0.3593 0.4369 0.5435 IR Inten -- 0.0863 2.5397 2.0489 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 -0.00 -0.04 -0.02 -0.01 0.00 0.02 -0.04 2 6 -0.17 0.13 -0.04 -0.04 0.02 -0.08 -0.04 -0.00 -0.05 3 6 -0.10 0.07 0.07 0.03 0.02 -0.06 -0.04 -0.08 0.11 4 6 0.07 -0.13 -0.05 -0.00 -0.01 0.08 0.01 0.06 -0.06 5 6 0.21 -0.02 0.02 0.03 -0.02 0.02 0.02 0.02 -0.03 6 1 0.08 0.14 0.12 -0.08 0.05 -0.05 0.22 -0.15 0.02 7 1 0.18 0.09 0.08 0.22 -0.09 -0.09 -0.21 0.04 0.08 8 1 0.49 -0.03 0.02 -0.04 0.07 -0.08 -0.01 -0.08 0.09 9 1 0.21 -0.08 -0.09 0.06 0.25 -0.22 -0.08 -0.29 0.34 10 1 -0.29 0.01 0.11 0.07 -0.23 0.23 0.09 0.24 -0.26 11 1 -0.14 -0.09 -0.15 -0.07 0.49 0.14 0.21 0.28 -0.01 12 1 -0.33 0.25 -0.18 0.05 -0.31 0.31 -0.04 -0.19 0.18 13 1 -0.11 -0.23 0.13 -0.03 -0.03 0.14 -0.03 -0.09 0.19 14 1 0.06 -0.00 -0.05 -0.15 -0.20 0.22 -0.05 -0.16 0.19 15 1 0.14 -0.06 -0.06 0.18 0.23 0.03 0.33 0.27 -0.03 10 11 12 A A A Frequencies -- 882.8133 945.4490 995.8530 Red. masses -- 1.5909 1.9761 1.0727 Frc consts -- 0.7305 1.0407 0.6268 IR Inten -- 3.0539 17.5746 68.6593 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 -0.00 -0.05 0.14 0.06 -0.04 0.00 0.00 0.01 2 6 0.04 -0.10 0.00 -0.08 -0.09 0.04 -0.01 -0.00 -0.01 3 6 -0.05 0.12 0.06 -0.10 -0.01 -0.02 0.02 0.04 -0.04 4 6 0.00 -0.06 -0.03 -0.08 0.06 0.02 0.01 0.02 -0.02 5 6 -0.07 -0.02 -0.02 0.16 -0.01 0.03 -0.01 0.01 -0.03 6 1 -0.22 0.21 0.14 0.30 -0.24 -0.17 0.06 -0.04 0.03 7 1 -0.13 0.21 0.09 0.26 -0.27 -0.12 -0.14 0.08 0.05 8 1 0.32 -0.05 0.01 -0.24 0.04 -0.02 0.05 -0.03 0.02 9 1 0.26 -0.00 -0.07 -0.35 0.03 0.03 -0.06 -0.42 0.49 10 1 -0.13 0.08 0.09 -0.19 -0.05 0.01 -0.07 -0.47 0.54 11 1 0.08 -0.03 0.02 -0.23 -0.11 0.08 -0.10 0.05 0.04 12 1 -0.23 -0.18 0.13 -0.16 -0.11 0.06 0.05 -0.01 -0.01 13 1 0.29 0.43 -0.06 0.26 0.35 -0.17 0.01 0.01 -0.03 14 1 -0.30 -0.13 0.15 -0.05 0.09 -0.05 0.00 0.02 -0.02 15 1 -0.01 0.21 0.06 -0.07 0.07 0.02 -0.04 -0.03 0.01 13 14 15 A A A Frequencies -- 1026.6057 1069.9502 1076.7785 Red. masses -- 1.7168 1.5409 2.1766 Frc consts -- 1.0660 1.0393 1.4869 IR Inten -- 10.6329 1.2921 2.7764 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.14 -0.01 0.00 0.00 -0.00 -0.00 -0.09 0.08 2 6 0.15 0.10 0.00 -0.01 -0.00 0.01 0.10 0.05 -0.12 3 6 -0.04 0.04 -0.00 -0.00 -0.03 0.02 -0.11 0.00 0.06 4 6 -0.01 -0.03 -0.03 0.04 0.10 -0.12 -0.13 0.11 0.04 5 6 0.03 0.04 0.04 -0.03 -0.09 0.12 0.08 -0.09 -0.06 6 1 0.12 -0.13 -0.12 -0.52 0.28 -0.13 0.02 0.04 0.10 7 1 0.08 -0.15 -0.07 0.58 -0.06 -0.14 0.05 0.09 0.04 8 1 -0.28 0.08 -0.00 0.04 0.21 -0.23 0.47 -0.14 -0.01 9 1 -0.29 -0.08 0.01 -0.07 -0.22 0.24 0.01 0.06 0.12 10 1 -0.45 -0.03 0.04 0.01 0.05 -0.06 0.15 0.12 -0.05 11 1 0.38 -0.03 -0.14 0.01 -0.01 -0.00 -0.10 0.23 0.03 12 1 -0.10 0.16 -0.06 -0.03 0.00 0.00 0.50 -0.07 -0.02 13 1 0.06 0.12 0.08 -0.00 -0.00 0.01 0.06 0.09 -0.17 14 1 -0.35 -0.27 0.20 0.00 -0.00 0.00 -0.08 0.06 -0.09 15 1 -0.07 0.07 0.08 0.01 0.01 -0.00 -0.34 -0.26 0.10 16 17 18 A A A Frequencies -- 1097.6273 1176.1374 1276.5026 Red. masses -- 1.8701 2.0342 1.2135 Frc consts -- 1.3275 1.6579 1.1650 IR Inten -- 4.1486 0.5255 0.2170 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.08 -0.04 -0.01 0.04 0.07 -0.02 -0.03 -0.09 2 6 0.07 -0.13 0.08 0.03 -0.12 -0.11 0.01 0.02 0.06 3 6 -0.05 0.10 -0.05 -0.10 0.11 0.07 -0.06 -0.01 -0.00 4 6 -0.10 0.05 0.03 0.07 -0.09 -0.07 -0.00 -0.01 -0.01 5 6 0.06 -0.06 -0.02 -0.01 0.09 0.07 0.01 0.03 0.02 6 1 -0.01 0.03 0.03 0.05 -0.08 -0.14 0.03 -0.03 -0.05 7 1 0.09 0.02 -0.00 0.03 -0.16 -0.05 0.02 -0.06 -0.02 8 1 0.27 -0.07 -0.02 -0.43 0.14 0.01 -0.10 0.04 0.01 9 1 -0.10 0.09 -0.01 0.24 -0.11 -0.03 0.38 -0.03 0.07 10 1 -0.12 -0.06 0.14 -0.22 0.12 0.04 0.19 0.01 0.01 11 1 0.46 -0.19 -0.09 0.04 0.18 0.02 -0.40 -0.19 0.12 12 1 0.15 0.00 -0.09 0.44 -0.28 0.04 0.54 0.21 -0.22 13 1 -0.24 -0.34 0.23 -0.11 -0.15 -0.10 0.05 0.08 0.14 14 1 0.25 -0.03 0.06 0.23 0.18 -0.14 -0.12 -0.20 0.14 15 1 0.39 0.14 -0.14 -0.02 -0.20 -0.04 0.15 0.24 -0.02 19 20 21 A A A Frequencies -- 1320.0288 1334.6406 1367.1772 Red. masses -- 1.2451 1.2956 1.3992 Frc consts -- 1.2783 1.3597 1.5409 IR Inten -- 8.3685 2.0577 0.5513 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.02 0.03 -0.01 0.02 0.04 -0.02 -0.02 2 6 -0.08 0.02 0.04 -0.05 0.00 0.01 -0.14 -0.03 0.02 3 6 -0.03 0.03 -0.01 -0.02 -0.07 -0.09 0.06 0.02 0.02 4 6 -0.05 -0.05 -0.05 -0.01 0.07 0.06 0.07 0.01 0.03 5 6 0.01 0.02 0.03 -0.01 0.01 0.01 -0.01 -0.03 -0.03 6 1 0.02 -0.05 -0.09 0.05 -0.03 0.01 -0.08 0.09 0.11 7 1 0.03 -0.10 -0.03 0.07 -0.01 -0.02 -0.05 0.13 0.06 8 1 -0.04 0.03 0.01 -0.00 0.02 0.01 -0.01 -0.02 -0.02 9 1 0.06 -0.04 -0.05 0.74 0.01 0.19 -0.42 0.07 -0.08 10 1 0.70 -0.06 0.16 -0.41 -0.06 -0.15 -0.37 0.05 -0.07 11 1 0.58 0.10 -0.16 0.38 0.06 -0.12 0.25 0.14 -0.05 12 1 0.07 0.09 -0.06 -0.02 0.00 -0.00 0.63 0.13 -0.22 13 1 0.08 0.09 -0.04 0.03 0.01 -0.05 0.07 0.03 -0.01 14 1 -0.06 0.04 -0.05 -0.05 0.04 -0.03 -0.15 -0.01 -0.01 15 1 -0.11 -0.00 0.07 -0.10 -0.05 0.04 -0.09 0.07 0.05 22 23 24 A A A Frequencies -- 1402.1898 1408.5456 1468.9107 Red. masses -- 1.2207 1.2586 1.0440 Frc consts -- 1.4141 1.4712 1.3272 IR Inten -- 1.6244 3.5583 12.6194 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.09 0.05 0.02 0.02 -0.01 0.00 -0.00 -0.00 2 6 -0.01 0.01 -0.00 -0.01 -0.01 -0.00 -0.00 0.00 -0.00 3 6 0.01 -0.01 -0.00 0.01 0.01 0.01 0.00 0.00 0.00 4 6 0.01 0.00 0.01 0.02 -0.02 -0.01 0.00 0.01 -0.01 5 6 -0.03 0.01 -0.00 -0.13 0.05 0.01 0.01 0.03 -0.04 6 1 0.07 -0.06 0.04 0.40 -0.41 0.08 -0.15 0.34 0.32 7 1 0.09 0.01 -0.04 0.50 -0.09 -0.28 0.13 -0.40 -0.25 8 1 0.08 -0.01 0.01 0.51 -0.05 0.09 -0.13 -0.46 0.53 9 1 -0.03 0.00 0.00 -0.07 -0.01 -0.03 -0.01 -0.03 0.03 10 1 -0.05 -0.01 -0.01 -0.02 0.02 0.01 -0.00 -0.01 0.01 11 1 0.03 -0.01 -0.02 -0.03 0.01 0.01 0.00 -0.04 -0.02 12 1 0.04 -0.01 0.02 0.05 -0.00 -0.01 0.01 -0.02 0.03 13 1 0.19 0.50 -0.18 -0.03 -0.09 0.03 -0.00 -0.01 0.00 14 1 0.39 0.21 -0.35 -0.07 -0.04 0.06 -0.01 0.01 -0.01 15 1 0.46 0.30 0.03 -0.08 -0.05 -0.01 -0.00 0.02 0.01 25 26 27 A A A Frequencies -- 1472.6889 1481.8403 1486.8432 Red. masses -- 1.0607 1.0524 1.0402 Frc consts -- 1.3553 1.3615 1.3548 IR Inten -- 3.5385 17.6127 7.7155 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.00 0.00 -0.00 -0.01 -0.01 -0.05 2 6 0.01 -0.06 0.01 0.01 0.01 -0.00 -0.01 -0.01 -0.02 3 6 -0.00 -0.01 0.00 -0.03 0.00 -0.01 0.00 0.00 0.00 4 6 -0.00 0.00 -0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 -0.00 -0.00 -0.04 -0.03 -0.00 0.00 0.00 6 1 -0.01 0.02 0.01 0.23 0.03 0.57 -0.02 -0.00 -0.06 7 1 0.01 -0.04 -0.02 0.37 0.49 0.04 -0.04 -0.05 -0.00 8 1 -0.00 -0.03 0.04 -0.44 0.04 -0.08 0.05 -0.00 0.01 9 1 0.02 0.00 -0.00 0.02 -0.01 -0.00 -0.01 0.00 0.00 10 1 -0.00 0.01 -0.02 0.11 -0.02 0.02 -0.04 0.00 -0.01 11 1 -0.00 0.53 0.25 0.02 -0.03 -0.02 0.02 0.03 -0.02 12 1 -0.20 0.35 -0.44 -0.03 -0.02 0.03 -0.01 -0.04 0.02 13 1 0.07 0.20 -0.07 0.02 0.04 0.06 0.14 0.19 0.66 14 1 0.18 -0.19 0.22 0.07 -0.04 0.04 0.50 -0.05 -0.03 15 1 0.10 -0.30 -0.15 -0.05 -0.05 -0.01 -0.47 0.06 0.13 28 29 30 A A A Frequencies -- 1497.0361 1721.2260 2996.7737 Red. masses -- 1.0789 5.6460 1.0656 Frc consts -- 1.4245 9.8553 5.6384 IR Inten -- 11.4656 0.6246 51.1327 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 0.01 0.00 0.00 0.01 -0.00 0.00 2 6 0.04 -0.05 0.00 0.06 -0.00 0.02 -0.02 0.05 -0.05 3 6 -0.01 0.00 0.00 -0.41 -0.07 -0.17 -0.00 0.00 0.00 4 6 -0.01 -0.00 -0.00 0.42 0.07 0.17 0.00 -0.00 -0.00 5 6 0.00 -0.00 -0.00 -0.06 0.00 -0.01 -0.00 0.00 -0.00 6 1 0.03 -0.00 0.05 -0.15 0.07 -0.08 0.01 0.01 -0.00 7 1 0.04 0.03 -0.00 -0.18 -0.03 0.03 0.01 -0.01 0.02 8 1 -0.04 0.00 -0.00 0.17 -0.03 0.02 -0.00 -0.01 -0.01 9 1 0.03 -0.00 -0.00 -0.43 0.18 0.04 -0.00 0.01 0.01 10 1 0.01 0.01 -0.01 0.42 -0.18 -0.05 -0.00 -0.02 -0.01 11 1 -0.07 0.30 0.18 0.13 -0.03 -0.03 0.29 -0.34 0.82 12 1 -0.19 0.19 -0.25 -0.17 0.02 0.01 -0.02 -0.26 -0.24 13 1 -0.10 -0.29 0.12 -0.00 -0.03 0.00 -0.05 0.03 0.01 14 1 -0.22 0.32 -0.38 -0.02 0.00 0.01 0.00 -0.01 -0.01 15 1 -0.12 0.49 0.24 -0.03 -0.01 0.01 -0.02 0.02 -0.06 31 32 33 A A A Frequencies -- 3008.4338 3018.0028 3039.6609 Red. masses -- 1.0367 1.0344 1.0947 Frc consts -- 5.5283 5.5511 5.9592 IR Inten -- 52.2736 50.2119 16.8274 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.03 0.04 -0.01 0.00 0.01 0.02 2 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.01 -0.05 -0.07 3 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.01 0.01 4 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 5 6 -0.05 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 6 1 0.41 0.44 -0.21 0.02 0.02 -0.01 0.00 0.00 -0.00 7 1 0.21 -0.23 0.55 0.01 -0.01 0.03 0.01 -0.01 0.02 8 1 -0.02 -0.33 -0.29 -0.00 -0.01 -0.01 -0.00 0.00 0.00 9 1 -0.00 -0.02 -0.02 -0.00 -0.00 -0.00 0.00 -0.02 -0.02 10 1 -0.00 0.02 0.01 0.00 0.02 0.01 0.01 -0.09 -0.08 11 1 -0.01 0.01 -0.03 0.00 0.00 -0.00 0.10 -0.13 0.26 12 1 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.05 0.69 0.58 13 1 0.02 -0.01 -0.00 -0.48 0.24 0.04 0.06 -0.03 0.00 14 1 0.00 0.02 0.02 -0.04 -0.47 -0.39 -0.01 -0.17 -0.14 15 1 -0.01 0.01 -0.02 0.15 -0.20 0.52 -0.05 0.06 -0.15 34 35 36 A A A Frequencies -- 3048.0073 3078.3378 3081.7522 Red. masses -- 1.0995 1.1019 1.0991 Frc consts -- 6.0182 6.1522 6.1503 IR Inten -- 31.5461 65.2832 18.0815 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 0.02 -0.05 -0.07 0.03 -0.02 0.02 2 6 0.00 0.00 0.00 -0.00 -0.01 -0.02 0.00 0.00 0.01 3 6 0.00 0.00 -0.00 -0.00 0.01 0.01 -0.00 -0.00 -0.00 4 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.02 0.02 5 6 0.02 0.06 -0.07 -0.00 -0.00 -0.00 -0.02 -0.05 -0.05 6 1 -0.47 -0.48 0.21 0.02 0.02 -0.01 0.15 0.16 -0.09 7 1 0.25 -0.24 0.61 0.01 -0.01 0.02 0.08 -0.10 0.21 8 1 0.00 0.01 -0.02 0.00 0.04 0.04 0.02 0.55 0.49 9 1 -0.00 -0.00 0.00 0.00 -0.01 -0.01 0.02 -0.23 -0.20 10 1 0.00 0.00 0.00 0.00 -0.09 -0.08 -0.00 0.04 0.03 11 1 -0.00 0.00 -0.01 0.03 -0.04 0.09 -0.02 0.02 -0.05 12 1 -0.00 -0.01 -0.00 0.01 0.18 0.15 -0.00 -0.03 -0.03 13 1 -0.00 0.00 -0.00 -0.36 0.16 0.01 -0.31 0.15 0.03 14 1 0.00 0.00 0.00 0.06 0.58 0.47 0.01 -0.02 -0.01 15 1 0.00 -0.00 0.00 0.12 -0.17 0.39 -0.09 0.12 -0.32 37 38 39 A A A Frequencies -- 3082.0922 3094.0659 3107.3951 Red. masses -- 1.1014 1.0895 1.0886 Frc consts -- 6.1643 6.1454 6.1930 IR Inten -- 60.1750 28.2352 89.0016 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 -0.03 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 2 6 -0.00 0.00 -0.01 -0.00 -0.01 -0.01 -0.00 -0.00 -0.00 3 6 -0.00 0.00 0.00 -0.00 -0.06 -0.05 0.00 -0.02 -0.01 4 6 -0.00 0.01 0.01 0.00 0.02 0.02 0.00 -0.06 -0.05 5 6 -0.01 -0.03 -0.03 0.00 0.01 0.01 -0.01 -0.02 -0.02 6 1 0.09 0.09 -0.05 -0.03 -0.03 0.02 0.07 0.07 -0.04 7 1 0.05 -0.06 0.12 -0.02 0.02 -0.04 0.04 -0.04 0.09 8 1 0.01 0.32 0.28 -0.00 -0.06 -0.05 0.00 0.21 0.18 9 1 0.01 -0.11 -0.10 0.01 -0.19 -0.16 -0.05 0.69 0.59 10 1 0.00 -0.04 -0.03 -0.05 0.72 0.61 -0.02 0.20 0.17 11 1 0.03 -0.03 0.08 0.03 -0.03 0.06 0.00 -0.00 0.01 12 1 0.00 -0.00 -0.00 0.01 0.09 0.08 -0.00 0.04 0.03 13 1 0.58 -0.28 -0.05 0.02 -0.01 -0.00 -0.01 0.00 0.00 14 1 -0.02 -0.03 -0.04 0.01 0.06 0.05 0.00 0.01 0.01 15 1 0.14 -0.19 0.51 0.02 -0.02 0.06 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 368.000 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 6 and mass 12.00000 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 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 70.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 103.934964 867.888441 892.241861 X 0.999998 -0.001439 -0.001241 Y 0.001604 0.989453 0.144842 Z 0.001019 -0.144844 0.989454 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.83335 0.09980 0.09707 Rotational constants (GHZ): 17.36414 2.07946 2.02270 Zero-point vibrational energy 356145.5 (Joules/Mol) 85.12081 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 139.08 250.80 299.99 309.26 437.22 (Kelvin) 589.51 701.68 1103.85 1174.86 1270.17 1360.29 1432.81 1477.06 1539.42 1549.24 1579.24 1692.20 1836.60 1899.23 1920.25 1967.06 2017.44 2026.58 2113.43 2118.87 2132.04 2139.24 2153.90 2476.46 4311.69 4328.47 4342.23 4373.39 4385.40 4429.04 4433.95 4434.44 4451.67 4470.85 Zero-point correction= 0.135649 (Hartree/Particle) Thermal correction to Energy= 0.145222 Thermal correction to Enthalpy= 0.146387 Thermal correction to Gibbs Free Energy= 0.096755 Sum of electronic and zero-point Energies= -196.469136 Sum of electronic and thermal Energies= -196.459562 Sum of electronic and thermal Enthalpies= -196.458397 Sum of electronic and thermal Free Energies= -196.508030 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 91.128 27.990 84.633 Electronic 0.000 0.000 0.000 Translational 1.097 2.981 39.704 Rotational 1.097 2.981 26.517 Vibrational 88.934 22.029 18.412 Vibration 1 0.740 1.964 3.933 Vibration 2 0.759 1.912 2.787 Vibration 3 0.771 1.881 2.447 Vibration 4 0.774 1.874 2.390 Vibration 5 0.815 1.769 1.758 Vibration 6 0.881 1.612 1.251 Vibration 7 0.940 1.481 0.981 Q Log10(Q) Ln(Q) Total Bot 0.877643D-36 -36.056682 -83.023578 Total V=0 0.312120D+15 14.494321 33.374408 Vib (Bot) 0.161487D-48 -48.791862 -112.347415 Vib (Bot) 1 0.263022D+01 0.419993 0.967069 Vib (Bot) 2 0.143927D+01 0.158143 0.364137 Vib (Bot) 3 0.119339D+01 0.076784 0.176802 Vib (Bot) 4 0.115561D+01 0.062812 0.144630 Vib (Bot) 5 0.794152D+00 -0.100096 -0.230480 Vib (Bot) 6 0.562184D+00 -0.250122 -0.575926 Vib (Bot) 7 0.452698D+00 -0.344192 -0.792530 Vib (V=0) 0.574303D+02 1.759141 4.050572 Vib (V=0) 1 0.317733D+01 0.502062 1.156040 Vib (V=0) 2 0.202365D+01 0.306135 0.704902 Vib (V=0) 3 0.179391D+01 0.253800 0.584395 Vib (V=0) 4 0.175914D+01 0.245301 0.564826 Vib (V=0) 5 0.143844D+01 0.157893 0.363562 Vib (V=0) 6 0.125236D+01 0.097730 0.225032 Vib (V=0) 7 0.117449D+01 0.069849 0.160833 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.390266D+08 7.591361 17.479755 Rotational 0.139258D+06 5.143819 11.844081 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074339 0.000038351 -0.000154103 2 6 -0.000102003 -0.000034044 0.000159291 3 6 0.000084496 0.000005983 0.000050245 4 6 -0.000097719 -0.000019741 -0.000037080 5 6 0.000115631 0.000143154 -0.000049498 6 1 -0.000026102 -0.000044170 0.000009965 7 1 -0.000026597 -0.000040996 0.000018114 8 1 -0.000053620 -0.000031982 -0.000000633 9 1 0.000018212 0.000031156 -0.000008715 10 1 -0.000027654 -0.000026386 0.000014572 11 1 0.000038706 0.000022039 -0.000018116 12 1 0.000066198 0.000015054 -0.000019928 13 1 -0.000019350 -0.000025958 0.000012479 14 1 -0.000013803 -0.000023238 0.000048272 15 1 -0.000030734 -0.000009221 -0.000024866 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159291 RMS 0.000057858 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000119936 RMS 0.000030530 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 --- 0.00231 0.00240 0.00260 0.01684 0.02065 Eigenvalues --- 0.03074 0.03999 0.04291 0.04499 0.04534 Eigenvalues --- 0.05617 0.05706 0.07735 0.10480 0.11272 Eigenvalues --- 0.11881 0.12008 0.12400 0.13322 0.14013 Eigenvalues --- 0.14272 0.15477 0.16683 0.18054 0.19792 Eigenvalues --- 0.27835 0.30102 0.30917 0.32166 0.32378 Eigenvalues --- 0.32883 0.33027 0.33094 0.33366 0.33957 Eigenvalues --- 0.34104 0.34147 0.34414 0.60838 Angle between quadratic step and forces= 67.70 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00085364 RMS(Int)= 0.00000036 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90139 0.00012 0.00000 0.00055 0.00055 2.90194 R2 2.06479 0.00001 0.00000 0.00005 0.00005 2.06483 R3 2.06625 -0.00004 0.00000 -0.00016 -0.00016 2.06609 R4 2.06516 0.00000 0.00000 -0.00001 -0.00001 2.06515 R5 2.83869 -0.00001 0.00000 0.00002 0.00002 2.83870 R6 2.07284 -0.00001 0.00000 -0.00006 -0.00006 2.07278 R7 2.06764 -0.00005 0.00000 -0.00020 -0.00020 2.06745 R8 2.51560 -0.00009 0.00000 -0.00013 -0.00013 2.51546 R9 2.06073 -0.00004 0.00000 -0.00013 -0.00013 2.06060 R10 2.83447 -0.00000 0.00000 0.00009 0.00009 2.83456 R11 2.05887 -0.00004 0.00000 -0.00012 -0.00012 2.05875 R12 2.06912 0.00001 0.00000 0.00005 0.00005 2.06917 R13 2.06901 0.00001 0.00000 0.00005 0.00005 2.06907 R14 2.06379 -0.00005 0.00000 -0.00022 -0.00022 2.06358 A1 1.93740 -0.00003 0.00000 -0.00034 -0.00034 1.93706 A2 1.93884 -0.00005 0.00000 -0.00031 -0.00031 1.93853 A3 1.93696 0.00005 0.00000 0.00026 0.00026 1.93721 A4 1.88112 0.00004 0.00000 0.00033 0.00033 1.88145 A5 1.88658 -0.00002 0.00000 -0.00024 -0.00024 1.88634 A6 1.88062 0.00001 0.00000 0.00033 0.00033 1.88095 A7 1.97200 0.00002 0.00000 -0.00001 -0.00001 1.97199 A8 1.89359 -0.00001 0.00000 -0.00025 -0.00025 1.89334 A9 1.91708 -0.00000 0.00000 -0.00002 -0.00002 1.91706 A10 1.90575 -0.00002 0.00000 -0.00012 -0.00012 1.90563 A11 1.91238 -0.00002 0.00000 -0.00022 -0.00022 1.91216 A12 1.85954 0.00003 0.00000 0.00066 0.00066 1.86019 A13 2.19012 -0.00004 0.00000 -0.00027 -0.00027 2.18986 A14 2.02214 0.00002 0.00000 0.00012 0.00012 2.02226 A15 2.07087 0.00002 0.00000 0.00015 0.00015 2.07102 A16 2.18858 -0.00003 0.00000 -0.00018 -0.00018 2.18840 A17 2.06870 0.00001 0.00000 0.00009 0.00009 2.06879 A18 2.02590 0.00002 0.00000 0.00009 0.00009 2.02599 A19 1.94034 -0.00003 0.00000 -0.00031 -0.00031 1.94004 A20 1.94031 -0.00003 0.00000 -0.00028 -0.00028 1.94002 A21 1.94659 -0.00002 0.00000 -0.00005 -0.00005 1.94654 A22 1.85874 -0.00000 0.00000 -0.00034 -0.00034 1.85840 A23 1.88704 0.00004 0.00000 0.00050 0.00050 1.88754 A24 1.88744 0.00004 0.00000 0.00051 0.00051 1.88795 D1 -3.10183 -0.00000 0.00000 0.00041 0.00041 -3.10142 D2 -0.98603 -0.00002 0.00000 0.00008 0.00008 -0.98595 D3 1.04024 0.00001 0.00000 0.00072 0.00072 1.04096 D4 -1.00901 -0.00001 0.00000 0.00039 0.00039 -1.00861 D5 1.10680 -0.00002 0.00000 0.00006 0.00006 1.10686 D6 3.13307 0.00001 0.00000 0.00069 0.00069 3.13377 D7 1.08289 0.00001 0.00000 0.00077 0.00077 1.08367 D8 -3.08449 -0.00000 0.00000 0.00044 0.00044 -3.08405 D9 -1.05821 0.00003 0.00000 0.00107 0.00107 -1.05714 D10 -2.09557 0.00000 0.00000 0.00148 0.00148 -2.09409 D11 1.03562 0.00000 0.00000 0.00139 0.00139 1.03701 D12 2.07871 0.00001 0.00000 0.00189 0.00189 2.08060 D13 -1.07328 0.00001 0.00000 0.00180 0.00180 -1.07148 D14 0.04816 -0.00000 0.00000 0.00129 0.00129 0.04945 D15 -3.10384 -0.00000 0.00000 0.00120 0.00120 -3.10264 D16 3.13715 -0.00000 0.00000 -0.00019 -0.00019 3.13696 D17 -0.00707 -0.00000 0.00000 -0.00023 -0.00023 -0.00730 D18 0.00622 -0.00000 0.00000 -0.00010 -0.00010 0.00612 D19 -3.13800 -0.00000 0.00000 -0.00014 -0.00014 -3.13814 D20 2.10266 0.00002 0.00000 0.00051 0.00051 2.10317 D21 -2.11294 -0.00002 0.00000 -0.00031 -0.00031 -2.11324 D22 -0.00489 0.00000 0.00000 0.00012 0.00012 -0.00477 D23 -1.03636 0.00002 0.00000 0.00055 0.00055 -1.03581 D24 1.03122 -0.00002 0.00000 -0.00026 -0.00026 1.03096 D25 3.13926 0.00000 0.00000 0.00016 0.00016 3.13943 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.002356 0.001800 NO RMS Displacement 0.000854 0.001200 YES Predicted change in Energy=-2.096057D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5356 -DE/DX = 0.0001 ! ! R2 R(1,13) 1.0927 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0933 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0928 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5022 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0969 -DE/DX = 0.0 ! ! R7 R(2,12) 1.094 -DE/DX = -0.0001 ! ! R8 R(3,4) 1.3311 -DE/DX = -0.0001 ! ! R9 R(3,10) 1.0904 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0894 -DE/DX = 0.0 ! ! R12 R(5,6) 1.095 -DE/DX = 0.0 ! ! R13 R(5,7) 1.0949 -DE/DX = 0.0 ! ! R14 R(5,8) 1.092 -DE/DX = -0.0001 ! ! A1 A(2,1,13) 110.9854 -DE/DX = 0.0 ! ! A2 A(2,1,14) 111.0696 -DE/DX = 0.0 ! ! A3 A(2,1,15) 110.9942 -DE/DX = 0.0 ! ! A4 A(13,1,14) 107.7989 -DE/DX = 0.0 ! ! A5 A(13,1,15) 108.0791 -DE/DX = 0.0 ! ! A6 A(14,1,15) 107.7704 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.9866 -DE/DX = 0.0 ! ! A8 A(1,2,11) 108.4803 -DE/DX = 0.0 ! ! A9 A(1,2,12) 109.8393 -DE/DX = 0.0 ! ! A10 A(3,2,11) 109.1848 -DE/DX = 0.0 ! ! A11 A(3,2,12) 109.5585 -DE/DX = 0.0 ! ! A12 A(11,2,12) 106.5813 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.4695 -DE/DX = 0.0 ! ! A14 A(2,3,10) 115.8672 -DE/DX = 0.0 ! ! A15 A(4,3,10) 118.6606 -DE/DX = 0.0 ! ! A16 A(3,4,5) 125.3862 -DE/DX = 0.0 ! ! A17 A(3,4,9) 118.5329 -DE/DX = 0.0 ! ! A18 A(5,4,9) 116.0807 -DE/DX = 0.0 ! ! A19 A(4,5,6) 111.1559 -DE/DX = 0.0 ! ! A20 A(4,5,7) 111.1552 -DE/DX = 0.0 ! ! A21 A(4,5,8) 111.5287 -DE/DX = 0.0 ! ! A22 A(6,5,7) 106.4785 -DE/DX = 0.0 ! ! A23 A(6,5,8) 108.1478 -DE/DX = 0.0 ! ! A24 A(7,5,8) 108.1716 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -177.6983 -DE/DX = 0.0 ! ! D2 D(13,1,2,11) -56.4906 -DE/DX = 0.0 ! ! D3 D(13,1,2,12) 59.6426 -DE/DX = 0.0 ! ! D4 D(14,1,2,3) -57.7894 -DE/DX = 0.0 ! ! D5 D(14,1,2,11) 63.4183 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 179.5515 -DE/DX = 0.0 ! ! D7 D(15,1,2,3) 62.0895 -DE/DX = 0.0 ! ! D8 D(15,1,2,11) -176.7028 -DE/DX = 0.0 ! ! D9 D(15,1,2,12) -60.5696 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -119.9824 -DE/DX = 0.0 ! ! D11 D(1,2,3,10) 59.4166 -DE/DX = 0.0 ! ! D12 D(11,2,3,4) 119.2097 -DE/DX = 0.0 ! ! D13 D(11,2,3,10) -61.3913 -DE/DX = 0.0 ! ! D14 D(12,2,3,4) 2.8331 -DE/DX = 0.0 ! ! D15 D(12,2,3,10) -177.768 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) 179.7345 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -0.4183 -DE/DX = 0.0 ! ! D18 D(10,3,4,5) 0.3509 -DE/DX = 0.0 ! ! D19 D(10,3,4,9) -179.8019 -DE/DX = 0.0 ! ! D20 D(3,4,5,6) 120.503 -DE/DX = 0.0 ! ! D21 D(3,4,5,7) -121.0798 -DE/DX = 0.0 ! ! D22 D(3,4,5,8) -0.2736 -DE/DX = 0.0 ! ! D23 D(9,4,5,6) -59.3476 -DE/DX = 0.0 ! ! D24 D(9,4,5,7) 59.0696 -DE/DX = 0.0 ! ! D25 D(9,4,5,8) 179.8759 -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 0.228498D-01 0.580783D-01 0.193728D+00 x -0.129973D-01 -0.330358D-01 -0.110195D+00 y -0.903210D-02 -0.229573D-01 -0.765774D-01 z 0.164804D-01 0.418891D-01 0.139727D+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 0.829232D+02 0.122879D+02 0.136722D+02 aniso 0.344002D+02 0.509758D+01 0.567182D+01 xx 0.847175D+02 0.125538D+02 0.139680D+02 yx -0.753241D+01 -0.111619D+01 -0.124193D+01 yy 0.793237D+02 0.117546D+02 0.130787D+02 zx 0.136815D+02 0.202739D+01 0.225578D+01 zy -0.118667D+02 -0.175847D+01 -0.195656D+01 zz 0.847282D+02 0.125554D+02 0.139698D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00195996 0.00029015 -0.00039492 6 1.64865518 1.14503505 2.09318219 6 4.40102900 1.24367354 1.40554635 6 6.26132351 0.10649361 2.66028022 6 9.00747758 0.19915496 1.96438361 1 10.13874084 1.01438947 3.49307598 1 9.75725479 -1.69943764 1.62674394 1 9.32027004 1.32544910 0.26354125 1 5.78962505 -0.98771385 4.33931867 1 4.86805395 2.33456083 -0.27922902 1 0.97502597 3.06574260 2.48532112 1 1.40991272 0.06878763 3.84242411 1 -1.99681112 0.02764347 0.53173230 1 0.19508179 1.05806113 -1.76438837 1 0.53450075 -1.95804740 -0.37724202 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.228498D-01 0.580783D-01 0.193728D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.228498D-01 0.580783D-01 0.193728D+00 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 0.829232D+02 0.122879D+02 0.136722D+02 aniso 0.344002D+02 0.509758D+01 0.567182D+01 xx 0.100629D+03 0.149117D+02 0.165915D+02 yx -0.719635D+01 -0.106639D+01 -0.118652D+01 yy 0.721068D+02 0.106851D+02 0.118888D+02 zx 0.895642D+01 0.132720D+01 0.147671D+01 zy -0.484472D+01 -0.717913D+00 -0.798786D+00 zz 0.760336D+02 0.112670D+02 0.125362D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\Freq\RB3LYP\6-311+G(2d,p)\C5H10\ESSELMAN\22-May-2 025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G( 2d,p) Freq\\C5H10 trans 2-pentene C1 (H2O,95C)\\0,1\C,-0.0007433922,0. 0003576927,-0.0006799906\C,-0.0007677836,-0.0008796472,1.5346664635\C, 1.3821062779,0.0001577171,2.1213228149\C,1.8824145447,-0.9380363584,2. 9223026276\C,3.2655156218,-0.9377169562,3.5026836651\H,3.2351320449,-0 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KINETICS FACT --------- = ------- MECHANISM FICTION Job cpu time: 0 days 0 hours 16 minutes 3.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 1.0 seconds. File lengths (MBytes): RWF= 81 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu May 22 08:48:47 2025.