Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262212/Gau-3741.inp" -scrdir="/scratch/webmo-1704971/262212/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3742. 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; ------------------------------------------------ C5H11(+1) syn 3-pentyl carbocation C1 (H2O, 95C) ------------------------------------------------ Symbolic Z-matrix: Charge = 1 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 4 B9 5 A8 6 D7 0 H 3 B10 2 A9 1 D8 0 H 2 B11 1 A10 3 D9 0 H 2 B12 1 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 Variables: B1 1.52001 B2 1.44126 B3 1.43158 B4 1.5257 B5 1.08868 B6 1.09031 B7 1.0902 B8 1.09139 B9 1.12802 B10 1.0898 B11 1.10051 B12 1.11466 B13 1.08911 B14 1.09088 B15 1.09081 A1 120.26782 A2 126.90982 A3 118.54717 A4 109.8245 A5 111.47035 A6 109.84156 A7 114.88691 A8 109.37799 A9 115.7595 A10 113.83258 A11 111.99927 A12 109.25377 A13 111.08058 A14 111.80807 D1 -2.65535 D2 -158.67366 D3 -165.34862 D4 -44.9215 D5 75.62628 D6 56.81307 D7 -58.36193 D8 174.81256 D9 130.04894 D10 -117.40434 D11 177.1685 D12 -63.75787 D13 57.7465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.52 estimate D2E/DX2 ! ! R2 R(1,14) 1.0891 estimate D2E/DX2 ! ! R3 R(1,15) 1.0909 estimate D2E/DX2 ! ! R4 R(1,16) 1.0908 estimate D2E/DX2 ! ! R5 R(2,3) 1.4413 estimate D2E/DX2 ! ! R6 R(2,12) 1.1005 estimate D2E/DX2 ! ! R7 R(2,13) 1.1147 estimate D2E/DX2 ! ! R8 R(3,4) 1.4316 estimate D2E/DX2 ! ! R9 R(3,11) 1.0898 estimate D2E/DX2 ! ! R10 R(4,5) 1.5257 estimate D2E/DX2 ! ! R11 R(4,9) 1.0914 estimate D2E/DX2 ! ! R12 R(4,10) 1.128 estimate D2E/DX2 ! ! R13 R(5,6) 1.0887 estimate D2E/DX2 ! ! R14 R(5,7) 1.0903 estimate D2E/DX2 ! ! R15 R(5,8) 1.0902 estimate D2E/DX2 ! ! A1 A(2,1,14) 109.2538 estimate D2E/DX2 ! ! A2 A(2,1,15) 111.0806 estimate D2E/DX2 ! ! A3 A(2,1,16) 111.8081 estimate D2E/DX2 ! ! A4 A(14,1,15) 108.0259 estimate D2E/DX2 ! ! A5 A(14,1,16) 107.9429 estimate D2E/DX2 ! ! A6 A(15,1,16) 108.607 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.2678 estimate D2E/DX2 ! ! A8 A(1,2,12) 113.8326 estimate D2E/DX2 ! ! A9 A(1,2,13) 111.9993 estimate D2E/DX2 ! ! A10 A(3,2,12) 107.7385 estimate D2E/DX2 ! ! A11 A(3,2,13) 100.3562 estimate D2E/DX2 ! ! A12 A(12,2,13) 100.0113 estimate D2E/DX2 ! ! A13 A(2,3,4) 126.9098 estimate D2E/DX2 ! ! A14 A(2,3,11) 115.7595 estimate D2E/DX2 ! ! A15 A(4,3,11) 117.2853 estimate D2E/DX2 ! ! A16 A(3,4,5) 118.5472 estimate D2E/DX2 ! ! A17 A(3,4,9) 112.9274 estimate D2E/DX2 ! ! A18 A(3,4,10) 94.7916 estimate D2E/DX2 ! ! A19 A(5,4,9) 114.8869 estimate D2E/DX2 ! ! A20 A(5,4,10) 109.378 estimate D2E/DX2 ! ! A21 A(9,4,10) 102.9672 estimate D2E/DX2 ! ! A22 A(4,5,6) 109.8245 estimate D2E/DX2 ! ! A23 A(4,5,7) 111.4703 estimate D2E/DX2 ! ! A24 A(4,5,8) 109.8416 estimate D2E/DX2 ! ! A25 A(6,5,7) 108.6167 estimate D2E/DX2 ! ! A26 A(6,5,8) 108.3144 estimate D2E/DX2 ! ! A27 A(7,5,8) 108.7037 estimate D2E/DX2 ! ! D1 D(14,1,2,3) 177.1685 estimate D2E/DX2 ! ! D2 D(14,1,2,12) -52.7826 estimate D2E/DX2 ! ! D3 D(14,1,2,13) 59.7642 estimate D2E/DX2 ! ! D4 D(15,1,2,3) -63.7579 estimate D2E/DX2 ! ! D5 D(15,1,2,12) 66.2911 estimate D2E/DX2 ! ! D6 D(15,1,2,13) 178.8378 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 57.7465 estimate D2E/DX2 ! ! D8 D(16,1,2,12) -172.2046 estimate D2E/DX2 ! ! D9 D(16,1,2,13) -59.6578 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -2.6554 estimate D2E/DX2 ! ! D11 D(1,2,3,11) 174.8126 estimate D2E/DX2 ! ! D12 D(12,2,3,4) -135.3334 estimate D2E/DX2 ! ! D13 D(12,2,3,11) 42.1345 estimate D2E/DX2 ! ! D14 D(13,2,3,4) 120.5439 estimate D2E/DX2 ! ! D15 D(13,2,3,11) -61.9882 estimate D2E/DX2 ! ! D16 D(2,3,4,5) -158.6737 estimate D2E/DX2 ! ! D17 D(2,3,4,9) -20.0594 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 86.1979 estimate D2E/DX2 ! ! D19 D(11,3,4,5) 23.8923 estimate D2E/DX2 ! ! D20 D(11,3,4,9) 162.5066 estimate D2E/DX2 ! ! D21 D(11,3,4,10) -91.2361 estimate D2E/DX2 ! ! D22 D(3,4,5,6) -165.3486 estimate D2E/DX2 ! ! D23 D(3,4,5,7) -44.9215 estimate D2E/DX2 ! ! D24 D(3,4,5,8) 75.6263 estimate D2E/DX2 ! ! D25 D(9,4,5,6) 56.8131 estimate D2E/DX2 ! ! D26 D(9,4,5,7) 177.2402 estimate D2E/DX2 ! ! D27 D(9,4,5,8) -62.212 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -58.3619 estimate D2E/DX2 ! ! D29 D(10,4,5,7) 62.0652 estimate D2E/DX2 ! ! D30 D(10,4,5,8) -177.387 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= 82 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 1.520013 3 6 0 1.244788 0.000000 2.246471 4 6 0 2.563674 -0.053030 1.692258 5 6 0 3.708644 -0.532187 2.579504 6 1 0 4.662594 -0.276963 2.121183 7 1 0 3.664690 -0.076018 3.568825 8 1 0 3.661428 -1.615575 2.691662 9 1 0 2.580784 -0.439445 0.671711 10 1 0 2.647738 1.061808 1.542240 11 1 0 1.161152 0.088742 3.329429 12 1 0 -0.647735 0.770603 1.964693 13 1 0 -0.475686 -0.917520 1.937559 14 1 0 -1.026938 -0.050792 -0.359137 15 1 0 0.450067 0.912962 -0.392367 16 1 0 0.540469 -0.856475 -0.405235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.520013 0.000000 3 C 2.568293 1.441263 0.000000 4 C 3.072291 2.570001 1.431581 0.000000 5 C 4.548748 3.893557 2.542581 1.525698 0.000000 6 H 5.129903 4.709341 3.431297 2.153970 1.088676 7 H 5.115882 4.199210 2.758681 2.175838 1.090312 8 H 4.822985 4.170000 2.940820 2.155323 1.090201 9 H 2.702731 2.751940 2.111366 1.091386 2.218184 10 H 3.242909 2.852797 1.895164 1.128023 2.177672 11 H 3.527215 2.151775 1.089802 2.160439 2.727207 12 H 2.207579 1.100513 2.062734 3.326521 4.588387 13 H 2.195963 1.114659 1.974158 3.169420 4.250787 14 H 1.089110 2.142052 3.457241 4.135301 5.594022 15 H 1.090877 2.166393 2.903197 3.121880 4.640991 16 H 1.090813 2.175371 2.874224 3.022972 4.364764 6 7 8 9 10 6 H 0.000000 7 H 1.769706 0.000000 8 H 1.766256 1.771909 0.000000 9 H 2.541909 3.114515 2.575126 0.000000 10 H 2.487393 2.536904 3.084982 1.736682 0.000000 11 H 3.722055 2.520349 3.092381 3.059052 2.520087 12 H 5.414931 4.678356 4.979077 3.682302 3.335178 13 H 5.181307 4.529003 4.262823 3.342594 3.718843 14 H 6.210790 6.118896 5.808330 3.772182 4.284432 15 H 5.047696 5.196434 5.120310 2.738836 2.931658 16 H 4.869347 5.114981 4.461770 2.344486 3.451530 11 12 13 14 15 11 H 0.000000 12 H 2.366329 0.000000 13 H 2.372573 1.697085 0.000000 14 H 4.291005 2.493726 2.515931 0.000000 15 H 3.877725 2.604067 3.104230 1.763936 0.000000 16 H 3.902102 3.110590 2.554404 1.762956 1.771792 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 -2.083580 -0.697210 0.055532 2 6 0 -1.379645 0.649977 0.053839 3 6 0 0.052821 0.720956 -0.088438 4 6 0 0.962805 -0.379964 -0.185023 5 6 0 2.430353 -0.145289 0.159917 6 1 0 3.032213 -0.977345 -0.201557 7 1 0 2.803635 0.775337 -0.289403 8 1 0 2.550402 -0.080111 1.241526 9 1 0 0.544364 -1.312307 0.198080 10 1 0 0.854484 -0.494030 -1.302024 11 1 0 0.471725 1.723856 -0.168306 12 1 0 -1.822054 1.382001 -0.638652 13 1 0 -1.512227 1.191578 1.019010 14 1 0 -3.148976 -0.545516 0.223104 15 1 0 -1.961433 -1.204941 -0.902227 16 1 0 -1.708658 -1.349344 0.845486 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6330397 2.3857814 2.1318545 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.6069844605 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 -2.083580 -0.697210 0.055532 2 C 2 1.9255 1.100 -1.379645 0.649977 0.053839 3 C 3 1.9255 1.100 0.052821 0.720956 -0.088438 4 C 4 1.9255 1.100 0.962805 -0.379964 -0.185023 5 C 5 1.9255 1.100 2.430353 -0.145289 0.159917 6 H 6 1.4430 1.100 3.032213 -0.977345 -0.201557 7 H 7 1.4430 1.100 2.803635 0.775337 -0.289403 8 H 8 1.4430 1.100 2.550402 -0.080111 1.241526 9 H 9 1.4430 1.100 0.544364 -1.312307 0.198080 10 H 10 1.4430 1.100 0.854484 -0.494030 -1.302024 11 H 11 1.4430 1.100 0.471725 1.723856 -0.168306 12 H 12 1.4430 1.100 -1.822054 1.382001 -0.638652 13 H 13 1.4430 1.100 -1.512227 1.191578 1.019010 14 H 14 1.4430 1.100 -3.148976 -0.545516 0.223104 15 H 15 1.4430 1.100 -1.961433 -1.204941 -0.902227 16 H 16 1.4430 1.100 -1.708658 -1.349344 0.845486 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.72D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 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= 4509228. Iteration 1 A*A^-1 deviation from unit magnitude is 3.55D-15 for 942. Iteration 1 A*A^-1 deviation from orthogonality is 3.32D-15 for 1144 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 376. Iteration 1 A^-1*A deviation from orthogonality is 2.22D-15 for 1050 637. Error on total polarization charges = 0.00841 SCF Done: E(RB3LYP) = -196.993002333 A.U. after 11 cycles NFock= 11 Conv=0.47D-08 -V/T= 2.0054 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.31965 -10.23468 -10.23195 -10.18977 -10.18693 Alpha occ. eigenvalues -- -0.89730 -0.81329 -0.73016 -0.68438 -0.60622 Alpha occ. eigenvalues -- -0.53149 -0.50784 -0.49398 -0.47419 -0.42453 Alpha occ. eigenvalues -- -0.41598 -0.40403 -0.39514 -0.38903 -0.38353 Alpha virt. eigenvalues -- -0.15442 -0.00445 0.01256 0.01794 0.02991 Alpha virt. eigenvalues -- 0.04269 0.04769 0.05555 0.05888 0.06694 Alpha virt. eigenvalues -- 0.07985 0.08229 0.09408 0.09814 0.11088 Alpha virt. eigenvalues -- 0.11449 0.12463 0.13347 0.14088 0.14608 Alpha virt. eigenvalues -- 0.15814 0.16013 0.16487 0.18011 0.19297 Alpha virt. eigenvalues -- 0.20030 0.20168 0.21167 0.22337 0.22790 Alpha virt. eigenvalues -- 0.23369 0.23903 0.25964 0.26341 0.29122 Alpha virt. eigenvalues -- 0.30597 0.36627 0.37715 0.38928 0.40324 Alpha virt. eigenvalues -- 0.42859 0.44609 0.45427 0.46685 0.47925 Alpha virt. eigenvalues -- 0.49557 0.50951 0.52352 0.53581 0.54437 Alpha virt. eigenvalues -- 0.55174 0.56078 0.57652 0.58092 0.59807 Alpha virt. eigenvalues -- 0.61120 0.62283 0.63985 0.64857 0.65636 Alpha virt. eigenvalues -- 0.67202 0.68500 0.69193 0.72379 0.73323 Alpha virt. eigenvalues -- 0.77605 0.80369 0.82653 0.83344 0.86281 Alpha virt. eigenvalues -- 0.87684 0.90369 0.91942 0.96744 1.01534 Alpha virt. eigenvalues -- 1.03777 1.05934 1.09492 1.12624 1.13111 Alpha virt. eigenvalues -- 1.15051 1.17508 1.19761 1.22446 1.25179 Alpha virt. eigenvalues -- 1.27088 1.29351 1.30605 1.33439 1.39570 Alpha virt. eigenvalues -- 1.43427 1.44756 1.46014 1.54796 1.65301 Alpha virt. eigenvalues -- 1.66562 1.69649 1.69933 1.75568 1.78621 Alpha virt. eigenvalues -- 1.80248 1.85039 1.87143 1.97234 1.98338 Alpha virt. eigenvalues -- 2.00727 2.03667 2.09429 2.10589 2.15542 Alpha virt. eigenvalues -- 2.16204 2.21284 2.23812 2.24562 2.26167 Alpha virt. eigenvalues -- 2.28021 2.31754 2.32950 2.34466 2.35913 Alpha virt. eigenvalues -- 2.38579 2.41341 2.43461 2.48734 2.52169 Alpha virt. eigenvalues -- 2.56731 2.62336 2.63952 2.64556 2.67199 Alpha virt. eigenvalues -- 2.72175 2.72610 2.76688 2.79405 2.81463 Alpha virt. eigenvalues -- 2.83328 2.91127 2.96414 3.06939 3.12213 Alpha virt. eigenvalues -- 3.15372 3.18990 3.20935 3.21408 3.25066 Alpha virt. eigenvalues -- 3.27291 3.30257 3.34430 3.36354 3.37753 Alpha virt. eigenvalues -- 3.40253 3.40945 3.43329 3.45239 3.47940 Alpha virt. eigenvalues -- 3.49940 3.50630 3.54507 3.55328 3.58709 Alpha virt. eigenvalues -- 3.59247 3.65211 3.71978 3.72843 3.74740 Alpha virt. eigenvalues -- 3.86125 4.13189 4.15788 4.21545 4.22240 Alpha virt. eigenvalues -- 4.23271 4.23656 4.34295 4.44319 4.51606 Alpha virt. eigenvalues -- 4.77534 23.73639 23.88011 23.88865 24.01619 Alpha virt. eigenvalues -- 24.07102 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.268417 0.081982 0.079691 -0.113841 -0.006428 0.000753 2 C 0.081982 5.301121 0.149135 0.018599 0.002398 -0.003661 3 C 0.079691 0.149135 4.801857 0.267234 -0.006399 0.023540 4 C -0.113841 0.018599 0.267234 5.286163 0.158926 -0.042059 5 C -0.006428 0.002398 -0.006399 0.158926 5.163652 0.402136 6 H 0.000753 -0.003661 0.023540 -0.042059 0.402136 0.525468 7 H -0.001160 0.011242 -0.018852 -0.043690 0.421710 -0.023180 8 H 0.000304 -0.007169 -0.019172 -0.019797 0.417285 -0.023976 9 H -0.001622 0.024392 -0.065621 0.416090 -0.030208 -0.002651 10 H -0.002195 -0.013704 -0.018778 0.375314 -0.022051 -0.006031 11 H 0.002317 0.005092 0.357453 -0.019644 -0.008112 -0.000206 12 H -0.035919 0.413598 -0.045959 0.011272 -0.002151 0.000016 13 H -0.029130 0.388844 -0.015984 -0.018675 0.004325 0.000009 14 H 0.389637 -0.034366 0.021506 0.002847 0.000225 -0.000001 15 H 0.425032 -0.046458 -0.008019 -0.003100 0.004128 0.000007 16 H 0.427766 -0.037626 -0.014118 0.000039 -0.006356 0.000017 7 8 9 10 11 12 1 C -0.001160 0.000304 -0.001622 -0.002195 0.002317 -0.035919 2 C 0.011242 -0.007169 0.024392 -0.013704 0.005092 0.413598 3 C -0.018852 -0.019172 -0.065621 -0.018778 0.357453 -0.045959 4 C -0.043690 -0.019797 0.416090 0.375314 -0.019644 0.011272 5 C 0.421710 0.417285 -0.030208 -0.022051 -0.008112 -0.002151 6 H -0.023180 -0.023976 -0.002651 -0.006031 -0.000206 0.000016 7 H 0.526215 -0.026292 0.004960 -0.003454 0.004075 -0.000010 8 H -0.026292 0.518506 -0.003444 0.004783 0.000631 -0.000046 9 H 0.004960 -0.003444 0.491185 -0.018530 0.004316 0.000279 10 H -0.003454 0.004783 -0.018530 0.444594 0.001113 -0.002213 11 H 0.004075 0.000631 0.004316 0.001113 0.458879 -0.004121 12 H -0.000010 -0.000046 0.000279 -0.002213 -0.004121 0.482102 13 H -0.000064 0.000191 -0.000953 0.001096 -0.002621 -0.018283 14 H 0.000002 -0.000001 0.000084 -0.000037 -0.000108 -0.004161 15 H -0.000007 0.000012 -0.001773 0.001759 -0.000163 -0.003074 16 H -0.000004 -0.000035 0.002806 -0.000629 -0.000134 0.005235 13 14 15 16 1 C -0.029130 0.389637 0.425032 0.427766 2 C 0.388844 -0.034366 -0.046458 -0.037626 3 C -0.015984 0.021506 -0.008019 -0.014118 4 C -0.018675 0.002847 -0.003100 0.000039 5 C 0.004325 0.000225 0.004128 -0.006356 6 H 0.000009 -0.000001 0.000007 0.000017 7 H -0.000064 0.000002 -0.000007 -0.000004 8 H 0.000191 -0.000001 0.000012 -0.000035 9 H -0.000953 0.000084 -0.001773 0.002806 10 H 0.001096 -0.000037 0.001759 -0.000629 11 H -0.002621 -0.000108 -0.000163 -0.000134 12 H -0.018283 -0.004161 -0.003074 0.005235 13 H 0.467435 -0.004577 0.005207 -0.004393 14 H -0.004577 0.519160 -0.022032 -0.021287 15 H 0.005207 -0.022032 0.520123 -0.030122 16 H -0.004393 -0.021287 -0.030122 0.523575 Mulliken charges: 1 1 C -0.485605 2 C -0.253420 3 C 0.512486 4 C -0.275678 5 C -0.493080 6 H 0.149821 7 H 0.148508 8 H 0.158219 9 H 0.180689 10 H 0.258963 11 H 0.201233 12 H 0.203433 13 H 0.227574 14 H 0.153110 15 H 0.158482 16 H 0.155266 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.018748 2 C 0.177586 3 C 0.713719 4 C 0.163974 5 C -0.036532 Electronic spatial extent (au): = 612.1333 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2869 Y= 1.9362 Z= -0.5362 Tot= 2.0294 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9279 YY= -25.9289 ZZ= -28.8577 XY= -1.8373 XZ= -0.9655 YZ= 0.2884 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6436 YY= -0.3574 ZZ= -3.2862 XY= -1.8373 XZ= -0.9655 YZ= 0.2884 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1613 YYY= 6.7189 ZZZ= -1.1215 XYY= -0.9159 XXY= 1.9925 XXZ= 0.1637 XZZ= -0.0924 YZZ= 0.8414 YYZ= -0.5482 XYZ= -0.0744 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -572.1109 YYYY= -120.7409 ZZZZ= -54.1327 XXXY= -9.6124 XXXZ= -3.3925 YYYX= -4.3094 YYYZ= -1.6859 ZZZX= -0.5700 ZZZY= 2.7296 XXYY= -116.6377 XXZZ= -109.8540 YYZZ= -28.8353 XXYZ= 0.4291 YYXZ= -1.8388 ZZXY= -2.6863 N-N= 1.796069844605D+02 E-N=-8.056778612287D+02 KE= 1.959369785791D+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 -0.000093588 -0.000047360 0.000036300 2 6 0.000518615 0.000252317 -0.000393020 3 6 -0.000408107 -0.000214297 0.000047741 4 6 -0.000269621 0.000312012 -0.000678769 5 6 0.000269082 -0.000180415 0.000255698 6 1 -0.000032072 0.000041976 -0.000022547 7 1 -0.000037045 0.000038745 -0.000023638 8 1 -0.000024351 0.000036411 -0.000019542 9 1 0.000056276 -0.000069473 0.000128662 10 1 0.000091088 -0.000093120 0.000315174 11 1 0.000022490 0.000143745 -0.000005663 12 1 -0.000064167 -0.000111197 0.000104845 13 1 -0.000061702 -0.000171549 0.000216349 14 1 0.000008629 0.000004127 -0.000037985 15 1 -0.000004009 0.000025105 0.000007428 16 1 0.000028483 0.000032972 0.000068967 ------------------------------------------------------------------- Cartesian Forces: Max 0.000678769 RMS 0.000193798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000292106 RMS 0.000084920 Search for a local minimum. Step number 1 out of a maximum of 82 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 --- 0.00426 0.00501 0.01543 0.01610 0.01671 Eigenvalues --- 0.03326 0.03412 0.05132 0.05491 0.05519 Eigenvalues --- 0.05575 0.05775 0.05806 0.10809 0.11184 Eigenvalues --- 0.13874 0.13987 0.15989 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21787 Eigenvalues --- 0.21883 0.22002 0.29824 0.30365 0.30764 Eigenvalues --- 0.32112 0.33625 0.34653 0.34711 0.34719 Eigenvalues --- 0.34777 0.34789 0.34836 0.34916 0.34966 Eigenvalues --- 0.39413 0.40763 RFO step: Lambda=-4.98790681D-06 EMin= 4.26017874D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00237874 RMS(Int)= 0.00000295 Iteration 2 RMS(Cart)= 0.00000358 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87241 -0.00010 0.00000 -0.00031 -0.00031 2.87210 R2 2.05812 0.00001 0.00000 0.00002 0.00002 2.05814 R3 2.06146 0.00001 0.00000 0.00004 0.00004 2.06150 R4 2.06134 -0.00004 0.00000 -0.00012 -0.00012 2.06121 R5 2.72359 -0.00029 0.00000 -0.00074 -0.00074 2.72285 R6 2.07967 0.00001 0.00000 0.00003 0.00003 2.07970 R7 2.10640 0.00024 0.00000 0.00075 0.00075 2.10715 R8 2.70530 0.00009 0.00000 0.00022 0.00022 2.70551 R9 2.05943 0.00000 0.00000 0.00001 0.00001 2.05944 R10 2.88315 0.00026 0.00000 0.00088 0.00088 2.88403 R11 2.06242 -0.00009 0.00000 -0.00026 -0.00026 2.06217 R12 2.13165 -0.00013 0.00000 -0.00043 -0.00043 2.13122 R13 2.05730 -0.00001 0.00000 -0.00002 -0.00002 2.05728 R14 2.06039 -0.00001 0.00000 -0.00004 -0.00004 2.06035 R15 2.06018 -0.00003 0.00000 -0.00008 -0.00008 2.06010 A1 1.90684 0.00006 0.00000 0.00050 0.00050 1.90734 A2 1.93872 -0.00001 0.00000 -0.00012 -0.00012 1.93860 A3 1.95142 -0.00010 0.00000 -0.00068 -0.00068 1.95074 A4 1.88541 -0.00002 0.00000 -0.00002 -0.00002 1.88539 A5 1.88396 0.00003 0.00000 0.00029 0.00029 1.88425 A6 1.89555 0.00004 0.00000 0.00005 0.00005 1.89560 A7 2.09907 0.00013 0.00000 0.00078 0.00078 2.09985 A8 1.98675 0.00002 0.00000 0.00070 0.00070 1.98745 A9 1.95476 0.00009 0.00000 0.00047 0.00047 1.95522 A10 1.88039 -0.00006 0.00000 0.00013 0.00013 1.88052 A11 1.75155 -0.00017 0.00000 -0.00155 -0.00155 1.74999 A12 1.74553 -0.00006 0.00000 -0.00113 -0.00113 1.74440 A13 2.21499 0.00002 0.00000 0.00007 0.00007 2.21506 A14 2.02038 0.00002 0.00000 0.00013 0.00013 2.02052 A15 2.04702 -0.00004 0.00000 -0.00024 -0.00024 2.04678 A16 2.06904 -0.00008 0.00000 -0.00064 -0.00064 2.06840 A17 1.97095 0.00010 0.00000 0.00051 0.00051 1.97147 A18 1.65443 0.00007 0.00000 0.00019 0.00019 1.65462 A19 2.00515 -0.00005 0.00000 -0.00045 -0.00045 2.00470 A20 1.90901 -0.00013 0.00000 -0.00123 -0.00123 1.90777 A21 1.79712 0.00014 0.00000 0.00205 0.00205 1.79917 A22 1.91680 -0.00006 0.00000 -0.00039 -0.00039 1.91641 A23 1.94552 -0.00006 0.00000 -0.00037 -0.00037 1.94515 A24 1.91710 -0.00002 0.00000 -0.00009 -0.00009 1.91701 A25 1.89572 0.00005 0.00000 0.00017 0.00017 1.89589 A26 1.89044 0.00005 0.00000 0.00034 0.00034 1.89078 A27 1.89724 0.00005 0.00000 0.00036 0.00036 1.89760 D1 3.09217 -0.00004 0.00000 -0.00227 -0.00227 3.08991 D2 -0.92123 0.00002 0.00000 -0.00044 -0.00044 -0.92166 D3 1.04308 0.00001 0.00000 -0.00112 -0.00112 1.04196 D4 -1.11278 -0.00003 0.00000 -0.00205 -0.00205 -1.11483 D5 1.15700 0.00003 0.00000 -0.00021 -0.00021 1.15678 D6 3.12131 0.00002 0.00000 -0.00090 -0.00090 3.12041 D7 1.00787 -0.00006 0.00000 -0.00254 -0.00254 1.00533 D8 -3.00554 0.00000 0.00000 -0.00071 -0.00071 -3.00624 D9 -1.04123 -0.00001 0.00000 -0.00139 -0.00139 -1.04262 D10 -0.04634 0.00001 0.00000 0.00038 0.00038 -0.04597 D11 3.05105 -0.00001 0.00000 -0.00070 -0.00070 3.05035 D12 -2.36201 -0.00008 0.00000 -0.00159 -0.00158 -2.36360 D13 0.73539 -0.00010 0.00000 -0.00266 -0.00266 0.73272 D14 2.10389 0.00007 0.00000 0.00019 0.00019 2.10408 D15 -1.08190 0.00005 0.00000 -0.00089 -0.00089 -1.08279 D16 -2.76938 0.00003 0.00000 0.00317 0.00317 -2.76621 D17 -0.35010 -0.00003 0.00000 0.00227 0.00227 -0.34783 D18 1.50444 0.00017 0.00000 0.00474 0.00474 1.50918 D19 0.41700 0.00005 0.00000 0.00425 0.00426 0.42125 D20 2.83628 -0.00002 0.00000 0.00335 0.00335 2.83963 D21 -1.59237 0.00019 0.00000 0.00582 0.00582 -1.58655 D22 -2.88588 0.00002 0.00000 -0.00087 -0.00087 -2.88675 D23 -0.78403 -0.00000 0.00000 -0.00115 -0.00115 -0.78518 D24 1.31993 0.00001 0.00000 -0.00099 -0.00099 1.31894 D25 0.99158 0.00002 0.00000 -0.00033 -0.00033 0.99125 D26 3.09342 0.00001 0.00000 -0.00061 -0.00061 3.09282 D27 -1.08580 0.00002 0.00000 -0.00045 -0.00045 -1.08626 D28 -1.01861 -0.00003 0.00000 -0.00180 -0.00180 -1.02041 D29 1.08324 -0.00005 0.00000 -0.00208 -0.00208 1.08116 D30 -3.09599 -0.00004 0.00000 -0.00193 -0.00193 -3.09791 Item Value Threshold Converged? Maximum Force 0.000292 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.007215 0.001800 NO RMS Displacement 0.002379 0.001200 NO Predicted change in Energy=-2.494114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000548 -0.000901 -0.000287 2 6 0 0.000538 0.000573 1.519560 3 6 0 1.244938 0.001578 2.245903 4 6 0 2.564029 -0.051243 1.691859 5 6 0 3.708116 -0.533601 2.579312 6 1 0 4.662500 -0.278931 2.121615 7 1 0 3.664094 -0.078458 3.569082 8 1 0 3.659071 -1.617031 2.689839 9 1 0 2.581744 -0.436082 0.670872 10 1 0 2.649881 1.063775 1.545963 11 1 0 1.161382 0.092031 3.328733 12 1 0 -0.648286 0.770038 1.964667 13 1 0 -0.473653 -0.917354 1.938968 14 1 0 -1.027441 -0.054609 -0.359161 15 1 0 0.447179 0.912768 -0.393744 16 1 0 0.542126 -0.856443 -0.404371 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519848 0.000000 3 C 2.568387 1.440871 0.000000 4 C 3.072937 2.569797 1.431696 0.000000 5 C 4.548878 3.892886 2.542602 1.526165 0.000000 6 H 5.130671 4.708979 3.431306 2.154092 1.088665 7 H 5.116250 4.198623 2.758537 2.175972 1.090293 8 H 4.820940 4.167861 2.940241 2.155638 1.090157 9 H 2.703344 2.752012 2.111710 1.091251 2.218190 10 H 3.247953 2.854841 1.895268 1.127794 2.176989 11 H 3.527193 2.151519 1.089809 2.160394 2.727436 12 H 2.207930 1.100531 2.062504 3.326844 4.588628 13 H 2.196457 1.115056 1.972867 3.168394 4.247882 14 H 1.089121 2.142283 3.457343 4.135861 5.593707 15 H 1.090899 2.166176 2.904207 3.124117 4.643786 16 H 1.090747 2.174696 2.872994 3.021691 4.362349 6 7 8 9 10 6 H 0.000000 7 H 1.769792 0.000000 8 H 1.766425 1.772089 0.000000 9 H 2.541436 3.114322 2.575171 0.000000 10 H 2.486939 2.535022 3.084418 1.737814 0.000000 11 H 3.721905 2.520001 3.093143 3.059503 2.517575 12 H 5.415664 4.678752 4.977681 3.682625 3.337589 13 H 5.178901 4.525701 4.258259 3.342925 3.719649 14 H 6.211280 6.119000 5.805252 3.772626 4.289869 15 H 5.051347 5.199525 5.120997 2.740286 2.938905 16 H 4.867403 5.112756 4.457351 2.343692 3.454515 11 12 13 14 15 11 H 0.000000 12 H 2.365432 0.000000 13 H 2.371423 1.696599 0.000000 14 H 4.291038 2.494790 2.516427 0.000000 15 H 3.878212 2.604326 3.104645 1.763950 0.000000 16 H 3.901172 3.110444 2.554751 1.763099 1.771789 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 -2.084019 -0.696985 0.056006 2 6 0 -1.379265 0.649587 0.054078 3 6 0 0.052708 0.720745 -0.089098 4 6 0 0.962855 -0.380070 -0.187038 5 6 0 2.430066 -0.145420 0.161403 6 1 0 3.032594 -0.976826 -0.200419 7 1 0 2.803656 0.776010 -0.285963 8 1 0 2.547770 -0.081950 1.243327 9 1 0 0.544527 -1.313358 0.193492 10 1 0 0.857979 -0.490160 -1.304536 11 1 0 0.471515 1.723638 -0.169666 12 1 0 -1.822279 1.383161 -0.636413 13 1 0 -1.509580 1.191162 1.020031 14 1 0 -3.148946 -0.545331 0.226636 15 1 0 -1.964553 -1.203606 -0.902703 16 1 0 -1.706750 -1.349887 0.844116 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6297132 2.3856617 2.1320910 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.6062426368 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 -2.084019 -0.696985 0.056006 2 C 2 1.9255 1.100 -1.379265 0.649587 0.054078 3 C 3 1.9255 1.100 0.052708 0.720745 -0.089098 4 C 4 1.9255 1.100 0.962855 -0.380070 -0.187038 5 C 5 1.9255 1.100 2.430066 -0.145420 0.161403 6 H 6 1.4430 1.100 3.032594 -0.976826 -0.200419 7 H 7 1.4430 1.100 2.803656 0.776010 -0.285963 8 H 8 1.4430 1.100 2.547770 -0.081950 1.243327 9 H 9 1.4430 1.100 0.544527 -1.313358 0.193492 10 H 10 1.4430 1.100 0.857979 -0.490160 -1.304536 11 H 11 1.4430 1.100 0.471515 1.723638 -0.169666 12 H 12 1.4430 1.100 -1.822279 1.383161 -0.636413 13 H 13 1.4430 1.100 -1.509580 1.191162 1.020031 14 H 14 1.4430 1.100 -3.148946 -0.545331 0.226636 15 H 15 1.4430 1.100 -1.964553 -1.203606 -0.902703 16 H 16 1.4430 1.100 -1.706750 -1.349887 0.844116 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.73D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262212/Gau-3742.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000353 0.000006 0.000031 Ang= -0.04 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= 4516587. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 569. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 923 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 588. Iteration 1 A^-1*A deviation from orthogonality is 1.79D-15 for 841 622. Error on total polarization charges = 0.00841 SCF Done: E(RB3LYP) = -196.993006712 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0054 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 -0.000035646 -0.000041191 0.000031246 2 6 0.000230535 0.000142469 -0.000182887 3 6 -0.000229501 -0.000035186 0.000016301 4 6 -0.000128593 0.000113777 -0.000452228 5 6 0.000140125 -0.000095483 0.000152332 6 1 -0.000019486 0.000028246 -0.000007506 7 1 -0.000016059 0.000020676 -0.000003911 8 1 -0.000012091 0.000023892 -0.000007756 9 1 0.000043812 -0.000023368 0.000086175 10 1 0.000050931 -0.000039211 0.000217086 11 1 0.000014487 0.000077304 -0.000014108 12 1 -0.000059452 -0.000089742 0.000053514 13 1 -0.000029193 -0.000101407 0.000096662 14 1 0.000017277 -0.000007901 -0.000004209 15 1 0.000013128 0.000014832 0.000026821 16 1 0.000019726 0.000012293 -0.000007532 ------------------------------------------------------------------- Cartesian Forces: Max 0.000452228 RMS 0.000107841 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000154663 RMS 0.000049130 Search for a local minimum. Step number 2 out of a maximum of 82 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= -4.38D-06 DEPred=-2.49D-06 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-02 DXNew= 5.0454D-01 3.8300D-02 Trust test= 1.76D+00 RLast= 1.28D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00402 0.00503 0.00836 0.01558 0.01702 Eigenvalues --- 0.03225 0.03340 0.04898 0.05196 0.05529 Eigenvalues --- 0.05579 0.05779 0.05810 0.09710 0.11161 Eigenvalues --- 0.13835 0.13959 0.15835 0.15991 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16679 0.21660 Eigenvalues --- 0.21953 0.22454 0.28795 0.30298 0.30711 Eigenvalues --- 0.31838 0.33626 0.34558 0.34711 0.34759 Eigenvalues --- 0.34781 0.34787 0.34848 0.34948 0.34966 Eigenvalues --- 0.38912 0.40768 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-6.80936362D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -2.00000 Iteration 1 RMS(Cart)= 0.00550770 RMS(Int)= 0.00001440 Iteration 2 RMS(Cart)= 0.00001783 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87210 -0.00007 -0.00063 -0.00007 -0.00070 2.87140 R2 2.05814 -0.00001 0.00004 -0.00012 -0.00008 2.05806 R3 2.06150 0.00001 0.00008 -0.00003 0.00005 2.06155 R4 2.06121 -0.00000 -0.00025 0.00018 -0.00007 2.06115 R5 2.72285 -0.00015 -0.00148 0.00024 -0.00124 2.72161 R6 2.07970 0.00000 0.00007 -0.00003 0.00004 2.07974 R7 2.10715 0.00013 0.00150 -0.00021 0.00130 2.10845 R8 2.70551 0.00009 0.00044 0.00020 0.00063 2.70615 R9 2.05944 -0.00001 0.00003 -0.00008 -0.00005 2.05939 R10 2.88403 0.00015 0.00177 -0.00008 0.00168 2.88572 R11 2.06217 -0.00007 -0.00051 -0.00008 -0.00059 2.06158 R12 2.13122 -0.00007 -0.00086 0.00012 -0.00074 2.13048 R13 2.05728 -0.00001 -0.00004 -0.00001 -0.00005 2.05723 R14 2.06035 -0.00000 -0.00007 0.00003 -0.00004 2.06032 R15 2.06010 -0.00002 -0.00017 0.00001 -0.00015 2.05995 A1 1.90734 0.00001 0.00101 -0.00060 0.00041 1.90775 A2 1.93860 -0.00004 -0.00025 -0.00062 -0.00087 1.93773 A3 1.95074 0.00001 -0.00135 0.00121 -0.00014 1.95060 A4 1.88539 0.00002 -0.00004 0.00032 0.00029 1.88567 A5 1.88425 0.00000 0.00058 -0.00022 0.00036 1.88461 A6 1.89560 0.00001 0.00010 -0.00010 -0.00000 1.89560 A7 2.09985 0.00002 0.00156 -0.00070 0.00086 2.10071 A8 1.98745 0.00002 0.00140 -0.00001 0.00139 1.98884 A9 1.95522 0.00005 0.00094 -0.00030 0.00064 1.95587 A10 1.88052 -0.00000 0.00026 0.00063 0.00089 1.88141 A11 1.74999 -0.00007 -0.00310 0.00047 -0.00263 1.74737 A12 1.74440 -0.00004 -0.00226 0.00007 -0.00219 1.74221 A13 2.21506 0.00004 0.00014 0.00034 0.00048 2.21554 A14 2.02052 0.00000 0.00026 -0.00005 0.00021 2.02073 A15 2.04678 -0.00004 -0.00048 -0.00016 -0.00065 2.04613 A16 2.06840 -0.00007 -0.00128 -0.00021 -0.00149 2.06691 A17 1.97147 0.00007 0.00102 0.00032 0.00134 1.97281 A18 1.65462 0.00004 0.00038 -0.00029 0.00008 1.65470 A19 2.00470 -0.00003 -0.00090 0.00011 -0.00079 2.00391 A20 1.90777 -0.00008 -0.00247 -0.00009 -0.00255 1.90522 A21 1.79917 0.00009 0.00411 0.00009 0.00420 1.80336 A22 1.91641 -0.00003 -0.00077 0.00003 -0.00074 1.91567 A23 1.94515 -0.00002 -0.00074 0.00030 -0.00044 1.94471 A24 1.91701 -0.00001 -0.00017 -0.00002 -0.00019 1.91682 A25 1.89589 0.00002 0.00035 -0.00008 0.00027 1.89616 A26 1.89078 0.00002 0.00067 -0.00011 0.00056 1.89134 A27 1.89760 0.00002 0.00073 -0.00015 0.00058 1.89818 D1 3.08991 -0.00002 -0.00454 0.00158 -0.00296 3.08695 D2 -0.92166 0.00002 -0.00087 0.00182 0.00095 -0.92071 D3 1.04196 0.00001 -0.00224 0.00172 -0.00053 1.04144 D4 -1.11483 -0.00002 -0.00409 0.00122 -0.00288 -1.11771 D5 1.15678 0.00002 -0.00043 0.00146 0.00103 1.15782 D6 3.12041 0.00001 -0.00180 0.00135 -0.00045 3.11996 D7 1.00533 -0.00003 -0.00508 0.00150 -0.00358 1.00174 D8 -3.00624 0.00001 -0.00141 0.00174 0.00032 -3.00592 D9 -1.04262 -0.00000 -0.00278 0.00163 -0.00115 -1.04377 D10 -0.04597 -0.00001 0.00075 -0.00287 -0.00212 -0.04808 D11 3.05035 -0.00000 -0.00140 0.00048 -0.00093 3.04943 D12 -2.36360 -0.00006 -0.00317 -0.00286 -0.00603 -2.36963 D13 0.73272 -0.00005 -0.00532 0.00048 -0.00484 0.72788 D14 2.10408 0.00001 0.00038 -0.00329 -0.00291 2.10116 D15 -1.08279 0.00002 -0.00178 0.00006 -0.00172 -1.08451 D16 -2.76621 0.00004 0.00634 0.00288 0.00923 -2.75698 D17 -0.34783 -0.00000 0.00454 0.00322 0.00776 -0.34008 D18 1.50918 0.00013 0.00948 0.00325 0.01273 1.52190 D19 0.42125 0.00003 0.00851 -0.00051 0.00800 0.42926 D20 2.83963 -0.00001 0.00671 -0.00018 0.00653 2.84616 D21 -1.58655 0.00012 0.01164 -0.00015 0.01150 -1.57505 D22 -2.88675 0.00001 -0.00174 -0.00064 -0.00238 -2.88912 D23 -0.78518 0.00000 -0.00230 -0.00052 -0.00282 -0.78799 D24 1.31894 0.00001 -0.00198 -0.00052 -0.00250 1.31643 D25 0.99125 0.00001 -0.00066 -0.00106 -0.00172 0.98953 D26 3.09282 0.00000 -0.00122 -0.00094 -0.00216 3.09066 D27 -1.08626 0.00001 -0.00090 -0.00093 -0.00184 -1.08809 D28 -1.02041 -0.00003 -0.00361 -0.00117 -0.00478 -1.02519 D29 1.08116 -0.00003 -0.00417 -0.00106 -0.00522 1.07594 D30 -3.09791 -0.00003 -0.00385 -0.00105 -0.00490 -3.10282 Item Value Threshold Converged? Maximum Force 0.000155 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.015349 0.001800 NO RMS Displacement 0.005507 0.001200 NO Predicted change in Energy=-3.405016D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001440 -0.003082 -0.000608 2 6 0 0.001385 0.001518 1.518859 3 6 0 1.245426 0.006657 2.244501 4 6 0 2.564987 -0.046909 1.690785 5 6 0 3.706596 -0.536787 2.578843 6 1 0 4.662203 -0.284731 2.122318 7 1 0 3.663235 -0.083444 3.569446 8 1 0 3.652500 -1.620188 2.686481 9 1 0 2.583904 -0.428191 0.668818 10 1 0 2.655276 1.068479 1.553698 11 1 0 1.162261 0.100049 3.327082 12 1 0 -0.651163 0.767516 1.964551 13 1 0 -0.468302 -0.918020 1.941618 14 1 0 -1.028275 -0.062732 -0.358585 15 1 0 0.441420 0.912336 -0.395584 16 1 0 0.545657 -0.856361 -0.403416 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519477 0.000000 3 C 2.568129 1.440215 0.000000 4 C 3.073969 2.569817 1.432031 0.000000 5 C 4.548400 3.891263 2.542533 1.527055 0.000000 6 H 5.131833 4.708431 3.431355 2.154319 1.088637 7 H 5.116795 4.197769 2.758514 2.176430 1.090272 8 H 4.815263 4.162200 2.938703 2.156224 1.090078 9 H 2.704229 2.752567 2.112675 1.090941 2.218204 10 H 3.259180 2.860551 1.895350 1.127402 2.175563 11 H 3.526806 2.151049 1.089780 2.160256 2.727465 12 H 2.208577 1.100551 2.062602 3.328942 4.590057 13 H 2.197115 1.115742 1.970692 3.165848 4.240421 14 H 1.089080 2.142224 3.456962 4.136629 5.592156 15 H 1.090927 2.165252 2.904605 3.127719 4.648500 16 H 1.090713 2.174242 2.871574 3.019700 4.357469 6 7 8 9 10 6 H 0.000000 7 H 1.769924 0.000000 8 H 1.766698 1.772377 0.000000 9 H 2.540191 3.114073 2.575601 0.000000 10 H 2.486415 2.531037 3.083275 1.740152 0.000000 11 H 3.721439 2.519382 3.093683 3.060470 2.512338 12 H 5.418853 4.681224 4.974317 3.684331 3.345432 13 H 5.172599 4.518400 4.246042 3.343040 3.722015 14 H 6.211738 6.118833 5.797219 3.773188 4.301745 15 H 5.058439 5.205107 5.120922 2.742299 2.953852 16 H 4.863336 5.108847 4.447850 2.342534 3.462051 11 12 13 14 15 11 H 0.000000 12 H 2.364426 0.000000 13 H 2.369538 1.695581 0.000000 14 H 4.290581 2.495693 2.517146 0.000000 15 H 3.877843 2.604793 3.104885 1.764122 0.000000 16 H 3.900197 3.110726 2.555601 1.763269 1.771783 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 -2.084475 -0.696610 0.057067 2 6 0 -1.378607 0.648959 0.055179 3 6 0 0.052316 0.720161 -0.091821 4 6 0 0.963049 -0.380427 -0.191743 5 6 0 2.429115 -0.145456 0.165099 6 1 0 3.033497 -0.975671 -0.196283 7 1 0 2.803927 0.777385 -0.278267 8 1 0 2.540985 -0.084892 1.247728 9 1 0 0.544894 -1.315851 0.182796 10 1 0 0.866167 -0.481974 -1.310375 11 1 0 0.471115 1.722987 -0.172866 12 1 0 -1.824206 1.386295 -0.629649 13 1 0 -1.503255 1.188972 1.023544 14 1 0 -3.148334 -0.544876 0.233918 15 1 0 -1.970160 -1.199889 -0.904060 16 1 0 -1.703023 -1.352250 0.840830 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6185090 2.3857689 2.1329538 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.6054341688 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 -2.084475 -0.696610 0.057067 2 C 2 1.9255 1.100 -1.378607 0.648959 0.055179 3 C 3 1.9255 1.100 0.052316 0.720161 -0.091821 4 C 4 1.9255 1.100 0.963049 -0.380427 -0.191743 5 C 5 1.9255 1.100 2.429115 -0.145456 0.165099 6 H 6 1.4430 1.100 3.033497 -0.975671 -0.196283 7 H 7 1.4430 1.100 2.803927 0.777385 -0.278267 8 H 8 1.4430 1.100 2.540985 -0.084892 1.247728 9 H 9 1.4430 1.100 0.544894 -1.315851 0.182796 10 H 10 1.4430 1.100 0.866167 -0.481974 -1.310375 11 H 11 1.4430 1.100 0.471115 1.722987 -0.172866 12 H 12 1.4430 1.100 -1.824206 1.386295 -0.629649 13 H 13 1.4430 1.100 -1.503255 1.188972 1.023544 14 H 14 1.4430 1.100 -3.148334 -0.544876 0.233918 15 H 15 1.4430 1.100 -1.970160 -1.199889 -0.904060 16 H 16 1.4430 1.100 -1.703023 -1.352250 0.840830 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.74D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262212/Gau-3742.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000810 0.000031 0.000028 Ang= -0.09 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= 4516587. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 945. Iteration 1 A*A^-1 deviation from orthogonality is 1.48D-15 for 1180 22. Iteration 1 A^-1*A deviation from unit magnitude is 2.44D-15 for 218. Iteration 1 A^-1*A deviation from orthogonality is 1.67D-15 for 1004 593. Error on total polarization charges = 0.00841 SCF Done: E(RB3LYP) = -196.993011261 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0054 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 0.000030014 0.000017885 -0.000037275 2 6 -0.000168963 0.000016093 0.000158756 3 6 0.000085130 -0.000104890 -0.000009910 4 6 0.000007170 -0.000107662 0.000034264 5 6 -0.000063127 0.000045233 -0.000011907 6 1 0.000003482 0.000010353 0.000013834 7 1 0.000005146 -0.000006678 0.000015333 8 1 0.000004221 -0.000000793 0.000008595 9 1 -0.000002381 0.000051256 -0.000001546 10 1 0.000001684 0.000065990 0.000012350 11 1 0.000016131 0.000066516 -0.000006641 12 1 -0.000019496 -0.000034779 -0.000065971 13 1 0.000082045 -0.000013831 -0.000070225 14 1 0.000005874 -0.000008413 -0.000008979 15 1 0.000018348 -0.000000350 0.000004804 16 1 -0.000005280 0.000004069 -0.000035483 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168963 RMS 0.000051273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073492 RMS 0.000024520 Search for a local minimum. Step number 3 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.55D-06 DEPred=-3.41D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.86D-02 DXNew= 5.0454D-01 8.5754D-02 Trust test= 1.34D+00 RLast= 2.86D-02 DXMaxT set to 3.00D-01 ITU= 1 1 0 Eigenvalues --- 0.00377 0.00516 0.00689 0.01600 0.01710 Eigenvalues --- 0.03222 0.03352 0.05100 0.05178 0.05536 Eigenvalues --- 0.05585 0.05784 0.05810 0.09947 0.11299 Eigenvalues --- 0.13835 0.14013 0.15837 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.16801 0.21627 Eigenvalues --- 0.21969 0.22575 0.29395 0.30398 0.30871 Eigenvalues --- 0.32079 0.33658 0.34544 0.34711 0.34760 Eigenvalues --- 0.34781 0.34793 0.34850 0.34950 0.34966 Eigenvalues --- 0.39466 0.40785 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-6.93545470D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99818 0.48166 -0.47984 Iteration 1 RMS(Cart)= 0.00089721 RMS(Int)= 0.00000074 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87140 0.00005 -0.00015 0.00020 0.00005 2.87145 R2 2.05806 0.00000 0.00001 -0.00001 -0.00000 2.05806 R3 2.06155 0.00000 0.00002 -0.00001 0.00001 2.06156 R4 2.06115 0.00000 -0.00006 0.00004 -0.00002 2.06113 R5 2.72161 0.00007 -0.00035 0.00032 -0.00003 2.72158 R6 2.07974 -0.00003 0.00002 -0.00008 -0.00007 2.07967 R7 2.10845 -0.00006 0.00036 -0.00031 0.00005 2.10850 R8 2.70615 -0.00004 0.00010 -0.00011 -0.00000 2.70614 R9 2.05939 -0.00000 0.00001 -0.00001 -0.00001 2.05938 R10 2.88572 -0.00004 0.00042 -0.00029 0.00013 2.88585 R11 2.06158 -0.00001 -0.00012 0.00002 -0.00010 2.06148 R12 2.13048 0.00006 -0.00021 0.00025 0.00005 2.13053 R13 2.05723 0.00000 -0.00001 0.00001 -0.00000 2.05723 R14 2.06032 0.00000 -0.00002 0.00001 -0.00000 2.06031 R15 2.05995 0.00001 -0.00004 0.00004 -0.00000 2.05995 A1 1.90775 -0.00001 0.00024 -0.00021 0.00003 1.90778 A2 1.93773 -0.00001 -0.00006 -0.00006 -0.00012 1.93761 A3 1.95060 0.00004 -0.00032 0.00044 0.00012 1.95072 A4 1.88567 0.00001 -0.00001 0.00008 0.00007 1.88574 A5 1.88461 -0.00002 0.00014 -0.00019 -0.00006 1.88456 A6 1.89560 -0.00001 0.00002 -0.00006 -0.00004 1.89556 A7 2.10071 -0.00004 0.00037 -0.00041 -0.00004 2.10067 A8 1.98884 -0.00004 0.00033 -0.00036 -0.00003 1.98881 A9 1.95587 0.00000 0.00022 -0.00022 0.00001 1.95587 A10 1.88141 0.00007 0.00006 0.00045 0.00051 1.88191 A11 1.74737 -0.00000 -0.00074 0.00019 -0.00055 1.74682 A12 1.74221 0.00003 -0.00054 0.00060 0.00007 1.74227 A13 2.21554 0.00002 0.00003 0.00007 0.00010 2.21564 A14 2.02073 0.00002 0.00006 0.00005 0.00011 2.02084 A15 2.04613 -0.00003 -0.00011 -0.00013 -0.00024 2.04589 A16 2.06691 -0.00003 -0.00030 -0.00000 -0.00031 2.06660 A17 1.97281 0.00000 0.00024 -0.00005 0.00019 1.97300 A18 1.65470 0.00001 0.00009 -0.00005 0.00003 1.65474 A19 2.00391 0.00003 -0.00021 0.00026 0.00004 2.00395 A20 1.90522 0.00000 -0.00059 0.00021 -0.00037 1.90485 A21 1.80336 -0.00001 0.00098 -0.00050 0.00048 1.80384 A22 1.91567 0.00000 -0.00018 0.00011 -0.00008 1.91560 A23 1.94471 0.00002 -0.00018 0.00023 0.00005 1.94476 A24 1.91682 0.00000 -0.00004 0.00000 -0.00004 1.91678 A25 1.89616 -0.00001 0.00008 -0.00007 0.00001 1.89617 A26 1.89134 -0.00000 0.00016 -0.00012 0.00004 1.89139 A27 1.89818 -0.00001 0.00017 -0.00016 0.00001 1.89820 D1 3.08695 -0.00001 -0.00108 0.00143 0.00034 3.08729 D2 -0.92071 0.00001 -0.00021 0.00127 0.00106 -0.91965 D3 1.04144 0.00002 -0.00054 0.00166 0.00113 1.04256 D4 -1.11771 -0.00001 -0.00098 0.00135 0.00037 -1.11734 D5 1.15782 0.00001 -0.00010 0.00120 0.00109 1.15891 D6 3.11996 0.00002 -0.00043 0.00159 0.00116 3.12112 D7 1.00174 -0.00001 -0.00121 0.00153 0.00032 1.00206 D8 -3.00592 0.00001 -0.00034 0.00138 0.00104 -3.00488 D9 -1.04377 0.00002 -0.00067 0.00177 0.00110 -1.04267 D10 -0.04808 -0.00002 0.00018 -0.00092 -0.00073 -0.04882 D11 3.04943 -0.00003 -0.00033 -0.00125 -0.00158 3.04785 D12 -2.36963 0.00001 -0.00075 -0.00045 -0.00120 -2.37084 D13 0.72788 -0.00000 -0.00127 -0.00078 -0.00205 0.72583 D14 2.10116 -0.00004 0.00010 -0.00130 -0.00120 2.09996 D15 -1.08451 -0.00005 -0.00042 -0.00162 -0.00205 -1.08656 D16 -2.75698 0.00000 0.00151 -0.00022 0.00128 -2.75570 D17 -0.34008 0.00001 0.00108 0.00014 0.00122 -0.33886 D18 1.52190 0.00000 0.00225 -0.00044 0.00181 1.52371 D19 0.42926 0.00002 0.00203 0.00010 0.00213 0.43139 D20 2.84616 0.00003 0.00160 0.00047 0.00207 2.84823 D21 -1.57505 0.00002 0.00277 -0.00012 0.00266 -1.57239 D22 -2.88912 -0.00000 -0.00041 -0.00040 -0.00081 -2.88993 D23 -0.78799 0.00000 -0.00055 -0.00027 -0.00082 -0.78881 D24 1.31643 -0.00000 -0.00047 -0.00032 -0.00079 1.31564 D25 0.98953 -0.00000 -0.00015 -0.00065 -0.00080 0.98873 D26 3.09066 -0.00000 -0.00029 -0.00052 -0.00081 3.08985 D27 -1.08809 -0.00000 -0.00021 -0.00057 -0.00079 -1.08888 D28 -1.02519 -0.00001 -0.00086 -0.00032 -0.00118 -1.02637 D29 1.07594 -0.00000 -0.00099 -0.00020 -0.00119 1.07475 D30 -3.10282 -0.00000 -0.00092 -0.00025 -0.00116 -3.10398 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.003869 0.001800 NO RMS Displacement 0.000897 0.001200 YES Predicted change in Energy=-3.288541D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001546 -0.003231 -0.000617 2 6 0 0.001423 0.001363 1.518877 3 6 0 1.245543 0.007218 2.244341 4 6 0 2.565097 -0.046416 1.690615 5 6 0 3.706304 -0.537187 2.578815 6 1 0 4.662103 -0.285954 2.122239 7 1 0 3.663333 -0.083723 3.569376 8 1 0 3.651263 -1.620532 2.686530 9 1 0 2.584137 -0.427160 0.668506 10 1 0 2.655970 1.069089 1.554667 11 1 0 1.162664 0.102096 3.326812 12 1 0 -0.652067 0.766495 1.964588 13 1 0 -0.466977 -0.918837 1.941691 14 1 0 -1.028390 -0.063122 -0.358524 15 1 0 0.441110 0.912329 -0.395510 16 1 0 0.545705 -0.856319 -0.403598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519504 0.000000 3 C 2.568107 1.440197 0.000000 4 C 3.074050 2.569864 1.432030 0.000000 5 C 4.548267 3.890971 2.542360 1.527125 0.000000 6 H 5.131868 4.708348 3.431288 2.154324 1.088637 7 H 5.116900 4.197782 2.758567 2.176524 1.090270 8 H 4.814502 4.161165 2.938127 2.156257 1.090077 9 H 2.704292 2.752667 2.112764 1.090888 2.218254 10 H 3.260547 2.861458 1.895395 1.127427 2.175363 11 H 3.526792 2.151106 1.089777 2.160095 2.727322 12 H 2.208549 1.100515 2.062932 3.329569 4.590453 13 H 2.197161 1.115768 1.970254 3.165064 4.238851 14 H 1.089079 2.142267 3.456968 4.136714 5.591961 15 H 1.090933 2.165193 2.904333 3.127688 4.648570 16 H 1.090704 2.174344 2.871767 3.019870 4.357295 6 7 8 9 10 6 H 0.000000 7 H 1.769928 0.000000 8 H 1.766725 1.772384 0.000000 9 H 2.539926 3.114107 2.575911 0.000000 10 H 2.486534 2.530377 3.083145 1.740460 0.000000 11 H 3.721243 2.519268 3.093627 3.060602 2.511083 12 H 5.419677 4.681975 4.973705 3.684787 3.347044 13 H 5.171131 4.517326 4.243473 3.342460 3.722154 14 H 6.211727 6.118912 5.796295 3.773283 4.303105 15 H 5.058827 5.205301 5.120492 2.742066 2.955228 16 H 4.863116 5.108917 4.447179 2.342816 3.463411 11 12 13 14 15 11 H 0.000000 12 H 2.364387 0.000000 13 H 2.369935 1.695620 0.000000 14 H 4.290654 2.495342 2.517622 0.000000 15 H 3.877215 2.605066 3.104883 1.764172 0.000000 16 H 3.900660 3.110705 2.555349 1.763227 1.771757 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 -2.084535 -0.696517 0.057093 2 6 0 -1.378499 0.648995 0.055484 3 6 0 0.052344 0.720042 -0.092202 4 6 0 0.963050 -0.380554 -0.192270 5 6 0 2.428919 -0.145427 0.165575 6 1 0 3.033517 -0.975759 -0.195174 7 1 0 2.804068 0.777289 -0.277760 8 1 0 2.539972 -0.084583 1.248272 9 1 0 0.544858 -1.316199 0.181521 10 1 0 0.867211 -0.481120 -1.311105 11 1 0 0.471215 1.722728 -0.174543 12 1 0 -1.824804 1.386885 -0.628229 13 1 0 -1.501924 1.188230 1.024469 14 1 0 -3.148345 -0.544743 0.234202 15 1 0 -1.970372 -1.199423 -0.904253 16 1 0 -1.703072 -1.352540 0.840519 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6169597 2.3858453 2.1331212 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.6056843897 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 -2.084535 -0.696517 0.057093 2 C 2 1.9255 1.100 -1.378499 0.648995 0.055484 3 C 3 1.9255 1.100 0.052344 0.720042 -0.092202 4 C 4 1.9255 1.100 0.963050 -0.380554 -0.192270 5 C 5 1.9255 1.100 2.428919 -0.145427 0.165575 6 H 6 1.4430 1.100 3.033517 -0.975759 -0.195174 7 H 7 1.4430 1.100 2.804068 0.777289 -0.277760 8 H 8 1.4430 1.100 2.539972 -0.084583 1.248272 9 H 9 1.4430 1.100 0.544858 -1.316199 0.181521 10 H 10 1.4430 1.100 0.867211 -0.481120 -1.311105 11 H 11 1.4430 1.100 0.471215 1.722728 -0.174543 12 H 12 1.4430 1.100 -1.824804 1.386885 -0.628229 13 H 13 1.4430 1.100 -1.501924 1.188230 1.024469 14 H 14 1.4430 1.100 -3.148345 -0.544743 0.234202 15 H 15 1.4430 1.100 -1.970372 -1.199423 -0.904253 16 H 16 1.4430 1.100 -1.703072 -1.352540 0.840519 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.74D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262212/Gau-3742.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000073 0.000008 0.000013 Ang= -0.01 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= 4509228. Iteration 1 A*A^-1 deviation from unit magnitude is 2.89D-15 for 799. Iteration 1 A*A^-1 deviation from orthogonality is 2.33D-15 for 1022 561. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 799. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 963 453. Error on total polarization charges = 0.00841 SCF Done: E(RB3LYP) = -196.993011741 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0054 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 0.000033651 0.000007411 -0.000038010 2 6 -0.000159851 0.000009969 0.000147773 3 6 0.000078348 0.000042929 -0.000018317 4 6 0.000024740 -0.000127372 0.000069403 5 6 -0.000051349 0.000038897 -0.000027724 6 1 0.000004848 0.000009326 0.000016725 7 1 -0.000000902 -0.000004911 0.000013914 8 1 0.000008118 0.000000134 0.000007207 9 1 0.000003828 0.000043886 -0.000012696 10 1 -0.000022954 0.000043496 0.000002914 11 1 0.000000997 0.000009259 -0.000001102 12 1 0.000000772 -0.000033988 -0.000055035 13 1 0.000062317 -0.000035091 -0.000075964 14 1 0.000005427 -0.000003985 -0.000005753 15 1 0.000011581 -0.000000274 0.000005644 16 1 0.000000429 0.000000315 -0.000028979 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159851 RMS 0.000047105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000061474 RMS 0.000019358 Search for a local minimum. Step number 4 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -4.80D-07 DEPred=-3.29D-07 R= 1.46D+00 Trust test= 1.46D+00 RLast= 7.31D-03 DXMaxT set to 3.00D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00246 0.00460 0.00604 0.01499 0.02297 Eigenvalues --- 0.03219 0.03409 0.05025 0.05143 0.05535 Eigenvalues --- 0.05583 0.05785 0.05813 0.10375 0.11058 Eigenvalues --- 0.13687 0.14258 0.15875 0.15952 0.16000 Eigenvalues --- 0.16000 0.16000 0.16097 0.16610 0.21938 Eigenvalues --- 0.22151 0.22335 0.29039 0.30181 0.30751 Eigenvalues --- 0.31985 0.33616 0.34627 0.34715 0.34767 Eigenvalues --- 0.34782 0.34785 0.34849 0.34949 0.34966 Eigenvalues --- 0.38974 0.40779 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-9.19174156D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.00000 -1.50961 -1.74349 1.25310 Iteration 1 RMS(Cart)= 0.00231194 RMS(Int)= 0.00000362 Iteration 2 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87145 0.00004 0.00015 0.00017 0.00032 2.87176 R2 2.05806 0.00000 -0.00006 0.00008 0.00002 2.05808 R3 2.06156 -0.00000 -0.00000 0.00001 0.00000 2.06157 R4 2.06113 0.00001 0.00009 -0.00011 -0.00002 2.06112 R5 2.72158 0.00006 0.00026 -0.00011 0.00015 2.72172 R6 2.07967 -0.00004 -0.00016 -0.00019 -0.00035 2.07932 R7 2.10850 -0.00003 -0.00021 0.00023 0.00002 2.10852 R8 2.70614 -0.00003 0.00003 -0.00014 -0.00011 2.70603 R9 2.05938 0.00000 -0.00006 0.00006 0.00001 2.05939 R10 2.88585 -0.00004 -0.00002 0.00006 0.00005 2.88589 R11 2.06148 0.00000 -0.00017 0.00004 -0.00013 2.06135 R12 2.13053 0.00004 0.00027 -0.00007 0.00020 2.13073 R13 2.05723 0.00000 -0.00000 0.00001 0.00001 2.05724 R14 2.06031 0.00000 0.00002 -0.00003 -0.00001 2.06030 R15 2.05995 0.00001 0.00003 -0.00000 0.00002 2.05997 A1 1.90778 -0.00001 -0.00038 0.00029 -0.00009 1.90769 A2 1.93761 -0.00001 -0.00051 0.00031 -0.00020 1.93741 A3 1.95072 0.00003 0.00102 -0.00066 0.00036 1.95108 A4 1.88574 0.00001 0.00030 -0.00018 0.00013 1.88587 A5 1.88456 -0.00001 -0.00030 0.00013 -0.00017 1.88438 A6 1.89556 -0.00001 -0.00014 0.00010 -0.00004 1.89552 A7 2.10067 -0.00004 -0.00064 0.00022 -0.00042 2.10025 A8 1.98881 -0.00002 -0.00026 0.00007 -0.00019 1.98862 A9 1.95587 -0.00002 -0.00026 -0.00027 -0.00054 1.95533 A10 1.88191 0.00005 0.00129 0.00007 0.00136 1.88327 A11 1.74682 0.00001 -0.00044 -0.00068 -0.00113 1.74569 A12 1.74227 0.00003 0.00047 0.00057 0.00104 1.74331 A13 2.21564 0.00000 0.00035 -0.00019 0.00016 2.21580 A14 2.02084 0.00001 0.00017 0.00013 0.00030 2.02114 A15 2.04589 -0.00001 -0.00050 0.00008 -0.00043 2.04546 A16 2.06660 -0.00000 -0.00054 0.00018 -0.00036 2.06624 A17 1.97300 -0.00000 0.00040 0.00006 0.00046 1.97346 A18 1.65474 -0.00002 -0.00013 -0.00035 -0.00048 1.65426 A19 2.00395 0.00001 0.00026 -0.00003 0.00023 2.00418 A20 1.90485 0.00002 -0.00046 -0.00001 -0.00047 1.90438 A21 1.80384 -0.00001 0.00044 0.00007 0.00052 1.80436 A22 1.91560 0.00001 -0.00003 0.00004 0.00000 1.91560 A23 1.94476 0.00001 0.00035 -0.00022 0.00012 1.94488 A24 1.91678 0.00000 -0.00006 0.00005 -0.00001 1.91678 A25 1.89617 -0.00001 -0.00007 0.00004 -0.00002 1.89615 A26 1.89139 -0.00001 -0.00006 0.00003 -0.00002 1.89136 A27 1.89820 -0.00001 -0.00014 0.00006 -0.00008 1.89812 D1 3.08729 -0.00000 0.00208 -0.00014 0.00194 3.08923 D2 -0.91965 0.00000 0.00314 0.00029 0.00343 -0.91622 D3 1.04256 0.00002 0.00340 0.00087 0.00427 1.04684 D4 -1.11734 -0.00001 0.00189 0.00002 0.00192 -1.11542 D5 1.15891 0.00000 0.00296 0.00045 0.00341 1.16232 D6 3.12112 0.00001 0.00322 0.00103 0.00425 3.12537 D7 1.00206 -0.00000 0.00206 -0.00008 0.00198 1.00404 D8 -3.00488 0.00001 0.00313 0.00035 0.00347 -3.00141 D9 -1.04267 0.00002 0.00339 0.00093 0.00432 -1.03835 D10 -0.04882 -0.00002 -0.00298 -0.00113 -0.00411 -0.05293 D11 3.04785 -0.00001 -0.00274 -0.00062 -0.00335 3.04449 D12 -2.37084 0.00000 -0.00338 -0.00153 -0.00491 -2.37575 D13 0.72583 0.00001 -0.00314 -0.00102 -0.00415 0.72168 D14 2.09996 -0.00005 -0.00406 -0.00191 -0.00597 2.09399 D15 -1.08656 -0.00004 -0.00382 -0.00139 -0.00522 -1.09177 D16 -2.75570 0.00001 0.00311 0.00057 0.00368 -2.75202 D17 -0.33886 0.00002 0.00340 0.00081 0.00421 -0.33465 D18 1.52371 0.00000 0.00392 0.00074 0.00466 1.52837 D19 0.43139 0.00000 0.00285 0.00005 0.00290 0.43428 D20 2.84823 0.00001 0.00313 0.00029 0.00343 2.85165 D21 -1.57239 -0.00001 0.00366 0.00022 0.00388 -1.56852 D22 -2.88993 0.00000 -0.00170 0.00014 -0.00156 -2.89149 D23 -0.78881 0.00001 -0.00158 0.00007 -0.00150 -0.79032 D24 1.31564 0.00000 -0.00157 0.00004 -0.00153 1.31411 D25 0.98873 -0.00001 -0.00204 -0.00015 -0.00218 0.98655 D26 3.08985 -0.00000 -0.00192 -0.00021 -0.00213 3.08772 D27 -1.08888 -0.00000 -0.00191 -0.00024 -0.00215 -1.09104 D28 -1.02637 -0.00001 -0.00244 -0.00021 -0.00265 -1.02902 D29 1.07475 -0.00000 -0.00232 -0.00028 -0.00260 1.07215 D30 -3.10398 -0.00000 -0.00231 -0.00031 -0.00263 -3.10660 Item Value Threshold Converged? Maximum Force 0.000061 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.009235 0.001800 NO RMS Displacement 0.002312 0.001200 NO Predicted change in Energy=-3.817827D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001590 -0.003142 -0.000518 2 6 0 0.001351 0.000928 1.519146 3 6 0 1.245817 0.009411 2.244146 4 6 0 2.565205 -0.045662 1.690321 5 6 0 3.705573 -0.538012 2.578767 6 1 0 4.661813 -0.289344 2.121698 7 1 0 3.663914 -0.083535 3.568915 8 1 0 3.648202 -1.621137 2.687595 9 1 0 2.584153 -0.425664 0.668007 10 1 0 2.657316 1.070019 1.555770 11 1 0 1.163619 0.106983 3.326433 12 1 0 -0.654994 0.763344 1.964859 13 1 0 -0.462872 -0.921805 1.941080 14 1 0 -1.028445 -0.063300 -0.358378 15 1 0 0.440741 0.912805 -0.394885 16 1 0 0.545869 -0.855778 -0.404148 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519672 0.000000 3 C 2.568014 1.440275 0.000000 4 C 3.073952 2.569984 1.431971 0.000000 5 C 4.547731 3.890310 2.542055 1.527149 0.000000 6 H 5.131573 4.708208 3.431221 2.154352 1.088642 7 H 5.116956 4.197982 2.758776 2.176629 1.090266 8 H 4.812987 4.158832 2.937139 2.156284 1.090089 9 H 2.703982 2.752687 2.112972 1.090819 2.218379 10 H 3.262436 2.863293 1.895015 1.127534 2.175116 11 H 3.526817 2.151372 1.089780 2.159770 2.727005 12 H 2.208425 1.100331 2.063855 3.331598 4.591836 13 H 2.196935 1.115781 1.969423 3.162239 4.234368 14 H 1.089088 2.142358 3.456976 4.136640 5.591341 15 H 1.090935 2.165202 2.903232 3.127313 4.648290 16 H 1.090696 2.174742 2.872619 3.020067 4.356889 6 7 8 9 10 6 H 0.000000 7 H 1.769915 0.000000 8 H 1.766725 1.772341 0.000000 9 H 2.539383 3.114194 2.576837 0.000000 10 H 2.487198 2.529166 3.083051 1.740846 0.000000 11 H 3.720997 2.519240 3.093164 3.060859 2.508748 12 H 5.422286 4.684354 4.972483 3.686142 3.351537 13 H 5.166722 4.514743 4.236422 3.339346 3.721746 14 H 6.211353 6.119009 5.794465 3.773015 4.305021 15 H 5.059229 5.205118 5.119604 2.741433 2.956852 16 H 4.862277 5.109187 4.446248 2.342886 3.465282 11 12 13 14 15 11 H 0.000000 12 H 2.364751 0.000000 13 H 2.371303 1.696232 0.000000 14 H 4.290917 2.494040 2.518811 0.000000 15 H 3.875579 2.606025 3.104681 1.764262 0.000000 16 H 3.902020 3.110598 2.553823 1.763117 1.771728 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 -2.084482 -0.696367 0.056925 2 6 0 -1.378282 0.649250 0.056529 3 6 0 0.052380 0.719893 -0.093824 4 6 0 0.962991 -0.380780 -0.193060 5 6 0 2.428418 -0.145388 0.166522 6 1 0 3.033388 -0.976336 -0.192194 7 1 0 2.804450 0.776635 -0.277496 8 1 0 2.537955 -0.083052 1.249301 9 1 0 0.544524 -1.316704 0.179523 10 1 0 0.868827 -0.480070 -1.312260 11 1 0 0.471532 1.722279 -0.178403 12 1 0 -1.826821 1.388684 -0.623750 13 1 0 -1.498124 1.185134 1.027834 14 1 0 -3.148239 -0.544612 0.234419 15 1 0 -1.970457 -1.198132 -0.905037 16 1 0 -1.703181 -1.353468 0.839513 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6123549 2.3862078 2.1336093 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.6078960443 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 -2.084482 -0.696367 0.056925 2 C 2 1.9255 1.100 -1.378282 0.649250 0.056529 3 C 3 1.9255 1.100 0.052380 0.719893 -0.093824 4 C 4 1.9255 1.100 0.962991 -0.380780 -0.193060 5 C 5 1.9255 1.100 2.428418 -0.145388 0.166522 6 H 6 1.4430 1.100 3.033388 -0.976336 -0.192194 7 H 7 1.4430 1.100 2.804450 0.776635 -0.277496 8 H 8 1.4430 1.100 2.537955 -0.083052 1.249301 9 H 9 1.4430 1.100 0.544524 -1.316704 0.179523 10 H 10 1.4430 1.100 0.868827 -0.480070 -1.312260 11 H 11 1.4430 1.100 0.471532 1.722279 -0.178403 12 H 12 1.4430 1.100 -1.826821 1.388684 -0.623750 13 H 13 1.4430 1.100 -1.498124 1.185134 1.027834 14 H 14 1.4430 1.100 -3.148239 -0.544612 0.234419 15 H 15 1.4430 1.100 -1.970457 -1.198132 -0.905037 16 H 16 1.4430 1.100 -1.703181 -1.353468 0.839513 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.75D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262212/Gau-3742.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000163 0.000000 0.000027 Ang= -0.02 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= 4501875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A*A^-1 deviation from orthogonality is 1.65D-15 for 1144 184. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 737. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 954 362. Error on total polarization charges = 0.00840 SCF Done: E(RB3LYP) = -196.993012665 A.U. after 7 cycles NFock= 7 Conv=0.51D-08 -V/T= 2.0054 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 0.000013782 -0.000018053 -0.000022707 2 6 -0.000047349 0.000107636 0.000007658 3 6 0.000024132 0.000018381 -0.000001906 4 6 0.000010013 -0.000062176 0.000069591 5 6 0.000004245 0.000012582 -0.000015042 6 1 -0.000002924 0.000016455 0.000014902 7 1 -0.000013529 0.000000628 0.000011906 8 1 0.000003934 0.000007526 -0.000004244 9 1 0.000005982 0.000017659 -0.000008201 10 1 -0.000030771 0.000016176 -0.000008362 11 1 -0.000020872 -0.000019822 -0.000001234 12 1 0.000003660 -0.000034567 -0.000013399 13 1 0.000028123 -0.000070352 -0.000028608 14 1 0.000009043 0.000003602 -0.000002401 15 1 -0.000003304 0.000004971 0.000006726 16 1 0.000015835 -0.000000647 -0.000004680 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107636 RMS 0.000027724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000037906 RMS 0.000011946 Search for a local minimum. Step number 5 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -9.24D-07 DEPred=-3.82D-07 R= 2.42D+00 Trust test= 2.42D+00 RLast= 1.93D-02 DXMaxT set to 3.00D-01 ITU= 0 0 1 1 0 Eigenvalues --- 0.00201 0.00437 0.00606 0.01435 0.02275 Eigenvalues --- 0.03278 0.03358 0.04617 0.05154 0.05529 Eigenvalues --- 0.05582 0.05786 0.05819 0.09523 0.11016 Eigenvalues --- 0.13688 0.14350 0.15841 0.15979 0.16000 Eigenvalues --- 0.16000 0.16014 0.16283 0.16559 0.21828 Eigenvalues --- 0.22082 0.22955 0.28720 0.30217 0.30756 Eigenvalues --- 0.32353 0.33578 0.34665 0.34724 0.34759 Eigenvalues --- 0.34780 0.34808 0.34854 0.34950 0.34968 Eigenvalues --- 0.38741 0.40777 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-2.77787130D-07. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.40929 -0.24920 -0.23704 0.07695 0.00000 Iteration 1 RMS(Cart)= 0.00095184 RMS(Int)= 0.00000084 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000020 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87176 -0.00000 0.00019 -0.00008 0.00012 2.87188 R2 2.05808 -0.00000 0.00001 -0.00002 -0.00001 2.05807 R3 2.06157 -0.00000 -0.00000 -0.00001 -0.00001 2.06156 R4 2.06112 0.00001 -0.00000 0.00001 0.00001 2.06113 R5 2.72172 0.00001 0.00015 -0.00006 0.00009 2.72181 R6 2.07932 -0.00002 -0.00016 -0.00005 -0.00020 2.07912 R7 2.10852 0.00003 -0.00008 0.00018 0.00010 2.10862 R8 2.70603 -0.00001 -0.00009 0.00000 -0.00009 2.70594 R9 2.05939 -0.00000 0.00001 -0.00001 0.00000 2.05939 R10 2.88589 -0.00002 -0.00009 0.00003 -0.00006 2.88584 R11 2.06135 0.00001 -0.00002 0.00001 -0.00002 2.06133 R12 2.13073 0.00001 0.00015 -0.00002 0.00013 2.13086 R13 2.05724 -0.00000 0.00001 -0.00001 -0.00000 2.05723 R14 2.06030 0.00000 -0.00000 0.00001 0.00001 2.06031 R15 2.05997 -0.00000 0.00002 -0.00002 0.00000 2.05997 A1 1.90769 -0.00001 -0.00006 -0.00005 -0.00012 1.90758 A2 1.93741 -0.00000 -0.00003 -0.00004 -0.00007 1.93734 A3 1.95108 -0.00001 0.00018 -0.00008 0.00010 1.95118 A4 1.88587 0.00000 0.00004 -0.00002 0.00002 1.88589 A5 1.88438 0.00001 -0.00011 0.00011 0.00001 1.88439 A6 1.89552 0.00001 -0.00002 0.00009 0.00007 1.89559 A7 2.10025 0.00000 -0.00024 0.00007 -0.00018 2.10007 A8 1.98862 0.00000 -0.00019 0.00029 0.00011 1.98872 A9 1.95533 -0.00002 -0.00027 -0.00025 -0.00052 1.95481 A10 1.88327 0.00001 0.00057 0.00017 0.00074 1.88401 A11 1.74569 -0.00001 -0.00035 -0.00045 -0.00080 1.74490 A12 1.74331 0.00002 0.00060 0.00008 0.00068 1.74399 A13 2.21580 -0.00002 0.00004 -0.00007 -0.00003 2.21578 A14 2.02114 -0.00000 0.00012 -0.00006 0.00007 2.02120 A15 2.04546 0.00002 -0.00016 0.00013 -0.00003 2.04543 A16 2.06624 0.00004 -0.00008 0.00018 0.00010 2.06634 A17 1.97346 -0.00001 0.00012 0.00002 0.00014 1.97360 A18 1.65426 -0.00003 -0.00020 -0.00021 -0.00041 1.65385 A19 2.00418 -0.00001 0.00016 -0.00006 0.00011 2.00429 A20 1.90438 0.00002 -0.00005 0.00001 -0.00004 1.90434 A21 1.80436 -0.00001 -0.00004 -0.00001 -0.00005 1.80431 A22 1.91560 0.00000 0.00005 -0.00003 0.00002 1.91562 A23 1.94488 -0.00000 0.00009 -0.00007 0.00002 1.94491 A24 1.91678 -0.00000 0.00001 -0.00004 -0.00003 1.91674 A25 1.89615 0.00000 -0.00003 0.00004 0.00001 1.89616 A26 1.89136 0.00000 -0.00005 0.00004 -0.00000 1.89136 A27 1.89812 0.00000 -0.00007 0.00006 -0.00002 1.89810 D1 3.08923 -0.00001 0.00107 -0.00058 0.00049 3.08972 D2 -0.91622 0.00000 0.00150 0.00010 0.00160 -0.91463 D3 1.04684 0.00002 0.00197 0.00021 0.00218 1.04902 D4 -1.11542 -0.00002 0.00107 -0.00066 0.00040 -1.11502 D5 1.16232 -0.00000 0.00149 0.00001 0.00150 1.16382 D6 3.12537 0.00001 0.00196 0.00013 0.00209 3.12746 D7 1.00404 -0.00001 0.00114 -0.00064 0.00050 1.00454 D8 -3.00141 0.00000 0.00156 0.00004 0.00160 -2.99980 D9 -1.03835 0.00001 0.00203 0.00015 0.00219 -1.03616 D10 -0.05293 0.00000 -0.00164 -0.00014 -0.00177 -0.05470 D11 3.04449 0.00001 -0.00155 0.00009 -0.00146 3.04303 D12 -2.37575 -0.00001 -0.00174 -0.00084 -0.00257 -2.37832 D13 0.72168 -0.00000 -0.00166 -0.00061 -0.00226 0.71941 D14 2.09399 -0.00003 -0.00241 -0.00079 -0.00321 2.09078 D15 -1.09177 -0.00002 -0.00233 -0.00056 -0.00289 -1.09467 D16 -2.75202 -0.00000 0.00100 -0.00026 0.00074 -2.75128 D17 -0.33465 0.00001 0.00132 -0.00010 0.00122 -0.33342 D18 1.52837 -0.00002 0.00122 -0.00021 0.00101 1.52938 D19 0.43428 -0.00001 0.00091 -0.00049 0.00042 0.43470 D20 2.85165 0.00000 0.00123 -0.00033 0.00091 2.85256 D21 -1.56852 -0.00002 0.00113 -0.00044 0.00069 -1.56782 D22 -2.89149 0.00001 -0.00058 0.00055 -0.00004 -2.89153 D23 -0.79032 0.00001 -0.00053 0.00053 0.00000 -0.79031 D24 1.31411 0.00001 -0.00056 0.00053 -0.00003 1.31409 D25 0.98655 -0.00000 -0.00089 0.00035 -0.00054 0.98600 D26 3.08772 -0.00000 -0.00084 0.00033 -0.00050 3.08722 D27 -1.09104 -0.00000 -0.00087 0.00034 -0.00053 -1.09157 D28 -1.02902 0.00000 -0.00091 0.00039 -0.00052 -1.02954 D29 1.07215 0.00000 -0.00085 0.00037 -0.00048 1.07167 D30 -3.10660 0.00000 -0.00088 0.00038 -0.00051 -3.10711 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003720 0.001800 NO RMS Displacement 0.000952 0.001200 YES Predicted change in Energy=-1.381984D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001537 -0.002773 -0.000464 2 6 0 0.001283 0.000983 1.519262 3 6 0 1.245855 0.010169 2.244165 4 6 0 2.565124 -0.045911 1.690282 5 6 0 3.705400 -0.538221 2.578816 6 1 0 4.661682 -0.290327 2.121418 7 1 0 3.664149 -0.083117 3.568697 8 1 0 3.647500 -1.621250 2.688334 9 1 0 2.583894 -0.426109 0.668049 10 1 0 2.657478 1.069786 1.555447 11 1 0 1.163831 0.108887 3.326361 12 1 0 -0.656364 0.762022 1.965149 13 1 0 -0.460903 -0.923178 1.940447 14 1 0 -1.028389 -0.063057 -0.358299 15 1 0 0.440575 0.913401 -0.394529 16 1 0 0.546094 -0.855195 -0.404328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519734 0.000000 3 C 2.567979 1.440322 0.000000 4 C 3.073798 2.569967 1.431923 0.000000 5 C 4.547612 3.890229 2.542063 1.527118 0.000000 6 H 5.131343 4.708160 3.431215 2.154338 1.088641 7 H 5.116895 4.198076 2.758846 2.176621 1.090269 8 H 4.812959 4.158517 2.937126 2.156232 1.090090 9 H 2.703808 2.752609 2.113015 1.090809 2.218417 10 H 3.262147 2.863393 1.894677 1.127603 2.175112 11 H 3.526800 2.151458 1.089780 2.159708 2.727113 12 H 2.208471 1.100225 2.064356 3.332610 4.592625 13 H 2.196657 1.115834 1.968858 3.160541 4.232468 14 H 1.089085 2.142326 3.456930 4.136462 5.591170 15 H 1.090928 2.165197 2.902931 3.127367 4.648340 16 H 1.090700 2.174869 2.872809 3.019738 4.356700 6 7 8 9 10 6 H 0.000000 7 H 1.769922 0.000000 8 H 1.766724 1.772334 0.000000 9 H 2.539275 3.114217 2.577046 0.000000 10 H 2.487381 2.528981 3.083058 1.740860 0.000000 11 H 3.721050 2.519361 3.093389 3.060951 2.508075 12 H 5.423418 4.685345 4.972547 3.686922 3.353225 13 H 5.164700 4.513641 4.233865 3.337194 3.720810 14 H 6.211083 6.118955 5.794297 3.772770 4.304808 15 H 5.059317 5.204962 5.119849 2.741746 2.956606 16 H 4.861742 5.109138 4.446360 2.342379 3.464709 11 12 13 14 15 11 H 0.000000 12 H 2.364867 0.000000 13 H 2.371851 1.696677 0.000000 14 H 4.290934 2.493505 2.519143 0.000000 15 H 3.874967 2.606582 3.104480 1.764268 0.000000 16 H 3.902447 3.110581 2.552769 1.763122 1.771768 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 -2.084430 -0.696345 0.056687 2 6 0 -1.378257 0.649355 0.056853 3 6 0 0.052369 0.719916 -0.094338 4 6 0 0.962925 -0.380801 -0.192903 5 6 0 2.428346 -0.145390 0.166558 6 1 0 3.033231 -0.976620 -0.191646 7 1 0 2.804520 0.776339 -0.277959 8 1 0 2.537837 -0.082443 1.249307 9 1 0 0.544381 -1.316661 0.179724 10 1 0 0.868728 -0.480196 -1.312160 11 1 0 0.471524 1.722219 -0.179889 12 1 0 -1.827777 1.389626 -0.621693 13 1 0 -1.496402 1.183339 1.029473 14 1 0 -3.148141 -0.544600 0.234447 15 1 0 -1.970584 -1.197510 -0.905600 16 1 0 -1.703039 -1.353903 0.838854 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6118817 2.3863330 2.1337290 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.6098004584 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 -2.084430 -0.696345 0.056687 2 C 2 1.9255 1.100 -1.378257 0.649355 0.056853 3 C 3 1.9255 1.100 0.052369 0.719916 -0.094338 4 C 4 1.9255 1.100 0.962925 -0.380801 -0.192903 5 C 5 1.9255 1.100 2.428346 -0.145390 0.166558 6 H 6 1.4430 1.100 3.033231 -0.976620 -0.191646 7 H 7 1.4430 1.100 2.804520 0.776339 -0.277959 8 H 8 1.4430 1.100 2.537837 -0.082443 1.249307 9 H 9 1.4430 1.100 0.544381 -1.316661 0.179724 10 H 10 1.4430 1.100 0.868728 -0.480196 -1.312160 11 H 11 1.4430 1.100 0.471524 1.722219 -0.179889 12 H 12 1.4430 1.100 -1.827777 1.389626 -0.621693 13 H 13 1.4430 1.100 -1.496402 1.183339 1.029473 14 H 14 1.4430 1.100 -3.148141 -0.544600 0.234447 15 H 15 1.4430 1.100 -1.970584 -1.197510 -0.905600 16 H 16 1.4430 1.100 -1.703039 -1.353903 0.838854 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.75D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262212/Gau-3742.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000074 -0.000020 0.000007 Ang= -0.01 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= 4501875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 449. Iteration 1 A*A^-1 deviation from orthogonality is 2.44D-15 for 1022 561. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 783. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 535 210. Error on total polarization charges = 0.00840 SCF Done: E(RB3LYP) = -196.993012985 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0054 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 0.000000125 -0.000018606 -0.000009782 2 6 0.000011668 0.000103012 -0.000041229 3 6 -0.000008817 0.000014825 0.000006986 4 6 0.000008904 -0.000025976 0.000050010 5 6 0.000011454 0.000005646 -0.000005976 6 1 -0.000003458 0.000018264 0.000014126 7 1 -0.000015217 -0.000000335 0.000009572 8 1 0.000004875 0.000006824 -0.000005375 9 1 0.000007038 0.000006428 -0.000002115 10 1 -0.000026767 0.000006043 -0.000005460 11 1 -0.000020021 -0.000027785 -0.000000420 12 1 0.000000052 -0.000038548 -0.000000953 13 1 0.000008341 -0.000065967 -0.000001120 14 1 0.000008944 0.000000801 -0.000009510 15 1 -0.000003229 0.000008230 0.000001785 16 1 0.000016106 0.000007144 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103012 RMS 0.000023354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045008 RMS 0.000011098 Search for a local minimum. Step number 6 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.20D-07 DEPred=-1.38D-07 R= 2.31D+00 Trust test= 2.31D+00 RLast= 8.13D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 1 1 0 Eigenvalues --- 0.00176 0.00408 0.00581 0.01084 0.02254 Eigenvalues --- 0.02976 0.03351 0.04518 0.05163 0.05533 Eigenvalues --- 0.05582 0.05786 0.05813 0.09344 0.11296 Eigenvalues --- 0.13667 0.14346 0.15839 0.15997 0.16000 Eigenvalues --- 0.16000 0.16013 0.16170 0.16700 0.21713 Eigenvalues --- 0.22018 0.23079 0.29030 0.30250 0.30749 Eigenvalues --- 0.32878 0.33409 0.34610 0.34715 0.34771 Eigenvalues --- 0.34791 0.34811 0.34863 0.34966 0.34974 Eigenvalues --- 0.39224 0.40766 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-2.63678908D-07. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. RFO-DIIS uses 4 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 2.62218 -2.00000 0.31858 0.05924 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00131134 RMS(Int)= 0.00000137 Iteration 2 RMS(Cart)= 0.00000136 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87188 -0.00001 0.00007 0.00004 0.00011 2.87199 R2 2.05807 -0.00000 -0.00002 0.00001 -0.00001 2.05807 R3 2.06156 -0.00000 -0.00002 0.00002 -0.00000 2.06155 R4 2.06113 -0.00000 0.00002 -0.00004 -0.00002 2.06111 R5 2.72181 -0.00001 0.00009 -0.00002 0.00008 2.72189 R6 2.07912 -0.00002 -0.00019 -0.00010 -0.00029 2.07883 R7 2.10862 0.00005 0.00015 0.00016 0.00031 2.10893 R8 2.70594 -0.00000 -0.00011 0.00000 -0.00010 2.70584 R9 2.05939 -0.00000 -0.00000 -0.00000 -0.00001 2.05938 R10 2.88584 -0.00001 -0.00012 0.00000 -0.00012 2.88572 R11 2.06133 0.00001 0.00002 -0.00002 0.00001 2.06134 R12 2.13086 -0.00000 0.00013 0.00003 0.00016 2.13102 R13 2.05723 -0.00000 -0.00001 0.00000 -0.00001 2.05723 R14 2.06031 0.00000 0.00001 -0.00001 0.00000 2.06031 R15 2.05997 -0.00000 -0.00001 0.00001 0.00000 2.05997 A1 1.90758 -0.00000 -0.00016 0.00008 -0.00008 1.90750 A2 1.93734 0.00000 -0.00004 -0.00000 -0.00004 1.93730 A3 1.95118 -0.00001 0.00001 0.00001 0.00003 1.95121 A4 1.88589 -0.00000 -0.00002 -0.00001 -0.00002 1.88587 A5 1.88439 0.00001 0.00008 -0.00004 0.00004 1.88443 A6 1.89559 0.00001 0.00012 -0.00004 0.00008 1.89567 A7 2.10007 0.00002 -0.00013 0.00017 0.00004 2.10011 A8 1.98872 0.00000 0.00025 0.00006 0.00030 1.98903 A9 1.95481 -0.00001 -0.00065 -0.00005 -0.00070 1.95411 A10 1.88401 -0.00001 0.00065 0.00029 0.00094 1.88495 A11 1.74490 -0.00002 -0.00084 -0.00053 -0.00137 1.74353 A12 1.74399 0.00001 0.00071 -0.00004 0.00067 1.74466 A13 2.21578 -0.00001 -0.00011 0.00001 -0.00009 2.21568 A14 2.02120 -0.00000 -0.00001 0.00004 0.00002 2.02123 A15 2.04543 0.00002 0.00013 -0.00004 0.00009 2.04552 A16 2.06634 0.00003 0.00032 0.00003 0.00034 2.06668 A17 1.97360 -0.00001 0.00004 0.00004 0.00008 1.97367 A18 1.65385 -0.00002 -0.00048 -0.00012 -0.00060 1.65325 A19 2.00429 -0.00001 0.00008 -0.00004 0.00004 2.00433 A20 1.90434 0.00001 0.00013 0.00003 0.00016 1.90450 A21 1.80431 -0.00000 -0.00030 0.00006 -0.00024 1.80407 A22 1.91562 -0.00000 0.00003 -0.00001 0.00002 1.91564 A23 1.94491 -0.00001 -0.00001 0.00000 -0.00001 1.94490 A24 1.91674 -0.00000 -0.00005 0.00001 -0.00005 1.91669 A25 1.89616 0.00000 0.00002 0.00001 0.00003 1.89619 A26 1.89136 0.00000 0.00000 0.00000 0.00000 1.89137 A27 1.89810 0.00000 0.00000 -0.00000 -0.00000 1.89810 D1 3.08972 -0.00001 0.00005 -0.00044 -0.00039 3.08933 D2 -0.91463 0.00000 0.00123 0.00026 0.00149 -0.91314 D3 1.04902 0.00001 0.00185 0.00021 0.00207 1.05108 D4 -1.11502 -0.00001 -0.00010 -0.00040 -0.00050 -1.11552 D5 1.16382 0.00000 0.00109 0.00030 0.00138 1.16520 D6 3.12746 0.00001 0.00171 0.00025 0.00196 3.12942 D7 1.00454 -0.00001 0.00004 -0.00045 -0.00041 1.00413 D8 -2.99980 0.00000 0.00123 0.00025 0.00147 -2.99833 D9 -1.03616 0.00001 0.00185 0.00020 0.00205 -1.03411 D10 -0.05470 0.00000 -0.00128 -0.00088 -0.00216 -0.05687 D11 3.04303 0.00001 -0.00101 -0.00053 -0.00154 3.04149 D12 -2.37832 -0.00002 -0.00225 -0.00145 -0.00370 -2.38203 D13 0.71941 -0.00001 -0.00198 -0.00110 -0.00308 0.71633 D14 2.09078 -0.00001 -0.00287 -0.00128 -0.00415 2.08663 D15 -1.09467 -0.00001 -0.00260 -0.00093 -0.00353 -1.09820 D16 -2.75128 -0.00000 -0.00027 0.00031 0.00004 -2.75124 D17 -0.33342 0.00000 0.00032 0.00032 0.00064 -0.33278 D18 1.52938 -0.00001 -0.00023 0.00035 0.00011 1.52949 D19 0.43470 -0.00001 -0.00054 -0.00005 -0.00059 0.43412 D20 2.85256 -0.00000 0.00005 -0.00004 0.00001 2.85258 D21 -1.56782 -0.00002 -0.00050 -0.00001 -0.00052 -1.56834 D22 -2.89153 0.00001 0.00058 0.00041 0.00099 -2.89054 D23 -0.79031 0.00001 0.00062 0.00042 0.00104 -0.78928 D24 1.31409 0.00000 0.00058 0.00042 0.00100 1.31509 D25 0.98600 -0.00000 -0.00001 0.00037 0.00036 0.98636 D26 3.08722 -0.00000 0.00004 0.00037 0.00041 3.08763 D27 -1.09157 -0.00000 -0.00000 0.00037 0.00037 -1.09120 D28 -1.02954 0.00000 0.00023 0.00029 0.00052 -1.02902 D29 1.07167 0.00000 0.00028 0.00030 0.00057 1.07224 D30 -3.10711 0.00000 0.00024 0.00030 0.00053 -3.10658 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.004796 0.001800 NO RMS Displacement 0.001311 0.001200 NO Predicted change in Energy=-1.093881D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001615 -0.001942 -0.000483 2 6 0 0.001284 0.001401 1.519303 3 6 0 1.245897 0.010974 2.244209 4 6 0 2.565028 -0.046808 1.690313 5 6 0 3.705365 -0.538379 2.579070 6 1 0 4.661599 -0.290804 2.121411 7 1 0 3.664158 -0.082558 3.568624 8 1 0 3.647484 -1.621329 2.689377 9 1 0 2.583478 -0.428038 0.668453 10 1 0 2.657495 1.068791 1.554056 11 1 0 1.163938 0.110860 3.326300 12 1 0 -0.657943 0.760558 1.965679 13 1 0 -0.458365 -0.924627 1.939602 14 1 0 -1.028459 -0.063016 -0.358197 15 1 0 0.439595 0.914782 -0.394276 16 1 0 0.546733 -0.853755 -0.404632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519793 0.000000 3 C 2.568092 1.440362 0.000000 4 C 3.073835 2.569894 1.431868 0.000000 5 C 4.547918 3.890332 2.542224 1.527056 0.000000 6 H 5.131417 4.708127 3.431205 2.154295 1.088637 7 H 5.116925 4.198025 2.758769 2.176561 1.090270 8 H 4.813905 4.158978 2.937721 2.156144 1.090091 9 H 2.704023 2.752470 2.113022 1.090813 2.218392 10 H 3.260970 2.862863 1.894174 1.127687 2.175242 11 H 3.526858 2.151508 1.089778 2.159715 2.727400 12 H 2.208611 1.100069 2.064961 3.333948 4.593685 13 H 2.196337 1.116000 1.967904 3.158104 4.230219 14 H 1.089081 2.142318 3.456977 4.136400 5.591297 15 H 1.090927 2.165217 2.903204 3.128519 4.649486 16 H 1.090691 2.174933 2.872795 3.018853 4.356478 6 7 8 9 10 6 H 0.000000 7 H 1.769939 0.000000 8 H 1.766724 1.772335 0.000000 9 H 2.539391 3.114196 2.576855 0.000000 10 H 2.487332 2.529320 3.083144 1.740766 0.000000 11 H 3.721119 2.519371 3.094212 3.060989 2.507827 12 H 5.424679 4.686239 4.973311 3.688138 3.355081 13 H 5.162250 4.511983 4.231495 3.333951 3.718998 14 H 6.211047 6.118902 5.794867 3.772710 4.303947 15 H 5.060379 5.205485 5.121652 2.743865 2.956145 16 H 4.861063 5.108801 4.447102 2.341170 3.462363 11 12 13 14 15 11 H 0.000000 12 H 2.364879 0.000000 13 H 2.372137 1.697162 0.000000 14 H 4.290963 2.493181 2.519377 0.000000 15 H 3.874745 2.607251 3.104310 1.764249 0.000000 16 H 3.902728 3.110566 2.551603 1.763137 1.771810 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 -2.084605 -0.696239 0.056269 2 6 0 -1.378221 0.649417 0.057068 3 6 0 0.052372 0.719952 -0.094824 4 6 0 0.962891 -0.380829 -0.192218 5 6 0 2.428490 -0.145389 0.166230 6 1 0 3.033117 -0.976774 -0.192038 7 1 0 2.804424 0.776181 -0.278820 8 1 0 2.538611 -0.082073 1.248895 9 1 0 0.544380 -1.316356 0.181293 10 1 0 0.867879 -0.481207 -1.311403 11 1 0 0.471449 1.722201 -0.181345 12 1 0 -1.828835 1.390965 -0.619101 13 1 0 -1.494100 1.181062 1.031430 14 1 0 -3.148123 -0.544432 0.235106 15 1 0 -1.971734 -1.196440 -0.906633 16 1 0 -1.702630 -1.354597 0.837465 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6139908 2.3861966 2.1336031 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.6100176811 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 -2.084605 -0.696239 0.056269 2 C 2 1.9255 1.100 -1.378221 0.649417 0.057068 3 C 3 1.9255 1.100 0.052372 0.719952 -0.094824 4 C 4 1.9255 1.100 0.962891 -0.380829 -0.192218 5 C 5 1.9255 1.100 2.428490 -0.145389 0.166230 6 H 6 1.4430 1.100 3.033117 -0.976774 -0.192038 7 H 7 1.4430 1.100 2.804424 0.776181 -0.278820 8 H 8 1.4430 1.100 2.538611 -0.082073 1.248895 9 H 9 1.4430 1.100 0.544380 -1.316356 0.181293 10 H 10 1.4430 1.100 0.867879 -0.481207 -1.311403 11 H 11 1.4430 1.100 0.471449 1.722201 -0.181345 12 H 12 1.4430 1.100 -1.828835 1.390965 -0.619101 13 H 13 1.4430 1.100 -1.494100 1.181062 1.031430 14 H 14 1.4430 1.100 -3.148123 -0.544432 0.235106 15 H 15 1.4430 1.100 -1.971734 -1.196440 -0.906633 16 H 16 1.4430 1.100 -1.702630 -1.354597 0.837465 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.75D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262212/Gau-3742.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000090 -0.000051 0.000021 Ang= -0.01 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= 4501875. Iteration 1 A*A^-1 deviation from unit magnitude is 2.66D-15 for 221. Iteration 1 A*A^-1 deviation from orthogonality is 1.89D-15 for 1023 561. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 758. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 1053 639. Error on total polarization charges = 0.00840 SCF Done: E(RB3LYP) = -196.993013348 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0054 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 -0.000005067 -0.000007448 0.000011104 2 6 0.000050296 0.000049228 -0.000056960 3 6 -0.000041272 -0.000012272 0.000004196 4 6 0.000011067 0.000017868 0.000020191 5 6 -0.000000205 0.000005487 0.000000754 6 1 -0.000000656 0.000017137 0.000014588 7 1 -0.000011379 -0.000002013 0.000009938 8 1 0.000005842 0.000005064 -0.000003462 9 1 0.000004392 0.000003535 0.000000318 10 1 -0.000010944 -0.000003176 0.000000089 11 1 -0.000014375 -0.000020553 0.000000081 12 1 -0.000012209 -0.000029801 0.000004435 13 1 -0.000003532 -0.000035322 0.000010721 14 1 0.000008473 -0.000005123 -0.000011110 15 1 0.000002064 0.000008432 0.000003610 16 1 0.000017505 0.000008957 -0.000008492 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056960 RMS 0.000018232 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029390 RMS 0.000007608 Search for a local minimum. Step number 7 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.63D-07 DEPred=-1.09D-07 R= 3.32D+00 Trust test= 3.32D+00 RLast= 9.45D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 1 1 0 Eigenvalues --- 0.00178 0.00348 0.00561 0.00853 0.02222 Eigenvalues --- 0.02731 0.03398 0.04761 0.05202 0.05548 Eigenvalues --- 0.05582 0.05786 0.05812 0.09616 0.11319 Eigenvalues --- 0.13661 0.14365 0.15840 0.15953 0.15999 Eigenvalues --- 0.16003 0.16034 0.16137 0.16656 0.21478 Eigenvalues --- 0.21982 0.22421 0.29166 0.30391 0.30747 Eigenvalues --- 0.31935 0.33326 0.34564 0.34719 0.34769 Eigenvalues --- 0.34787 0.34800 0.34853 0.34963 0.34970 Eigenvalues --- 0.39662 0.40828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 3 2 1 RFO step: Lambda=-9.03418242D-08. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 7 DidBck=F Rises=F RFO-DIIS coefs: 2.03610 -1.84540 0.80931 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00081165 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87199 -0.00002 0.00002 -0.00010 -0.00008 2.87192 R2 2.05807 -0.00000 -0.00000 -0.00000 -0.00001 2.05806 R3 2.06155 0.00000 0.00001 -0.00000 0.00001 2.06156 R4 2.06111 0.00000 -0.00003 0.00002 -0.00000 2.06111 R5 2.72189 -0.00003 0.00001 -0.00010 -0.00010 2.72179 R6 2.07883 -0.00000 -0.00014 0.00003 -0.00011 2.07871 R7 2.10893 0.00003 0.00024 0.00001 0.00025 2.10919 R8 2.70584 0.00001 -0.00003 0.00005 0.00001 2.70585 R9 2.05938 0.00000 -0.00001 0.00000 -0.00000 2.05938 R10 2.88572 -0.00000 -0.00008 0.00001 -0.00007 2.88565 R11 2.06134 0.00001 0.00002 0.00001 0.00003 2.06137 R12 2.13102 -0.00001 0.00006 -0.00004 0.00002 2.13104 R13 2.05723 0.00000 -0.00001 0.00001 -0.00000 2.05722 R14 2.06031 -0.00000 -0.00000 0.00000 0.00000 2.06031 R15 2.05997 -0.00000 0.00000 0.00000 0.00000 2.05998 A1 1.90750 0.00000 0.00001 -0.00002 -0.00000 1.90749 A2 1.93730 -0.00000 0.00002 -0.00010 -0.00009 1.93721 A3 1.95121 -0.00000 -0.00005 0.00009 0.00004 1.95124 A4 1.88587 0.00000 -0.00004 0.00006 0.00002 1.88589 A5 1.88443 0.00000 0.00004 0.00001 0.00004 1.88447 A6 1.89567 0.00000 0.00003 -0.00003 -0.00000 1.89567 A7 2.10011 0.00001 0.00018 -0.00004 0.00014 2.10025 A8 1.98903 0.00000 0.00023 0.00000 0.00023 1.98926 A9 1.95411 0.00001 -0.00030 0.00011 -0.00019 1.95392 A10 1.88495 -0.00000 0.00038 0.00008 0.00046 1.88541 A11 1.74353 -0.00002 -0.00077 -0.00006 -0.00083 1.74269 A12 1.74466 -0.00001 0.00014 -0.00012 0.00002 1.74468 A13 2.21568 -0.00001 -0.00008 -0.00003 -0.00011 2.21558 A14 2.02123 -0.00000 -0.00003 0.00002 -0.00001 2.02122 A15 2.04552 0.00001 0.00012 0.00001 0.00013 2.04565 A16 2.06668 0.00001 0.00028 -0.00008 0.00020 2.06688 A17 1.97367 -0.00000 -0.00003 -0.00003 -0.00007 1.97361 A18 1.65325 -0.00000 -0.00030 0.00015 -0.00014 1.65310 A19 2.00433 -0.00001 -0.00004 -0.00001 -0.00006 2.00428 A20 1.90450 0.00000 0.00020 -0.00000 0.00020 1.90470 A21 1.80407 -0.00000 -0.00021 0.00003 -0.00018 1.80389 A22 1.91564 0.00000 0.00001 0.00003 0.00004 1.91568 A23 1.94490 -0.00000 -0.00003 0.00003 0.00000 1.94490 A24 1.91669 -0.00000 -0.00002 -0.00001 -0.00003 1.91667 A25 1.89619 -0.00000 0.00002 -0.00002 0.00001 1.89620 A26 1.89137 -0.00000 0.00000 -0.00002 -0.00001 1.89135 A27 1.89810 0.00000 0.00001 -0.00002 -0.00000 1.89810 D1 3.08933 -0.00001 -0.00081 -0.00020 -0.00101 3.08832 D2 -0.91314 0.00000 0.00025 -0.00010 0.00015 -0.91299 D3 1.05108 0.00000 0.00038 -0.00018 0.00020 1.05128 D4 -1.11552 -0.00001 -0.00084 -0.00020 -0.00104 -1.11656 D5 1.16520 0.00000 0.00022 -0.00010 0.00011 1.16532 D6 3.12942 0.00000 0.00034 -0.00018 0.00016 3.12958 D7 1.00413 -0.00001 -0.00083 -0.00025 -0.00108 1.00305 D8 -2.99833 0.00000 0.00023 -0.00015 0.00008 -2.99825 D9 -1.03411 -0.00000 0.00036 -0.00023 0.00012 -1.03399 D10 -0.05687 -0.00000 -0.00081 -0.00004 -0.00085 -0.05771 D11 3.04149 0.00000 -0.00041 -0.00014 -0.00055 3.04095 D12 -2.38203 -0.00001 -0.00175 -0.00010 -0.00186 -2.38388 D13 0.71633 -0.00001 -0.00136 -0.00020 -0.00155 0.71478 D14 2.08663 0.00000 -0.00171 0.00003 -0.00168 2.08495 D15 -1.09820 0.00001 -0.00132 -0.00007 -0.00138 -1.09958 D16 -2.75124 -0.00000 -0.00055 0.00022 -0.00034 -2.75157 D17 -0.33278 -0.00000 -0.00032 0.00005 -0.00027 -0.33305 D18 1.52949 -0.00001 -0.00070 0.00015 -0.00055 1.52894 D19 0.43412 -0.00000 -0.00095 0.00031 -0.00064 0.43348 D20 2.85258 -0.00000 -0.00072 0.00015 -0.00057 2.85201 D21 -1.56834 -0.00001 -0.00109 0.00024 -0.00085 -1.56919 D22 -2.89054 -0.00000 0.00105 -0.00001 0.00105 -2.88949 D23 -0.78928 0.00000 0.00107 0.00001 0.00108 -0.78820 D24 1.31509 -0.00000 0.00106 0.00000 0.00106 1.31614 D25 0.98636 0.00000 0.00081 0.00017 0.00098 0.98734 D26 3.08763 0.00000 0.00083 0.00018 0.00101 3.08864 D27 -1.09120 0.00000 0.00081 0.00018 0.00099 -1.09021 D28 -1.02902 0.00000 0.00096 0.00014 0.00110 -1.02792 D29 1.07224 0.00000 0.00098 0.00016 0.00114 1.07338 D30 -3.10658 0.00000 0.00096 0.00015 0.00111 -3.10546 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002938 0.001800 NO RMS Displacement 0.000812 0.001200 YES Predicted change in Energy=-3.309118D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001661 -0.001434 -0.000480 2 6 0 0.001361 0.001795 1.519266 3 6 0 1.245884 0.011305 2.244225 4 6 0 2.564975 -0.047422 1.690314 5 6 0 3.705373 -0.538438 2.579236 6 1 0 4.661582 -0.290604 2.121664 7 1 0 3.663886 -0.082510 3.568729 8 1 0 3.647852 -1.621396 2.689672 9 1 0 2.583175 -0.429593 0.668785 10 1 0 2.657539 1.068027 1.552817 11 1 0 1.163870 0.111644 3.326268 12 1 0 -0.658595 0.760042 1.965962 13 1 0 -0.457238 -0.924995 1.939384 14 1 0 -1.028472 -0.063505 -0.358109 15 1 0 0.438585 0.915810 -0.394151 16 1 0 0.547557 -0.852616 -0.404776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519752 0.000000 3 C 2.568119 1.440311 0.000000 4 C 3.073845 2.569785 1.431875 0.000000 5 C 4.548122 3.890385 2.542348 1.527019 0.000000 6 H 5.131564 4.708083 3.431204 2.154289 1.088637 7 H 5.116841 4.197797 2.758594 2.176529 1.090270 8 H 4.814576 4.159507 2.938295 2.156092 1.090092 9 H 2.704184 2.752304 2.112995 1.090829 2.218332 10 H 3.260034 2.862386 1.894063 1.127696 2.175367 11 H 3.526826 2.151453 1.089776 2.159801 2.727618 12 H 2.208688 1.100008 2.065207 3.334574 4.594168 13 H 2.196267 1.116133 1.967285 3.156888 4.229204 14 H 1.089078 2.142278 3.456940 4.136322 5.591319 15 H 1.090931 2.165121 2.903599 3.129591 4.650566 16 H 1.090691 2.174922 2.872495 3.017900 4.356012 6 7 8 9 10 6 H 0.000000 7 H 1.769943 0.000000 8 H 1.766717 1.772334 0.000000 9 H 2.539675 3.114174 2.576415 0.000000 10 H 2.487097 2.529896 3.083205 1.740663 0.000000 11 H 3.721138 2.519239 3.094971 3.060977 2.508155 12 H 5.425162 4.686427 4.973981 3.688763 3.355933 13 H 5.161201 4.510899 4.230800 3.332260 3.717984 14 H 6.211084 6.118712 5.795170 3.772602 4.303333 15 H 5.061468 5.206114 5.123160 2.745761 2.955944 16 H 4.860448 5.108162 4.447298 2.339920 3.460211 11 12 13 14 15 11 H 0.000000 12 H 2.364790 0.000000 13 H 2.371931 1.697234 0.000000 14 H 4.290883 2.493260 2.519315 0.000000 15 H 3.874821 2.607336 3.104263 1.764260 0.000000 16 H 3.902606 3.110606 2.551458 1.763162 1.771812 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 -2.084703 -0.696164 0.056059 2 6 0 -1.378183 0.649375 0.057066 3 6 0 0.052339 0.719983 -0.094971 4 6 0 0.962867 -0.380851 -0.191755 5 6 0 2.428605 -0.145361 0.165938 6 1 0 3.033144 -0.976597 -0.192821 7 1 0 2.804205 0.776355 -0.279093 8 1 0 2.539280 -0.082279 1.248562 9 1 0 0.544422 -1.316076 0.182633 10 1 0 0.867198 -0.482193 -1.310806 11 1 0 0.471310 1.722245 -0.181837 12 1 0 -1.829288 1.391616 -0.617916 13 1 0 -1.492971 1.180175 1.032171 14 1 0 -3.148018 -0.544356 0.236079 15 1 0 -1.972845 -1.195626 -0.907350 16 1 0 -1.701985 -1.355157 0.836354 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6159789 2.3861282 2.1335227 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.6113652566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 -2.084703 -0.696164 0.056059 2 C 2 1.9255 1.100 -1.378183 0.649375 0.057066 3 C 3 1.9255 1.100 0.052339 0.719983 -0.094971 4 C 4 1.9255 1.100 0.962867 -0.380851 -0.191755 5 C 5 1.9255 1.100 2.428605 -0.145361 0.165938 6 H 6 1.4430 1.100 3.033144 -0.976597 -0.192821 7 H 7 1.4430 1.100 2.804205 0.776355 -0.279093 8 H 8 1.4430 1.100 2.539280 -0.082279 1.248562 9 H 9 1.4430 1.100 0.544422 -1.316076 0.182633 10 H 10 1.4430 1.100 0.867198 -0.482193 -1.310806 11 H 11 1.4430 1.100 0.471310 1.722245 -0.181837 12 H 12 1.4430 1.100 -1.829288 1.391616 -0.617916 13 H 13 1.4430 1.100 -1.492971 1.180175 1.032171 14 H 14 1.4430 1.100 -3.148018 -0.544356 0.236079 15 H 15 1.4430 1.100 -1.972845 -1.195626 -0.907350 16 H 16 1.4430 1.100 -1.701985 -1.355157 0.836354 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.75D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262212/Gau-3742.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000049 -0.000038 0.000008 Ang= -0.01 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= 4501875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 187. Iteration 1 A*A^-1 deviation from orthogonality is 1.55D-15 for 1023 561. Iteration 1 A^-1*A deviation from unit magnitude is 2.89D-15 for 958. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 894 302. Error on total polarization charges = 0.00840 SCF Done: E(RB3LYP) = -196.993013511 A.U. after 6 cycles NFock= 6 Conv=0.68D-08 -V/T= 2.0054 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 -0.000001682 0.000001214 0.000000754 2 6 0.000022785 -0.000004265 -0.000019351 3 6 -0.000025701 -0.000012918 0.000006593 4 6 0.000011308 0.000025120 0.000008574 5 6 -0.000009988 0.000006889 0.000002519 6 1 0.000000179 0.000015249 0.000014027 7 1 -0.000008241 -0.000001159 0.000010541 8 1 0.000005725 0.000004268 -0.000000129 9 1 0.000003575 0.000009378 0.000001808 10 1 -0.000001833 -0.000003684 0.000005330 11 1 -0.000007241 -0.000014819 -0.000000194 12 1 -0.000012288 -0.000019278 -0.000002153 13 1 -0.000000711 -0.000015092 -0.000004587 14 1 0.000008851 -0.000005836 -0.000013412 15 1 0.000003026 0.000006411 0.000001732 16 1 0.000012236 0.000008521 -0.000012053 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025701 RMS 0.000010553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012408 RMS 0.000003577 Search for a local minimum. Step number 8 out of a maximum of 82 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.62D-07 DEPred=-3.31D-08 R= 4.91D+00 Trust test= 4.91D+00 RLast= 5.32D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 0 0 1 1 0 Eigenvalues --- 0.00177 0.00266 0.00508 0.00895 0.02202 Eigenvalues --- 0.02709 0.03372 0.04685 0.05151 0.05523 Eigenvalues --- 0.05582 0.05786 0.05815 0.09623 0.10589 Eigenvalues --- 0.13559 0.14368 0.15841 0.15941 0.15996 Eigenvalues --- 0.16000 0.16033 0.16299 0.16649 0.21540 Eigenvalues --- 0.22008 0.22359 0.28975 0.29911 0.30872 Eigenvalues --- 0.31175 0.33348 0.34549 0.34718 0.34767 Eigenvalues --- 0.34784 0.34806 0.34851 0.34959 0.34970 Eigenvalues --- 0.38618 0.40911 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 8 7 6 5 4 3 2 1 RFO step: Lambda=-4.90299845D-09. DIIS inversion failure, remove point 8. DIIS inversion failure, remove point 7. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 8 DidBck=F Rises=F RFO-DIIS coefs: 1.40751 -0.48839 0.08088 0.00000 0.00000 RFO-DIIS coefs: 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00027782 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87192 -0.00000 -0.00004 0.00002 -0.00002 2.87190 R2 2.05806 0.00000 -0.00000 0.00000 -0.00000 2.05806 R3 2.06156 0.00000 0.00000 0.00000 0.00000 2.06157 R4 2.06111 -0.00000 0.00000 -0.00000 -0.00000 2.06110 R5 2.72179 -0.00001 -0.00005 0.00001 -0.00004 2.72176 R6 2.07871 0.00000 -0.00002 0.00001 -0.00002 2.07870 R7 2.10919 0.00001 0.00008 -0.00001 0.00007 2.10926 R8 2.70585 0.00001 0.00001 0.00003 0.00004 2.70589 R9 2.05938 -0.00000 -0.00000 -0.00000 -0.00000 2.05938 R10 2.88565 -0.00000 -0.00002 -0.00001 -0.00003 2.88562 R11 2.06137 0.00000 0.00001 -0.00000 0.00001 2.06138 R12 2.13104 -0.00001 -0.00001 -0.00003 -0.00003 2.13100 R13 2.05722 0.00000 0.00000 0.00000 0.00000 2.05723 R14 2.06031 0.00000 0.00000 0.00000 0.00000 2.06031 R15 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 A1 1.90749 0.00000 0.00001 0.00003 0.00003 1.90752 A2 1.93721 -0.00000 -0.00003 -0.00000 -0.00004 1.93717 A3 1.95124 0.00000 0.00001 0.00003 0.00004 1.95128 A4 1.88589 -0.00000 0.00001 -0.00001 0.00000 1.88589 A5 1.88447 -0.00000 0.00001 -0.00003 -0.00002 1.88446 A6 1.89567 -0.00000 -0.00001 -0.00002 -0.00002 1.89565 A7 2.10025 0.00001 0.00006 0.00004 0.00010 2.10035 A8 1.98926 -0.00000 0.00007 -0.00005 0.00002 1.98928 A9 1.95392 0.00000 -0.00002 0.00003 0.00001 1.95393 A10 1.88541 -0.00000 0.00011 -0.00001 0.00010 1.88552 A11 1.74269 -0.00001 -0.00023 0.00002 -0.00021 1.74249 A12 1.74468 -0.00000 -0.00005 -0.00004 -0.00008 1.74460 A13 2.21558 0.00000 -0.00004 0.00002 -0.00001 2.21557 A14 2.02122 0.00000 -0.00001 0.00001 0.00001 2.02122 A15 2.04565 -0.00000 0.00004 -0.00003 0.00001 2.04566 A16 2.06688 -0.00001 0.00005 -0.00005 0.00000 2.06688 A17 1.97361 0.00000 -0.00003 -0.00003 -0.00006 1.97355 A18 1.65310 0.00001 -0.00001 0.00012 0.00011 1.65321 A19 2.00428 0.00000 -0.00003 -0.00001 -0.00003 2.00424 A20 1.90470 -0.00000 0.00007 0.00001 0.00008 1.90478 A21 1.80389 -0.00000 -0.00005 -0.00001 -0.00007 1.80383 A22 1.91568 0.00000 0.00001 0.00001 0.00003 1.91570 A23 1.94490 0.00000 0.00000 0.00001 0.00001 1.94491 A24 1.91667 0.00000 -0.00001 0.00001 0.00000 1.91667 A25 1.89620 -0.00000 0.00000 -0.00001 -0.00001 1.89618 A26 1.89135 -0.00000 -0.00001 -0.00001 -0.00001 1.89134 A27 1.89810 -0.00000 -0.00000 -0.00001 -0.00001 1.89809 D1 3.08832 -0.00000 -0.00038 0.00002 -0.00036 3.08797 D2 -0.91299 0.00000 -0.00006 -0.00001 -0.00007 -0.91305 D3 1.05128 -0.00000 -0.00009 -0.00007 -0.00015 1.05113 D4 -1.11656 -0.00000 -0.00038 0.00003 -0.00036 -1.11691 D5 1.16532 0.00000 -0.00007 0.00000 -0.00007 1.16525 D6 3.12958 -0.00000 -0.00009 -0.00006 -0.00015 3.12943 D7 1.00305 -0.00000 -0.00041 0.00003 -0.00038 1.00267 D8 -2.99825 0.00000 -0.00009 -0.00000 -0.00009 -2.99834 D9 -1.03399 -0.00000 -0.00012 -0.00006 -0.00018 -1.03417 D10 -0.05771 -0.00000 -0.00017 -0.00011 -0.00028 -0.05800 D11 3.04095 -0.00000 -0.00010 -0.00004 -0.00014 3.04080 D12 -2.38388 -0.00000 -0.00046 -0.00006 -0.00052 -2.38440 D13 0.71478 -0.00000 -0.00038 0.00000 -0.00038 0.71440 D14 2.08495 0.00000 -0.00035 -0.00003 -0.00038 2.08457 D15 -1.09958 0.00000 -0.00028 0.00004 -0.00024 -1.09982 D16 -2.75157 0.00000 -0.00014 0.00012 -0.00002 -2.75159 D17 -0.33305 -0.00000 -0.00016 0.00002 -0.00014 -0.33319 D18 1.52894 -0.00000 -0.00023 0.00005 -0.00018 1.52876 D19 0.43348 0.00000 -0.00021 0.00005 -0.00016 0.43332 D20 2.85201 -0.00000 -0.00023 -0.00005 -0.00029 2.85172 D21 -1.56919 -0.00000 -0.00030 -0.00002 -0.00032 -1.56951 D22 -2.88949 -0.00000 0.00035 -0.00008 0.00027 -2.88922 D23 -0.78820 -0.00000 0.00036 -0.00008 0.00028 -0.78792 D24 1.31614 -0.00000 0.00035 -0.00008 0.00027 1.31641 D25 0.98734 0.00000 0.00037 0.00004 0.00041 0.98775 D26 3.08864 0.00000 0.00038 0.00004 0.00042 3.08905 D27 -1.09021 0.00000 0.00037 0.00003 0.00041 -1.08980 D28 -1.02792 0.00000 0.00041 0.00005 0.00046 -1.02746 D29 1.07338 0.00000 0.00042 0.00005 0.00047 1.07385 D30 -3.10546 0.00000 0.00041 0.00005 0.00046 -3.10501 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000904 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-7.319739D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5198 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4403 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1161 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4319 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0898 -DE/DX = 0.0 ! ! R10 R(4,5) 1.527 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0908 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1277 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0886 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0903 -DE/DX = 0.0 ! ! R15 R(5,8) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,14) 109.2914 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.9938 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.7979 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.0533 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.9724 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.6138 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.3357 -DE/DX = 0.0 ! ! A8 A(1,2,12) 113.9761 -DE/DX = 0.0 ! ! A9 A(1,2,13) 111.9515 -DE/DX = 0.0 ! ! A10 A(3,2,12) 108.0263 -DE/DX = 0.0 ! ! A11 A(3,2,13) 99.849 -DE/DX = 0.0 ! ! A12 A(12,2,13) 99.963 -DE/DX = 0.0 ! ! A13 A(2,3,4) 126.9432 -DE/DX = 0.0 ! ! A14 A(2,3,11) 115.8072 -DE/DX = 0.0 ! ! A15 A(4,3,11) 117.2069 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.4235 -DE/DX = 0.0 ! ! A17 A(3,4,9) 113.0794 -DE/DX = 0.0 ! ! A18 A(3,4,10) 94.7159 -DE/DX = 0.0 ! ! A19 A(5,4,9) 114.8365 -DE/DX = 0.0 ! ! A20 A(5,4,10) 109.1315 -DE/DX = 0.0 ! ! A21 A(9,4,10) 103.3555 -DE/DX = 0.0 ! ! A22 A(4,5,6) 109.7603 -DE/DX = 0.0 ! ! A23 A(4,5,7) 111.4345 -DE/DX = 0.0 ! ! A24 A(4,5,8) 109.8169 -DE/DX = 0.0 ! ! A25 A(6,5,7) 108.644 -DE/DX = 0.0 ! ! A26 A(6,5,8) 108.3666 -DE/DX = 0.0 ! ! A27 A(7,5,8) 108.753 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 176.9478 -DE/DX = 0.0 ! ! D2 D(14,1,2,12) -52.3102 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 60.2339 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -63.9741 -DE/DX = 0.0 ! ! D5 D(15,1,2,12) 66.7678 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 179.3119 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 57.4707 -DE/DX = 0.0 ! ! D8 D(16,1,2,12) -171.7873 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -59.2432 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -3.3067 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 174.2333 -DE/DX = 0.0 ! ! D12 D(12,2,3,4) -136.5863 -DE/DX = 0.0 ! ! D13 D(12,2,3,11) 40.9538 -DE/DX = 0.0 ! ! D14 D(13,2,3,4) 119.4586 -DE/DX = 0.0 ! ! D15 D(13,2,3,11) -63.0013 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -157.6535 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -19.0822 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 87.6019 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 24.8366 -DE/DX = 0.0 ! ! D20 D(11,3,4,9) 163.4079 -DE/DX = 0.0 ! ! D21 D(11,3,4,10) -89.908 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -165.5557 -DE/DX = 0.0 ! ! D23 D(3,4,5,7) -45.1604 -DE/DX = 0.0 ! ! D24 D(3,4,5,8) 75.4095 -DE/DX = 0.0 ! ! D25 D(9,4,5,6) 56.5706 -DE/DX = 0.0 ! ! D26 D(9,4,5,7) 176.9659 -DE/DX = 0.0 ! ! D27 D(9,4,5,8) -62.4642 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -58.8952 -DE/DX = 0.0 ! ! D29 D(10,4,5,7) 61.5001 -DE/DX = 0.0 ! ! D30 D(10,4,5,8) -177.93 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001661 -0.001434 -0.000480 2 6 0 0.001361 0.001795 1.519266 3 6 0 1.245884 0.011305 2.244225 4 6 0 2.564975 -0.047422 1.690314 5 6 0 3.705373 -0.538438 2.579236 6 1 0 4.661582 -0.290604 2.121664 7 1 0 3.663886 -0.082510 3.568729 8 1 0 3.647852 -1.621396 2.689672 9 1 0 2.583175 -0.429593 0.668785 10 1 0 2.657539 1.068027 1.552817 11 1 0 1.163870 0.111644 3.326268 12 1 0 -0.658595 0.760042 1.965962 13 1 0 -0.457238 -0.924995 1.939384 14 1 0 -1.028472 -0.063505 -0.358109 15 1 0 0.438585 0.915810 -0.394151 16 1 0 0.547557 -0.852616 -0.404776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519752 0.000000 3 C 2.568119 1.440311 0.000000 4 C 3.073845 2.569785 1.431875 0.000000 5 C 4.548122 3.890385 2.542348 1.527019 0.000000 6 H 5.131564 4.708083 3.431204 2.154289 1.088637 7 H 5.116841 4.197797 2.758594 2.176529 1.090270 8 H 4.814576 4.159507 2.938295 2.156092 1.090092 9 H 2.704184 2.752304 2.112995 1.090829 2.218332 10 H 3.260034 2.862386 1.894063 1.127696 2.175367 11 H 3.526826 2.151453 1.089776 2.159801 2.727618 12 H 2.208688 1.100008 2.065207 3.334574 4.594168 13 H 2.196267 1.116133 1.967285 3.156888 4.229204 14 H 1.089078 2.142278 3.456940 4.136322 5.591319 15 H 1.090931 2.165121 2.903599 3.129591 4.650566 16 H 1.090691 2.174922 2.872495 3.017900 4.356012 6 7 8 9 10 6 H 0.000000 7 H 1.769943 0.000000 8 H 1.766717 1.772334 0.000000 9 H 2.539675 3.114174 2.576415 0.000000 10 H 2.487097 2.529896 3.083205 1.740663 0.000000 11 H 3.721138 2.519239 3.094971 3.060977 2.508155 12 H 5.425162 4.686427 4.973981 3.688763 3.355933 13 H 5.161201 4.510899 4.230800 3.332260 3.717984 14 H 6.211084 6.118712 5.795170 3.772602 4.303333 15 H 5.061468 5.206114 5.123160 2.745761 2.955944 16 H 4.860448 5.108162 4.447298 2.339920 3.460211 11 12 13 14 15 11 H 0.000000 12 H 2.364790 0.000000 13 H 2.371931 1.697234 0.000000 14 H 4.290883 2.493260 2.519315 0.000000 15 H 3.874821 2.607336 3.104263 1.764260 0.000000 16 H 3.902606 3.110606 2.551458 1.763162 1.771812 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 -2.084703 -0.696164 0.056059 2 6 0 -1.378183 0.649375 0.057066 3 6 0 0.052339 0.719983 -0.094971 4 6 0 0.962867 -0.380851 -0.191755 5 6 0 2.428605 -0.145361 0.165938 6 1 0 3.033144 -0.976597 -0.192821 7 1 0 2.804205 0.776355 -0.279093 8 1 0 2.539280 -0.082279 1.248562 9 1 0 0.544422 -1.316076 0.182633 10 1 0 0.867198 -0.482193 -1.310806 11 1 0 0.471310 1.722245 -0.181837 12 1 0 -1.829288 1.391616 -0.617916 13 1 0 -1.492971 1.180175 1.032171 14 1 0 -3.148018 -0.544356 0.236079 15 1 0 -1.972845 -1.195626 -0.907350 16 1 0 -1.701985 -1.355157 0.836354 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6159789 2.3861282 2.1335227 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.31949 -10.23453 -10.23215 -10.18997 -10.18705 Alpha occ. eigenvalues -- -0.89737 -0.81337 -0.73021 -0.68437 -0.60595 Alpha occ. eigenvalues -- -0.53207 -0.50742 -0.49394 -0.47422 -0.42443 Alpha occ. eigenvalues -- -0.41612 -0.40441 -0.39492 -0.38910 -0.38352 Alpha virt. eigenvalues -- -0.15402 -0.00452 0.01263 0.01798 0.02981 Alpha virt. eigenvalues -- 0.04262 0.04776 0.05546 0.05888 0.06664 Alpha virt. eigenvalues -- 0.08000 0.08238 0.09387 0.09826 0.11074 Alpha virt. eigenvalues -- 0.11483 0.12448 0.13318 0.14101 0.14617 Alpha virt. eigenvalues -- 0.15800 0.15955 0.16476 0.18043 0.19302 Alpha virt. eigenvalues -- 0.20009 0.20216 0.21160 0.22329 0.22765 Alpha virt. eigenvalues -- 0.23346 0.23909 0.25935 0.26297 0.29159 Alpha virt. eigenvalues -- 0.30618 0.36611 0.37711 0.38893 0.40271 Alpha virt. eigenvalues -- 0.42831 0.44541 0.45408 0.46646 0.47911 Alpha virt. eigenvalues -- 0.49592 0.50978 0.52380 0.53553 0.54467 Alpha virt. eigenvalues -- 0.55194 0.56076 0.57659 0.58111 0.59837 Alpha virt. eigenvalues -- 0.61117 0.62318 0.63982 0.64879 0.65641 Alpha virt. eigenvalues -- 0.67222 0.68539 0.69124 0.72396 0.73335 Alpha virt. eigenvalues -- 0.77537 0.80408 0.82548 0.83359 0.86257 Alpha virt. eigenvalues -- 0.87641 0.90392 0.91805 0.96811 1.01510 Alpha virt. eigenvalues -- 1.03852 1.05785 1.09382 1.12766 1.13106 Alpha virt. eigenvalues -- 1.15170 1.17583 1.19769 1.22557 1.25091 Alpha virt. eigenvalues -- 1.27037 1.29420 1.30545 1.33324 1.39468 Alpha virt. eigenvalues -- 1.43256 1.44705 1.46002 1.54775 1.65325 Alpha virt. eigenvalues -- 1.66663 1.69725 1.70074 1.75434 1.78512 Alpha virt. eigenvalues -- 1.80067 1.85183 1.87102 1.97220 1.98139 Alpha virt. eigenvalues -- 2.00752 2.03920 2.09476 2.10588 2.15629 Alpha virt. eigenvalues -- 2.16236 2.21237 2.23831 2.24510 2.26138 Alpha virt. eigenvalues -- 2.28006 2.31594 2.32937 2.34370 2.36004 Alpha virt. eigenvalues -- 2.38539 2.41410 2.43567 2.48664 2.52217 Alpha virt. eigenvalues -- 2.56680 2.62414 2.63949 2.64551 2.67061 Alpha virt. eigenvalues -- 2.72057 2.72526 2.76826 2.79263 2.81370 Alpha virt. eigenvalues -- 2.83435 2.91131 2.96509 3.06852 3.12286 Alpha virt. eigenvalues -- 3.15151 3.18843 3.21066 3.21527 3.25026 Alpha virt. eigenvalues -- 3.27232 3.30101 3.34544 3.36479 3.37730 Alpha virt. eigenvalues -- 3.40312 3.40983 3.43256 3.45152 3.47773 Alpha virt. eigenvalues -- 3.49867 3.50711 3.54542 3.55381 3.58685 Alpha virt. eigenvalues -- 3.59341 3.65414 3.71995 3.72791 3.74571 Alpha virt. eigenvalues -- 3.86128 4.13131 4.15862 4.21528 4.22307 Alpha virt. eigenvalues -- 4.23306 4.23644 4.34295 4.44316 4.51609 Alpha virt. eigenvalues -- 4.77604 23.73602 23.88042 23.88859 24.01584 Alpha virt. eigenvalues -- 24.06952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265660 0.082218 0.079053 -0.110519 -0.006768 0.000747 2 C 0.082218 5.303529 0.150273 0.009341 0.005914 -0.003795 3 C 0.079053 0.150273 4.804583 0.269739 -0.007786 0.023731 4 C -0.110519 0.009341 0.269739 5.287748 0.158393 -0.042286 5 C -0.006768 0.005914 -0.007786 0.158393 5.160307 0.402333 6 H 0.000747 -0.003795 0.023731 -0.042286 0.402333 0.525393 7 H -0.001135 0.011296 -0.018741 -0.044072 0.422039 -0.023145 8 H 0.000322 -0.007203 -0.019168 -0.019078 0.416604 -0.023966 9 H -0.001853 0.024911 -0.065418 0.416091 -0.030044 -0.002682 10 H -0.001546 -0.014504 -0.017540 0.376268 -0.023509 -0.006022 11 H 0.002283 0.004930 0.357742 -0.019592 -0.008250 -0.000206 12 H -0.036462 0.414218 -0.046438 0.012265 -0.002134 0.000015 13 H -0.028195 0.388785 -0.016155 -0.020033 0.004198 0.000009 14 H 0.389790 -0.034416 0.021429 0.002852 0.000238 -0.000001 15 H 0.425767 -0.046928 -0.007741 -0.003632 0.003995 0.000007 16 H 0.426999 -0.036838 -0.014605 0.000562 -0.006398 0.000017 7 8 9 10 11 12 1 C -0.001135 0.000322 -0.001853 -0.001546 0.002283 -0.036462 2 C 0.011296 -0.007203 0.024911 -0.014504 0.004930 0.414218 3 C -0.018741 -0.019168 -0.065418 -0.017540 0.357742 -0.046438 4 C -0.044072 -0.019078 0.416091 0.376268 -0.019592 0.012265 5 C 0.422039 0.416604 -0.030044 -0.023509 -0.008250 -0.002134 6 H -0.023145 -0.023966 -0.002682 -0.006022 -0.000206 0.000015 7 H 0.526018 -0.026282 0.004955 -0.003535 0.004101 -0.000011 8 H -0.026282 0.518509 -0.003397 0.004783 0.000613 -0.000046 9 H 0.004955 -0.003397 0.492116 -0.018616 0.004343 0.000247 10 H -0.003535 0.004783 -0.018616 0.444912 0.000927 -0.002107 11 H 0.004101 0.000613 0.004343 0.000927 0.458818 -0.004260 12 H -0.000011 -0.000046 0.000247 -0.002107 -0.004260 0.482455 13 H -0.000063 0.000206 -0.000936 0.001107 -0.002476 -0.018317 14 H 0.000002 -0.000001 0.000083 -0.000036 -0.000108 -0.004173 15 H -0.000007 0.000012 -0.001679 0.001680 -0.000157 -0.002997 16 H -0.000004 -0.000035 0.002737 -0.000605 -0.000139 0.005240 13 14 15 16 1 C -0.028195 0.389790 0.425767 0.426999 2 C 0.388785 -0.034416 -0.046928 -0.036838 3 C -0.016155 0.021429 -0.007741 -0.014605 4 C -0.020033 0.002852 -0.003632 0.000562 5 C 0.004198 0.000238 0.003995 -0.006398 6 H 0.000009 -0.000001 0.000007 0.000017 7 H -0.000063 0.000002 -0.000007 -0.000004 8 H 0.000206 -0.000001 0.000012 -0.000035 9 H -0.000936 0.000083 -0.001679 0.002737 10 H 0.001107 -0.000036 0.001680 -0.000605 11 H -0.002476 -0.000108 -0.000157 -0.000139 12 H -0.018317 -0.004173 -0.002997 0.005240 13 H 0.466461 -0.004545 0.005186 -0.004480 14 H -0.004545 0.519068 -0.022009 -0.021307 15 H 0.005186 -0.022009 0.519709 -0.030059 16 H -0.004480 -0.021307 -0.030059 0.523895 Mulliken charges: 1 1 C -0.486363 2 C -0.251732 3 C 0.507042 4 C -0.274049 5 C -0.489133 6 H 0.149852 7 H 0.148582 8 H 0.158125 9 H 0.179142 10 H 0.258343 11 H 0.201431 12 H 0.202505 13 H 0.229249 14 H 0.153133 15 H 0.158854 16 H 0.155019 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019357 2 C 0.180022 3 C 0.708474 4 C 0.163435 5 C -0.032574 Electronic spatial extent (au): = 611.9300 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2816 Y= 1.9425 Z= -0.5331 Tot= 2.0339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9186 YY= -25.9449 ZZ= -28.8338 XY= -1.8232 XZ= -1.0157 YZ= 0.2857 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6471 YY= -0.3791 ZZ= -3.2680 XY= -1.8232 XZ= -1.0157 YZ= 0.2857 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1407 YYY= 6.7115 ZZZ= -1.1144 XYY= -0.9188 XXY= 1.9580 XXZ= 0.1746 XZZ= -0.0574 YZZ= 0.8654 YYZ= -0.5605 XYZ= -0.1110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -571.6692 YYYY= -120.5583 ZZZZ= -54.2631 XXXY= -9.5589 XXXZ= -3.5712 YYYX= -4.3180 YYYZ= -1.7984 ZZZX= -0.7153 ZZZY= 2.8103 XXYY= -116.5124 XXZZ= -109.8409 YYZZ= -28.9494 XXYZ= 0.4229 YYXZ= -1.8310 ZZXY= -2.6288 N-N= 1.796113652566D+02 E-N=-8.056864572637D+02 KE= 1.959374684464D+02 B after Tr= 0.000449 -0.001758 0.001197 Rot= 1.000000 -0.000655 0.000071 -0.000545 Ang= -0.10 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,4,B9,5,A8,6,D7,0 H,3,B10,2,A9,1,D8,0 H,2,B11,1,A10,3,D9,0 H,2,B12,1,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 Variables: B1=1.5197523 B2=1.44031107 B3=1.43187476 B4=1.52701895 B5=1.08863653 B6=1.09026991 B7=1.09009238 B8=1.09082876 B9=1.12769632 B10=1.08977584 B11=1.10000828 B12=1.11613301 B13=1.08907827 B14=1.09093082 B15=1.09069084 A1=120.33569411 A2=126.94323324 A3=118.42348069 A4=109.7602644 A5=111.43446268 A6=109.81688362 A7=114.8365147 A8=109.13150656 A9=115.8071539 A10=113.97605974 A11=111.95154089 A12=109.29136033 A13=110.99378764 A14=111.79794807 D1=-3.30673722 D2=-157.65349266 D3=-165.55573922 D4=-45.16038805 D5=75.40950467 D6=56.57057493 D7=-58.89523552 D8=174.23332404 D9=130.74194831 D10=-116.7139452 D11=176.94782037 D12=-63.97413003 D13=57.4707306 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-311+G(2d,p)\C5H11(1+)\ESSELMAN\22-M ay-2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ SCRF=(PCM,Solvent=Water) te mperature=368.0\\C5H11(+1) syn 3-pentyl carbocation C1 (H2O, 95C)\\1,1 \C,-0.0016610969,-0.0014340862,-0.0004801338\C,0.0013607541,0.00179541 01,1.519265731\C,1.2458844345,0.0113045377,2.2442252967\C,2.5649747825 ,-0.0474217413,1.6903144667\C,3.7053729127,-0.5384383194,2.5792361165\ H,4.6615818323,-0.2906038342,2.1216641869\H,3.663885914,-0.0825102405, 3.5687293709\H,3.6478516114,-1.6213956487,2.6896721841\H,2.5831748099, -0.4295927552,0.6687854878\H,2.6575385782,1.0680268037,1.5528172514\H, 1.1638696753,0.1116438675,3.3262682648\H,-0.6585953229,0.7600423006,1. 9659623336\H,-0.4572378236,-0.9249951364,1.9393842056\H,-1.0284717727, -0.0635053399,-0.3581090977\H,0.4385853325,0.9158100113,-0.3941505457\ H,0.5475570367,-0.8526159208,-0.4047763574\\Version=ES64L-G16RevC.01\S tate=1-A\HF=-196.9930135\RMSD=6.817e-09\RMSF=1.055e-05\Dipole=-0.42460 31,0.2627956,0.6252798\Quadrupole=3.2838315,-2.5304792,-0.7533524,0.09 99181,0.4697035,0.1128284\PG=C01 [X(C5H11)]\\@ The archive entry for this job was punched. The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 20 minutes 9.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 19.5 seconds. File lengths (MBytes): RWF= 56 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Thu May 22 21:18:01 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-1704971/262212/Gau-3742.chk" ------------------------------------------------ C5H11(+1) syn 3-pentyl carbocation C1 (H2O, 95C) ------------------------------------------------ Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0016610969,-0.0014340862,-0.0004801338 C,0,0.0013607541,0.0017954101,1.519265731 C,0,1.2458844345,0.0113045377,2.2442252967 C,0,2.5649747825,-0.0474217413,1.6903144667 C,0,3.7053729127,-0.5384383194,2.5792361165 H,0,4.6615818323,-0.2906038342,2.1216641869 H,0,3.663885914,-0.0825102405,3.5687293709 H,0,3.6478516114,-1.6213956487,2.6896721841 H,0,2.5831748099,-0.4295927552,0.6687854878 H,0,2.6575385782,1.0680268037,1.5528172514 H,0,1.1638696753,0.1116438675,3.3262682648 H,0,-0.6585953229,0.7600423006,1.9659623336 H,0,-0.4572378236,-0.9249951364,1.9393842056 H,0,-1.0284717727,-0.0635053399,-0.3581090977 H,0,0.4385853325,0.9158100113,-0.3941505457 H,0,0.5475570367,-0.8526159208,-0.4047763574 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5198 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0891 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0909 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0907 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4403 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.1 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.1161 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4319 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0898 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.527 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0908 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1277 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0886 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.0903 calculate D2E/DX2 analytically ! ! R15 R(5,8) 1.0901 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 109.2914 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 110.9938 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 111.7979 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 108.0533 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 107.9724 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 108.6138 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.3357 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 113.9761 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 111.9515 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 108.0263 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 99.849 calculate D2E/DX2 analytically ! ! A12 A(12,2,13) 99.963 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 126.9432 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 115.8072 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 117.2069 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.4235 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 113.0794 calculate D2E/DX2 analytically ! ! A18 A(3,4,10) 94.7159 calculate D2E/DX2 analytically ! ! A19 A(5,4,9) 114.8365 calculate D2E/DX2 analytically ! ! A20 A(5,4,10) 109.1315 calculate D2E/DX2 analytically ! ! A21 A(9,4,10) 103.3555 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 109.7603 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 111.4345 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 109.8169 calculate D2E/DX2 analytically ! ! A25 A(6,5,7) 108.644 calculate D2E/DX2 analytically ! ! A26 A(6,5,8) 108.3666 calculate D2E/DX2 analytically ! ! A27 A(7,5,8) 108.753 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) 176.9478 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,12) -52.3102 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,13) 60.2339 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) -63.9741 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,12) 66.7678 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,13) 179.3119 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 57.4707 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,12) -171.7873 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,13) -59.2432 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -3.3067 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) 174.2333 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,4) -136.5863 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,11) 40.9538 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,4) 119.4586 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,11) -63.0013 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) -157.6535 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,9) -19.0822 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 87.6019 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,5) 24.8366 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,9) 163.4079 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,10) -89.908 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) -165.5557 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,7) -45.1604 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,8) 75.4095 calculate D2E/DX2 analytically ! ! D25 D(9,4,5,6) 56.5706 calculate D2E/DX2 analytically ! ! D26 D(9,4,5,7) 176.9659 calculate D2E/DX2 analytically ! ! D27 D(9,4,5,8) -62.4642 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -58.8952 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,7) 61.5001 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,8) -177.93 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 -0.001661 -0.001434 -0.000480 2 6 0 0.001361 0.001795 1.519266 3 6 0 1.245884 0.011305 2.244225 4 6 0 2.564975 -0.047422 1.690314 5 6 0 3.705373 -0.538438 2.579236 6 1 0 4.661582 -0.290604 2.121664 7 1 0 3.663886 -0.082510 3.568729 8 1 0 3.647852 -1.621396 2.689672 9 1 0 2.583175 -0.429593 0.668785 10 1 0 2.657539 1.068027 1.552817 11 1 0 1.163870 0.111644 3.326268 12 1 0 -0.658595 0.760042 1.965962 13 1 0 -0.457238 -0.924995 1.939384 14 1 0 -1.028472 -0.063505 -0.358109 15 1 0 0.438585 0.915810 -0.394151 16 1 0 0.547557 -0.852616 -0.404776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.519752 0.000000 3 C 2.568119 1.440311 0.000000 4 C 3.073845 2.569785 1.431875 0.000000 5 C 4.548122 3.890385 2.542348 1.527019 0.000000 6 H 5.131564 4.708083 3.431204 2.154289 1.088637 7 H 5.116841 4.197797 2.758594 2.176529 1.090270 8 H 4.814576 4.159507 2.938295 2.156092 1.090092 9 H 2.704184 2.752304 2.112995 1.090829 2.218332 10 H 3.260034 2.862386 1.894063 1.127696 2.175367 11 H 3.526826 2.151453 1.089776 2.159801 2.727618 12 H 2.208688 1.100008 2.065207 3.334574 4.594168 13 H 2.196267 1.116133 1.967285 3.156888 4.229204 14 H 1.089078 2.142278 3.456940 4.136322 5.591319 15 H 1.090931 2.165121 2.903599 3.129591 4.650566 16 H 1.090691 2.174922 2.872495 3.017900 4.356012 6 7 8 9 10 6 H 0.000000 7 H 1.769943 0.000000 8 H 1.766717 1.772334 0.000000 9 H 2.539675 3.114174 2.576415 0.000000 10 H 2.487097 2.529896 3.083205 1.740663 0.000000 11 H 3.721138 2.519239 3.094971 3.060977 2.508155 12 H 5.425162 4.686427 4.973981 3.688763 3.355933 13 H 5.161201 4.510899 4.230800 3.332260 3.717984 14 H 6.211084 6.118712 5.795170 3.772602 4.303333 15 H 5.061468 5.206114 5.123160 2.745761 2.955944 16 H 4.860448 5.108162 4.447298 2.339920 3.460211 11 12 13 14 15 11 H 0.000000 12 H 2.364790 0.000000 13 H 2.371931 1.697234 0.000000 14 H 4.290883 2.493260 2.519315 0.000000 15 H 3.874821 2.607336 3.104263 1.764260 0.000000 16 H 3.902606 3.110606 2.551458 1.763162 1.771812 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C1[X(C5H11)] Deg. of freedom 42 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 -2.084703 -0.696164 0.056059 2 6 0 -1.378183 0.649375 0.057066 3 6 0 0.052339 0.719983 -0.094971 4 6 0 0.962867 -0.380851 -0.191755 5 6 0 2.428605 -0.145361 0.165938 6 1 0 3.033144 -0.976597 -0.192821 7 1 0 2.804205 0.776355 -0.279093 8 1 0 2.539280 -0.082279 1.248562 9 1 0 0.544422 -1.316076 0.182633 10 1 0 0.867198 -0.482193 -1.310806 11 1 0 0.471310 1.722245 -0.181837 12 1 0 -1.829288 1.391616 -0.617916 13 1 0 -1.492971 1.180175 1.032171 14 1 0 -3.148018 -0.544356 0.236079 15 1 0 -1.972845 -1.195626 -0.907350 16 1 0 -1.701985 -1.355157 0.836354 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6159789 2.3861282 2.1335227 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 211 symmetry adapted cartesian basis functions of A symmetry. There are 201 symmetry adapted basis functions of A symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 179.6113652566 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 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= 16. 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 -2.084703 -0.696164 0.056059 2 C 2 1.9255 1.100 -1.378183 0.649375 0.057066 3 C 3 1.9255 1.100 0.052339 0.719983 -0.094971 4 C 4 1.9255 1.100 0.962867 -0.380851 -0.191755 5 C 5 1.9255 1.100 2.428605 -0.145361 0.165938 6 H 6 1.4430 1.100 3.033144 -0.976597 -0.192821 7 H 7 1.4430 1.100 2.804205 0.776355 -0.279093 8 H 8 1.4430 1.100 2.539280 -0.082279 1.248562 9 H 9 1.4430 1.100 0.544422 -1.316076 0.182633 10 H 10 1.4430 1.100 0.867198 -0.482193 -1.310806 11 H 11 1.4430 1.100 0.471310 1.722245 -0.181837 12 H 12 1.4430 1.100 -1.829288 1.391616 -0.617916 13 H 13 1.4430 1.100 -1.492971 1.180175 1.032171 14 H 14 1.4430 1.100 -3.148018 -0.544356 0.236079 15 H 15 1.4430 1.100 -1.972845 -1.195626 -0.907350 16 H 16 1.4430 1.100 -1.701985 -1.355157 0.836354 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 1.75D-05 NBF= 201 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 201 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262212/Gau-3742.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= 4501875. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 741. Iteration 1 A*A^-1 deviation from orthogonality is 2.00D-15 for 924 365. Iteration 1 A^-1*A deviation from unit magnitude is 3.55D-15 for 187. Iteration 1 A^-1*A deviation from orthogonality is 2.44D-15 for 1053 639. Error on total polarization charges = 0.00840 SCF Done: E(RB3LYP) = -196.993013511 A.U. after 1 cycles NFock= 1 Conv=0.22D-08 -V/T= 2.0054 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 201 NBasis= 201 NAE= 20 NBE= 20 NFC= 0 NFV= 0 NROrb= 201 NOA= 20 NOB= 20 NVA= 181 NVB= 181 **** Warning!!: The largest alpha MO coefficient is 0.65160369D+02 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 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=1111111111111111 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=222660011. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 48 vectors produced by pass 0 Test12= 7.10D-15 1.96D-09 XBig12= 5.12D+01 3.06D+00. AX will form 48 AO Fock derivatives at one time. 48 vectors produced by pass 1 Test12= 7.10D-15 1.96D-09 XBig12= 1.43D+00 2.40D-01. 48 vectors produced by pass 2 Test12= 7.10D-15 1.96D-09 XBig12= 1.74D-02 1.42D-02. 48 vectors produced by pass 3 Test12= 7.10D-15 1.96D-09 XBig12= 3.65D-05 7.56D-04. 48 vectors produced by pass 4 Test12= 7.10D-15 1.96D-09 XBig12= 3.46D-08 1.86D-05. 19 vectors produced by pass 5 Test12= 7.10D-15 1.96D-09 XBig12= 2.49D-11 4.75D-07. 3 vectors produced by pass 6 Test12= 7.10D-15 1.96D-09 XBig12= 1.84D-14 1.44D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 262 with 51 vectors. Isotropic polarizability for W= 0.000000 73.14 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) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.31949 -10.23453 -10.23215 -10.18997 -10.18705 Alpha occ. eigenvalues -- -0.89737 -0.81337 -0.73021 -0.68437 -0.60595 Alpha occ. eigenvalues -- -0.53207 -0.50742 -0.49394 -0.47422 -0.42443 Alpha occ. eigenvalues -- -0.41612 -0.40441 -0.39492 -0.38910 -0.38352 Alpha virt. eigenvalues -- -0.15402 -0.00452 0.01263 0.01798 0.02981 Alpha virt. eigenvalues -- 0.04262 0.04776 0.05546 0.05888 0.06664 Alpha virt. eigenvalues -- 0.08000 0.08238 0.09387 0.09826 0.11074 Alpha virt. eigenvalues -- 0.11483 0.12448 0.13318 0.14101 0.14617 Alpha virt. eigenvalues -- 0.15800 0.15955 0.16476 0.18043 0.19302 Alpha virt. eigenvalues -- 0.20009 0.20216 0.21160 0.22329 0.22765 Alpha virt. eigenvalues -- 0.23346 0.23909 0.25935 0.26297 0.29159 Alpha virt. eigenvalues -- 0.30618 0.36611 0.37711 0.38893 0.40271 Alpha virt. eigenvalues -- 0.42831 0.44541 0.45408 0.46646 0.47911 Alpha virt. eigenvalues -- 0.49592 0.50978 0.52380 0.53553 0.54467 Alpha virt. eigenvalues -- 0.55194 0.56076 0.57659 0.58111 0.59837 Alpha virt. eigenvalues -- 0.61117 0.62318 0.63982 0.64879 0.65641 Alpha virt. eigenvalues -- 0.67222 0.68539 0.69124 0.72396 0.73335 Alpha virt. eigenvalues -- 0.77537 0.80408 0.82548 0.83359 0.86257 Alpha virt. eigenvalues -- 0.87641 0.90392 0.91805 0.96811 1.01510 Alpha virt. eigenvalues -- 1.03852 1.05785 1.09382 1.12766 1.13106 Alpha virt. eigenvalues -- 1.15170 1.17583 1.19769 1.22557 1.25091 Alpha virt. eigenvalues -- 1.27037 1.29420 1.30545 1.33324 1.39468 Alpha virt. eigenvalues -- 1.43256 1.44705 1.46002 1.54775 1.65325 Alpha virt. eigenvalues -- 1.66663 1.69725 1.70074 1.75434 1.78512 Alpha virt. eigenvalues -- 1.80067 1.85183 1.87102 1.97220 1.98139 Alpha virt. eigenvalues -- 2.00752 2.03920 2.09476 2.10588 2.15629 Alpha virt. eigenvalues -- 2.16236 2.21237 2.23831 2.24510 2.26138 Alpha virt. eigenvalues -- 2.28006 2.31594 2.32937 2.34370 2.36004 Alpha virt. eigenvalues -- 2.38539 2.41410 2.43567 2.48664 2.52217 Alpha virt. eigenvalues -- 2.56680 2.62414 2.63949 2.64551 2.67061 Alpha virt. eigenvalues -- 2.72057 2.72526 2.76826 2.79263 2.81370 Alpha virt. eigenvalues -- 2.83435 2.91131 2.96509 3.06852 3.12286 Alpha virt. eigenvalues -- 3.15151 3.18843 3.21066 3.21527 3.25026 Alpha virt. eigenvalues -- 3.27232 3.30101 3.34544 3.36479 3.37730 Alpha virt. eigenvalues -- 3.40312 3.40983 3.43256 3.45152 3.47773 Alpha virt. eigenvalues -- 3.49867 3.50711 3.54542 3.55381 3.58685 Alpha virt. eigenvalues -- 3.59341 3.65414 3.71995 3.72791 3.74571 Alpha virt. eigenvalues -- 3.86128 4.13131 4.15862 4.21528 4.22307 Alpha virt. eigenvalues -- 4.23306 4.23644 4.34295 4.44316 4.51609 Alpha virt. eigenvalues -- 4.77604 23.73602 23.88042 23.88859 24.01584 Alpha virt. eigenvalues -- 24.06952 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.265660 0.082218 0.079053 -0.110519 -0.006768 0.000747 2 C 0.082218 5.303529 0.150273 0.009341 0.005914 -0.003795 3 C 0.079053 0.150273 4.804583 0.269739 -0.007786 0.023731 4 C -0.110519 0.009341 0.269739 5.287749 0.158393 -0.042286 5 C -0.006768 0.005914 -0.007786 0.158393 5.160307 0.402333 6 H 0.000747 -0.003795 0.023731 -0.042286 0.402333 0.525393 7 H -0.001135 0.011296 -0.018741 -0.044072 0.422039 -0.023145 8 H 0.000322 -0.007203 -0.019168 -0.019078 0.416604 -0.023966 9 H -0.001853 0.024911 -0.065418 0.416091 -0.030044 -0.002682 10 H -0.001546 -0.014504 -0.017540 0.376268 -0.023509 -0.006022 11 H 0.002283 0.004930 0.357742 -0.019592 -0.008250 -0.000206 12 H -0.036462 0.414218 -0.046438 0.012265 -0.002134 0.000015 13 H -0.028195 0.388785 -0.016155 -0.020033 0.004198 0.000009 14 H 0.389790 -0.034416 0.021429 0.002852 0.000238 -0.000001 15 H 0.425767 -0.046928 -0.007741 -0.003632 0.003995 0.000007 16 H 0.426999 -0.036838 -0.014605 0.000562 -0.006398 0.000017 7 8 9 10 11 12 1 C -0.001135 0.000322 -0.001853 -0.001546 0.002283 -0.036462 2 C 0.011296 -0.007203 0.024911 -0.014504 0.004930 0.414218 3 C -0.018741 -0.019168 -0.065418 -0.017540 0.357742 -0.046438 4 C -0.044072 -0.019078 0.416091 0.376268 -0.019592 0.012265 5 C 0.422039 0.416604 -0.030044 -0.023509 -0.008250 -0.002134 6 H -0.023145 -0.023966 -0.002682 -0.006022 -0.000206 0.000015 7 H 0.526018 -0.026282 0.004955 -0.003535 0.004101 -0.000011 8 H -0.026282 0.518510 -0.003397 0.004783 0.000613 -0.000046 9 H 0.004955 -0.003397 0.492116 -0.018616 0.004343 0.000247 10 H -0.003535 0.004783 -0.018616 0.444912 0.000927 -0.002107 11 H 0.004101 0.000613 0.004343 0.000927 0.458818 -0.004260 12 H -0.000011 -0.000046 0.000247 -0.002107 -0.004260 0.482454 13 H -0.000063 0.000206 -0.000936 0.001107 -0.002476 -0.018317 14 H 0.000002 -0.000001 0.000083 -0.000036 -0.000108 -0.004173 15 H -0.000007 0.000012 -0.001679 0.001680 -0.000157 -0.002997 16 H -0.000004 -0.000035 0.002737 -0.000605 -0.000139 0.005240 13 14 15 16 1 C -0.028195 0.389790 0.425767 0.426999 2 C 0.388785 -0.034416 -0.046928 -0.036838 3 C -0.016155 0.021429 -0.007741 -0.014605 4 C -0.020033 0.002852 -0.003632 0.000562 5 C 0.004198 0.000238 0.003995 -0.006398 6 H 0.000009 -0.000001 0.000007 0.000017 7 H -0.000063 0.000002 -0.000007 -0.000004 8 H 0.000206 -0.000001 0.000012 -0.000035 9 H -0.000936 0.000083 -0.001679 0.002737 10 H 0.001107 -0.000036 0.001680 -0.000605 11 H -0.002476 -0.000108 -0.000157 -0.000139 12 H -0.018317 -0.004173 -0.002997 0.005240 13 H 0.466460 -0.004545 0.005186 -0.004480 14 H -0.004545 0.519068 -0.022009 -0.021307 15 H 0.005186 -0.022009 0.519709 -0.030059 16 H -0.004480 -0.021307 -0.030059 0.523895 Mulliken charges: 1 1 C -0.486363 2 C -0.251732 3 C 0.507042 4 C -0.274050 5 C -0.489132 6 H 0.149852 7 H 0.148581 8 H 0.158125 9 H 0.179142 10 H 0.258343 11 H 0.201431 12 H 0.202505 13 H 0.229249 14 H 0.153133 15 H 0.158854 16 H 0.155019 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019357 2 C 0.180022 3 C 0.708474 4 C 0.163435 5 C -0.032574 APT charges: 1 1 C 0.045265 2 C -0.277212 3 C 0.759118 4 C -0.230198 5 C 0.128390 6 H 0.008427 7 H 0.010953 8 H -0.003385 9 H 0.073697 10 H 0.119500 11 H 0.074243 12 H 0.116572 13 H 0.131152 14 H 0.020096 15 H 0.008686 16 H 0.014697 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.088744 2 C -0.029488 3 C 0.833361 4 C -0.037002 5 C 0.144385 Electronic spatial extent (au): = 611.9300 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2816 Y= 1.9425 Z= -0.5331 Tot= 2.0339 Quadrupole moment (field-independent basis, Debye-Ang): XX= -21.9186 YY= -25.9449 ZZ= -28.8338 XY= -1.8232 XZ= -1.0157 YZ= 0.2857 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6471 YY= -0.3791 ZZ= -3.2680 XY= -1.8232 XZ= -1.0157 YZ= 0.2857 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.1407 YYY= 6.7115 ZZZ= -1.1144 XYY= -0.9188 XXY= 1.9580 XXZ= 0.1746 XZZ= -0.0574 YZZ= 0.8654 YYZ= -0.5605 XYZ= -0.1110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -571.6693 YYYY= -120.5583 ZZZZ= -54.2631 XXXY= -9.5589 XXXZ= -3.5712 YYYX= -4.3180 YYYZ= -1.7984 ZZZX= -0.7153 ZZZY= 2.8103 XXYY= -116.5124 XXZZ= -109.8409 YYZZ= -28.9494 XXYZ= 0.4229 YYXZ= -1.8310 ZZXY= -2.6288 N-N= 1.796113652566D+02 E-N=-8.056864571633D+02 KE= 1.959374680601D+02 Exact polarizability: 89.436 -4.786 69.887 -2.509 1.480 60.093 Approx polarizability: 89.959 -7.008 78.085 -4.183 2.877 71.263 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 --- -54.3068 -0.0007 -0.0004 -0.0001 0.9509 36.0613 Low frequencies --- 116.6005 133.4600 193.7088 Diagonal vibrational polarizability: 22.2665364 10.2053314 15.7407303 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 -- 115.5768 133.1693 193.5679 Red. masses -- 1.2531 1.8881 1.2661 Frc consts -- 0.0099 0.0197 0.0280 IR Inten -- 8.0918 0.8976 4.0925 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 -0.08 -0.01 -0.00 -0.08 0.08 -0.03 -0.00 2 6 0.02 -0.01 0.05 -0.02 0.01 -0.03 0.00 0.01 0.04 3 6 0.00 -0.02 -0.05 0.00 0.01 0.15 -0.00 0.04 0.03 4 6 0.00 -0.04 0.07 -0.01 -0.00 0.15 -0.03 0.02 -0.08 5 6 0.01 0.05 -0.02 0.05 -0.00 -0.15 -0.05 -0.04 0.01 6 1 -0.00 -0.06 0.20 -0.03 -0.05 -0.19 -0.14 -0.30 0.47 7 1 0.01 -0.08 -0.29 -0.01 -0.05 -0.31 0.16 -0.30 -0.36 8 1 0.04 0.36 -0.04 0.28 0.10 -0.18 -0.17 0.44 -0.00 9 1 0.02 0.04 0.28 0.02 0.04 0.31 -0.07 0.03 -0.12 10 1 -0.05 -0.28 0.10 -0.22 -0.16 0.18 0.02 0.05 -0.08 11 1 -0.00 -0.03 -0.15 0.01 0.01 0.23 0.01 0.05 0.13 12 1 -0.08 0.15 0.30 0.13 -0.09 -0.25 0.00 -0.01 0.01 13 1 0.24 -0.23 0.21 -0.29 0.13 -0.15 -0.07 0.02 0.02 14 1 0.00 0.03 0.13 -0.05 -0.00 -0.32 0.04 -0.09 -0.17 15 1 -0.21 0.21 -0.19 0.20 -0.10 -0.00 0.25 -0.08 0.05 16 1 0.06 -0.15 -0.27 -0.17 0.07 0.07 -0.00 0.04 0.10 4 5 6 A A A Frequencies -- 211.1149 253.2053 343.6003 Red. masses -- 2.2513 1.1300 2.2434 Frc consts -- 0.0591 0.0427 0.1561 IR Inten -- 0.0242 1.9871 5.2767 Atom AN X Y Z X Y Z X Y Z 1 6 0.19 -0.07 -0.02 -0.02 -0.00 0.02 -0.15 -0.04 0.02 2 6 -0.02 0.04 -0.03 -0.02 -0.01 -0.06 -0.05 -0.07 -0.03 3 6 -0.03 0.14 -0.06 0.00 -0.00 0.07 -0.03 0.07 -0.05 4 6 -0.10 0.08 0.11 0.02 0.02 -0.01 0.09 0.16 0.06 5 6 -0.05 -0.13 -0.01 0.02 -0.01 0.00 0.16 -0.10 0.01 6 1 -0.18 -0.13 -0.22 -0.02 -0.09 0.12 -0.09 -0.30 0.04 7 1 0.00 -0.09 0.12 0.08 -0.09 -0.10 0.38 -0.23 -0.08 8 1 0.07 -0.34 -0.01 0.00 0.11 -0.00 0.21 -0.06 -0.00 9 1 -0.18 0.16 0.21 0.03 -0.02 -0.10 0.07 0.10 -0.13 10 1 -0.18 -0.03 0.12 -0.00 0.11 -0.02 0.07 0.39 0.02 11 1 -0.03 0.12 -0.23 -0.00 0.01 0.20 -0.16 0.11 -0.19 12 1 -0.19 0.02 0.07 0.09 -0.12 -0.26 -0.19 -0.01 0.14 13 1 0.04 -0.07 0.05 -0.20 0.16 -0.19 0.12 -0.21 0.08 14 1 0.20 -0.27 0.20 0.06 -0.03 0.51 -0.14 0.09 -0.07 15 1 0.09 0.04 -0.09 -0.43 0.16 -0.11 -0.13 -0.13 0.06 16 1 0.43 -0.09 -0.15 0.31 -0.14 -0.26 -0.27 -0.02 0.10 7 8 9 A A A Frequencies -- 495.4242 556.3062 609.0214 Red. masses -- 1.4044 1.9054 1.7668 Frc consts -- 0.2031 0.3474 0.3861 IR Inten -- 83.7136 14.6831 36.2974 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 -0.01 0.01 0.02 -0.02 -0.03 -0.04 -0.01 2 6 -0.04 0.06 -0.02 -0.12 0.08 0.17 0.13 -0.09 0.11 3 6 -0.02 -0.10 0.01 -0.08 -0.05 -0.06 0.10 0.05 -0.04 4 6 -0.02 -0.05 0.11 0.05 -0.02 -0.04 -0.05 0.03 0.05 5 6 -0.00 0.02 -0.02 0.11 -0.02 0.02 -0.09 0.01 -0.01 6 1 -0.00 0.01 0.00 0.05 -0.06 0.02 -0.08 0.02 -0.01 7 1 -0.11 -0.01 -0.16 0.18 -0.03 0.06 -0.12 0.02 -0.03 8 1 0.10 0.15 -0.04 0.06 -0.07 0.03 -0.08 0.04 -0.02 9 1 0.07 -0.28 -0.41 0.12 -0.00 0.09 -0.13 0.03 -0.06 10 1 -0.01 0.68 -0.02 0.18 -0.18 -0.02 -0.08 0.29 0.00 11 1 0.07 -0.16 -0.28 -0.09 -0.07 -0.38 0.06 0.03 -0.44 12 1 -0.05 0.07 0.02 0.04 -0.15 -0.23 0.21 -0.34 -0.24 13 1 0.09 -0.05 0.05 -0.41 0.37 -0.06 -0.17 0.20 -0.11 14 1 0.03 -0.09 -0.01 -0.04 -0.22 -0.11 -0.01 0.23 -0.10 15 1 0.11 0.04 -0.01 0.20 0.27 -0.13 -0.10 0.13 -0.11 16 1 0.12 0.08 -0.01 0.06 -0.11 -0.15 -0.29 -0.30 -0.10 10 11 12 A A A Frequencies -- 852.3952 871.4559 950.3495 Red. masses -- 1.4850 1.6098 1.5765 Frc consts -- 0.6357 0.7203 0.8389 IR Inten -- 12.1771 26.4556 16.4476 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.00 0.08 0.10 0.02 0.11 0.08 -0.04 2 6 -0.02 0.05 0.01 0.05 -0.11 -0.00 -0.01 -0.08 0.01 3 6 0.05 0.11 -0.04 -0.12 -0.06 -0.03 -0.07 0.03 0.04 4 6 -0.05 -0.08 0.00 -0.03 0.05 0.02 -0.07 -0.04 -0.03 5 6 0.05 -0.02 0.05 -0.03 0.02 0.03 0.10 -0.02 0.02 6 1 0.16 0.14 -0.15 -0.30 -0.07 -0.23 0.26 0.08 0.07 7 1 -0.33 0.01 -0.22 -0.02 -0.09 -0.17 -0.04 0.05 0.02 8 1 0.41 0.17 -0.01 0.37 -0.03 -0.01 0.02 0.08 0.02 9 1 -0.33 -0.03 -0.18 -0.04 0.01 -0.09 -0.14 -0.00 -0.01 10 1 0.53 -0.04 -0.02 0.51 -0.08 0.02 -0.09 0.02 -0.03 11 1 0.16 0.09 0.16 -0.25 0.01 0.27 -0.17 0.04 -0.28 12 1 -0.09 0.03 0.03 0.01 -0.12 -0.00 -0.03 -0.06 0.03 13 1 -0.13 0.02 0.01 0.22 0.15 -0.10 -0.43 -0.34 0.08 14 1 -0.05 -0.08 0.03 0.08 0.20 -0.07 0.19 0.48 0.13 15 1 -0.06 -0.09 0.01 0.09 0.23 -0.05 -0.22 -0.16 0.05 16 1 -0.04 -0.06 0.01 -0.03 -0.04 -0.05 -0.06 0.19 0.12 13 14 15 A A A Frequencies -- 953.1561 1046.7310 1058.9239 Red. masses -- 1.2064 1.2810 2.2455 Frc consts -- 0.6458 0.8269 1.4835 IR Inten -- 10.5225 45.4735 6.6278 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.05 -0.07 0.03 -0.01 0.02 0.07 0.03 2 6 -0.02 -0.03 -0.03 0.07 -0.06 -0.01 -0.09 -0.05 -0.03 3 6 -0.03 0.03 -0.02 -0.04 0.01 0.07 0.03 0.07 0.05 4 6 -0.03 -0.03 0.00 -0.02 0.02 -0.03 0.22 -0.01 0.02 5 6 0.09 -0.04 -0.00 0.02 -0.05 0.01 -0.15 -0.11 -0.05 6 1 0.38 0.12 0.14 0.22 0.09 0.02 0.20 0.12 0.02 7 1 -0.10 0.07 0.06 -0.21 0.03 -0.04 -0.50 0.01 -0.08 8 1 -0.10 0.11 0.01 0.02 0.11 0.00 -0.21 0.13 -0.06 9 1 -0.14 -0.01 -0.05 -0.14 0.11 0.06 0.29 -0.01 0.07 10 1 -0.36 0.08 -0.00 0.01 0.05 -0.02 0.34 -0.03 0.03 11 1 -0.06 0.06 0.24 -0.36 0.11 -0.33 -0.19 0.15 -0.19 12 1 -0.29 -0.19 -0.02 0.42 0.20 0.02 -0.33 -0.14 0.03 13 1 0.34 0.22 -0.10 0.21 0.12 -0.06 -0.16 -0.14 0.02 14 1 -0.02 0.03 -0.19 -0.11 -0.38 0.05 0.00 0.05 -0.06 15 1 0.12 0.31 -0.09 0.20 -0.02 0.04 0.09 0.19 -0.03 16 1 -0.12 -0.25 -0.11 0.26 0.18 -0.04 0.01 -0.01 -0.03 16 17 18 A A A Frequencies -- 1080.4101 1152.8055 1163.9326 Red. masses -- 1.8870 1.8047 1.4305 Frc consts -- 1.2978 1.4131 1.1418 IR Inten -- 106.6901 12.1109 5.5298 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.09 0.06 0.06 -0.12 -0.06 -0.01 -0.00 -0.02 2 6 0.04 0.06 -0.10 0.02 0.12 0.05 0.03 -0.02 0.01 3 6 -0.06 0.07 0.17 -0.10 -0.06 -0.03 -0.03 0.05 -0.02 4 6 -0.03 -0.09 -0.07 0.07 0.07 0.02 -0.06 -0.04 0.10 5 6 0.01 0.04 0.01 -0.02 -0.08 -0.01 0.03 0.01 -0.13 6 1 -0.17 -0.07 -0.04 0.22 0.09 0.02 0.14 -0.08 0.27 7 1 0.20 -0.04 -0.00 -0.29 0.03 -0.02 0.22 0.11 0.26 8 1 0.08 -0.10 0.01 -0.07 0.14 -0.02 -0.53 -0.11 -0.06 9 1 0.28 -0.15 0.11 0.06 0.06 -0.02 0.05 -0.13 -0.02 10 1 0.21 -0.05 -0.04 -0.01 -0.01 0.03 0.59 0.04 0.06 11 1 -0.06 0.01 -0.54 -0.20 -0.02 0.11 -0.04 0.06 0.14 12 1 -0.10 0.18 0.12 0.21 0.20 -0.01 0.02 0.03 0.07 13 1 0.17 0.13 -0.07 0.23 0.34 -0.04 0.02 0.13 -0.06 14 1 0.03 0.20 -0.13 0.15 0.35 0.09 0.00 -0.01 0.06 15 1 -0.06 0.15 -0.08 -0.34 -0.30 -0.01 0.01 -0.07 0.02 16 1 -0.23 -0.35 -0.05 -0.24 -0.07 0.13 0.05 0.07 0.01 19 20 21 A A A Frequencies -- 1208.7776 1280.7663 1310.0601 Red. masses -- 1.4184 1.2726 1.1702 Frc consts -- 1.2210 1.2300 1.1833 IR Inten -- 38.3279 53.9652 48.4161 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 -0.10 0.01 0.01 -0.05 -0.01 0.01 -0.01 2 6 0.01 -0.05 0.07 -0.08 0.02 0.02 0.04 -0.03 -0.02 3 6 -0.01 0.09 -0.00 0.06 -0.05 0.08 0.01 -0.08 0.02 4 6 0.03 -0.09 -0.01 -0.01 0.01 -0.04 -0.02 0.06 -0.02 5 6 -0.02 0.02 0.03 0.01 0.02 -0.01 0.01 -0.02 0.00 6 1 -0.11 -0.02 -0.05 -0.03 -0.02 -0.00 0.06 0.03 -0.03 7 1 0.07 -0.05 -0.06 0.02 0.01 -0.00 -0.07 0.01 -0.00 8 1 0.16 -0.05 0.02 -0.08 -0.03 -0.00 -0.04 0.07 -0.00 9 1 0.30 -0.21 -0.02 -0.35 0.29 0.27 -0.12 0.23 0.24 10 1 -0.23 0.05 -0.01 0.27 0.12 -0.05 0.10 0.15 -0.03 11 1 -0.03 0.10 -0.01 0.07 -0.07 -0.17 0.32 -0.23 -0.08 12 1 -0.34 -0.21 0.12 -0.16 -0.36 -0.30 -0.38 0.17 0.46 13 1 0.22 0.46 -0.15 0.50 -0.02 0.12 -0.28 0.33 -0.25 14 1 0.02 -0.02 0.17 0.04 0.03 0.10 -0.00 -0.01 0.02 15 1 -0.06 -0.31 0.07 -0.07 -0.11 0.00 0.03 -0.03 0.02 16 1 0.13 0.31 0.08 -0.03 0.11 0.07 0.03 0.00 -0.02 22 23 24 A A A Frequencies -- 1330.8902 1349.0341 1406.2887 Red. masses -- 1.2528 1.1815 1.5176 Frc consts -- 1.3075 1.2668 1.7683 IR Inten -- 53.0812 5.8668 4.1406 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.01 -0.02 -0.01 0.00 -0.03 0.05 -0.01 2 6 -0.01 0.01 0.00 0.00 -0.02 0.01 0.15 0.11 -0.01 3 6 0.00 0.01 -0.06 -0.05 0.04 -0.03 -0.03 -0.05 0.00 4 6 0.05 -0.12 -0.02 -0.07 0.02 -0.03 -0.03 0.02 -0.01 5 6 -0.01 0.04 0.01 0.00 -0.05 0.02 0.05 -0.01 0.02 6 1 -0.11 -0.04 -0.00 0.16 0.10 -0.06 -0.11 -0.07 -0.10 7 1 0.05 -0.03 -0.08 -0.07 -0.03 -0.00 -0.20 0.05 -0.06 8 1 -0.00 -0.13 0.01 0.07 0.14 0.00 -0.16 0.04 0.03 9 1 -0.13 0.20 0.52 0.56 -0.06 0.43 0.18 -0.04 0.08 10 1 -0.02 0.56 -0.09 0.10 0.25 -0.07 0.04 0.02 -0.01 11 1 -0.34 0.18 0.24 0.40 -0.14 0.12 -0.32 0.07 0.07 12 1 0.12 0.17 0.07 0.18 -0.09 -0.18 -0.41 -0.36 -0.12 13 1 -0.15 -0.00 -0.02 0.10 -0.16 0.09 -0.16 -0.23 0.12 14 1 0.01 0.01 -0.01 -0.00 0.08 0.00 -0.07 -0.27 0.03 15 1 -0.03 0.03 -0.01 0.08 0.05 -0.01 0.02 -0.31 0.17 16 1 -0.06 -0.07 0.00 0.09 0.04 -0.01 -0.06 -0.22 -0.20 25 26 27 A A A Frequencies -- 1423.3241 1434.0596 1481.5824 Red. masses -- 1.2039 1.3561 1.0905 Frc consts -- 1.4370 1.6431 1.4103 IR Inten -- 0.6591 6.6347 9.1029 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 -0.00 -0.08 -0.11 -0.01 0.02 -0.01 -0.00 2 6 0.02 0.02 -0.00 0.08 0.06 -0.00 -0.01 -0.00 -0.00 3 6 -0.01 -0.01 0.00 -0.02 -0.03 0.00 0.06 -0.02 -0.00 4 6 0.01 -0.00 -0.00 0.01 -0.00 0.00 -0.03 -0.00 -0.01 5 6 -0.11 -0.01 -0.04 -0.03 0.00 -0.01 0.02 -0.04 -0.02 6 1 0.39 0.22 0.23 0.11 0.05 0.10 -0.28 -0.22 -0.06 7 1 0.46 -0.09 0.26 0.14 -0.02 0.08 -0.06 0.27 0.54 8 1 0.51 0.06 -0.09 0.17 -0.00 -0.03 0.18 0.52 -0.06 9 1 -0.06 0.04 0.03 -0.11 0.05 -0.00 0.10 -0.04 0.06 10 1 0.04 0.04 -0.01 -0.01 0.02 -0.00 0.00 0.02 -0.02 11 1 -0.03 -0.01 -0.01 -0.18 0.03 0.03 -0.17 0.08 0.02 12 1 -0.05 -0.05 -0.02 -0.23 -0.18 -0.04 -0.04 0.02 0.03 13 1 -0.03 -0.04 0.02 -0.10 -0.09 0.05 -0.01 0.03 -0.02 14 1 -0.02 -0.21 0.01 0.02 0.45 0.07 -0.01 -0.12 -0.05 15 1 -0.09 -0.18 0.10 0.35 0.33 -0.17 -0.17 0.15 -0.10 16 1 -0.14 -0.16 -0.09 0.37 0.33 0.13 -0.07 0.13 0.16 28 29 30 A A A Frequencies -- 1491.1297 1497.0274 1498.2195 Red. masses -- 1.0654 1.0480 1.0413 Frc consts -- 1.3957 1.3838 1.3771 IR Inten -- 4.7927 20.5401 19.0009 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.04 2 6 0.03 0.01 -0.01 0.03 0.00 -0.00 -0.00 -0.00 -0.02 3 6 0.02 -0.02 -0.00 -0.01 -0.00 0.00 -0.01 0.01 -0.00 4 6 -0.03 0.01 0.01 -0.01 0.02 -0.01 0.01 -0.01 0.00 5 6 -0.01 -0.01 0.03 0.01 0.03 -0.02 0.00 -0.00 0.00 6 1 0.18 0.27 -0.30 0.03 -0.21 0.52 -0.05 -0.01 -0.06 7 1 0.26 -0.23 -0.22 -0.36 0.12 -0.09 0.02 0.02 0.05 8 1 -0.23 0.03 0.04 0.26 -0.43 -0.01 -0.02 0.08 -0.00 9 1 0.09 -0.04 0.01 0.09 0.00 0.03 -0.02 -0.01 -0.03 10 1 0.04 -0.01 0.01 -0.00 0.00 -0.01 -0.04 -0.01 0.00 11 1 -0.13 0.04 0.01 0.06 -0.03 -0.00 0.05 -0.01 0.01 12 1 -0.08 -0.04 0.02 -0.04 -0.04 -0.01 0.04 0.04 -0.00 13 1 -0.05 -0.02 -0.00 -0.03 -0.04 0.01 -0.01 -0.03 -0.01 14 1 -0.03 -0.31 -0.01 -0.02 -0.25 0.05 0.11 -0.06 0.67 15 1 -0.28 0.30 -0.20 -0.16 0.20 -0.13 0.49 0.10 -0.02 16 1 -0.22 0.26 0.34 -0.19 0.16 0.23 -0.47 -0.11 0.11 31 32 33 A A A Frequencies -- 1525.1581 2783.5377 2868.3999 Red. masses -- 1.9809 1.0683 1.0731 Frc consts -- 2.7149 4.8770 5.2021 IR Inten -- 90.1179 150.2797 84.1336 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 2 6 -0.10 -0.00 -0.01 -0.00 -0.00 -0.00 0.01 -0.04 -0.07 3 6 0.21 -0.08 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.01 4 6 -0.15 0.08 -0.01 -0.01 -0.01 -0.07 -0.00 0.00 0.01 5 6 -0.00 -0.00 0.01 -0.00 -0.00 0.00 0.00 0.00 -0.00 6 1 0.20 0.08 0.15 0.00 -0.01 0.00 0.00 -0.00 -0.00 7 1 -0.04 -0.07 -0.15 -0.00 0.01 -0.00 0.00 0.00 -0.00 8 1 0.11 -0.20 0.01 0.00 -0.00 -0.02 -0.00 -0.00 0.01 9 1 0.42 -0.15 0.06 0.02 0.02 -0.03 -0.00 0.01 -0.00 10 1 0.09 -0.06 -0.03 0.02 0.14 0.98 -0.01 -0.01 -0.06 11 1 -0.52 0.22 0.03 0.00 0.00 0.01 -0.00 -0.02 0.01 12 1 -0.04 0.15 0.12 -0.01 0.01 -0.01 0.02 -0.02 -0.01 13 1 0.01 0.13 -0.07 -0.02 0.02 0.06 -0.15 0.46 0.87 14 1 0.06 0.24 0.12 0.00 -0.00 0.00 0.01 -0.00 0.00 15 1 0.20 -0.10 0.07 0.00 0.00 0.00 0.00 -0.01 -0.03 16 1 0.01 -0.14 -0.11 -0.00 0.00 -0.00 -0.01 0.00 -0.00 34 35 36 A A A Frequencies -- 3008.5069 3051.4490 3053.5627 Red. masses -- 1.0775 1.0361 1.0348 Frc consts -- 5.7460 5.6839 5.6850 IR Inten -- 30.7979 9.6296 13.4953 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.02 -0.05 -0.01 0.00 0.00 -0.00 2 6 0.03 -0.05 0.05 0.00 -0.00 0.00 -0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 4 6 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.04 -0.02 -0.01 6 1 0.00 -0.00 -0.00 0.01 -0.01 -0.00 0.26 -0.38 -0.17 7 1 0.00 0.00 -0.00 0.01 0.02 -0.01 0.21 0.53 -0.26 8 1 -0.00 0.00 0.01 0.00 0.00 0.02 0.05 0.03 0.60 9 1 0.00 0.01 -0.00 -0.01 -0.02 0.01 -0.02 -0.03 0.01 10 1 -0.00 0.00 -0.02 0.00 -0.00 -0.01 0.00 0.00 0.01 11 1 -0.01 -0.04 -0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 12 1 -0.42 0.66 -0.61 -0.02 0.02 -0.02 0.00 -0.01 0.01 13 1 0.02 -0.01 0.04 -0.00 0.00 0.01 -0.00 -0.00 -0.00 14 1 0.01 -0.00 -0.01 0.46 -0.08 -0.08 -0.01 0.00 0.00 15 1 -0.00 0.00 0.00 -0.07 0.29 0.59 0.00 -0.01 -0.02 16 1 0.03 -0.04 0.05 -0.21 0.34 -0.42 0.01 -0.01 0.01 37 38 39 A A A Frequencies -- 3092.8261 3115.3524 3122.7453 Red. masses -- 1.0843 1.1028 1.1033 Frc consts -- 6.1110 6.3058 6.3392 IR Inten -- 4.5672 13.2683 11.1205 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 0.00 -0.09 0.00 -0.00 0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 0.00 0.01 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 4 6 -0.03 -0.07 0.03 -0.00 -0.00 0.00 0.01 0.01 -0.01 5 6 -0.00 0.02 -0.01 0.00 0.00 -0.00 0.02 0.04 -0.08 6 1 0.05 -0.07 -0.04 0.00 -0.01 -0.00 -0.04 0.06 0.01 7 1 -0.05 -0.12 0.06 -0.01 -0.03 0.01 -0.22 -0.55 0.26 8 1 0.01 0.01 0.15 0.00 0.00 0.03 0.07 0.05 0.72 9 1 0.36 0.82 -0.34 0.02 0.04 -0.01 -0.08 -0.17 0.07 10 1 -0.01 -0.02 -0.02 0.00 -0.00 -0.00 0.01 0.01 0.02 11 1 -0.05 -0.11 0.02 0.00 0.00 -0.00 0.02 0.05 -0.01 12 1 0.00 -0.01 0.01 0.02 -0.03 0.03 -0.00 0.00 -0.00 13 1 0.00 -0.01 -0.01 -0.00 0.01 0.02 0.00 0.00 0.00 14 1 0.03 -0.00 -0.00 -0.18 0.03 0.01 -0.01 0.00 0.00 15 1 0.00 -0.01 -0.02 -0.08 0.33 0.62 0.00 -0.01 -0.02 16 1 -0.02 0.02 -0.03 0.25 -0.41 0.47 -0.01 0.02 -0.02 40 41 42 A A A Frequencies -- 3127.0017 3132.6552 3143.4239 Red. masses -- 1.1020 1.1031 1.0902 Frc consts -- 6.3486 6.3780 6.3469 IR Inten -- 12.7304 12.6400 0.0204 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.04 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 3 6 -0.00 -0.00 0.00 0.00 0.01 -0.00 -0.03 -0.08 0.01 4 6 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.01 -0.01 0.00 5 6 0.00 0.00 -0.00 0.03 -0.08 -0.03 0.00 -0.01 -0.00 6 1 -0.00 0.00 0.00 -0.48 0.66 0.29 -0.03 0.04 0.02 7 1 -0.00 -0.01 0.00 0.14 0.32 -0.17 0.02 0.04 -0.02 8 1 0.00 0.00 0.01 0.03 0.00 0.29 0.00 -0.00 0.00 9 1 -0.00 -0.01 0.00 0.04 0.08 -0.03 0.05 0.12 -0.05 10 1 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 -0.00 -0.01 11 1 0.01 0.01 -0.00 -0.03 -0.07 0.01 0.37 0.91 -0.08 12 1 0.02 -0.03 0.03 0.00 -0.00 0.00 -0.02 0.03 -0.02 13 1 0.00 -0.00 -0.01 0.00 -0.00 -0.00 -0.00 0.01 0.02 14 1 0.84 -0.12 -0.15 0.00 0.00 -0.00 -0.01 0.00 0.00 15 1 0.01 -0.09 -0.19 -0.00 0.00 0.01 0.00 -0.00 -0.01 16 1 0.15 -0.27 0.33 0.00 -0.00 0.00 -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 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 71.08608 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 143.052015 756.347140 845.897359 X 0.999990 0.004353 -0.000521 Y -0.004350 0.999978 0.005051 Z 0.000543 -0.005048 0.999987 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.60547 0.11452 0.10239 Rotational constants (GHZ): 12.61598 2.38613 2.13352 Zero-point vibrational energy 381470.7 (Joules/Mol) 91.17369 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 166.29 191.60 278.50 303.75 364.31 (Kelvin) 494.36 712.80 800.40 876.25 1226.41 1253.83 1367.34 1371.38 1506.01 1523.56 1554.47 1658.63 1674.64 1739.16 1842.74 1884.88 1914.85 1940.96 2023.34 2047.85 2063.29 2131.67 2145.40 2153.89 2155.60 2194.36 4004.89 4126.99 4328.57 4390.35 4393.40 4449.89 4482.30 4492.93 4499.06 4507.19 4522.69 Zero-point correction= 0.145295 (Hartree/Particle) Thermal correction to Energy= 0.155559 Thermal correction to Enthalpy= 0.156724 Thermal correction to Gibbs Free Energy= 0.105765 Sum of electronic and zero-point Energies= -196.847719 Sum of electronic and thermal Energies= -196.837454 Sum of electronic and thermal Enthalpies= -196.836289 Sum of electronic and thermal Free Energies= -196.887248 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.615 30.258 86.895 Electronic 0.000 0.000 0.000 Translational 1.097 2.981 39.746 Rotational 1.097 2.981 26.645 Vibrational 95.421 24.296 20.504 Vibration 1 0.744 1.954 3.583 Vibration 2 0.748 1.943 3.306 Vibration 3 0.766 1.895 2.588 Vibration 4 0.772 1.878 2.424 Vibration 5 0.790 1.833 2.086 Vibration 6 0.838 1.714 1.544 Vibration 7 0.947 1.467 0.958 Vibration 8 0.999 1.359 0.794 Vibration 9 1.048 1.265 0.675 Q Log10(Q) Ln(Q) Total Bot 0.384987D-39 -39.414554 -90.755364 Total V=0 0.538385D+15 14.731093 33.919595 Vib (Bot) 0.650207D-52 -52.186949 -120.164890 Vib (Bot) 1 0.219429D+01 0.341295 0.785861 Vib (Bot) 2 0.189913D+01 0.278556 0.641398 Vib (Bot) 3 0.129035D+01 0.110706 0.254910 Vib (Bot) 4 0.117781D+01 0.071076 0.163659 Vib (Bot) 5 0.970041D+00 -0.013210 -0.030417 Vib (Bot) 6 0.691229D+00 -0.160378 -0.369285 Vib (Bot) 7 0.443598D+00 -0.353010 -0.812836 Vib (Bot) 8 0.380258D+00 -0.419921 -0.966905 Vib (Bot) 9 0.335026D+00 -0.474921 -1.093547 Vib (V=0) 0.909281D+02 1.958698 4.510069 Vib (V=0) 1 0.275054D+01 0.439418 1.011797 Vib (V=0) 2 0.246385D+01 0.391615 0.901726 Vib (V=0) 3 0.188383D+01 0.275042 0.633308 Vib (V=0) 4 0.177955D+01 0.250310 0.576359 Vib (V=0) 5 0.159132D+01 0.201758 0.464564 Vib (V=0) 6 0.135311D+01 0.131333 0.302406 Vib (V=0) 7 0.116842D+01 0.067597 0.155649 Vib (V=0) 8 0.112817D+01 0.052374 0.120596 Vib (V=0) 9 0.110187D+01 0.042129 0.097005 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.398716D+08 7.600663 17.501174 Rotational 0.148502D+06 5.171732 11.908352 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001697 0.000001173 0.000000725 2 6 0.000022761 -0.000004232 -0.000019385 3 6 -0.000025716 -0.000012924 0.000006617 4 6 0.000011380 0.000025050 0.000008623 5 6 -0.000009955 0.000006898 0.000002550 6 1 0.000000147 0.000015244 0.000014037 7 1 -0.000008246 -0.000001174 0.000010496 8 1 0.000005718 0.000004287 -0.000000136 9 1 0.000003571 0.000009375 0.000001772 10 1 -0.000001847 -0.000003665 0.000005335 11 1 -0.000007239 -0.000014799 -0.000000187 12 1 -0.000012307 -0.000019266 -0.000002145 13 1 -0.000000702 -0.000015095 -0.000004580 14 1 0.000008865 -0.000005831 -0.000013404 15 1 0.000003039 0.000006430 0.000001727 16 1 0.000012227 0.000008529 -0.000012045 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025716 RMS 0.000010551 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012454 RMS 0.000003576 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 --- 0.00146 0.00164 0.00265 0.00497 0.01426 Eigenvalues --- 0.02117 0.02501 0.03307 0.03634 0.04426 Eigenvalues --- 0.04469 0.04518 0.04548 0.06697 0.07687 Eigenvalues --- 0.09977 0.10286 0.12185 0.12395 0.12887 Eigenvalues --- 0.14292 0.14676 0.16127 0.16410 0.17726 Eigenvalues --- 0.19517 0.21434 0.27861 0.29277 0.29790 Eigenvalues --- 0.30051 0.32149 0.33645 0.33691 0.33839 Eigenvalues --- 0.33932 0.33990 0.34786 0.34805 0.34855 Eigenvalues --- 0.35829 0.39959 Angle between quadratic step and forces= 63.20 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00053394 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000018 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87192 -0.00000 0.00000 -0.00003 -0.00003 2.87189 R2 2.05806 0.00000 0.00000 -0.00000 -0.00000 2.05806 R3 2.06156 0.00000 0.00000 0.00001 0.00001 2.06157 R4 2.06111 -0.00000 0.00000 0.00000 0.00000 2.06111 R5 2.72179 -0.00001 0.00000 -0.00010 -0.00010 2.72170 R6 2.07871 0.00000 0.00000 -0.00001 -0.00001 2.07870 R7 2.10919 0.00001 0.00000 0.00010 0.00010 2.10929 R8 2.70585 0.00001 0.00000 0.00012 0.00012 2.70597 R9 2.05938 -0.00000 0.00000 -0.00000 -0.00000 2.05938 R10 2.88565 -0.00000 0.00000 -0.00000 -0.00000 2.88564 R11 2.06137 0.00000 0.00000 0.00003 0.00003 2.06140 R12 2.13104 -0.00001 0.00000 -0.00015 -0.00015 2.13089 R13 2.05722 0.00000 0.00000 0.00001 0.00001 2.05723 R14 2.06031 0.00000 0.00000 0.00001 0.00001 2.06032 R15 2.05998 0.00000 0.00000 0.00000 0.00000 2.05998 A1 1.90749 0.00000 0.00000 0.00003 0.00003 1.90752 A2 1.93721 -0.00000 0.00000 -0.00007 -0.00007 1.93714 A3 1.95124 0.00000 0.00000 0.00007 0.00007 1.95131 A4 1.88589 -0.00000 0.00000 0.00002 0.00002 1.88591 A5 1.88447 -0.00000 0.00000 -0.00002 -0.00002 1.88445 A6 1.89567 -0.00000 0.00000 -0.00003 -0.00003 1.89564 A7 2.10025 0.00001 0.00000 0.00013 0.00013 2.10038 A8 1.98926 -0.00000 0.00000 0.00003 0.00003 1.98929 A9 1.95392 0.00000 0.00000 0.00002 0.00002 1.95395 A10 1.88541 -0.00000 0.00000 0.00016 0.00016 1.88558 A11 1.74269 -0.00001 0.00000 -0.00030 -0.00030 1.74240 A12 1.74468 -0.00000 0.00000 -0.00014 -0.00014 1.74454 A13 2.21558 0.00000 0.00000 -0.00004 -0.00004 2.21554 A14 2.02122 0.00000 0.00000 0.00002 0.00002 2.02123 A15 2.04565 -0.00000 0.00000 0.00003 0.00003 2.04567 A16 2.06688 -0.00001 0.00000 -0.00014 -0.00014 2.06674 A17 1.97361 0.00000 0.00000 -0.00019 -0.00019 1.97342 A18 1.65310 0.00001 0.00000 0.00053 0.00053 1.65363 A19 2.00428 0.00000 0.00000 -0.00007 -0.00007 2.00421 A20 1.90470 -0.00000 0.00000 0.00013 0.00013 1.90483 A21 1.80389 -0.00000 0.00000 -0.00011 -0.00011 1.80378 A22 1.91568 0.00000 0.00000 0.00003 0.00003 1.91570 A23 1.94490 0.00000 0.00000 0.00000 0.00000 1.94490 A24 1.91667 0.00000 0.00000 0.00004 0.00004 1.91671 A25 1.89620 -0.00000 0.00000 -0.00004 -0.00004 1.89616 A26 1.89135 -0.00000 0.00000 -0.00002 -0.00002 1.89134 A27 1.89810 -0.00000 0.00000 -0.00002 -0.00002 1.89808 D1 3.08832 -0.00000 0.00000 -0.00038 -0.00038 3.08794 D2 -0.91299 0.00000 0.00000 0.00006 0.00006 -0.91293 D3 1.05128 -0.00000 0.00000 -0.00008 -0.00008 1.05120 D4 -1.11656 -0.00000 0.00000 -0.00037 -0.00037 -1.11693 D5 1.16532 0.00000 0.00000 0.00006 0.00006 1.16538 D6 3.12958 -0.00000 0.00000 -0.00008 -0.00008 3.12951 D7 1.00305 -0.00000 0.00000 -0.00041 -0.00041 1.00264 D8 -2.99825 0.00000 0.00000 0.00002 0.00002 -2.99823 D9 -1.03399 -0.00000 0.00000 -0.00012 -0.00012 -1.03411 D10 -0.05771 -0.00000 0.00000 -0.00061 -0.00061 -0.05832 D11 3.04095 -0.00000 0.00000 -0.00030 -0.00030 3.04064 D12 -2.38388 -0.00000 0.00000 -0.00096 -0.00096 -2.38484 D13 0.71478 -0.00000 0.00000 -0.00066 -0.00066 0.71411 D14 2.08495 0.00000 0.00000 -0.00074 -0.00074 2.08420 D15 -1.09958 0.00000 0.00000 -0.00044 -0.00044 -1.10002 D16 -2.75157 0.00000 0.00000 0.00017 0.00017 -2.75141 D17 -0.33305 -0.00000 0.00000 -0.00036 -0.00036 -0.33341 D18 1.52894 -0.00000 0.00000 -0.00027 -0.00027 1.52867 D19 0.43348 0.00000 0.00000 -0.00014 -0.00014 0.43334 D20 2.85201 -0.00000 0.00000 -0.00066 -0.00066 2.85134 D21 -1.56919 -0.00000 0.00000 -0.00058 -0.00058 -1.56977 D22 -2.88949 -0.00000 0.00000 -0.00012 -0.00012 -2.88962 D23 -0.78820 -0.00000 0.00000 -0.00015 -0.00015 -0.78835 D24 1.31614 -0.00000 0.00000 -0.00014 -0.00014 1.31600 D25 0.98734 0.00000 0.00000 0.00046 0.00046 0.98780 D26 3.08864 0.00000 0.00000 0.00043 0.00043 3.08907 D27 -1.09021 0.00000 0.00000 0.00044 0.00044 -1.08977 D28 -1.02792 0.00000 0.00000 0.00055 0.00055 -1.02737 D29 1.07338 0.00000 0.00000 0.00052 0.00052 1.07390 D30 -3.10546 0.00000 0.00000 0.00053 0.00053 -3.10493 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.001774 0.001800 YES RMS Displacement 0.000534 0.001200 YES Predicted change in Energy=-1.703095D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5198 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0891 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0909 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0907 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4403 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1 -DE/DX = 0.0 ! ! R7 R(2,13) 1.1161 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4319 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0898 -DE/DX = 0.0 ! ! R10 R(4,5) 1.527 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0908 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1277 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0886 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0903 -DE/DX = 0.0 ! ! R15 R(5,8) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,14) 109.2914 -DE/DX = 0.0 ! ! A2 A(2,1,15) 110.9938 -DE/DX = 0.0 ! ! A3 A(2,1,16) 111.7979 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.0533 -DE/DX = 0.0 ! ! A5 A(14,1,16) 107.9724 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.6138 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.3357 -DE/DX = 0.0 ! ! A8 A(1,2,12) 113.9761 -DE/DX = 0.0 ! ! A9 A(1,2,13) 111.9515 -DE/DX = 0.0 ! ! A10 A(3,2,12) 108.0263 -DE/DX = 0.0 ! ! A11 A(3,2,13) 99.849 -DE/DX = 0.0 ! ! A12 A(12,2,13) 99.963 -DE/DX = 0.0 ! ! A13 A(2,3,4) 126.9432 -DE/DX = 0.0 ! ! A14 A(2,3,11) 115.8072 -DE/DX = 0.0 ! ! A15 A(4,3,11) 117.2069 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.4235 -DE/DX = 0.0 ! ! A17 A(3,4,9) 113.0794 -DE/DX = 0.0 ! ! A18 A(3,4,10) 94.7159 -DE/DX = 0.0 ! ! A19 A(5,4,9) 114.8365 -DE/DX = 0.0 ! ! A20 A(5,4,10) 109.1315 -DE/DX = 0.0 ! ! A21 A(9,4,10) 103.3555 -DE/DX = 0.0 ! ! A22 A(4,5,6) 109.7603 -DE/DX = 0.0 ! ! A23 A(4,5,7) 111.4345 -DE/DX = 0.0 ! ! A24 A(4,5,8) 109.8169 -DE/DX = 0.0 ! ! A25 A(6,5,7) 108.644 -DE/DX = 0.0 ! ! A26 A(6,5,8) 108.3666 -DE/DX = 0.0 ! ! A27 A(7,5,8) 108.753 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) 176.9478 -DE/DX = 0.0 ! ! D2 D(14,1,2,12) -52.3102 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 60.2339 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -63.9741 -DE/DX = 0.0 ! ! D5 D(15,1,2,12) 66.7678 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 179.3119 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 57.4707 -DE/DX = 0.0 ! ! D8 D(16,1,2,12) -171.7873 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -59.2432 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -3.3067 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 174.2333 -DE/DX = 0.0 ! ! D12 D(12,2,3,4) -136.5863 -DE/DX = 0.0 ! ! D13 D(12,2,3,11) 40.9538 -DE/DX = 0.0 ! ! D14 D(13,2,3,4) 119.4586 -DE/DX = 0.0 ! ! D15 D(13,2,3,11) -63.0013 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -157.6535 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -19.0822 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 87.6019 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 24.8366 -DE/DX = 0.0 ! ! D20 D(11,3,4,9) 163.4079 -DE/DX = 0.0 ! ! D21 D(11,3,4,10) -89.908 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -165.5557 -DE/DX = 0.0 ! ! D23 D(3,4,5,7) -45.1604 -DE/DX = 0.0 ! ! D24 D(3,4,5,8) 75.4095 -DE/DX = 0.0 ! ! D25 D(9,4,5,6) 56.5706 -DE/DX = 0.0 ! ! D26 D(9,4,5,7) 176.9659 -DE/DX = 0.0 ! ! D27 D(9,4,5,8) -62.4642 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -58.8952 -DE/DX = 0.0 ! ! D29 D(10,4,5,7) 61.5001 -DE/DX = 0.0 ! ! D30 D(10,4,5,8) -177.93 -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 0.800203D+00 0.203391D+01 0.678440D+01 x -0.424603D+00 -0.107923D+01 -0.359993D+01 y 0.262795D+00 0.667959D+00 0.222807D+01 z 0.625280D+00 0.158930D+01 0.530135D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.731385D+02 0.108380D+02 0.120589D+02 aniso 0.276350D+02 0.409508D+01 0.455639D+01 xx 0.894509D+02 0.132553D+02 0.147485D+02 yx -0.513763D+00 -0.761319D-01 -0.847082D-01 yy 0.598096D+02 0.886287D+01 0.986127D+01 zx 0.523794D+01 0.776182D+00 0.863619D+00 zy -0.732621D+00 -0.108563D+00 -0.120793D+00 zz 0.701550D+02 0.103959D+02 0.115670D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00338943 -0.00255505 0.00006664 6 1.52590302 -0.93942710 2.24315262 6 4.23469335 -1.14240029 2.07164030 6 5.76715339 -0.65905337 -0.10541560 6 8.38215787 -1.87162122 -0.24103571 1 9.49052758 -0.97090259 -1.72171015 1 9.39262170 -1.68396073 1.54463784 1 8.20118283 -3.87338123 -0.69237402 1 4.70115039 -0.70019511 -1.86926972 1 5.98275408 1.42366094 0.29098950 1 5.20774420 -1.65095032 3.81393366 1 1.06396272 0.00747861 4.03508851 1 1.04618966 -2.93027509 2.74819099 1 -2.00717270 -0.08061796 0.46306592 1 0.47188018 1.95153863 -0.45343999 1 0.30769765 -1.16123417 -1.67589561 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.800203D+00 0.203391D+01 0.678440D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.800203D+00 0.203391D+01 0.678440D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.731385D+02 0.108380D+02 0.120589D+02 aniso 0.276350D+02 0.409508D+01 0.455639D+01 xx 0.882538D+02 0.130779D+02 0.145511D+02 yx -0.129089D+01 -0.191290D+00 -0.212839D+00 yy 0.612301D+02 0.907337D+01 0.100955D+02 zx -0.728066D+01 -0.107888D+01 -0.120042D+01 zy -0.309945D+01 -0.459291D+00 -0.511030D+00 zz 0.699316D+02 0.103628D+02 0.115302D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-311+G(2d,p)\C5H11(1+)\ESSELMAN\22-M ay-2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31 1+G(2d,p) Freq\\C5H11(+1) syn 3-pentyl carbocation C1 (H2O, 95C)\\1,1\ C,-0.0016610969,-0.0014340862,-0.0004801338\C,0.0013607541,0.001795410 1,1.519265731\C,1.2458844345,0.0113045377,2.2442252967\C,2.5649747825, -0.0474217413,1.6903144667\C,3.7053729127,-0.5384383194,2.5792361165\H 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NATURE GIVES TO EVERY TIME AND SEASON SOME BEAUTY OF ITS OWN. --DICKENS Job cpu time: 0 days 0 hours 18 minutes 33.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 10.7 seconds. File lengths (MBytes): RWF= 85 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 16 at Thu May 22 21:19:12 2025.