Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/262210/Gau-9583.inp" -scrdir="/scratch/webmo-1704971/262210/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 9586. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 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) anti 3-pentyl carbocation C2 (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 1.52909 B2 1.43478 B3 1.43478 B4 1.52909 B5 1.08861 B6 1.09018 B7 1.09009 B8 1.09126 B9 1.12494 B10 1.09105 B11 1.12494 B12 1.09126 B13 1.08861 B14 1.09018 B15 1.09009 A1 118.31227 A2 125.36893 A3 118.31227 A4 109.60455 A5 111.52062 A6 109.79103 A7 114.78493 A8 108.70424 A9 117.31553 A10 108.70424 A11 114.78493 A12 109.60455 A13 111.52062 A14 109.79103 D1 -149.75107 D2 -149.75107 D3 -166.25916 D4 -45.89762 D5 74.70184 D6 56.952 D7 -59.37496 D8 30.24893 D9 106.8842 D10 -136.78884 D11 -166.25916 D12 -45.89762 D13 74.70184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5291 estimate D2E/DX2 ! ! R2 R(1,14) 1.0886 estimate D2E/DX2 ! ! R3 R(1,15) 1.0902 estimate D2E/DX2 ! ! R4 R(1,16) 1.0901 estimate D2E/DX2 ! ! R5 R(2,3) 1.4348 estimate D2E/DX2 ! ! R6 R(2,12) 1.1249 estimate D2E/DX2 ! ! R7 R(2,13) 1.0913 estimate D2E/DX2 ! ! R8 R(3,4) 1.4348 estimate D2E/DX2 ! ! R9 R(3,11) 1.0911 estimate D2E/DX2 ! ! R10 R(4,5) 1.5291 estimate D2E/DX2 ! ! R11 R(4,9) 1.0913 estimate D2E/DX2 ! ! R12 R(4,10) 1.1249 estimate D2E/DX2 ! ! R13 R(5,6) 1.0886 estimate D2E/DX2 ! ! R14 R(5,7) 1.0902 estimate D2E/DX2 ! ! R15 R(5,8) 1.0901 estimate D2E/DX2 ! ! A1 A(2,1,14) 109.6046 estimate D2E/DX2 ! ! A2 A(2,1,15) 111.5206 estimate D2E/DX2 ! ! A3 A(2,1,16) 109.791 estimate D2E/DX2 ! ! A4 A(14,1,15) 108.6554 estimate D2E/DX2 ! ! A5 A(14,1,16) 108.4605 estimate D2E/DX2 ! ! A6 A(15,1,16) 108.7457 estimate D2E/DX2 ! ! A7 A(1,2,3) 118.3123 estimate D2E/DX2 ! ! A8 A(1,2,12) 108.7042 estimate D2E/DX2 ! ! A9 A(1,2,13) 114.7849 estimate D2E/DX2 ! ! A10 A(3,2,12) 95.1693 estimate D2E/DX2 ! ! A11 A(3,2,13) 112.5644 estimate D2E/DX2 ! ! A12 A(12,2,13) 104.2966 estimate D2E/DX2 ! ! A13 A(2,3,4) 125.3689 estimate D2E/DX2 ! ! A14 A(2,3,11) 117.3155 estimate D2E/DX2 ! ! A15 A(4,3,11) 117.3155 estimate D2E/DX2 ! ! A16 A(3,4,5) 118.3123 estimate D2E/DX2 ! ! A17 A(3,4,9) 112.5644 estimate D2E/DX2 ! ! A18 A(3,4,10) 95.1693 estimate D2E/DX2 ! ! A19 A(5,4,9) 114.7849 estimate D2E/DX2 ! ! A20 A(5,4,10) 108.7042 estimate D2E/DX2 ! ! A21 A(9,4,10) 104.2966 estimate D2E/DX2 ! ! A22 A(4,5,6) 109.6046 estimate D2E/DX2 ! ! A23 A(4,5,7) 111.5206 estimate D2E/DX2 ! ! A24 A(4,5,8) 109.791 estimate D2E/DX2 ! ! A25 A(6,5,7) 108.6554 estimate D2E/DX2 ! ! A26 A(6,5,8) 108.4605 estimate D2E/DX2 ! ! A27 A(7,5,8) 108.7457 estimate D2E/DX2 ! ! D1 D(14,1,2,3) -166.2592 estimate D2E/DX2 ! ! D2 D(14,1,2,12) -59.375 estimate D2E/DX2 ! ! D3 D(14,1,2,13) 56.952 estimate D2E/DX2 ! ! D4 D(15,1,2,3) -45.8976 estimate D2E/DX2 ! ! D5 D(15,1,2,12) 60.9866 estimate D2E/DX2 ! ! D6 D(15,1,2,13) 177.3135 estimate D2E/DX2 ! ! D7 D(16,1,2,3) 74.7018 estimate D2E/DX2 ! ! D8 D(16,1,2,12) -178.414 estimate D2E/DX2 ! ! D9 D(16,1,2,13) -62.087 estimate D2E/DX2 ! ! D10 D(1,2,3,4) -149.7511 estimate D2E/DX2 ! ! D11 D(1,2,3,11) 30.2489 estimate D2E/DX2 ! ! D12 D(12,2,3,4) 95.7623 estimate D2E/DX2 ! ! D13 D(12,2,3,11) -84.2377 estimate D2E/DX2 ! ! D14 D(13,2,3,4) -12.0618 estimate D2E/DX2 ! ! D15 D(13,2,3,11) 167.9382 estimate D2E/DX2 ! ! D16 D(2,3,4,5) -149.7511 estimate D2E/DX2 ! ! D17 D(2,3,4,9) -12.0618 estimate D2E/DX2 ! ! D18 D(2,3,4,10) 95.7623 estimate D2E/DX2 ! ! D19 D(11,3,4,5) 30.2489 estimate D2E/DX2 ! ! D20 D(11,3,4,9) 167.9382 estimate D2E/DX2 ! ! D21 D(11,3,4,10) -84.2377 estimate D2E/DX2 ! ! D22 D(3,4,5,6) -166.2592 estimate D2E/DX2 ! ! D23 D(3,4,5,7) -45.8976 estimate D2E/DX2 ! ! D24 D(3,4,5,8) 74.7018 estimate D2E/DX2 ! ! D25 D(9,4,5,6) 56.952 estimate D2E/DX2 ! ! D26 D(9,4,5,7) 177.3135 estimate D2E/DX2 ! ! D27 D(9,4,5,8) -62.087 estimate D2E/DX2 ! ! D28 D(10,4,5,6) -59.375 estimate D2E/DX2 ! ! D29 D(10,4,5,7) 60.9866 estimate D2E/DX2 ! ! D30 D(10,4,5,8) -178.414 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 1.529087 3 6 0 1.263148 0.000000 2.209571 4 6 0 1.514964 -0.589387 3.493242 5 6 0 2.590829 0.037609 4.380652 6 1 0 2.836293 -0.643465 5.193638 7 1 0 3.499730 0.250357 3.817509 8 1 0 2.218967 0.967962 4.810127 9 1 0 0.596970 -0.866849 4.013963 10 1 0 1.906510 -1.561157 3.083540 11 1 0 2.101089 0.488338 1.709798 12 1 0 -0.309472 1.019601 1.889837 13 1 0 -0.722087 -0.678350 1.986557 14 1 0 -0.996150 0.243587 -0.365256 15 1 0 0.705811 0.728280 -0.399918 16 1 0 0.270623 -0.989354 -0.369093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529087 0.000000 3 C 2.545141 1.434783 0.000000 4 C 3.852951 2.549588 1.434783 0.000000 5 C 5.089589 3.852951 2.545141 1.529087 0.000000 6 H 5.952519 4.678413 3.434165 2.154108 1.088605 7 H 5.184994 4.188993 2.765944 2.179361 1.090181 8 H 5.384987 4.077498 2.934865 2.157578 1.090086 9 H 4.149662 2.698594 2.109752 1.091260 2.219905 10 H 3.947177 2.913471 1.901302 1.124945 2.169526 11 H 2.752537 2.164649 1.091051 2.164649 2.752537 12 H 2.169526 1.124945 1.901302 2.913471 3.947177 13 H 2.219905 1.091260 2.109752 2.698594 4.149662 14 H 1.088605 2.154108 3.434165 4.678413 5.952519 15 H 1.090181 2.179361 2.765944 4.188993 5.184994 16 H 1.090086 2.157578 2.934865 4.077498 5.384987 6 7 8 9 10 6 H 0.000000 7 H 1.769971 0.000000 8 H 1.767731 1.772175 0.000000 9 H 2.540886 3.116530 2.575128 0.000000 10 H 2.481767 2.521635 3.078177 1.750041 0.000000 11 H 3.736127 2.540723 3.139422 3.067260 2.474966 12 H 4.855587 4.337934 3.863128 2.981986 3.604970 13 H 4.790475 4.694531 4.396895 2.426070 2.981986 14 H 6.809977 6.140725 6.135656 4.790475 4.855587 15 H 6.140725 5.081445 5.430622 4.694531 4.337934 16 H 6.135656 5.430622 5.869536 4.396895 3.863128 11 12 13 14 15 11 H 0.000000 12 H 2.474966 0.000000 13 H 3.067260 1.750041 0.000000 14 H 3.736127 2.481767 2.540886 0.000000 15 H 2.540723 2.521635 3.116530 1.769971 0.000000 16 H 3.139422 3.078177 2.575128 1.767731 1.772175 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C2[C2(CH),X(C4H10)] Deg. of freedom 21 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678144 -2.452774 0.279151 2 6 0 0.000000 -1.274794 -0.421270 3 6 0 -0.000000 -0.000000 0.237138 4 6 0 -0.000000 1.274794 -0.421270 5 6 0 0.678144 2.452774 0.279151 6 1 0 0.391711 3.382382 -0.209568 7 1 0 0.395018 2.509827 1.330378 8 1 0 1.761141 2.347604 0.213241 9 1 0 0.210581 1.194617 -1.489013 10 1 0 -1.114708 1.416467 -0.367837 11 1 0 -0.000000 -0.000000 1.328189 12 1 0 1.114708 -1.416467 -0.367837 13 1 0 -0.210581 -1.194617 -1.489013 14 1 0 -0.391711 -3.382382 -0.209568 15 1 0 -0.395018 -2.509827 1.330378 16 1 0 -1.761141 -2.347604 0.213241 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0769170 1.9612506 1.9047092 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted cartesian basis functions of B symmetry. There are 103 symmetry adapted basis functions of A symmetry. There are 98 symmetry adapted basis functions of B symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.9878219223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 9 SFac= 3.16D+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 -0.678144 -2.452774 0.279151 2 C 2 1.9255 1.100 0.000000 -1.274794 -0.421270 3 C 3 1.9255 1.100 -0.000000 -0.000000 0.237138 4 C 4 1.9255 1.100 -0.000000 1.274794 -0.421270 5 C 5 1.9255 1.100 0.678144 2.452774 0.279151 6 H 6 1.4430 1.100 0.391711 3.382382 -0.209568 7 H 7 1.4430 1.100 0.395018 2.509827 1.330378 8 H 8 1.4430 1.100 1.761141 2.347604 0.213241 9 H 9 1.4430 1.100 0.210581 1.194617 -1.489013 10 H 10 1.4430 1.100 -1.114708 1.416467 -0.367837 11 H 11 1.4430 1.100 -0.000000 -0.000000 1.328189 12 H 12 1.4430 1.100 1.114708 -1.416467 -0.367837 13 H 13 1.4430 1.100 -0.210581 -1.194617 -1.489013 14 H 14 1.4430 1.100 -0.391711 -3.382382 -0.209568 15 H 15 1.4430 1.100 -0.395018 -2.509827 1.330378 16 H 16 1.4430 1.100 -1.761141 -2.347604 0.213241 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 2.78D-05 NBF= 103 98 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 103 98 ExpMin= 4.38D-02 ExpMax= 4.56D+03 ExpMxC= 6.82D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) The electronic state of the initial guess is 1-A. 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= 4457883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.66D-15 for 729. Iteration 1 A*A^-1 deviation from orthogonality is 2.71D-15 for 841 710. Iteration 1 A^-1*A deviation from unit magnitude is 3.66D-15 for 729. Iteration 1 A^-1*A deviation from orthogonality is 1.78D-15 for 916 480. Error on total polarization charges = 0.00877 SCF Done: E(RB3LYP) = -196.993005027 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0054 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.32022 -10.23358 -10.23356 -10.19034 -10.19034 Alpha occ. eigenvalues -- -0.89828 -0.81540 -0.72834 -0.66985 -0.62915 Alpha occ. eigenvalues -- -0.51421 -0.50528 -0.50453 -0.46691 -0.43306 Alpha occ. eigenvalues -- -0.42000 -0.39889 -0.39691 -0.38603 -0.38501 Alpha virt. eigenvalues -- -0.15359 -0.00130 0.01426 0.01875 0.02822 Alpha virt. eigenvalues -- 0.03384 0.05073 0.05523 0.06073 0.06214 Alpha virt. eigenvalues -- 0.07321 0.08169 0.09035 0.09516 0.10677 Alpha virt. eigenvalues -- 0.11443 0.12669 0.12758 0.13535 0.15286 Alpha virt. eigenvalues -- 0.15448 0.16092 0.17079 0.17947 0.18764 Alpha virt. eigenvalues -- 0.20229 0.20288 0.20938 0.22207 0.22749 Alpha virt. eigenvalues -- 0.23710 0.24096 0.25904 0.26971 0.29114 Alpha virt. eigenvalues -- 0.29711 0.37302 0.37343 0.39323 0.39711 Alpha virt. eigenvalues -- 0.42367 0.42709 0.44902 0.47196 0.47297 Alpha virt. eigenvalues -- 0.49672 0.50510 0.52962 0.53289 0.53658 Alpha virt. eigenvalues -- 0.54619 0.55361 0.58751 0.59680 0.60347 Alpha virt. eigenvalues -- 0.60700 0.62882 0.64804 0.65529 0.65783 Alpha virt. eigenvalues -- 0.66819 0.68722 0.68807 0.72136 0.73377 Alpha virt. eigenvalues -- 0.76771 0.80995 0.82435 0.85531 0.86601 Alpha virt. eigenvalues -- 0.87445 0.89644 0.91458 0.96712 0.98137 Alpha virt. eigenvalues -- 0.99818 1.03764 1.06906 1.09816 1.15524 Alpha virt. eigenvalues -- 1.16577 1.17116 1.18651 1.23877 1.25841 Alpha virt. eigenvalues -- 1.27944 1.30631 1.32989 1.33767 1.36365 Alpha virt. eigenvalues -- 1.40617 1.44558 1.44623 1.50862 1.65541 Alpha virt. eigenvalues -- 1.65619 1.70211 1.72554 1.72650 1.77345 Alpha virt. eigenvalues -- 1.80468 1.82467 1.90778 1.94576 1.97143 Alpha virt. eigenvalues -- 2.03505 2.04193 2.10725 2.12697 2.15604 Alpha virt. eigenvalues -- 2.17244 2.21555 2.22514 2.25952 2.26173 Alpha virt. eigenvalues -- 2.28227 2.30036 2.33236 2.33684 2.36863 Alpha virt. eigenvalues -- 2.37711 2.41191 2.42791 2.48184 2.48245 Alpha virt. eigenvalues -- 2.54326 2.60662 2.62748 2.63829 2.68811 Alpha virt. eigenvalues -- 2.70102 2.71521 2.74702 2.79861 2.80098 Alpha virt. eigenvalues -- 2.85214 2.90038 2.97454 3.05482 3.12160 Alpha virt. eigenvalues -- 3.14551 3.17836 3.21711 3.23724 3.25897 Alpha virt. eigenvalues -- 3.28127 3.31107 3.31851 3.35159 3.39723 Alpha virt. eigenvalues -- 3.40947 3.41378 3.42069 3.43718 3.45130 Alpha virt. eigenvalues -- 3.47379 3.48673 3.51464 3.54144 3.58300 Alpha virt. eigenvalues -- 3.60016 3.67595 3.68807 3.75452 3.75559 Alpha virt. eigenvalues -- 3.87593 4.14391 4.16952 4.21700 4.22698 Alpha virt. eigenvalues -- 4.23075 4.23713 4.37243 4.37755 4.52760 Alpha virt. eigenvalues -- 4.78014 23.73872 23.87257 23.89196 24.00493 Alpha virt. eigenvalues -- 24.04041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.127365 0.162559 0.010276 -0.018234 0.008696 0.000151 2 C 0.162559 5.212340 0.268601 -0.051198 -0.018234 -0.000041 3 C 0.010276 0.268601 4.744896 0.268601 0.010276 0.022829 4 C -0.018234 -0.051198 0.268601 5.212340 0.162559 -0.041348 5 C 0.008696 -0.018234 0.010276 0.162559 5.127365 0.398669 6 H 0.000151 -0.000041 0.022829 -0.041348 0.398669 0.525569 7 H -0.000582 0.006762 -0.012834 -0.047243 0.425328 -0.022876 8 H -0.000238 -0.006641 -0.024022 -0.014165 0.417040 -0.023698 9 H 0.001568 0.007722 -0.052199 0.402348 -0.014145 -0.002825 10 H -0.005725 -0.020154 -0.016183 0.411892 -0.044528 -0.006083 11 H -0.000519 -0.018698 0.368949 -0.018698 -0.000519 -0.000192 12 H -0.044528 0.411892 -0.016183 -0.020154 -0.005725 0.000002 13 H -0.014145 0.402348 -0.052199 0.007722 0.001568 -0.000022 14 H 0.398669 -0.041348 0.022829 -0.000041 0.000151 -0.000000 15 H 0.425328 -0.047243 -0.012834 0.006762 -0.000582 0.000000 16 H 0.417040 -0.014165 -0.024022 -0.006641 -0.000238 0.000000 7 8 9 10 11 12 1 C -0.000582 -0.000238 0.001568 -0.005725 -0.000519 -0.044528 2 C 0.006762 -0.006641 0.007722 -0.020154 -0.018698 0.411892 3 C -0.012834 -0.024022 -0.052199 -0.016183 0.368949 -0.016183 4 C -0.047243 -0.014165 0.402348 0.411892 -0.018698 -0.020154 5 C 0.425328 0.417040 -0.014145 -0.044528 -0.000519 -0.005725 6 H -0.022876 -0.023698 -0.002825 -0.006083 -0.000192 0.000002 7 H 0.525116 -0.026935 0.004810 -0.003602 0.003929 -0.000055 8 H -0.026935 0.519172 -0.003677 0.004798 0.000304 0.000519 9 H 0.004810 -0.003677 0.492185 -0.020082 0.004622 -0.001255 10 H -0.003602 0.004798 -0.020082 0.452964 -0.000949 0.001515 11 H 0.003929 0.000304 0.004622 -0.000949 0.458375 -0.000949 12 H -0.000055 0.000519 -0.001255 0.001515 -0.000949 0.452964 13 H 0.000036 -0.000023 0.005696 -0.001255 0.004622 -0.020082 14 H 0.000000 0.000000 -0.000022 0.000002 -0.000192 -0.006083 15 H 0.000004 -0.000003 0.000036 -0.000055 0.003929 -0.003602 16 H -0.000003 0.000004 -0.000023 0.000519 0.000304 0.004798 13 14 15 16 1 C -0.014145 0.398669 0.425328 0.417040 2 C 0.402348 -0.041348 -0.047243 -0.014165 3 C -0.052199 0.022829 -0.012834 -0.024022 4 C 0.007722 -0.000041 0.006762 -0.006641 5 C 0.001568 0.000151 -0.000582 -0.000238 6 H -0.000022 -0.000000 0.000000 0.000000 7 H 0.000036 0.000000 0.000004 -0.000003 8 H -0.000023 0.000000 -0.000003 0.000004 9 H 0.005696 -0.000022 0.000036 -0.000023 10 H -0.001255 0.000002 -0.000055 0.000519 11 H 0.004622 -0.000192 0.003929 0.000304 12 H -0.020082 -0.006083 -0.003602 0.004798 13 H 0.492185 -0.002825 0.004810 -0.003677 14 H -0.002825 0.525569 -0.022876 -0.023698 15 H 0.004810 -0.022876 0.525116 -0.026935 16 H -0.003677 -0.023698 -0.026935 0.519172 Mulliken charges: 1 1 C -0.467683 2 C -0.254502 3 C 0.493220 4 C -0.254502 5 C -0.467683 6 H 0.149864 7 H 0.148143 8 H 0.157563 9 H 0.175240 10 H 0.246924 11 H 0.195681 12 H 0.246924 13 H 0.175240 14 H 0.149864 15 H 0.148143 16 H 0.157563 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012112 2 C 0.167662 3 C 0.688901 4 C 0.167662 5 C -0.012112 Electronic spatial extent (au): = 677.4201 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1362 Tot= 0.1362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.7553 YY= -20.6677 ZZ= -28.0493 XY= -0.0726 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9312 YY= 5.1564 ZZ= -2.2252 XY= -0.0726 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -0.3189 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6892 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.3302 XYZ= 0.7098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.2830 YYYY= -650.3778 ZZZZ= -78.2945 XXXY= -72.1459 XXXZ= 0.0000 YYYX= -69.3725 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -129.6147 XXZZ= -33.4823 YYZZ= -129.3348 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -24.7167 N-N= 1.769878219223D+02 E-N=-8.004266222975D+02 KE= 1.959389477507D+02 Symmetry A KE= 1.151290138817D+02 Symmetry B KE= 8.080993386910D+01 D1PCM: PCM CHGder 1st derivatives, ID1Alg=3 FixD1E=F DoIter=F DoCFld=F I1PDM=0. Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004792 0.000018533 -0.000007161 2 6 -0.000010670 0.000004899 0.000028826 3 6 0.000007034 0.000004099 -0.000004195 4 6 -0.000018831 -0.000022092 -0.000011231 5 6 0.000016919 -0.000011466 -0.000000072 6 1 0.000011734 -0.000016897 -0.000001570 7 1 0.000001795 -0.000016594 -0.000003326 8 1 0.000006036 -0.000014266 0.000000087 9 1 0.000008823 -0.000001687 -0.000000359 10 1 0.000007100 -0.000004712 -0.000004489 11 1 -0.000001088 -0.000000634 0.000000649 12 1 0.000001195 0.000009547 -0.000000458 13 1 0.000000678 0.000007224 -0.000005308 14 1 -0.000008404 0.000018838 -0.000000416 15 1 -0.000008746 0.000012543 0.000007472 16 1 -0.000008785 0.000012664 0.000001552 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028826 RMS 0.000010325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011898 RMS 0.000004869 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 --- 0.00381 0.00381 0.01629 0.01629 0.01629 Eigenvalues --- 0.03354 0.03354 0.05499 0.05499 0.05550 Eigenvalues --- 0.05550 0.05767 0.05767 0.10738 0.10738 Eigenvalues --- 0.13911 0.13911 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21935 Eigenvalues --- 0.21935 0.22000 0.29508 0.29508 0.31068 Eigenvalues --- 0.31068 0.34667 0.34667 0.34691 0.34792 Eigenvalues --- 0.34792 0.34803 0.34803 0.34974 0.34974 Eigenvalues --- 0.40310 0.40310 RFO step: Lambda=-1.08869055D-08 EMin= 3.81187954D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008208 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.87D-13 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88955 0.00001 0.00000 0.00004 0.00004 2.88960 R2 2.05717 0.00000 0.00000 0.00001 0.00001 2.05718 R3 2.06014 -0.00000 0.00000 -0.00001 -0.00001 2.06013 R4 2.05996 0.00000 0.00000 0.00000 0.00000 2.05997 R5 2.71135 0.00001 0.00000 0.00003 0.00003 2.71137 R6 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 R7 2.06218 -0.00001 0.00000 -0.00002 -0.00002 2.06217 R8 2.71135 0.00001 0.00000 0.00003 0.00003 2.71137 R9 2.06179 -0.00000 0.00000 -0.00000 -0.00000 2.06178 R10 2.88955 0.00001 0.00000 0.00004 0.00004 2.88960 R11 2.06218 -0.00001 0.00000 -0.00002 -0.00002 2.06217 R12 2.12584 0.00000 0.00000 0.00000 0.00000 2.12584 R13 2.05717 0.00000 0.00000 0.00001 0.00001 2.05718 R14 2.06014 -0.00000 0.00000 -0.00001 -0.00001 2.06013 R15 2.05996 0.00000 0.00000 0.00000 0.00000 2.05997 A1 1.91296 0.00001 0.00000 0.00007 0.00007 1.91303 A2 1.94640 -0.00000 0.00000 -0.00002 -0.00002 1.94638 A3 1.91622 -0.00001 0.00000 -0.00004 -0.00004 1.91617 A4 1.89639 -0.00000 0.00000 -0.00002 -0.00002 1.89638 A5 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A6 1.89797 0.00000 0.00000 0.00001 0.00001 1.89798 A7 2.06494 -0.00001 0.00000 -0.00004 -0.00004 2.06490 A8 1.89725 -0.00001 0.00000 -0.00006 -0.00006 1.89719 A9 2.00338 -0.00000 0.00000 -0.00003 -0.00003 2.00335 A10 1.66102 0.00001 0.00000 0.00006 0.00006 1.66108 A11 1.96462 0.00001 0.00000 0.00003 0.00003 1.96465 A12 1.82032 0.00000 0.00000 0.00005 0.00005 1.82037 A13 2.18810 0.00001 0.00000 0.00004 0.00004 2.18814 A14 2.04754 -0.00000 0.00000 -0.00002 -0.00002 2.04752 A15 2.04754 -0.00000 0.00000 -0.00002 -0.00002 2.04752 A16 2.06494 -0.00001 0.00000 -0.00004 -0.00004 2.06490 A17 1.96462 0.00001 0.00000 0.00003 0.00003 1.96465 A18 1.66102 0.00001 0.00000 0.00006 0.00006 1.66108 A19 2.00338 -0.00000 0.00000 -0.00003 -0.00003 2.00335 A20 1.89725 -0.00001 0.00000 -0.00006 -0.00006 1.89719 A21 1.82032 0.00000 0.00000 0.00005 0.00005 1.82037 A22 1.91296 0.00001 0.00000 0.00007 0.00007 1.91303 A23 1.94640 -0.00000 0.00000 -0.00002 -0.00002 1.94638 A24 1.91622 -0.00001 0.00000 -0.00004 -0.00004 1.91617 A25 1.89639 -0.00000 0.00000 -0.00002 -0.00002 1.89638 A26 1.89299 -0.00000 0.00000 0.00000 0.00000 1.89299 A27 1.89797 0.00000 0.00000 0.00001 0.00001 1.89798 D1 -2.90177 -0.00000 0.00000 -0.00013 -0.00013 -2.90190 D2 -1.03629 0.00000 0.00000 -0.00010 -0.00010 -1.03639 D3 0.99400 -0.00000 0.00000 -0.00009 -0.00009 0.99391 D4 -0.80106 -0.00000 0.00000 -0.00011 -0.00011 -0.80118 D5 1.06442 0.00000 0.00000 -0.00009 -0.00009 1.06433 D6 3.09470 0.00000 0.00000 -0.00008 -0.00008 3.09463 D7 1.30379 -0.00000 0.00000 -0.00015 -0.00015 1.30365 D8 -3.11391 -0.00000 0.00000 -0.00012 -0.00012 -3.11403 D9 -1.08362 -0.00000 0.00000 -0.00011 -0.00011 -1.08373 D10 -2.61365 0.00000 0.00000 0.00006 0.00006 -2.61359 D11 0.52794 0.00000 0.00000 0.00006 0.00006 0.52800 D12 1.67137 0.00001 0.00000 0.00009 0.00009 1.67146 D13 -1.47022 0.00001 0.00000 0.00009 0.00009 -1.47013 D14 -0.21052 -0.00000 0.00000 0.00000 0.00000 -0.21052 D15 2.93107 -0.00000 0.00000 0.00000 0.00000 2.93107 D16 -2.61365 0.00000 0.00000 0.00006 0.00006 -2.61359 D17 -0.21052 -0.00000 0.00000 0.00000 0.00000 -0.21052 D18 1.67137 0.00001 0.00000 0.00009 0.00009 1.67146 D19 0.52794 0.00000 0.00000 0.00006 0.00006 0.52800 D20 2.93107 -0.00000 0.00000 0.00000 0.00000 2.93107 D21 -1.47022 0.00001 0.00000 0.00009 0.00009 -1.47013 D22 -2.90177 -0.00000 0.00000 -0.00013 -0.00013 -2.90190 D23 -0.80106 -0.00000 0.00000 -0.00011 -0.00011 -0.80118 D24 1.30379 -0.00000 0.00000 -0.00015 -0.00015 1.30365 D25 0.99400 -0.00000 0.00000 -0.00009 -0.00009 0.99391 D26 3.09470 0.00000 0.00000 -0.00008 -0.00008 3.09463 D27 -1.08362 -0.00000 0.00000 -0.00011 -0.00011 -1.08373 D28 -1.03629 0.00000 0.00000 -0.00010 -0.00010 -1.03639 D29 1.06442 0.00000 0.00000 -0.00009 -0.00009 1.06433 D30 -3.11391 -0.00000 0.00000 -0.00012 -0.00012 -3.11403 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000226 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-5.443492D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5291 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0901 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4348 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1249 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0913 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4348 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0911 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5291 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0913 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1249 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0886 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R15 R(5,8) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,14) 109.6046 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.5206 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.791 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.6554 -DE/DX = 0.0 ! ! A5 A(14,1,16) 108.4605 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.7457 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3123 -DE/DX = 0.0 ! ! A8 A(1,2,12) 108.7042 -DE/DX = 0.0 ! ! A9 A(1,2,13) 114.7849 -DE/DX = 0.0 ! ! A10 A(3,2,12) 95.1693 -DE/DX = 0.0 ! ! A11 A(3,2,13) 112.5644 -DE/DX = 0.0 ! ! A12 A(12,2,13) 104.2966 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.3689 -DE/DX = 0.0 ! ! A14 A(2,3,11) 117.3155 -DE/DX = 0.0 ! ! A15 A(4,3,11) 117.3155 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.3123 -DE/DX = 0.0 ! ! A17 A(3,4,9) 112.5644 -DE/DX = 0.0 ! ! A18 A(3,4,10) 95.1693 -DE/DX = 0.0 ! ! A19 A(5,4,9) 114.7849 -DE/DX = 0.0 ! ! A20 A(5,4,10) 108.7042 -DE/DX = 0.0 ! ! A21 A(9,4,10) 104.2966 -DE/DX = 0.0 ! ! A22 A(4,5,6) 109.6046 -DE/DX = 0.0 ! ! A23 A(4,5,7) 111.5206 -DE/DX = 0.0 ! ! A24 A(4,5,8) 109.791 -DE/DX = 0.0 ! ! A25 A(6,5,7) 108.6554 -DE/DX = 0.0 ! ! A26 A(6,5,8) 108.4605 -DE/DX = 0.0 ! ! A27 A(7,5,8) 108.7457 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -166.2592 -DE/DX = 0.0 ! ! D2 D(14,1,2,12) -59.375 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 56.952 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -45.8976 -DE/DX = 0.0 ! ! D5 D(15,1,2,12) 60.9866 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 177.3135 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 74.7018 -DE/DX = 0.0 ! ! D8 D(16,1,2,12) -178.414 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -62.087 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -149.7511 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 30.2489 -DE/DX = 0.0 ! ! D12 D(12,2,3,4) 95.7623 -DE/DX = 0.0 ! ! D13 D(12,2,3,11) -84.2377 -DE/DX = 0.0 ! ! D14 D(13,2,3,4) -12.0618 -DE/DX = 0.0 ! ! D15 D(13,2,3,11) 167.9382 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -149.7511 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -12.0618 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 95.7623 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 30.2489 -DE/DX = 0.0 ! ! D20 D(11,3,4,9) 167.9382 -DE/DX = 0.0 ! ! D21 D(11,3,4,10) -84.2377 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -166.2592 -DE/DX = 0.0 ! ! D23 D(3,4,5,7) -45.8976 -DE/DX = 0.0 ! ! D24 D(3,4,5,8) 74.7018 -DE/DX = 0.0 ! ! D25 D(9,4,5,6) 56.952 -DE/DX = 0.0 ! ! D26 D(9,4,5,7) 177.3135 -DE/DX = 0.0 ! ! D27 D(9,4,5,8) -62.087 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -59.375 -DE/DX = 0.0 ! ! D29 D(10,4,5,7) 60.9866 -DE/DX = 0.0 ! ! D30 D(10,4,5,8) -178.414 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 -0.000000 1.529087 3 6 0 1.263148 -0.000000 2.209571 4 6 0 1.514964 -0.589387 3.493242 5 6 0 2.590829 0.037609 4.380652 6 1 0 2.836293 -0.643465 5.193638 7 1 0 3.499730 0.250357 3.817509 8 1 0 2.218967 0.967962 4.810127 9 1 0 0.596970 -0.866849 4.013963 10 1 0 1.906510 -1.561157 3.083540 11 1 0 2.101089 0.488338 1.709798 12 1 0 -0.309472 1.019601 1.889837 13 1 0 -0.722087 -0.678350 1.986557 14 1 0 -0.996150 0.243587 -0.365256 15 1 0 0.705811 0.728280 -0.399918 16 1 0 0.270623 -0.989354 -0.369093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529087 0.000000 3 C 2.545141 1.434783 0.000000 4 C 3.852951 2.549588 1.434783 0.000000 5 C 5.089589 3.852951 2.545141 1.529087 0.000000 6 H 5.952519 4.678413 3.434165 2.154108 1.088605 7 H 5.184994 4.188993 2.765944 2.179361 1.090181 8 H 5.384987 4.077498 2.934865 2.157578 1.090086 9 H 4.149662 2.698594 2.109752 1.091260 2.219905 10 H 3.947177 2.913471 1.901302 1.124945 2.169526 11 H 2.752537 2.164649 1.091051 2.164649 2.752537 12 H 2.169526 1.124945 1.901302 2.913471 3.947177 13 H 2.219905 1.091260 2.109752 2.698594 4.149662 14 H 1.088605 2.154108 3.434165 4.678413 5.952519 15 H 1.090181 2.179361 2.765944 4.188993 5.184994 16 H 1.090086 2.157578 2.934865 4.077498 5.384987 6 7 8 9 10 6 H 0.000000 7 H 1.769971 0.000000 8 H 1.767731 1.772175 0.000000 9 H 2.540886 3.116530 2.575128 0.000000 10 H 2.481767 2.521635 3.078177 1.750041 0.000000 11 H 3.736127 2.540723 3.139422 3.067260 2.474966 12 H 4.855587 4.337934 3.863128 2.981986 3.604970 13 H 4.790475 4.694531 4.396895 2.426070 2.981986 14 H 6.809977 6.140725 6.135656 4.790475 4.855587 15 H 6.140725 5.081445 5.430622 4.694531 4.337934 16 H 6.135656 5.430622 5.869536 4.396895 3.863128 11 12 13 14 15 11 H 0.000000 12 H 2.474966 0.000000 13 H 3.067260 1.750041 0.000000 14 H 3.736127 2.481767 2.540886 0.000000 15 H 2.540723 2.521635 3.116530 1.769971 0.000000 16 H 3.139422 3.078177 2.575128 1.767731 1.772175 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C2[C2(CH),X(C4H10)] Deg. of freedom 21 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678144 -2.452774 0.279151 2 6 0 0.000000 -1.274794 -0.421270 3 6 0 0.000000 -0.000000 0.237138 4 6 0 -0.000000 1.274794 -0.421270 5 6 0 0.678144 2.452774 0.279151 6 1 0 0.391711 3.382382 -0.209568 7 1 0 0.395018 2.509827 1.330378 8 1 0 1.761141 2.347604 0.213241 9 1 0 0.210581 1.194617 -1.489013 10 1 0 -1.114708 1.416467 -0.367837 11 1 0 0.000000 -0.000000 1.328189 12 1 0 1.114708 -1.416467 -0.367837 13 1 0 -0.210581 -1.194617 -1.489013 14 1 0 -0.391711 -3.382382 -0.209568 15 1 0 -0.395018 -2.509827 1.330378 16 1 0 -1.761141 -2.347604 0.213241 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0769170 1.9612506 1.9047092 B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 -0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 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=1.52908657 B2=1.4347825 B3=1.4347825 B4=1.52908657 B5=1.08860514 B6=1.09018053 B7=1.09008594 B8=1.09125974 B9=1.12494455 B10=1.091051 B11=1.12494455 B12=1.09125974 B13=1.08860514 B14=1.09018053 B15=1.09008594 A1=118.3122735 A2=125.3689322 A3=118.3122735 A4=109.604554 A5=111.5206221 A6=109.7910323 A7=114.7849348 A8=108.7042382 A9=117.3155339 A10=108.7042382 A11=114.7849348 A12=109.604554 A13=111.5206221 A14=109.7910323 D1=-149.7510745 D2=-149.7510745 D3=-166.2591636 D4=-45.89762425 D5=74.70183571 D6=56.95199594 D7=-59.3749595 D8=30.2489255 D9=106.88420411 D10=-136.78884046 D11=-166.2591636 D12=-45.89762425 D13=74.70183571 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\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) anti 3-pentyl carbocation C2 (H2O, 95C)\\1, 1\C,0.,0.,0.\C,0.,0.,1.529086571\C,1.2631477633,0.,2.2095706374\C,1.51 49637067,-0.5893873317,3.4932419897\C,2.5908285863,0.0376087918,4.3806 519083\H,2.8362933215,-0.6434654374,5.1936378341\H,3.4997301004,0.2503 565338,3.8175089272\H,2.2189665712,0.9679620552,4.8101269434\H,0.59696 99198,-0.8668494565,4.0139626428\H,1.9065096985,-1.5611568876,3.083539 7609\H,2.1010891259,0.4883382625,1.7097983904\H,-0.3094715124,1.019601 1948,1.8898372276\H,-0.7220872431,-0.6783497689,1.9865572548\H,-0.9961 498361,0.2435874619,-0.3652558143\H,0.7058105099,0.7282795177,-0.39991 75534\H,0.2706225411,-0.9893539418,-0.3690929109\\Version=ES64L-G16Rev C.01\State=1-A\HF=-196.993005\RMSD=8.499e-09\RMSF=1.032e-05\Dipole=-0. 0411545,-0.0239841,0.0245457\Quadrupole=0.2686509,-1.7312243,1.4625734 ,-0.6762017,2.5635309,-1.2088261\PG=C02 [C2(C1H1),X(C4H10)]\\@ The archive entry for this job was punched. THE TEST OF A FIRST RATE INTELLIGENCE IS THE ABILITY TO HOLD TWO OPPOSED IDEAS IN THE MIND AT THE SAME TIME, AND STILL RETAIN THE ABILITY TO FUNCTION. ONE SHOULD, FOR EXAMPLE, BE ABLE TO SEE THAT THINGS ARE HOPELESS AND YET BE DETERMINED TO MAKE THEM OTHERWISE. -- F. SCOTT FITZGERALD Job cpu time: 0 days 0 hours 2 minutes 39.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 11.2 seconds. File lengths (MBytes): RWF= 53 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu May 22 21:15:12 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-1704971/262210/Gau-9586.chk" ------------------------------------------------- C5H11(+1) anti 3-pentyl carbocation C2 (H2O, 95C) ------------------------------------------------- Charge = 1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.,0.,0. C,0,0.,0.,1.529086571 C,0,1.2631477633,0.,2.2095706374 C,0,1.5149637067,-0.5893873317,3.4932419897 C,0,2.5908285863,0.0376087918,4.3806519083 H,0,2.8362933215,-0.6434654374,5.1936378341 H,0,3.4997301004,0.2503565338,3.8175089272 H,0,2.2189665712,0.9679620552,4.8101269434 H,0,0.5969699198,-0.8668494565,4.0139626428 H,0,1.9065096985,-1.5611568876,3.0835397609 H,0,2.1010891259,0.4883382625,1.7097983904 H,0,-0.3094715124,1.0196011948,1.8898372276 H,0,-0.7220872431,-0.6783497689,1.9865572548 H,0,-0.9961498361,0.2435874619,-0.3652558143 H,0,0.7058105099,0.7282795177,-0.3999175534 H,0,0.2706225411,-0.9893539418,-0.3690929109 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5291 calculate D2E/DX2 analytically ! ! R2 R(1,14) 1.0886 calculate D2E/DX2 analytically ! ! R3 R(1,15) 1.0902 calculate D2E/DX2 analytically ! ! R4 R(1,16) 1.0901 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4348 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.1249 calculate D2E/DX2 analytically ! ! R7 R(2,13) 1.0913 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.4348 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0911 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5291 calculate D2E/DX2 analytically ! ! R11 R(4,9) 1.0913 calculate D2E/DX2 analytically ! ! R12 R(4,10) 1.1249 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0886 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.0902 calculate D2E/DX2 analytically ! ! R15 R(5,8) 1.0901 calculate D2E/DX2 analytically ! ! A1 A(2,1,14) 109.6046 calculate D2E/DX2 analytically ! ! A2 A(2,1,15) 111.5206 calculate D2E/DX2 analytically ! ! A3 A(2,1,16) 109.791 calculate D2E/DX2 analytically ! ! A4 A(14,1,15) 108.6554 calculate D2E/DX2 analytically ! ! A5 A(14,1,16) 108.4605 calculate D2E/DX2 analytically ! ! A6 A(15,1,16) 108.7457 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 118.3123 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 108.7042 calculate D2E/DX2 analytically ! ! A9 A(1,2,13) 114.7849 calculate D2E/DX2 analytically ! ! A10 A(3,2,12) 95.1693 calculate D2E/DX2 analytically ! ! A11 A(3,2,13) 112.5644 calculate D2E/DX2 analytically ! ! A12 A(12,2,13) 104.2966 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 125.3689 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 117.3155 calculate D2E/DX2 analytically ! ! A15 A(4,3,11) 117.3155 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 118.3123 calculate D2E/DX2 analytically ! ! A17 A(3,4,9) 112.5644 calculate D2E/DX2 analytically ! ! A18 A(3,4,10) 95.1693 calculate D2E/DX2 analytically ! ! A19 A(5,4,9) 114.7849 calculate D2E/DX2 analytically ! ! A20 A(5,4,10) 108.7042 calculate D2E/DX2 analytically ! ! A21 A(9,4,10) 104.2966 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 109.6046 calculate D2E/DX2 analytically ! ! A23 A(4,5,7) 111.5206 calculate D2E/DX2 analytically ! ! A24 A(4,5,8) 109.791 calculate D2E/DX2 analytically ! ! A25 A(6,5,7) 108.6554 calculate D2E/DX2 analytically ! ! A26 A(6,5,8) 108.4605 calculate D2E/DX2 analytically ! ! A27 A(7,5,8) 108.7457 calculate D2E/DX2 analytically ! ! D1 D(14,1,2,3) -166.2592 calculate D2E/DX2 analytically ! ! D2 D(14,1,2,12) -59.375 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,13) 56.952 calculate D2E/DX2 analytically ! ! D4 D(15,1,2,3) -45.8976 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,12) 60.9866 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,13) 177.3135 calculate D2E/DX2 analytically ! ! D7 D(16,1,2,3) 74.7018 calculate D2E/DX2 analytically ! ! D8 D(16,1,2,12) -178.414 calculate D2E/DX2 analytically ! ! D9 D(16,1,2,13) -62.087 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -149.7511 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) 30.2489 calculate D2E/DX2 analytically ! ! D12 D(12,2,3,4) 95.7623 calculate D2E/DX2 analytically ! ! D13 D(12,2,3,11) -84.2377 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,4) -12.0618 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,11) 167.9382 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,5) -149.7511 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,9) -12.0618 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,10) 95.7623 calculate D2E/DX2 analytically ! ! D19 D(11,3,4,5) 30.2489 calculate D2E/DX2 analytically ! ! D20 D(11,3,4,9) 167.9382 calculate D2E/DX2 analytically ! ! D21 D(11,3,4,10) -84.2377 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,6) -166.2592 calculate D2E/DX2 analytically ! ! D23 D(3,4,5,7) -45.8976 calculate D2E/DX2 analytically ! ! D24 D(3,4,5,8) 74.7018 calculate D2E/DX2 analytically ! ! D25 D(9,4,5,6) 56.952 calculate D2E/DX2 analytically ! ! D26 D(9,4,5,7) 177.3135 calculate D2E/DX2 analytically ! ! D27 D(9,4,5,8) -62.087 calculate D2E/DX2 analytically ! ! D28 D(10,4,5,6) -59.375 calculate D2E/DX2 analytically ! ! D29 D(10,4,5,7) 60.9866 calculate D2E/DX2 analytically ! ! D30 D(10,4,5,8) -178.414 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 -0.000000 1.529087 3 6 0 1.263148 -0.000000 2.209571 4 6 0 1.514964 -0.589387 3.493242 5 6 0 2.590829 0.037609 4.380652 6 1 0 2.836293 -0.643465 5.193638 7 1 0 3.499730 0.250357 3.817509 8 1 0 2.218967 0.967962 4.810127 9 1 0 0.596970 -0.866849 4.013963 10 1 0 1.906510 -1.561157 3.083540 11 1 0 2.101089 0.488338 1.709798 12 1 0 -0.309472 1.019601 1.889837 13 1 0 -0.722087 -0.678350 1.986557 14 1 0 -0.996150 0.243587 -0.365256 15 1 0 0.705811 0.728280 -0.399918 16 1 0 0.270623 -0.989354 -0.369093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.529087 0.000000 3 C 2.545141 1.434783 0.000000 4 C 3.852951 2.549588 1.434783 0.000000 5 C 5.089589 3.852951 2.545141 1.529087 0.000000 6 H 5.952519 4.678413 3.434165 2.154108 1.088605 7 H 5.184994 4.188993 2.765944 2.179361 1.090181 8 H 5.384987 4.077498 2.934865 2.157578 1.090086 9 H 4.149662 2.698594 2.109752 1.091260 2.219905 10 H 3.947177 2.913471 1.901302 1.124945 2.169526 11 H 2.752537 2.164649 1.091051 2.164649 2.752537 12 H 2.169526 1.124945 1.901302 2.913471 3.947177 13 H 2.219905 1.091260 2.109752 2.698594 4.149662 14 H 1.088605 2.154108 3.434165 4.678413 5.952519 15 H 1.090181 2.179361 2.765944 4.188993 5.184994 16 H 1.090086 2.157578 2.934865 4.077498 5.384987 6 7 8 9 10 6 H 0.000000 7 H 1.769971 0.000000 8 H 1.767731 1.772175 0.000000 9 H 2.540886 3.116530 2.575128 0.000000 10 H 2.481767 2.521635 3.078177 1.750041 0.000000 11 H 3.736127 2.540723 3.139422 3.067260 2.474966 12 H 4.855587 4.337934 3.863128 2.981986 3.604970 13 H 4.790475 4.694531 4.396895 2.426070 2.981986 14 H 6.809977 6.140725 6.135656 4.790475 4.855587 15 H 6.140725 5.081445 5.430622 4.694531 4.337934 16 H 6.135656 5.430622 5.869536 4.396895 3.863128 11 12 13 14 15 11 H 0.000000 12 H 2.474966 0.000000 13 H 3.067260 1.750041 0.000000 14 H 3.736127 2.481767 2.540886 0.000000 15 H 2.540723 2.521635 3.116530 1.769971 0.000000 16 H 3.139422 3.078177 2.575128 1.767731 1.772175 16 16 H 0.000000 Stoichiometry C5H11(1+) Framework group C2[C2(CH),X(C4H10)] Deg. of freedom 21 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.678144 -2.452774 0.279151 2 6 0 0.000000 -1.274794 -0.421270 3 6 0 -0.000000 -0.000000 0.237138 4 6 0 -0.000000 1.274794 -0.421270 5 6 0 0.678144 2.452774 0.279151 6 1 0 0.391711 3.382382 -0.209568 7 1 0 0.395018 2.509827 1.330378 8 1 0 1.761141 2.347604 0.213241 9 1 0 0.210581 1.194617 -1.489013 10 1 0 -1.114708 1.416467 -0.367837 11 1 0 -0.000000 -0.000000 1.328189 12 1 0 1.114708 -1.416467 -0.367837 13 1 0 -0.210581 -1.194617 -1.489013 14 1 0 -0.391711 -3.382382 -0.209568 15 1 0 -0.395018 -2.509827 1.330378 16 1 0 -1.761141 -2.347604 0.213241 --------------------------------------------------------------------- Rotational constants (GHZ): 19.0769170 1.9612506 1.9047092 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 109 symmetry adapted cartesian basis functions of A symmetry. There are 102 symmetry adapted cartesian basis functions of B symmetry. There are 103 symmetry adapted basis functions of A symmetry. There are 98 symmetry adapted basis functions of B symmetry. 201 basis functions, 298 primitive gaussians, 211 cartesian basis functions 20 alpha electrons 20 beta electrons nuclear repulsion energy 176.9878219223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 9 SFac= 3.16D+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 -0.678144 -2.452774 0.279151 2 C 2 1.9255 1.100 0.000000 -1.274794 -0.421270 3 C 3 1.9255 1.100 0.000000 0.000000 0.237138 4 C 4 1.9255 1.100 -0.000000 1.274794 -0.421270 5 C 5 1.9255 1.100 0.678144 2.452774 0.279151 6 H 6 1.4430 1.100 0.391711 3.382382 -0.209568 7 H 7 1.4430 1.100 0.395018 2.509827 1.330378 8 H 8 1.4430 1.100 1.761141 2.347604 0.213241 9 H 9 1.4430 1.100 0.210581 1.194617 -1.489013 10 H 10 1.4430 1.100 -1.114708 1.416467 -0.367837 11 H 11 1.4430 1.100 -0.000000 -0.000000 1.328189 12 H 12 1.4430 1.100 1.114708 -1.416467 -0.367837 13 H 13 1.4430 1.100 -0.210581 -1.194617 -1.489013 14 H 14 1.4430 1.100 -0.391711 -3.382382 -0.209568 15 H 15 1.4430 1.100 -0.395018 -2.509827 1.330378 16 H 16 1.4430 1.100 -1.761141 -2.347604 0.213241 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 201 RedAO= T EigKep= 2.78D-05 NBF= 103 98 NBsUse= 201 1.00D-06 EigRej= -1.00D+00 NBFU= 103 98 Initial guess from the checkpoint file: "/scratch/webmo-1704971/262210/Gau-9586.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) 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= 4457883. Iteration 1 A*A^-1 deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A*A^-1 deviation from orthogonality is 2.22D-15 for 939 477. Iteration 1 A^-1*A deviation from unit magnitude is 3.11D-15 for 384. Iteration 1 A^-1*A deviation from orthogonality is 2.78D-15 for 958 458. Error on total polarization charges = 0.00877 SCF Done: E(RB3LYP) = -196.993005027 A.U. after 1 cycles NFock= 1 Conv=0.18D-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 0.69427551D+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 symmetry-blocked form, NReq=309173066. There are 30 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 30. 30 vectors produced by pass 0 Test12= 1.21D-14 3.33D-09 XBig12= 5.56D+01 4.41D+00. AX will form 30 AO Fock derivatives at one time. 30 vectors produced by pass 1 Test12= 1.21D-14 3.33D-09 XBig12= 2.13D+00 2.32D-01. 30 vectors produced by pass 2 Test12= 1.21D-14 3.33D-09 XBig12= 4.64D-02 2.43D-02. 30 vectors produced by pass 3 Test12= 1.21D-14 3.33D-09 XBig12= 1.26D-04 1.48D-03. 30 vectors produced by pass 4 Test12= 1.21D-14 3.33D-09 XBig12= 2.70D-07 6.55D-05. 24 vectors produced by pass 5 Test12= 1.21D-14 3.33D-09 XBig12= 4.28D-10 2.15D-06. 7 vectors produced by pass 6 Test12= 1.21D-14 3.33D-09 XBig12= 7.52D-13 1.39D-07. 2 vectors produced by pass 7 Test12= 1.21D-14 3.33D-09 XBig12= 1.54D-15 7.03D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 183 with 30 vectors. Isotropic polarizability for W= 0.000000 73.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.32022 -10.23358 -10.23356 -10.19034 -10.19034 Alpha occ. eigenvalues -- -0.89828 -0.81540 -0.72834 -0.66985 -0.62915 Alpha occ. eigenvalues -- -0.51421 -0.50528 -0.50453 -0.46691 -0.43306 Alpha occ. eigenvalues -- -0.42000 -0.39889 -0.39691 -0.38603 -0.38501 Alpha virt. eigenvalues -- -0.15359 -0.00130 0.01426 0.01875 0.02822 Alpha virt. eigenvalues -- 0.03384 0.05073 0.05523 0.06073 0.06214 Alpha virt. eigenvalues -- 0.07321 0.08169 0.09035 0.09516 0.10677 Alpha virt. eigenvalues -- 0.11443 0.12669 0.12758 0.13535 0.15286 Alpha virt. eigenvalues -- 0.15448 0.16092 0.17079 0.17947 0.18764 Alpha virt. eigenvalues -- 0.20229 0.20288 0.20938 0.22207 0.22749 Alpha virt. eigenvalues -- 0.23710 0.24096 0.25904 0.26971 0.29114 Alpha virt. eigenvalues -- 0.29711 0.37302 0.37343 0.39323 0.39711 Alpha virt. eigenvalues -- 0.42367 0.42709 0.44902 0.47196 0.47297 Alpha virt. eigenvalues -- 0.49672 0.50510 0.52962 0.53289 0.53658 Alpha virt. eigenvalues -- 0.54619 0.55361 0.58751 0.59680 0.60347 Alpha virt. eigenvalues -- 0.60700 0.62882 0.64804 0.65529 0.65783 Alpha virt. eigenvalues -- 0.66819 0.68722 0.68807 0.72136 0.73377 Alpha virt. eigenvalues -- 0.76771 0.80995 0.82435 0.85531 0.86601 Alpha virt. eigenvalues -- 0.87445 0.89644 0.91458 0.96712 0.98137 Alpha virt. eigenvalues -- 0.99818 1.03764 1.06906 1.09816 1.15524 Alpha virt. eigenvalues -- 1.16577 1.17116 1.18651 1.23877 1.25841 Alpha virt. eigenvalues -- 1.27944 1.30631 1.32989 1.33767 1.36365 Alpha virt. eigenvalues -- 1.40617 1.44558 1.44623 1.50862 1.65541 Alpha virt. eigenvalues -- 1.65619 1.70211 1.72554 1.72650 1.77345 Alpha virt. eigenvalues -- 1.80468 1.82467 1.90778 1.94576 1.97143 Alpha virt. eigenvalues -- 2.03505 2.04193 2.10725 2.12697 2.15604 Alpha virt. eigenvalues -- 2.17244 2.21555 2.22514 2.25952 2.26173 Alpha virt. eigenvalues -- 2.28227 2.30036 2.33236 2.33684 2.36863 Alpha virt. eigenvalues -- 2.37711 2.41191 2.42791 2.48184 2.48245 Alpha virt. eigenvalues -- 2.54326 2.60662 2.62748 2.63829 2.68811 Alpha virt. eigenvalues -- 2.70102 2.71521 2.74702 2.79861 2.80098 Alpha virt. eigenvalues -- 2.85214 2.90038 2.97454 3.05482 3.12160 Alpha virt. eigenvalues -- 3.14551 3.17836 3.21711 3.23724 3.25897 Alpha virt. eigenvalues -- 3.28127 3.31107 3.31851 3.35159 3.39723 Alpha virt. eigenvalues -- 3.40947 3.41378 3.42069 3.43718 3.45130 Alpha virt. eigenvalues -- 3.47379 3.48673 3.51464 3.54144 3.58300 Alpha virt. eigenvalues -- 3.60016 3.67595 3.68807 3.75452 3.75559 Alpha virt. eigenvalues -- 3.87593 4.14391 4.16952 4.21700 4.22698 Alpha virt. eigenvalues -- 4.23075 4.23713 4.37243 4.37755 4.52760 Alpha virt. eigenvalues -- 4.78014 23.73872 23.87257 23.89196 24.00493 Alpha virt. eigenvalues -- 24.04041 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.127366 0.162559 0.010276 -0.018234 0.008696 0.000151 2 C 0.162559 5.212340 0.268601 -0.051198 -0.018234 -0.000041 3 C 0.010276 0.268601 4.744896 0.268601 0.010276 0.022829 4 C -0.018234 -0.051198 0.268601 5.212340 0.162559 -0.041348 5 C 0.008696 -0.018234 0.010276 0.162559 5.127366 0.398669 6 H 0.000151 -0.000041 0.022829 -0.041348 0.398669 0.525569 7 H -0.000582 0.006762 -0.012834 -0.047243 0.425328 -0.022876 8 H -0.000238 -0.006641 -0.024022 -0.014165 0.417040 -0.023698 9 H 0.001568 0.007722 -0.052199 0.402348 -0.014145 -0.002825 10 H -0.005725 -0.020154 -0.016183 0.411892 -0.044528 -0.006083 11 H -0.000519 -0.018698 0.368949 -0.018698 -0.000519 -0.000192 12 H -0.044528 0.411892 -0.016183 -0.020154 -0.005725 0.000002 13 H -0.014145 0.402348 -0.052199 0.007722 0.001568 -0.000022 14 H 0.398669 -0.041348 0.022829 -0.000041 0.000151 -0.000000 15 H 0.425328 -0.047243 -0.012834 0.006762 -0.000582 0.000000 16 H 0.417040 -0.014165 -0.024022 -0.006641 -0.000238 0.000000 7 8 9 10 11 12 1 C -0.000582 -0.000238 0.001568 -0.005725 -0.000519 -0.044528 2 C 0.006762 -0.006641 0.007722 -0.020154 -0.018698 0.411892 3 C -0.012834 -0.024022 -0.052199 -0.016183 0.368949 -0.016183 4 C -0.047243 -0.014165 0.402348 0.411892 -0.018698 -0.020154 5 C 0.425328 0.417040 -0.014145 -0.044528 -0.000519 -0.005725 6 H -0.022876 -0.023698 -0.002825 -0.006083 -0.000192 0.000002 7 H 0.525116 -0.026935 0.004810 -0.003602 0.003929 -0.000055 8 H -0.026935 0.519172 -0.003677 0.004798 0.000304 0.000519 9 H 0.004810 -0.003677 0.492185 -0.020082 0.004622 -0.001255 10 H -0.003602 0.004798 -0.020082 0.452964 -0.000949 0.001515 11 H 0.003929 0.000304 0.004622 -0.000949 0.458375 -0.000949 12 H -0.000055 0.000519 -0.001255 0.001515 -0.000949 0.452964 13 H 0.000036 -0.000023 0.005696 -0.001255 0.004622 -0.020082 14 H 0.000000 0.000000 -0.000022 0.000002 -0.000192 -0.006083 15 H 0.000004 -0.000003 0.000036 -0.000055 0.003929 -0.003602 16 H -0.000003 0.000004 -0.000023 0.000519 0.000304 0.004798 13 14 15 16 1 C -0.014145 0.398669 0.425328 0.417040 2 C 0.402348 -0.041348 -0.047243 -0.014165 3 C -0.052199 0.022829 -0.012834 -0.024022 4 C 0.007722 -0.000041 0.006762 -0.006641 5 C 0.001568 0.000151 -0.000582 -0.000238 6 H -0.000022 -0.000000 0.000000 0.000000 7 H 0.000036 0.000000 0.000004 -0.000003 8 H -0.000023 0.000000 -0.000003 0.000004 9 H 0.005696 -0.000022 0.000036 -0.000023 10 H -0.001255 0.000002 -0.000055 0.000519 11 H 0.004622 -0.000192 0.003929 0.000304 12 H -0.020082 -0.006083 -0.003602 0.004798 13 H 0.492185 -0.002825 0.004810 -0.003677 14 H -0.002825 0.525569 -0.022876 -0.023698 15 H 0.004810 -0.022876 0.525116 -0.026935 16 H -0.003677 -0.023698 -0.026935 0.519172 Mulliken charges: 1 1 C -0.467683 2 C -0.254503 3 C 0.493220 4 C -0.254503 5 C -0.467683 6 H 0.149864 7 H 0.148143 8 H 0.157563 9 H 0.175240 10 H 0.246924 11 H 0.195681 12 H 0.246924 13 H 0.175240 14 H 0.149864 15 H 0.148143 16 H 0.157563 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012112 2 C 0.167662 3 C 0.688901 4 C 0.167662 5 C -0.012112 APT charges: 1 1 C 0.136969 2 C -0.239698 3 C 0.770870 4 C -0.239698 5 C 0.136969 6 H 0.007781 7 H 0.011235 8 H -0.006773 9 H 0.055012 10 H 0.108439 11 H 0.083202 12 H 0.108439 13 H 0.055012 14 H 0.007781 15 H 0.011235 16 H -0.006773 Sum of APT charges = 1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.149212 2 C -0.076248 3 C 0.854072 4 C -0.076248 5 C 0.149212 Electronic spatial extent (au): = 677.4201 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1362 Tot= 0.1362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -28.7553 YY= -20.6677 ZZ= -28.0493 XY= -0.0726 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9312 YY= 5.1564 ZZ= -2.2252 XY= -0.0726 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.3189 XYY= 0.0000 XXY= 0.0000 XXZ= -0.6892 XZZ= 0.0000 YZZ= 0.0000 YYZ= -2.3302 XYZ= 0.7098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -88.2830 YYYY= -650.3778 ZZZZ= -78.2945 XXXY= -72.1459 XXXZ= 0.0000 YYYX= -69.3726 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -129.6147 XXZZ= -33.4823 YYZZ= -129.3347 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -24.7167 N-N= 1.769878219223D+02 E-N=-8.004266243038D+02 KE= 1.959389484216D+02 Symmetry A KE= 1.151290141773D+02 Symmetry B KE= 8.080993424431D+01 Exact polarizability: 61.565 2.927 94.291 0.000 -0.000 65.834 Approx polarizability: 71.711 -2.352 94.062 0.000 0.000 73.693 D2PCM: PCM CHGder 2nd derivatives, FixD1E=F FixD2E=F DoIter=F DoCFld=F I1PDM=0 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -0.0001 0.0001 0.0006 21.8263 26.1302 71.6798 Low frequencies --- 91.0640 148.3341 183.5502 Diagonal vibrational polarizability: 5.3184420 24.0773203 12.0316810 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 B A A Frequencies -- 87.6021 148.3272 183.5500 Red. masses -- 2.1752 1.5217 1.4093 Frc consts -- 0.0098 0.0197 0.0280 IR Inten -- 1.0057 6.0941 2.1519 Atom AN X Y Z X Y Z X Y Z 1 6 -0.14 0.07 0.00 0.05 0.01 0.09 0.01 0.05 0.08 2 6 0.06 -0.05 -0.02 -0.08 -0.01 -0.06 -0.01 -0.02 -0.05 3 6 0.20 -0.05 -0.00 -0.00 0.00 -0.07 -0.00 0.00 -0.11 4 6 0.06 -0.05 0.02 0.08 0.01 -0.06 0.01 0.02 -0.05 5 6 -0.14 0.07 -0.00 -0.05 -0.01 0.09 -0.01 -0.05 0.08 6 1 -0.40 0.03 0.08 0.15 -0.01 -0.02 -0.23 0.05 0.39 7 1 -0.03 -0.05 0.03 -0.35 0.04 0.01 0.22 -0.36 0.16 8 1 -0.12 0.32 -0.12 -0.03 -0.07 0.42 -0.01 0.11 -0.18 9 1 0.00 -0.00 0.01 0.26 0.02 -0.03 0.01 0.11 -0.06 10 1 0.03 -0.26 0.06 0.07 -0.00 -0.27 0.01 0.02 -0.04 11 1 0.35 -0.07 -0.00 -0.00 -0.00 -0.07 -0.00 0.00 -0.11 12 1 0.03 -0.26 -0.06 -0.07 0.00 -0.27 -0.01 -0.02 -0.04 13 1 0.00 -0.00 -0.01 -0.26 -0.02 -0.03 -0.01 -0.11 -0.06 14 1 -0.40 0.03 -0.08 -0.15 0.01 -0.02 0.23 -0.05 0.39 15 1 -0.03 -0.05 -0.03 0.35 -0.04 0.01 -0.22 0.36 0.16 16 1 -0.12 0.32 0.12 0.03 0.07 0.42 0.01 -0.11 -0.18 4 5 6 B A B Frequencies -- 216.9600 229.7741 417.2447 Red. masses -- 1.1795 2.0590 2.0561 Frc consts -- 0.0327 0.0640 0.2109 IR Inten -- 3.3265 0.9625 19.8130 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 -0.02 0.11 0.04 -0.02 -0.09 -0.03 2 6 -0.03 -0.00 -0.04 0.17 -0.02 -0.02 -0.06 0.05 0.14 3 6 0.10 -0.02 -0.00 -0.00 0.00 -0.08 0.13 0.10 -0.00 4 6 -0.03 -0.00 0.04 -0.17 0.02 -0.02 -0.06 0.05 -0.14 5 6 -0.01 0.01 -0.00 0.02 -0.11 0.04 -0.02 -0.09 0.03 6 1 0.26 -0.04 -0.26 0.31 -0.05 -0.01 0.07 0.05 0.24 7 1 -0.28 0.26 -0.09 -0.10 -0.03 0.00 -0.08 -0.31 0.02 8 1 -0.01 -0.16 0.30 0.00 -0.38 0.19 -0.02 -0.13 0.09 9 1 -0.12 0.02 0.02 -0.29 0.10 -0.05 -0.01 0.02 -0.13 10 1 -0.03 -0.05 0.12 -0.14 0.09 0.17 -0.04 0.05 -0.22 11 1 0.31 -0.07 -0.00 -0.00 0.00 -0.08 0.57 0.25 -0.00 12 1 -0.03 -0.05 -0.12 0.14 -0.09 0.17 -0.04 0.05 0.22 13 1 -0.12 0.02 -0.02 0.29 -0.10 -0.05 -0.01 0.02 0.13 14 1 0.26 -0.04 0.26 -0.31 0.05 -0.01 0.07 0.05 -0.24 15 1 -0.28 0.26 0.09 0.10 0.03 0.00 -0.08 -0.31 -0.02 16 1 -0.01 -0.16 -0.30 -0.00 0.38 0.19 -0.02 -0.13 -0.09 7 8 9 A B A Frequencies -- 418.9848 595.5965 612.1578 Red. masses -- 2.6387 1.2345 1.4031 Frc consts -- 0.2729 0.2580 0.3098 IR Inten -- 0.1885 161.8912 1.7239 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.19 -0.04 -0.01 -0.02 -0.01 0.02 0.05 -0.01 2 6 0.01 0.15 -0.02 0.06 -0.02 0.06 -0.10 0.06 -0.01 3 6 0.00 0.00 0.16 -0.01 0.07 -0.00 -0.00 -0.00 -0.04 4 6 -0.01 -0.15 -0.02 0.06 -0.02 -0.06 0.10 -0.06 -0.01 5 6 -0.05 -0.19 -0.04 -0.01 -0.02 0.01 -0.02 -0.05 -0.01 6 1 -0.07 -0.15 0.04 0.01 0.00 0.03 -0.07 -0.07 -0.03 7 1 -0.01 -0.26 -0.03 -0.12 -0.10 -0.02 -0.15 -0.08 -0.04 8 1 -0.05 -0.17 -0.08 -0.00 -0.01 0.11 -0.01 0.06 0.11 9 1 0.20 -0.36 0.04 -0.30 0.10 -0.13 -0.32 0.07 -0.09 10 1 -0.02 -0.14 -0.29 0.03 -0.15 0.46 0.06 -0.26 0.49 11 1 0.00 0.00 0.16 -0.36 0.26 -0.00 0.00 -0.00 -0.04 12 1 0.02 0.14 -0.29 0.03 -0.15 -0.46 -0.06 0.26 0.49 13 1 -0.20 0.36 0.04 -0.30 0.10 0.13 0.32 -0.07 -0.09 14 1 0.07 0.15 0.04 0.01 0.00 -0.03 0.07 0.07 -0.03 15 1 0.01 0.26 -0.03 -0.12 -0.10 0.02 0.15 0.08 -0.04 16 1 0.05 0.17 -0.08 -0.00 -0.01 -0.11 0.01 -0.06 0.11 10 11 12 B A A Frequencies -- 846.7968 869.4182 937.4200 Red. masses -- 1.1717 1.2810 1.2445 Frc consts -- 0.4950 0.5705 0.6443 IR Inten -- 5.3406 23.1015 1.0936 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.00 -0.04 -0.04 -0.01 0.00 0.08 0.01 2 6 -0.00 -0.03 0.03 0.02 0.02 -0.06 -0.00 0.01 0.04 3 6 -0.05 -0.06 -0.00 -0.00 -0.00 0.09 -0.00 -0.00 -0.06 4 6 -0.00 -0.03 -0.03 -0.02 -0.02 -0.06 0.00 -0.01 0.04 5 6 0.04 0.02 0.00 0.04 0.04 -0.01 -0.00 -0.08 0.01 6 1 -0.17 -0.02 0.03 -0.08 0.09 0.15 -0.27 -0.29 -0.24 7 1 -0.19 -0.07 -0.05 -0.21 -0.21 -0.06 -0.05 0.17 -0.02 8 1 0.08 0.31 0.19 0.07 0.21 0.22 0.02 0.20 -0.05 9 1 -0.14 -0.12 -0.05 -0.15 -0.22 -0.07 0.07 0.10 0.05 10 1 0.09 0.43 0.09 0.06 0.41 0.09 0.08 0.42 0.02 11 1 0.26 -0.09 -0.00 0.00 -0.00 0.10 -0.00 0.00 -0.07 12 1 0.09 0.43 -0.09 -0.06 -0.41 0.09 -0.08 -0.42 0.02 13 1 -0.14 -0.12 0.05 0.15 0.22 -0.07 -0.07 -0.10 0.05 14 1 -0.17 -0.02 -0.03 0.08 -0.09 0.15 0.27 0.29 -0.24 15 1 -0.19 -0.07 0.05 0.21 0.21 -0.06 0.05 -0.17 -0.02 16 1 0.08 0.31 -0.19 -0.07 -0.21 0.22 -0.02 -0.20 -0.05 13 14 15 B B B Frequencies -- 952.6111 1040.9858 1058.9452 Red. masses -- 2.1831 1.6429 1.6347 Frc consts -- 1.1672 1.0489 1.0800 IR Inten -- 11.4961 162.3406 7.7612 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.16 -0.04 0.01 0.02 -0.06 0.02 -0.01 -0.10 2 6 -0.07 -0.08 0.08 0.05 -0.07 -0.01 -0.06 -0.03 0.09 3 6 0.01 -0.10 0.00 -0.16 0.10 0.00 0.08 -0.05 -0.00 4 6 -0.07 -0.08 -0.08 0.05 -0.07 0.01 -0.06 -0.03 -0.09 5 6 0.05 0.16 0.04 0.01 0.02 0.06 0.02 -0.01 0.10 6 1 0.25 0.33 0.25 -0.01 -0.07 -0.10 -0.11 -0.21 -0.23 7 1 0.08 -0.06 0.06 0.11 0.18 0.07 0.13 0.39 0.10 8 1 0.04 -0.07 0.10 0.00 0.01 -0.08 0.03 0.15 -0.13 9 1 -0.09 -0.20 -0.08 -0.12 -0.12 -0.03 0.06 0.26 -0.09 10 1 -0.10 -0.30 -0.07 -0.03 -0.21 -0.07 -0.01 0.09 -0.01 11 1 -0.12 -0.12 -0.00 0.70 0.38 0.00 -0.22 0.25 0.00 12 1 -0.10 -0.30 0.07 -0.03 -0.21 0.07 -0.01 0.09 0.01 13 1 -0.09 -0.20 0.08 -0.12 -0.12 0.03 0.06 0.26 0.09 14 1 0.25 0.33 -0.25 -0.01 -0.07 0.10 -0.11 -0.21 0.23 15 1 0.08 -0.06 -0.06 0.11 0.18 -0.07 0.13 0.39 -0.10 16 1 0.04 -0.07 -0.10 0.00 0.01 0.08 0.03 0.15 0.13 16 17 18 A A B Frequencies -- 1069.4163 1163.1620 1166.6330 Red. masses -- 2.6237 1.4389 1.3689 Frc consts -- 1.7679 1.1470 1.0977 IR Inten -- 1.1935 3.3395 9.2186 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.07 0.13 0.08 -0.03 0.04 -0.09 0.03 -0.01 2 6 0.07 0.18 -0.08 -0.05 0.05 -0.06 0.06 -0.02 0.03 3 6 -0.00 0.00 -0.07 -0.00 0.00 0.04 -0.02 -0.06 0.00 4 6 -0.07 -0.18 -0.08 0.05 -0.05 -0.06 0.06 -0.02 -0.03 5 6 0.08 0.07 0.13 -0.08 0.03 0.04 -0.09 0.03 0.01 6 1 -0.09 -0.12 -0.14 0.19 0.06 -0.06 0.21 0.11 -0.01 7 1 0.13 0.36 0.12 0.23 0.12 0.12 0.20 0.02 0.09 8 1 0.09 0.23 -0.02 -0.13 -0.30 -0.22 -0.13 -0.32 -0.17 9 1 -0.09 -0.27 -0.08 -0.00 -0.00 -0.07 -0.02 0.11 -0.06 10 1 -0.08 -0.25 -0.06 0.13 0.37 0.20 0.14 0.39 0.14 11 1 0.00 0.00 -0.08 0.00 0.00 0.04 0.17 -0.10 0.00 12 1 0.08 0.25 -0.06 -0.13 -0.37 0.20 0.14 0.39 -0.14 13 1 0.09 0.27 -0.08 0.00 0.00 -0.07 -0.02 0.11 0.06 14 1 0.09 0.12 -0.14 -0.19 -0.06 -0.06 0.21 0.11 0.01 15 1 -0.13 -0.36 0.12 -0.23 -0.12 0.12 0.20 0.02 -0.09 16 1 -0.09 -0.23 -0.02 0.13 0.30 -0.22 -0.13 -0.32 0.17 19 20 21 A B B Frequencies -- 1251.0093 1255.6497 1304.1929 Red. masses -- 2.5943 1.3609 1.2798 Frc consts -- 2.3922 1.2642 1.2826 IR Inten -- 0.4215 18.6542 0.9012 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.06 0.05 0.01 -0.01 0.03 0.01 0.02 0.04 2 6 0.00 -0.11 -0.15 0.03 0.04 0.02 -0.03 -0.07 -0.06 3 6 0.00 0.00 0.24 -0.09 -0.12 0.00 0.01 -0.04 0.00 4 6 -0.00 0.11 -0.15 0.03 0.04 -0.02 -0.03 -0.07 0.06 5 6 0.02 -0.06 0.05 0.01 -0.01 -0.03 0.01 0.02 -0.04 6 1 -0.06 -0.17 -0.12 0.00 0.03 0.05 0.01 0.11 0.11 7 1 -0.00 0.25 0.02 -0.03 -0.04 -0.04 -0.02 -0.11 -0.04 8 1 0.04 0.21 -0.10 0.03 0.08 0.07 0.01 -0.04 0.12 9 1 -0.02 0.37 -0.17 -0.11 0.58 -0.09 0.20 0.22 0.09 10 1 -0.06 -0.22 0.02 -0.03 -0.20 -0.16 0.01 0.12 0.02 11 1 -0.00 0.00 0.26 0.23 -0.17 0.00 0.00 0.80 0.00 12 1 0.06 0.22 0.02 -0.03 -0.20 0.16 0.01 0.12 -0.02 13 1 0.02 -0.37 -0.17 -0.11 0.58 0.09 0.20 0.22 -0.09 14 1 0.06 0.17 -0.12 0.00 0.03 -0.05 0.01 0.11 -0.11 15 1 0.00 -0.25 0.02 -0.03 -0.04 0.04 -0.02 -0.11 0.04 16 1 -0.04 -0.21 -0.10 0.03 0.08 -0.07 0.01 -0.04 -0.12 22 23 24 A B A Frequencies -- 1329.9388 1372.8928 1394.1664 Red. masses -- 1.0799 1.1254 1.3963 Frc consts -- 1.1253 1.2498 1.5990 IR Inten -- 42.8918 43.1035 2.4924 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 0.01 -0.00 0.00 -0.01 -0.02 -0.04 2 6 0.04 0.00 -0.03 -0.03 0.02 0.05 0.02 0.12 0.01 3 6 0.00 0.00 -0.01 -0.06 -0.02 -0.00 -0.00 -0.00 0.03 4 6 -0.04 -0.00 -0.03 -0.03 0.02 -0.05 -0.02 -0.12 0.01 5 6 0.02 0.01 -0.01 0.01 -0.00 -0.00 0.01 0.02 -0.04 6 1 -0.04 0.01 0.02 -0.02 0.00 0.02 -0.01 0.09 0.11 7 1 -0.07 -0.04 -0.03 -0.06 0.01 -0.02 0.07 -0.04 -0.02 8 1 0.01 -0.01 -0.00 0.01 0.01 -0.03 0.03 0.01 0.20 9 1 0.54 -0.02 0.10 0.49 -0.00 0.07 0.08 0.63 -0.02 10 1 -0.03 -0.06 0.43 -0.03 -0.12 0.43 -0.00 0.07 -0.09 11 1 -0.00 0.00 -0.01 0.26 -0.13 -0.00 0.00 -0.00 0.03 12 1 0.03 0.06 0.43 -0.03 -0.12 -0.43 0.00 -0.07 -0.09 13 1 -0.54 0.02 0.10 0.49 -0.00 -0.07 -0.08 -0.63 -0.02 14 1 0.04 -0.01 0.02 -0.02 0.00 -0.02 0.01 -0.09 0.11 15 1 0.07 0.04 -0.03 -0.06 0.01 0.02 -0.07 0.04 -0.02 16 1 -0.01 0.01 -0.00 0.01 0.01 0.03 -0.03 -0.01 0.20 25 26 27 B A B Frequencies -- 1416.7240 1421.0491 1481.5057 Red. masses -- 1.2025 1.1994 1.0749 Frc consts -- 1.4221 1.4271 1.3900 IR Inten -- 2.1428 8.3377 10.2726 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.07 0.04 0.04 0.07 -0.04 -0.02 0.02 0.02 2 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 -0.02 0.01 3 6 -0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.05 -0.00 4 6 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.02 -0.02 -0.01 5 6 -0.04 -0.07 -0.04 -0.04 -0.07 -0.04 -0.02 0.02 -0.02 6 1 0.24 0.18 0.26 0.22 0.18 0.27 -0.07 -0.12 -0.23 7 1 0.24 0.34 0.03 0.25 0.34 0.03 0.41 -0.21 0.11 8 1 0.02 0.34 0.18 0.02 0.33 0.20 0.01 0.01 0.42 9 1 -0.00 -0.09 0.01 0.03 -0.10 0.02 0.06 0.06 -0.00 10 1 0.00 -0.00 0.04 0.00 0.02 0.06 -0.02 -0.01 0.02 11 1 -0.01 0.05 0.00 -0.00 0.00 -0.03 0.00 -0.15 0.00 12 1 0.00 -0.00 -0.04 -0.00 -0.02 0.06 -0.02 -0.01 -0.02 13 1 -0.00 -0.09 -0.01 -0.03 0.10 0.02 0.06 0.06 0.00 14 1 0.24 0.18 -0.26 -0.22 -0.18 0.27 -0.07 -0.12 0.23 15 1 0.24 0.34 -0.03 -0.25 -0.34 0.03 0.41 -0.21 -0.11 16 1 0.02 0.34 -0.18 -0.02 -0.33 0.20 0.01 0.01 -0.42 28 29 30 A B A Frequencies -- 1485.2587 1490.2552 1495.0683 Red. masses -- 1.0452 1.0635 1.0493 Frc consts -- 1.3584 1.3916 1.3819 IR Inten -- 0.9618 26.2301 27.6010 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.02 -0.00 -0.02 -0.00 -0.03 0.01 0.01 0.03 2 6 0.01 -0.02 -0.01 -0.00 0.02 -0.01 0.01 0.02 0.02 3 6 -0.00 -0.00 0.00 -0.00 -0.04 0.00 -0.00 -0.00 -0.01 4 6 -0.01 0.02 -0.01 -0.00 0.02 0.01 -0.01 -0.02 0.02 5 6 -0.03 0.02 -0.00 -0.02 -0.00 0.03 -0.01 -0.01 0.03 6 1 0.09 -0.14 -0.35 0.40 -0.03 -0.28 0.42 0.06 -0.12 7 1 0.36 -0.31 0.12 -0.03 -0.31 0.03 -0.20 -0.19 -0.03 8 1 0.01 0.14 0.30 0.01 0.34 -0.17 0.01 0.34 -0.32 9 1 0.03 -0.04 0.00 0.01 -0.04 0.02 0.02 0.08 0.02 10 1 -0.02 -0.03 0.02 -0.01 -0.03 0.01 -0.01 0.02 -0.02 11 1 0.00 -0.00 0.01 -0.00 0.14 0.00 0.00 -0.00 -0.01 12 1 0.02 0.03 0.02 -0.01 -0.03 -0.01 0.01 -0.02 -0.02 13 1 -0.03 0.04 0.00 0.01 -0.04 -0.02 -0.02 -0.08 0.02 14 1 -0.09 0.14 -0.35 0.40 -0.03 0.28 -0.42 -0.06 -0.12 15 1 -0.36 0.31 0.12 -0.03 -0.31 -0.03 0.20 0.19 -0.03 16 1 -0.01 -0.14 0.30 0.01 0.34 0.17 -0.01 -0.34 -0.32 31 32 33 B B A Frequencies -- 1528.7698 2794.9455 2807.4584 Red. masses -- 2.0794 1.0666 1.0710 Frc consts -- 2.8634 4.9092 4.9736 IR Inten -- 105.0276 256.9630 9.1731 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 2 6 -0.03 -0.15 -0.02 -0.05 0.01 -0.00 0.05 -0.01 -0.00 3 6 0.02 0.22 -0.00 -0.01 0.01 -0.00 0.00 -0.00 -0.00 4 6 -0.03 -0.15 0.02 -0.05 0.01 0.00 -0.05 0.01 -0.00 5 6 0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 6 1 0.20 0.11 0.09 0.00 0.01 -0.00 0.00 0.00 -0.00 7 1 -0.15 -0.02 -0.05 -0.00 -0.00 0.00 0.00 -0.00 0.00 8 1 0.02 0.18 -0.13 -0.01 0.00 -0.00 -0.02 0.00 0.00 9 1 0.11 0.38 0.01 -0.02 0.01 0.04 -0.02 0.01 0.03 10 1 -0.01 0.10 -0.03 0.69 -0.14 -0.02 0.69 -0.13 -0.02 11 1 -0.03 -0.55 0.00 0.01 0.00 0.00 0.00 0.00 0.01 12 1 -0.01 0.10 0.03 0.69 -0.14 0.02 -0.69 0.13 -0.02 13 1 0.11 0.38 -0.01 -0.02 0.01 -0.04 0.02 -0.01 0.03 14 1 0.20 0.11 -0.09 0.00 0.01 0.00 -0.00 -0.00 -0.00 15 1 -0.15 -0.02 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.00 16 1 0.02 0.18 0.13 -0.01 0.00 0.00 0.02 -0.00 0.00 34 35 36 B A A Frequencies -- 3053.4572 3053.7826 3086.0116 Red. masses -- 1.0346 1.0347 1.0852 Frc consts -- 5.6834 5.6851 6.0889 IR Inten -- 21.9011 7.0378 0.1081 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.02 0.02 0.02 -0.02 0.01 0.00 0.01 2 6 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.01 0.00 -0.06 3 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.02 4 6 -0.00 0.00 0.00 -0.00 0.00 0.00 0.01 -0.00 -0.06 5 6 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.01 -0.00 0.01 6 1 -0.10 0.29 -0.16 -0.09 0.29 -0.16 -0.02 0.04 -0.02 7 1 -0.12 0.02 0.42 -0.12 0.02 0.42 0.02 -0.00 -0.08 8 1 0.43 -0.05 -0.03 0.43 -0.05 -0.03 0.09 -0.01 -0.00 9 1 0.00 -0.00 -0.03 0.01 -0.00 -0.03 -0.14 0.04 0.66 10 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.02 11 1 -0.00 -0.00 0.00 0.00 -0.00 -0.01 -0.00 -0.00 -0.21 12 1 0.00 0.00 -0.00 -0.01 -0.00 0.00 0.02 -0.00 -0.02 13 1 0.00 -0.00 0.03 -0.01 0.00 -0.03 0.14 -0.04 0.66 14 1 -0.10 0.29 0.16 0.09 -0.29 -0.16 0.02 -0.04 -0.02 15 1 -0.12 0.02 -0.42 0.12 -0.02 0.42 -0.02 0.00 -0.08 16 1 0.43 -0.05 0.03 -0.43 0.05 -0.03 -0.09 0.01 -0.00 37 38 39 B A B Frequencies -- 3088.3903 3121.9836 3122.6393 Red. masses -- 1.0858 1.1034 1.1036 Frc consts -- 6.1017 6.3362 6.3403 IR Inten -- 7.4486 12.2450 15.1897 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.00 -0.01 0.05 -0.01 0.04 -0.05 0.01 -0.04 2 6 0.01 -0.00 0.06 0.00 -0.00 0.01 -0.00 0.00 -0.01 3 6 0.00 -0.00 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.00 4 6 0.01 -0.00 -0.06 -0.00 0.00 0.01 -0.00 0.00 0.01 5 6 -0.01 -0.00 0.01 -0.05 0.01 0.04 -0.05 0.01 0.04 6 1 -0.02 0.05 -0.03 -0.00 -0.02 0.02 0.01 -0.05 0.03 7 1 0.03 -0.00 -0.09 0.12 -0.02 -0.45 0.12 -0.02 -0.45 8 1 0.10 -0.01 -0.00 0.49 -0.05 -0.02 0.51 -0.05 -0.03 9 1 -0.14 0.05 0.67 0.02 -0.01 -0.08 0.03 -0.01 -0.13 10 1 -0.03 0.01 -0.01 0.01 -0.00 0.00 0.02 -0.00 0.00 11 1 0.01 -0.00 0.00 -0.00 0.00 0.24 -0.00 0.00 0.00 12 1 -0.03 0.01 0.01 -0.01 0.00 0.00 0.02 -0.00 -0.00 13 1 -0.14 0.05 -0.67 -0.02 0.01 -0.08 0.03 -0.01 0.13 14 1 -0.02 0.05 0.03 0.00 0.02 0.02 0.01 -0.05 -0.03 15 1 0.03 -0.00 0.09 -0.12 0.02 -0.45 0.12 -0.02 0.45 16 1 0.10 -0.01 0.00 -0.49 0.05 -0.02 0.51 -0.05 0.03 40 41 42 A B A Frequencies -- 3129.9810 3133.9318 3134.2888 Red. masses -- 1.0915 1.1032 1.1015 Frc consts -- 6.3003 6.3837 6.3755 IR Inten -- 0.0927 14.6833 10.6913 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.01 0.02 -0.04 -0.04 -0.02 0.04 0.04 2 6 -0.00 0.00 -0.01 -0.00 0.00 -0.01 0.00 -0.00 0.01 3 6 0.00 -0.00 -0.08 0.00 0.00 0.00 -0.00 -0.00 0.03 4 6 0.00 -0.00 -0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 5 6 0.02 -0.02 0.01 0.02 -0.04 0.04 0.02 -0.04 0.04 6 1 -0.06 0.18 -0.10 -0.16 0.52 -0.27 -0.15 0.49 -0.26 7 1 0.00 0.00 0.02 0.08 -0.02 -0.27 0.08 -0.02 -0.27 8 1 -0.16 0.01 0.01 -0.20 0.01 0.02 -0.17 0.01 0.02 9 1 -0.03 0.00 0.14 0.01 -0.01 -0.06 0.02 -0.01 -0.10 10 1 -0.02 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 11 1 0.00 -0.00 0.90 -0.00 0.00 -0.00 0.00 -0.00 -0.30 12 1 0.02 -0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 13 1 0.03 -0.00 0.14 0.01 -0.01 0.06 -0.02 0.01 -0.10 14 1 0.06 -0.18 -0.10 -0.16 0.52 0.27 0.15 -0.49 -0.26 15 1 -0.00 -0.00 0.02 0.08 -0.02 0.27 -0.08 0.02 -0.27 16 1 0.16 -0.01 0.01 -0.20 0.01 -0.02 0.17 -0.01 0.02 ------------------- - 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 -- 94.603400 920.199171 947.515352 X 0.215439 0.000000 0.976517 Y 0.976517 0.000000 -0.215439 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.91555 0.09413 0.09141 Rotational constants (GHZ): 19.07692 1.96125 1.90471 Zero-point vibrational energy 381422.9 (Joules/Mol) 91.16227 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 126.04 213.41 264.09 312.16 330.59 (Kelvin) 600.32 602.83 856.93 880.76 1218.35 1250.90 1348.74 1370.59 1497.75 1523.59 1538.65 1673.53 1678.52 1799.92 1806.60 1876.44 1913.49 1975.29 2005.89 2038.35 2044.57 2131.56 2136.96 2144.14 2151.07 2199.56 4021.30 4039.31 4393.24 4393.71 4440.08 4443.50 4491.84 4492.78 4503.34 4509.03 4509.54 Zero-point correction= 0.145276 (Hartree/Particle) Thermal correction to Energy= 0.155576 Thermal correction to Enthalpy= 0.156742 Thermal correction to Gibbs Free Energy= 0.106404 Sum of electronic and zero-point Energies= -196.847729 Sum of electronic and thermal Energies= -196.837429 Sum of electronic and thermal Enthalpies= -196.836263 Sum of electronic and thermal Free Energies= -196.886601 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 97.626 30.266 85.835 Electronic 0.000 0.000 0.000 Translational 1.097 2.981 39.746 Rotational 1.097 2.981 25.164 Vibrational 95.432 24.304 20.924 Vibration 1 0.738 1.968 4.126 Vibration 2 0.752 1.932 3.098 Vibration 3 0.762 1.904 2.689 Vibration 4 0.775 1.872 2.373 Vibration 5 0.780 1.859 2.266 Vibration 6 0.887 1.599 1.221 Vibration 7 0.888 1.597 1.215 Vibration 8 1.035 1.289 0.703 Vibration 9 1.051 1.259 0.668 Q Log10(Q) Ln(Q) Total Bot 0.222477D-39 -39.652715 -91.303750 Total V=0 0.306302D+15 14.486150 33.355594 Vib (Bot) 0.791589D-52 -52.101500 -119.968138 Vib (Bot) 1 0.290549D+01 0.463219 1.066601 Vib (Bot) 2 0.170045D+01 0.230565 0.530896 Vib (Bot) 3 0.136402D+01 0.134820 0.310436 Vib (Bot) 4 0.114428D+01 0.058531 0.134774 Vib (Bot) 5 0.107658D+01 0.032046 0.073790 Vib (Bot) 6 0.549962D+00 -0.259667 -0.597906 Vib (Bot) 7 0.547192D+00 -0.261860 -0.602955 Vib (Bot) 8 0.345833D+00 -0.461133 -1.061798 Vib (Bot) 9 0.332565D+00 -0.478123 -1.100919 Vib (V=0) 0.108984D+03 2.037365 4.691205 Vib (V=0) 1 0.344820D+01 0.537592 1.237851 Vib (V=0) 2 0.227244D+01 0.356493 0.820854 Vib (V=0) 3 0.195277D+01 0.290652 0.669250 Vib (V=0) 4 0.174875D+01 0.242727 0.558900 Vib (V=0) 5 0.168702D+01 0.227121 0.522966 Vib (V=0) 6 0.124328D+01 0.094567 0.217749 Vib (V=0) 7 0.124123D+01 0.093852 0.216101 Vib (V=0) 8 0.110795D+01 0.044519 0.102510 Vib (V=0) 9 0.110050D+01 0.041590 0.095764 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.398716D+08 7.600663 17.501174 Rotational 0.704892D+05 4.848123 11.163215 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000004784 0.000018579 -0.000007167 2 6 -0.000010628 0.000004932 0.000028844 3 6 0.000007028 0.000004096 -0.000004192 4 6 -0.000018814 -0.000022090 -0.000011284 5 6 0.000016956 -0.000011486 -0.000000093 6 1 0.000011740 -0.000016905 -0.000001558 7 1 0.000001776 -0.000016599 -0.000003316 8 1 0.000006023 -0.000014232 0.000000104 9 1 0.000008797 -0.000001697 -0.000000338 10 1 0.000007092 -0.000004682 -0.000004490 11 1 -0.000001103 -0.000000643 0.000000658 12 1 0.000001215 0.000009523 -0.000000464 13 1 0.000000652 0.000007203 -0.000005298 14 1 -0.000008416 0.000018842 -0.000000424 15 1 -0.000008759 0.000012529 0.000007481 16 1 -0.000008776 0.000012628 0.000001537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028844 RMS 0.000010326 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011916 RMS 0.000004868 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 --- 0.00159 0.00173 0.00343 0.00688 0.01159 Eigenvalues --- 0.01984 0.02464 0.03653 0.03728 0.04427 Eigenvalues --- 0.04434 0.04518 0.04520 0.06466 0.06887 Eigenvalues --- 0.10142 0.10320 0.11539 0.12347 0.12363 Eigenvalues --- 0.13501 0.14424 0.15351 0.16272 0.16334 Eigenvalues --- 0.18086 0.19565 0.27922 0.28229 0.29115 Eigenvalues --- 0.29670 0.33205 0.33756 0.33809 0.33904 Eigenvalues --- 0.34001 0.34007 0.34562 0.34813 0.34846 Eigenvalues --- 0.34997 0.39094 Angle between quadratic step and forces= 68.59 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00018307 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.87D-11 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88955 0.00001 0.00000 0.00010 0.00010 2.88965 R2 2.05717 0.00000 0.00000 0.00001 0.00001 2.05718 R3 2.06014 -0.00000 0.00000 -0.00001 -0.00001 2.06013 R4 2.05996 0.00000 0.00000 -0.00000 -0.00000 2.05996 R5 2.71135 0.00001 0.00000 0.00003 0.00003 2.71137 R6 2.12584 0.00000 0.00000 -0.00003 -0.00003 2.12581 R7 2.06218 -0.00001 0.00000 -0.00003 -0.00003 2.06215 R8 2.71135 0.00001 0.00000 0.00003 0.00003 2.71137 R9 2.06179 -0.00000 0.00000 -0.00000 -0.00000 2.06178 R10 2.88955 0.00001 0.00000 0.00010 0.00010 2.88965 R11 2.06218 -0.00001 0.00000 -0.00003 -0.00003 2.06215 R12 2.12584 0.00000 0.00000 -0.00003 -0.00003 2.12581 R13 2.05717 0.00000 0.00000 0.00001 0.00001 2.05718 R14 2.06014 -0.00000 0.00000 -0.00001 -0.00001 2.06013 R15 2.05996 0.00000 0.00000 -0.00000 -0.00000 2.05996 A1 1.91296 0.00001 0.00000 0.00004 0.00004 1.91300 A2 1.94640 -0.00000 0.00000 -0.00003 -0.00003 1.94637 A3 1.91622 -0.00001 0.00000 -0.00004 -0.00004 1.91618 A4 1.89639 -0.00000 0.00000 -0.00001 -0.00001 1.89638 A5 1.89299 -0.00000 0.00000 0.00001 0.00001 1.89301 A6 1.89797 0.00000 0.00000 0.00003 0.00003 1.89800 A7 2.06494 -0.00001 0.00000 -0.00012 -0.00012 2.06482 A8 1.89725 -0.00001 0.00000 -0.00012 -0.00012 1.89712 A9 2.00338 -0.00000 0.00000 -0.00004 -0.00004 2.00334 A10 1.66102 0.00001 0.00000 0.00017 0.00017 1.66118 A11 1.96462 0.00001 0.00000 0.00004 0.00004 1.96466 A12 1.82032 0.00000 0.00000 0.00014 0.00014 1.82046 A13 2.18810 0.00001 0.00000 0.00007 0.00007 2.18817 A14 2.04754 -0.00000 0.00000 -0.00003 -0.00003 2.04751 A15 2.04754 -0.00000 0.00000 -0.00003 -0.00003 2.04751 A16 2.06494 -0.00001 0.00000 -0.00012 -0.00012 2.06482 A17 1.96462 0.00001 0.00000 0.00004 0.00004 1.96466 A18 1.66102 0.00001 0.00000 0.00017 0.00017 1.66118 A19 2.00338 -0.00000 0.00000 -0.00004 -0.00004 2.00334 A20 1.89725 -0.00001 0.00000 -0.00012 -0.00012 1.89712 A21 1.82032 0.00000 0.00000 0.00014 0.00014 1.82046 A22 1.91296 0.00001 0.00000 0.00004 0.00004 1.91300 A23 1.94640 -0.00000 0.00000 -0.00003 -0.00003 1.94637 A24 1.91622 -0.00001 0.00000 -0.00004 -0.00004 1.91618 A25 1.89639 -0.00000 0.00000 -0.00001 -0.00001 1.89638 A26 1.89299 -0.00000 0.00000 0.00001 0.00001 1.89301 A27 1.89797 0.00000 0.00000 0.00003 0.00003 1.89800 D1 -2.90177 -0.00000 0.00000 -0.00031 -0.00031 -2.90208 D2 -1.03629 0.00000 0.00000 -0.00025 -0.00025 -1.03654 D3 0.99400 -0.00000 0.00000 -0.00017 -0.00017 0.99383 D4 -0.80106 -0.00000 0.00000 -0.00032 -0.00032 -0.80138 D5 1.06442 0.00000 0.00000 -0.00026 -0.00026 1.06416 D6 3.09470 0.00000 0.00000 -0.00018 -0.00018 3.09452 D7 1.30379 -0.00000 0.00000 -0.00033 -0.00033 1.30346 D8 -3.11391 -0.00000 0.00000 -0.00027 -0.00027 -3.11418 D9 -1.08362 -0.00000 0.00000 -0.00019 -0.00019 -1.08382 D10 -2.61365 0.00000 0.00000 0.00023 0.00023 -2.61342 D11 0.52794 0.00000 0.00000 0.00023 0.00023 0.52818 D12 1.67137 0.00001 0.00000 0.00032 0.00032 1.67169 D13 -1.47022 0.00001 0.00000 0.00032 0.00032 -1.46991 D14 -0.21052 -0.00000 0.00000 0.00007 0.00007 -0.21045 D15 2.93107 -0.00000 0.00000 0.00007 0.00007 2.93115 D16 -2.61365 0.00000 0.00000 0.00023 0.00023 -2.61342 D17 -0.21052 -0.00000 0.00000 0.00007 0.00007 -0.21045 D18 1.67137 0.00001 0.00000 0.00032 0.00032 1.67169 D19 0.52794 0.00000 0.00000 0.00023 0.00023 0.52818 D20 2.93107 -0.00000 0.00000 0.00007 0.00007 2.93115 D21 -1.47022 0.00001 0.00000 0.00032 0.00032 -1.46991 D22 -2.90177 -0.00000 0.00000 -0.00031 -0.00031 -2.90208 D23 -0.80106 -0.00000 0.00000 -0.00032 -0.00032 -0.80138 D24 1.30379 -0.00000 0.00000 -0.00033 -0.00033 1.30346 D25 0.99400 -0.00000 0.00000 -0.00017 -0.00017 0.99383 D26 3.09470 0.00000 0.00000 -0.00018 -0.00018 3.09452 D27 -1.08362 -0.00000 0.00000 -0.00019 -0.00019 -1.08382 D28 -1.03629 0.00000 0.00000 -0.00025 -0.00025 -1.03654 D29 1.06442 0.00000 0.00000 -0.00026 -0.00026 1.06416 D30 -3.11391 -0.00000 0.00000 -0.00027 -0.00027 -3.11418 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000537 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-1.083206D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5291 -DE/DX = 0.0 ! ! R2 R(1,14) 1.0886 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0902 -DE/DX = 0.0 ! ! R4 R(1,16) 1.0901 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4348 -DE/DX = 0.0 ! ! R6 R(2,12) 1.1249 -DE/DX = 0.0 ! ! R7 R(2,13) 1.0913 -DE/DX = 0.0 ! ! R8 R(3,4) 1.4348 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0911 -DE/DX = 0.0 ! ! R10 R(4,5) 1.5291 -DE/DX = 0.0 ! ! R11 R(4,9) 1.0913 -DE/DX = 0.0 ! ! R12 R(4,10) 1.1249 -DE/DX = 0.0 ! ! R13 R(5,6) 1.0886 -DE/DX = 0.0 ! ! R14 R(5,7) 1.0902 -DE/DX = 0.0 ! ! R15 R(5,8) 1.0901 -DE/DX = 0.0 ! ! A1 A(2,1,14) 109.6046 -DE/DX = 0.0 ! ! A2 A(2,1,15) 111.5206 -DE/DX = 0.0 ! ! A3 A(2,1,16) 109.791 -DE/DX = 0.0 ! ! A4 A(14,1,15) 108.6554 -DE/DX = 0.0 ! ! A5 A(14,1,16) 108.4605 -DE/DX = 0.0 ! ! A6 A(15,1,16) 108.7457 -DE/DX = 0.0 ! ! A7 A(1,2,3) 118.3123 -DE/DX = 0.0 ! ! A8 A(1,2,12) 108.7042 -DE/DX = 0.0 ! ! A9 A(1,2,13) 114.7849 -DE/DX = 0.0 ! ! A10 A(3,2,12) 95.1693 -DE/DX = 0.0 ! ! A11 A(3,2,13) 112.5644 -DE/DX = 0.0 ! ! A12 A(12,2,13) 104.2966 -DE/DX = 0.0 ! ! A13 A(2,3,4) 125.3689 -DE/DX = 0.0 ! ! A14 A(2,3,11) 117.3155 -DE/DX = 0.0 ! ! A15 A(4,3,11) 117.3155 -DE/DX = 0.0 ! ! A16 A(3,4,5) 118.3123 -DE/DX = 0.0 ! ! A17 A(3,4,9) 112.5644 -DE/DX = 0.0 ! ! A18 A(3,4,10) 95.1693 -DE/DX = 0.0 ! ! A19 A(5,4,9) 114.7849 -DE/DX = 0.0 ! ! A20 A(5,4,10) 108.7042 -DE/DX = 0.0 ! ! A21 A(9,4,10) 104.2966 -DE/DX = 0.0 ! ! A22 A(4,5,6) 109.6046 -DE/DX = 0.0 ! ! A23 A(4,5,7) 111.5206 -DE/DX = 0.0 ! ! A24 A(4,5,8) 109.791 -DE/DX = 0.0 ! ! A25 A(6,5,7) 108.6554 -DE/DX = 0.0 ! ! A26 A(6,5,8) 108.4605 -DE/DX = 0.0 ! ! A27 A(7,5,8) 108.7457 -DE/DX = 0.0 ! ! D1 D(14,1,2,3) -166.2592 -DE/DX = 0.0 ! ! D2 D(14,1,2,12) -59.375 -DE/DX = 0.0 ! ! D3 D(14,1,2,13) 56.952 -DE/DX = 0.0 ! ! D4 D(15,1,2,3) -45.8976 -DE/DX = 0.0 ! ! D5 D(15,1,2,12) 60.9866 -DE/DX = 0.0 ! ! D6 D(15,1,2,13) 177.3135 -DE/DX = 0.0 ! ! D7 D(16,1,2,3) 74.7018 -DE/DX = 0.0 ! ! D8 D(16,1,2,12) -178.414 -DE/DX = 0.0 ! ! D9 D(16,1,2,13) -62.087 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -149.7511 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) 30.2489 -DE/DX = 0.0 ! ! D12 D(12,2,3,4) 95.7623 -DE/DX = 0.0 ! ! D13 D(12,2,3,11) -84.2377 -DE/DX = 0.0 ! ! D14 D(13,2,3,4) -12.0618 -DE/DX = 0.0 ! ! D15 D(13,2,3,11) 167.9382 -DE/DX = 0.0 ! ! D16 D(2,3,4,5) -149.7511 -DE/DX = 0.0 ! ! D17 D(2,3,4,9) -12.0618 -DE/DX = 0.0 ! ! D18 D(2,3,4,10) 95.7623 -DE/DX = 0.0 ! ! D19 D(11,3,4,5) 30.2489 -DE/DX = 0.0 ! ! D20 D(11,3,4,9) 167.9382 -DE/DX = 0.0 ! ! D21 D(11,3,4,10) -84.2377 -DE/DX = 0.0 ! ! D22 D(3,4,5,6) -166.2592 -DE/DX = 0.0 ! ! D23 D(3,4,5,7) -45.8976 -DE/DX = 0.0 ! ! D24 D(3,4,5,8) 74.7018 -DE/DX = 0.0 ! ! D25 D(9,4,5,6) 56.952 -DE/DX = 0.0 ! ! D26 D(9,4,5,7) 177.3135 -DE/DX = 0.0 ! ! D27 D(9,4,5,8) -62.087 -DE/DX = 0.0 ! ! D28 D(10,4,5,6) -59.375 -DE/DX = 0.0 ! ! D29 D(10,4,5,7) 60.9866 -DE/DX = 0.0 ! ! D30 D(10,4,5,8) -178.414 -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 0.535847D-01 0.136199D+00 0.454310D+00 x -0.411537D-01 -0.104602D+00 -0.348916D+00 y -0.239837D-01 -0.609605D-01 -0.203342D+00 z 0.245453D-01 0.623878D-01 0.208103D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.738965D+02 0.109503D+02 0.121839D+02 aniso 0.312280D+02 0.462751D+01 0.514880D+01 xx 0.748066D+02 0.110852D+02 0.123339D+02 yx -0.136356D+01 -0.202058D+00 -0.224820D+00 yy 0.629999D+02 0.933562D+01 0.103873D+02 zx 0.137112D+02 0.203179D+01 0.226067D+01 zy -0.505566D+01 -0.749172D+00 -0.833566D+00 zz 0.838830D+02 0.124302D+02 0.138304D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00000000 0.00000000 -0.00000000 6 2.21921571 1.29332193 1.32360386 6 4.62819320 1.30612811 0.07939306 6 7.03717068 1.31893428 1.32360386 6 9.25638639 2.61225622 0.00000000 1 11.01594351 2.08032248 0.92354506 1 9.36704361 2.07780631 -1.98653112 1 9.04676726 4.65773852 0.12455185 1 6.88354482 1.71606364 3.34134570 1 7.31608807 -0.78610558 1.22263012 1 4.62819320 1.30612811 -1.98239452 1 1.94029832 3.39836180 1.22263012 1 2.37284157 0.89619257 3.34134570 1 -1.75955711 0.53193373 0.92354506 1 -0.11065722 0.53444990 -1.98653112 1 0.20961913 -2.04548230 0.12455185 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.535847D-01 0.136199D+00 0.454310D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.535847D-01 0.136199D+00 0.454310D+00 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.738965D+02 0.109503D+02 0.121839D+02 aniso 0.312280D+02 0.462751D+01 0.514880D+01 xx 0.942585D+02 0.139677D+02 0.155411D+02 yx 0.310076D+01 0.459485D+00 0.511246D+00 yy 0.615968D+02 0.912770D+01 0.101559D+02 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.658342D+02 0.975562D+01 0.108546D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\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) anti 3-pentyl carbocation C2 (H2O, 95C)\\1,1 \C,0.,0.,0.\C,0.,0.,1.529086571\C,1.2631477633,0.,2.2095706374\C,1.514 9637067,-0.5893873317,3.4932419897\C,2.5908285863,0.0376087918,4.38065 19083\H,2.8362933215,-0.6434654374,5.1936378341\H,3.4997301004,0.25035 65338,3.8175089272\H,2.2189665712,0.9679620552,4.8101269434\H,0.596969 9198,-0.8668494565,4.0139626428\H,1.9065096985,-1.5611568876,3.0835397 609\H,2.1010891259,0.4883382625,1.7097983904\H,-0.3094715124,1.0196011 948,1.8898372276\H,-0.7220872431,-0.6783497689,1.9865572548\H,-0.99614 98361,0.2435874619,-0.3652558143\H,0.7058105099,0.7282795177,-0.399917 5534\H,0.2706225411,-0.9893539418,-0.3690929109\\Version=ES64L-G16RevC .01\State=1-A\HF=-196.993005\RMSD=1.802e-09\RMSF=1.033e-05\ZeroPoint=0 .1452763\Thermal=0.1555765\ETot=-196.8374286\HTot=-196.8362632\GTot=-1 96.8866009\Dipole=-0.0411537,-0.0239837,0.0245453\DipoleDeriv=0.080378 7,0.0005684,0.0298894,-0.129045,0.1235923,-0.1348449,0.0556763,-0.0113 669,0.2069349,-0.6024068,0.2741664,-0.4551602,0.6333676,-0.1433911,0.4 943114,-0.00735,0.064076,0.0267043,0.9675577,-0.3240962,0.6011916,-0.4 357223,0.5278895,-0.6252405,0.4921192,-0.4380829,0.8171616,-0.1735248, 0.1869723,-0.334003,0.4648452,-0.4380823,0.8145059,-0.1593143,0.176593 2,-0.1074864,0.2074932,-0.0382629,0.1768444,-0.0393466,0.1100641,-0.05 85171,0.0233506,0.0371378,0.0933486,0.0621537,-0.0097424,-0.0620658,0. 0077697,0.0023635,0.087329,-0.0755341,0.0671898,-0.0411745,-0.0531737, -0.050638,0.0466249,-0.0412694,0.0868036,-0.0013524,0.1107901,0.012069 1,0.0000764,-0.0020005,0.0804399,-0.0502561,0.024744,-0.0404341,-0.104 9927,-0.0349806,-0.0575076,0.0221146,-0.0400211,-0.0622185,-0.0013369, -0.0798578,0.1711624,-0.102159,-0.0361306,0.0141429,0.0338938,0.219098 3,0.007397,0.0750113,-0.0529344,0.2160501,-0.1664755,-0.1301822,0.0460 553,-0.1098328,0.0716701,-0.0127729,0.0320233,-0.0313067,0.0887542,-0. 0098608,0.0139135,0.0212138,0.0891831,0.1144194,0.0043377,-0.1009537,- 0.1943243,0.1674202,-0.2210812,-0.1488282,0.0006282,0.0434759,0.126149 8,-0.0443978,0.0409555,-0.1302578,0.0957381,0.0103074,-0.0253821,0.067 5372,-0.0568528,-0.0748516,0.0443723,-0.0747578,0.0428565,0.1008807,0. 011384,-0.0456592,0.0047033,-0.0026863,0.00291,-0.1079235,0.0599838,-0 .0964933,0.0021869,0.0588641,0.0161416,0.0105702,0.0286093,0.0941478,0 .0517981,0.0160092,0.0569745,-0.0709981,-0.0521775,-0.0486299,-0.01495 94,-0.0434698\Polar=74.8065822,-1.3635582,62.9998795,13.7111796,-5.055 6639,83.8829849\Quadrupole=0.2686527,-1.7312218,1.462569,-0.6762047,2. 5635298,-1.2088294\PG=C02 [C2(C1H1),X(C4H10)]\NImag=0\\0.58069934,0.00 564234,0.57017100,0.00128917,-0.00220079,0.44857043,-0.07763244,-0.016 10818,0.00665396,0.54051094,-0.01579518,-0.06671344,0.00193824,0.10832 317,0.45018420,0.00150365,0.00126075,-0.17248435,0.01331430,-0.0333823 2,0.49255448,-0.00147076,0.01059472,-0.01243301,-0.22827189,-0.0508618 7,-0.08234569,0.58965043,0.00349327,-0.00912614,0.00082892,-0.04299704 ,-0.05395392,0.00745507,0.12269932,0.31622434,-0.03635834,0.00718000,- 0.02291515,-0.06553500,-0.01501004,-0.14214591,0.01410259,-0.12309957, 0.55610817,-0.00376565,-0.00126168,0.00240975,-0.00840195,0.02044200,- 0.02539459,-0.09248602,-0.01435189,-0.01199349,0.52976899,0.00030469,0 .00777104,-0.00729279,0.01593552,-0.00164621,0.01328406,-0.03248712,-0 .07266933,0.05243147,0.05082929,0.38681960,0.00129549,0.00211787,0.000 17257,-0.01167362,0.01859262,-0.00224901,-0.02058802,0.07355926,-0.259 21637,-0.04560753,-0.03716377,0.56666102,-0.00065017,0.00114094,-0.000 61587,0.00555348,-0.00918004,-0.00294750,-0.01167039,0.00861749,-0.016 96983,-0.12594815,-0.04064490,-0.02966045,0.51350951,0.00070757,-0.000 85036,0.00059804,-0.00119276,-0.00088146,0.00284324,0.01877525,0.00209 182,0.01005493,-0.03882806,-0.07802644,-0.02014437,-0.03274912,0.54824 331,-0.00066650,0.00031007,-0.00036049,0.00221225,0.00148830,-0.000494 07,-0.02403081,-0.01253159,-0.02393347,-0.03334133,-0.02334326,-0.1128 5564,-0.05338315,-0.03451956,0.53768795,-0.00022624,0.00005401,-0.0000 4734,0.00005233,0.00120116,-0.00048954,-0.00324031,-0.00239396,-0.0010 5319,-0.00609442,0.01280784,-0.01983067,-0.05968296,0.03713121,-0.0422 9739,0.06285960,-0.00012476,0.00005049,-0.00000784,-0.00011697,0.00090 203,-0.00037197,-0.00312416,-0.00083847,-0.00220055,-0.00354282,0.0080 1464,-0.01496120,0.03896149,-0.15706097,0.13083478,-0.03887860,0.16691 355,-0.00015932,0.00001561,0.00004156,-0.00010519,0.00120831,-0.000225 96,-0.00346050,-0.00208047,-0.00074501,-0.00356243,0.00937668,-0.01634 297,-0.04418530,0.12702618,-0.19588501,0.05147895,-0.13756795,0.212000 24,-0.00006401,0.00003537,-0.00000198,0.00007115,-0.00009927,-0.000498 26,0.00063241,-0.00029837,0.00209730,-0.02064585,-0.00406027,0.0108311 3,-0.23003202,-0.04203955,0.11521990,0.00791807,0.00107548,-0.00375935 ,0.25076391,-0.00003650,0.00004734,-0.00002401,0.00006177,-0.00030833, -0.00025652,0.00027978,0.00091118,0.00059135,-0.01245099,-0.00550812,0 .00710822,-0.04085459,-0.05605013,0.02574322,-0.01741727,-0.00358388,0 .00956886,0.04846950,0.05685480,0.00000316,0.00008278,-0.00002044,0.00 021573,-0.00072203,-0.00036487,-0.00097868,0.00001358,0.00169878,-0.01 967739,-0.00431651,0.01105724,0.11851878,0.02708368,-0.12286958,0.0197 8750,0.00283418,-0.01149785,-0.12487110,-0.02716291,0.12985442,0.00005 157,-0.00023608,0.00021560,-0.00102303,0.00150800,0.00049395,0.0024271 5,-0.00384232,0.00207988,0.00550773,-0.01896344,-0.01256576,-0.0801136 3,0.08165258,0.03832415,-0.00303944,0.00497204,0.00292992,-0.00827579, 0.02308197,0.00882374,0.08563017,0.00001032,-0.00019889,0.00012657,-0. 00069468,0.00088003,-0.00012763,0.00071080,-0.00023336,0.00200208,0.00 197578,-0.00909443,-0.00574138,0.08058320,-0.24208973,-0.08802441,0.00 675186,-0.01599548,-0.00796043,-0.00193453,0.00727054,0.00305489,-0.08 616383,0.25993775,0.00012693,-0.00015047,0.00015610,-0.00084668,0.0016 0466,0.00057054,0.00167151,-0.00326336,0.00170394,0.00455371,-0.015233 77,-0.01112717,0.03669949,-0.08686885,-0.08679824,-0.00858718,0.020491 43,0.01134365,0.00507621,-0.01411222,-0.00646839,-0.03636058,0.0985131 5,0.09255686,0.00028256,-0.00000081,0.00019828,0.00129579,0.00152789,- 0.00137591,0.00849875,0.00186993,-0.00343282,-0.23683269,-0.05921034,0 .10468171,-0.01502049,-0.00311972,0.00921809,0.00034114,0.00038827,-0. 00010509,-0.00134382,-0.00164597,-0.00291446,0.00090868,-0.00002880,-0 .00000670,0.25382517,-0.00029108,-0.00039574,0.00070445,-0.00093873,-0 .00043363,-0.00378634,-0.01127814,-0.01010691,0.01587761,-0.05630474,- 0.05336020,0.02871310,-0.01005494,-0.00326470,0.00578451,0.00054966,0. 00035987,-0.00000856,-0.00159747,-0.00010298,-0.00148780,0.00015512,0. 00005069,0.00034024,0.06140303,0.06072251,0.00007304,-0.00033602,0.000 07650,0.00024831,0.00141370,0.00208896,0.02817524,0.00527952,-0.016319 65,0.10068961,0.02959526,-0.11448517,-0.01621936,-0.00360498,0.0120959 4,0.00054413,0.00057003,0.00052032,-0.00330235,-0.00209427,-0.00231840 ,0.00079527,0.00015125,0.00056581,-0.11329009,-0.03570307,0.12458922,- 0.00026727,-0.00035146,0.00013304,0.00156565,-0.00232022,-0.00316023,- 0.00945503,0.01162676,0.00100511,-0.05157400,0.07237739,0.03044846,0.0 0164247,-0.02034024,-0.00979491,0.00116124,0.00046742,0.00097770,0.000 71046,0.00004531,0.00032344,-0.00179610,-0.00123153,-0.00210475,-0.011 39615,0.01847798,0.00619725,0.06919659,0.00038791,0.00015577,0.0002077 8,-0.00302036,0.00407730,0.00333307,0.01566475,-0.03297242,-0.00175485 ,0.07305909,-0.19402827,-0.06341762,0.00009078,-0.01168620,-0.00602464 ,0.00043295,0.00141620,0.00091281,-0.00000747,0.00016087,0.00015906,-0 .00168640,0.00007774,-0.00081710,-0.00270927,0.00476903,0.00181235,-0. 07942114,0.22529990,-0.00060409,-0.00240783,0.00158415,-0.00617231,0.0 0303232,-0.00425537,0.00123436,0.00938740,0.01231602,0.02036227,-0.033 89169,-0.05029916,0.00334268,-0.02178355,-0.00842716,0.00108605,0.0006 0607,0.00086290,-0.00004619,0.00075789,0.00052715,-0.00393472,-0.00134 595,-0.00176515,0.00804406,-0.01476962,-0.00430943,-0.02523888,0.06590 723,0.05648465,0.00121055,0.00055280,0.00061542,-0.01774174,-0.0194716 0,0.01175530,-0.21961760,-0.08893275,0.09585814,0.01052872,0.00134009, -0.00648702,0.00086593,0.00056004,-0.00086042,-0.00002455,0.00001098,0 .00007905,-0.00000378,0.00025585,0.00056078,0.00003956,0.00005607,0.00 010251,-0.00020117,-0.00035221,-0.00277071,-0.00012490,-0.00162540,0.0 0140974,0.22547191,0.00123821,-0.00126369,0.00201294,0.00429171,0.0145 8427,0.00019258,-0.09249861,-0.11738911,0.05130949,-0.01900613,0.00353 370,0.01328326,0.00266316,-0.00031199,0.00018318,-0.00006005,-0.000090 92,-0.00032790,0.00049570,0.00030950,0.00027527,-0.00027697,-0.0002926 7,-0.00032671,0.00217696,0.00257812,0.00354128,0.00091027,0.00348484,- 0.00287580,0.10524216,0.09140552,-0.00010975,-0.00196411,0.00260667,-0 .01082274,-0.00364899,0.00914928,0.09237386,0.05728819,-0.11776284,0.0 1942994,0.01139558,-0.00807061,0.00258948,-0.00051514,0.00199959,-0.00 025002,-0.00006061,0.00030797,-0.00072954,-0.00016085,0.00029470,-0.00 020770,-0.00022821,-0.00027329,-0.00131436,0.00446385,-0.00211416,0.00 003256,0.00186820,0.00011521,-0.09690949,-0.07095268,0.11279254,0.0021 2331,-0.00356256,-0.00010428,-0.05966147,0.07729564,0.02243648,-0.0103 9665,0.02590545,0.01100030,-0.00268787,-0.00033441,-0.00463409,0.00197 752,-0.00021049,-0.00061552,-0.00019257,-0.00016895,-0.00024752,0.0001 0839,0.00014838,0.00017245,-0.00041390,-0.00009763,-0.00043840,-0.0003 7350,0.00000451,-0.00030396,0.00105766,-0.00170036,0.00066217,0.001916 85,-0.00470808,-0.00108098,0.05968419,0.00105522,-0.00150970,-0.000785 18,0.05198978,-0.20069404,-0.05833163,0.01581631,-0.02424289,0.0036524 8,-0.00095157,0.00788491,-0.00023823,0.00089850,-0.00022692,0.00024726 ,-0.00008017,-0.00001158,-0.00008553,-0.00002641,0.00000329,0.00005605 ,-0.00010358,-0.00027103,-0.00009942,-0.00049126,-0.00111384,-0.000336 32,-0.00054552,-0.00027484,-0.00250382,0.00066609,0.00085254,0.0005622 3,-0.07369392,0.23520612,0.01123386,-0.02702426,-0.01908451,0.00846187 ,-0.04657154,-0.03554592,0.00485834,0.00265588,0.00452812,-0.00290916, 0.00227116,-0.00380945,0.00192769,-0.00023617,-0.00027795,-0.00018401, -0.00009714,-0.00019233,0.00001919,0.00005034,0.00015751,-0.00035146,- 0.00023904,-0.00034462,-0.00004602,0.00012729,-0.00044767,0.00072158,- 0.00178042,-0.00094250,0.00031539,0.00054707,0.00070575,-0.02207200,0. 06103055,0.05609084,0.00216337,0.00257847,0.00051350,-0.15798453,-0.11 257052,0.06584764,-0.02710647,-0.02065194,0.00992291,0.00223407,0.0019 7800,0.00333793,-0.00038864,-0.00030769,-0.00011459,0.00014920,0.00006 702,0.00008644,0.00017754,0.00007844,0.00005047,0.00007840,0.00006584, 0.00009426,0.00009867,0.00013872,-0.00082272,-0.00067491,0.00031141,-0 .00008107,-0.00296494,-0.00042598,-0.00354861,0.00616805,0.00574683,-0 .00175702,0.17693292,0.00277927,0.00169941,-0.00097015,-0.11651443,-0. 14632654,0.06939877,0.00739617,-0.00025637,0.00014724,0.00041676,0.000 29997,-0.00152151,0.00054150,0.00013859,-0.00020776,-0.00010610,-0.000 06887,-0.00007862,-0.00000612,0.00000484,0.00013676,-0.00008645,-0.000 04743,-0.00006950,-0.00013632,0.00021312,-0.00028428,0.00024411,-0.000 40405,-0.00014081,0.00109378,0.00284255,0.00133867,-0.01897359,-0.0180 9449,0.00796079,0.12284919,0.15845752,0.01937059,0.01971060,-0.0100520 3,0.06882519,0.07025748,-0.10036699,-0.00712601,-0.01423675,0.00943504 ,-0.00222199,0.00003173,0.00041708,0.00055676,-0.00010438,0.00021336,- 0.00001237,0.00001791,-0.00002441,0.00001499,0.00000668,-0.00005543,-0 .00013489,-0.00006861,-0.00003974,0.00042916,0.00028125,-0.00011467,0. 00059555,-0.00039560,-0.00085604,-0.00307858,0.00395366,0.00038519,-0. 00336256,-0.00269729,0.00098989,-0.07288675,-0.07553181,0.10374645,-0. 27753693,0.05641803,-0.08276452,0.00230429,-0.00046809,0.00158685,0.00 109006,0.00000597,0.00070393,0.00012076,0.00008631,0.00011090,0.000050 77,-0.00001220,0.00002141,-0.00000833,-0.00000611,-0.00000025,-0.00000 383,-0.00000162,0.00000166,-0.00001264,-0.00000878,-0.00000932,-0.0000 2465,0.00000376,-0.00001977,0.00000523,-0.00002112,-0.00005255,0.00031 218,-0.00000607,0.00014839,0.00024964,-0.00035572,-0.00005941,0.000227 46,0.00001474,-0.00049910,0.29634209,0.05726143,-0.06116489,0.02061303 ,-0.00143233,-0.00134491,-0.00081888,-0.00064185,0.00053606,-0.0011518 6,-0.00010300,0.00023721,-0.00000659,0.00002913,0.00000751,0.00003672, -0.00000252,-0.00000769,-0.00000537,-0.00000222,-0.00000459,0.00000092 ,-0.00000454,-0.00000677,-0.00000441,0.00001173,0.00002198,-0.00001384 ,-0.00000380,0.00005189,-0.00005027,0.00027571,-0.00001954,0.00013073, -0.00063597,0.00062316,0.00027975,0.00024929,0.00000575,0.00000542,-0. 06196044,0.06071098,-0.07826410,0.01993883,-0.07392711,-0.03160016,0.0 0387420,-0.01538213,0.00176474,0.00103852,-0.00644992,-0.00174639,0.00 094056,0.00037044,-0.00000091,0.00024371,-0.00019246,-0.00011211,-0.00 006842,-0.00010758,-0.00002707,-0.00001194,0.00000891,-0.00003324,-0.0 0003904,-0.00000828,0.00005837,-0.00022093,0.00005858,-0.00005888,0.00 005795,-0.00045361,0.00016406,-0.00019351,-0.00010014,-0.00019122,0.00 038510,0.00256753,0.00022160,0.00046136,0.00098813,0.08855283,-0.02103 937,0.08472033,-0.16009214,-0.11721029,0.06177148,-0.00006790,0.002357 71,0.00004779,0.00085574,0.00051506,-0.00069174,0.00018037,-0.00022934 ,-0.00004083,-0.00001853,-0.00001408,0.00003668,0.00001019,0.00000841, 0.00001504,-0.00000638,-0.00000554,-0.00000539,0.00001040,0.00000568,0 .00000749,-0.00008815,0.00007195,-0.00002372,0.00002240,0.00005507,0.0 0005931,0.00035088,-0.00003151,0.00037057,-0.00011399,-0.00010384,-0.0 0003285,0.00087825,0.00021772,-0.00052593,-0.01717523,-0.02000774,0.01 084787,0.16908314,-0.11748844,-0.16827345,0.06461131,0.00275582,0.0001 0543,-0.00109325,-0.00067524,0.00075282,-0.00038683,0.00029750,-0.0002 8386,-0.00009257,-0.00004540,-0.00000211,0.00001964,0.00001079,0.00000 407,0.00001006,0.00000194,-0.00000313,-0.00000419,0.00000950,0.0000105 6,0.00000557,-0.00005410,0.00006334,-0.00002918,0.00001245,0.00000076, 0.00012491,0.00032992,-0.00007505,0.00055937,0.00043843,0.00061382,0.0 0024463,-0.00002180,0.00114672,-0.00067256,0.00511840,0.00578518,-0.00 408136,0.12851255,0.17789208,0.05935867,0.06175045,-0.08058614,0.02274 656,0.02373226,-0.01513425,0.00178609,0.00121731,0.00163381,-0.0000826 8,-0.00078039,-0.00049856,-0.00006929,0.00008586,-0.00001647,-0.000010 77,-0.00000780,-0.00001378,-0.00001669,-0.00000631,-0.00002449,0.00001 356,0.00000909,-0.00000789,-0.00009974,-0.00008970,0.00015177,0.000035 21,-0.00010241,0.00024602,-0.00080095,-0.00008059,0.00032457,0.0001789 5,-0.00015424,0.00089865,-0.00119524,-0.00079613,-0.00579017,-0.006217 35,-0.00846853,0.00422639,-0.06751925,-0.06987049,0.09049791,-0.064825 09,0.06171438,0.02216679,-0.00056867,-0.00188878,-0.00077425,0.0005605 8,-0.00126498,-0.00073576,0.00009596,0.00027069,0.00038237,-0.00007470 ,-0.00001275,0.00007213,0.00001705,0.00001128,0.00001786,-0.00000645,- 0.00000852,-0.00001069,0.00002087,0.00000021,0.00002151,0.00002984,0.0 0001258,0.00002981,-0.00007335,0.00018955,-0.00007082,-0.00001791,-0.0 0000477,0.00002840,0.00055433,0.00017925,-0.00012599,0.00001156,0.0002 6978,0.00005593,-0.00594087,0.02696713,0.01042461,0.00617094,-0.019202 32,-0.00810705,0.06404592,0.06085575,-0.27039875,-0.08036051,-0.000342 31,0.00156922,0.00040100,-0.00037009,0.00127270,0.00035704,-0.00021955 ,0.00005579,-0.00008709,0.00000281,-0.00003023,0.00000355,-0.00000082, -0.00000299,-0.00000369,-0.00000631,-0.00000120,-0.00000374,-0.0000156 0,0.00000247,-0.00000924,0.00001878,-0.00000066,0.00003856,0.00005221, -0.00012854,-0.00004648,-0.00000153,-0.00014808,-0.00007623,0.00029354 ,0.00125550,0.00078111,-0.00008530,0.00038927,-0.00055775,0.00119294,- 0.00543133,-0.00128565,0.00585820,-0.01773719,-0.00643838,-0.06723273, 0.28933402,0.02190756,-0.07828349,-0.07377775,0.00407754,-0.02780718,- 0.01571442,0.00499598,-0.00351191,0.00206444,-0.00090830,0.00269567,0. 00027578,0.00041678,-0.00015863,0.00011371,-0.00002201,-0.00001093,-0. 00004175,-0.00000620,0.00000248,0.00002073,-0.00008774,-0.00008234,-0. 00006413,-0.00004447,-0.00022629,-0.00003794,-0.00011226,0.00003418,-0 .00082766,0.00004676,-0.00054153,-0.00036041,-0.00139982,-0.00070202,- 0.00529334,0.00033124,0.00015697,0.00112435,-0.00150370,0.01049256,0.0 0368092,-0.00431652,0.01065493,0.00409262,-0.02337485,0.08728751,0.084 74485\\0.00000478,-0.00001858,0.00000717,0.00001063,-0.00000493,-0.000 02884,-0.00000703,-0.00000410,0.00000419,0.00001881,0.00002209,0.00001 128,-0.00001696,0.00001149,0.00000009,-0.00001174,0.00001690,0.0000015 6,-0.00000178,0.00001660,0.00000332,-0.00000602,0.00001423,-0.00000010 ,-0.00000880,0.00000170,0.00000034,-0.00000709,0.00000468,0.00000449,0 .00000110,0.00000064,-0.00000066,-0.00000122,-0.00000952,0.00000046,-0 .00000065,-0.00000720,0.00000530,0.00000842,-0.00001884,0.00000042,0.0 0000876,-0.00001253,-0.00000748,0.00000878,-0.00001263,-0.00000154\\\@ The archive entry for this job was punched. TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 11 minutes 48.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 45.3 seconds. File lengths (MBytes): RWF= 71 Int= 0 D2E= 0 Chk= 9 Scr= 1 Normal termination of Gaussian 16 at Thu May 22 21:15:57 2025.