Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/556903/Gau-10271.inp" -scrdir="/scratch/webmo-13362/556903/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 10272. 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 18-Jan-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- C5H12O isoamyl alcohol ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 O 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 4 B6 3 A5 2 D4 0 H 4 B7 3 A6 2 D5 0 H 3 B8 2 A7 1 D6 0 H 3 B9 2 A8 1 D7 0 C 2 B10 1 A9 3 D8 0 H 11 B11 2 A10 1 D9 0 H 11 B12 2 A11 1 D10 0 H 11 B13 2 A12 1 D11 0 H 2 B14 1 A13 3 D12 0 H 1 B15 2 A14 3 D13 0 H 1 B16 2 A15 3 D14 0 H 1 B17 2 A16 3 D15 0 Variables: B1 1.54 B2 1.54 B3 1.54 B4 1.5 B5 1.05 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.54 B11 1.09 B12 1.09 B13 1.09 B14 1.09 B15 1.09 B16 1.09 B17 1.09 A1 109.47122 A2 109.47122 A3 109.47122 A4 109.47122 A5 109.47122 A6 109.47122 A7 109.47122 A8 109.47122 A9 109.47122 A10 109.47122 A11 109.47122 A12 109.47122 A13 109.47122 A14 109.47122 A15 109.47122 A16 109.47122 D1 180. D2 180. D3 180. D4 -60. D5 60. D6 -60. D7 60. D8 120. D9 180. D10 -60. D11 60. D12 -120. D13 180. D14 -60. D15 60. 16 tetrahedral angles replaced. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,16) 1.09 estimate D2E/DX2 ! ! R3 R(1,17) 1.09 estimate D2E/DX2 ! ! R4 R(1,18) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.54 estimate D2E/DX2 ! ! R6 R(2,11) 1.54 estimate D2E/DX2 ! ! R7 R(2,15) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,9) 1.09 estimate D2E/DX2 ! ! R10 R(3,10) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.5 estimate D2E/DX2 ! ! R12 R(4,7) 1.09 estimate D2E/DX2 ! ! R13 R(4,8) 1.09 estimate D2E/DX2 ! ! R14 R(5,6) 1.05 estimate D2E/DX2 ! ! R15 R(11,12) 1.09 estimate D2E/DX2 ! ! R16 R(11,13) 1.09 estimate D2E/DX2 ! ! R17 R(11,14) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,16) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,17) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,18) 109.4712 estimate D2E/DX2 ! ! A4 A(16,1,17) 109.4712 estimate D2E/DX2 ! ! A5 A(16,1,18) 109.4712 estimate D2E/DX2 ! ! A6 A(17,1,18) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,11) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,11) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.4712 estimate D2E/DX2 ! ! A12 A(11,2,15) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,9) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,10) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,9) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,10) 109.4712 estimate D2E/DX2 ! ! A18 A(9,3,10) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,7) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,8) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,8) 109.4712 estimate D2E/DX2 ! ! A24 A(7,4,8) 109.4712 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A26 A(2,11,12) 109.4712 estimate D2E/DX2 ! ! A27 A(2,11,13) 109.4712 estimate D2E/DX2 ! ! A28 A(2,11,14) 109.4712 estimate D2E/DX2 ! ! A29 A(12,11,13) 109.4712 estimate D2E/DX2 ! ! A30 A(12,11,14) 109.4712 estimate D2E/DX2 ! ! A31 A(13,11,14) 109.4712 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(16,1,2,11) -60.0 estimate D2E/DX2 ! ! D3 D(16,1,2,15) 60.0 estimate D2E/DX2 ! ! D4 D(17,1,2,3) -60.0 estimate D2E/DX2 ! ! D5 D(17,1,2,11) 60.0 estimate D2E/DX2 ! ! D6 D(17,1,2,15) -180.0 estimate D2E/DX2 ! ! D7 D(18,1,2,3) 60.0 estimate D2E/DX2 ! ! D8 D(18,1,2,11) 180.0 estimate D2E/DX2 ! ! D9 D(18,1,2,15) -60.0 estimate D2E/DX2 ! ! D10 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D11 D(1,2,3,9) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,10) 60.0 estimate D2E/DX2 ! ! D13 D(11,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(11,2,3,9) 180.0 estimate D2E/DX2 ! ! D15 D(11,2,3,10) -60.0 estimate D2E/DX2 ! ! D16 D(15,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(15,2,3,9) 60.0 estimate D2E/DX2 ! ! D18 D(15,2,3,10) 180.0 estimate D2E/DX2 ! ! D19 D(1,2,11,12) 180.0 estimate D2E/DX2 ! ! D20 D(1,2,11,13) -60.0 estimate D2E/DX2 ! ! D21 D(1,2,11,14) 60.0 estimate D2E/DX2 ! ! D22 D(3,2,11,12) -60.0 estimate D2E/DX2 ! ! D23 D(3,2,11,13) 60.0 estimate D2E/DX2 ! ! D24 D(3,2,11,14) 180.0 estimate D2E/DX2 ! ! D25 D(15,2,11,12) 60.0 estimate D2E/DX2 ! ! D26 D(15,2,11,13) 180.0 estimate D2E/DX2 ! ! D27 D(15,2,11,14) -60.0 estimate D2E/DX2 ! ! D28 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D29 D(2,3,4,7) -60.0 estimate D2E/DX2 ! ! D30 D(2,3,4,8) 60.0 estimate D2E/DX2 ! ! D31 D(9,3,4,5) 60.0 estimate D2E/DX2 ! ! D32 D(9,3,4,7) 180.0 estimate D2E/DX2 ! ! D33 D(9,3,4,8) -60.0 estimate D2E/DX2 ! ! D34 D(10,3,4,5) -60.0 estimate D2E/DX2 ! ! D35 D(10,3,4,7) 60.0 estimate D2E/DX2 ! ! D36 D(10,3,4,8) 180.0 estimate D2E/DX2 ! ! D37 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D38 D(7,4,5,6) 60.0 estimate D2E/DX2 ! ! D39 D(8,4,5,6) -60.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 97 maximum allowed number of steps= 108. 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 1.540000 3 6 0 1.451926 0.000000 2.053333 4 6 0 1.451926 0.000000 3.593333 5 8 0 2.866139 0.000000 4.093333 6 1 0 2.866139 0.000000 5.143333 7 1 0 0.938095 0.889981 3.956667 8 1 0 0.938095 -0.889981 3.956667 9 1 0 1.965757 -0.889981 1.690000 10 1 0 1.965757 0.889981 1.690000 11 6 0 -0.725963 1.257405 2.053333 12 1 0 -0.725963 1.257405 3.143333 13 1 0 -0.212132 2.147386 1.690000 14 1 0 -1.753625 1.257405 1.690000 15 1 0 -0.513831 -0.889981 1.903333 16 1 0 -1.027662 0.000000 -0.363333 17 1 0 0.513831 0.889981 -0.363333 18 1 0 0.513831 -0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 3.875582 2.514809 1.540000 0.000000 5 O 4.997012 3.838524 2.482257 1.500000 0.000000 6 H 5.888008 4.604212 3.398250 2.098214 1.050000 7 H 4.162607 2.740870 2.163046 1.090000 2.127933 8 H 4.162607 2.740870 2.163046 1.090000 2.127933 9 H 2.740870 2.163046 1.090000 2.163046 2.716389 10 H 2.740870 2.163046 1.090000 2.163046 2.716389 11 C 2.514809 1.540000 2.514809 2.948875 4.318086 12 H 3.462461 2.163046 2.740870 2.554754 3.922597 13 H 2.740870 2.163046 2.740870 3.317082 4.456796 14 H 2.740870 2.163046 3.462461 3.934374 5.357173 15 H 2.163046 1.090000 2.163046 2.740870 4.124605 16 H 1.090000 2.163046 3.462461 4.669429 5.918071 17 H 1.090000 2.163046 2.740870 4.162607 5.117353 18 H 1.090000 2.163046 2.740870 4.162607 5.117353 6 7 8 9 10 6 H 0.000000 7 H 2.432612 0.000000 8 H 2.432612 1.779963 0.000000 9 H 3.678079 3.059760 2.488748 0.000000 10 H 3.678079 2.488748 3.059760 1.779963 0.000000 11 C 4.902282 2.554754 3.317082 3.462461 2.740870 12 H 4.299333 1.888280 2.835819 3.737486 3.080996 13 H 5.100248 2.835819 3.960606 3.737486 2.514809 14 H 5.903287 3.538097 4.122426 4.294772 3.737486 15 H 4.765907 3.080996 2.514809 2.488748 3.059760 16 H 6.744262 4.828941 4.828941 3.737486 3.737486 17 H 6.053825 4.340783 4.691553 3.080996 2.514809 18 H 6.053825 4.691553 4.340783 2.514809 3.080996 11 12 13 14 15 11 C 0.000000 12 H 1.090000 0.000000 13 H 1.090000 1.779963 0.000000 14 H 1.090000 1.779963 1.779963 0.000000 15 H 2.163046 2.488748 3.059760 2.488748 0.000000 16 H 2.740870 3.737486 3.080996 2.514809 2.488748 17 H 2.740870 3.737486 2.514809 3.080996 3.059760 18 H 3.462461 4.294772 3.737486 3.737486 2.488748 16 17 18 16 H 0.000000 17 H 1.779963 0.000000 18 H 1.779963 1.779963 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.221575 -0.902073 -0.061997 2 6 0 -1.042979 -0.011902 0.374018 3 6 0 0.275058 -0.612949 -0.148591 4 6 0 1.453654 0.277222 0.287424 5 8 0 2.737456 -0.308213 -0.221611 6 1 0 3.541044 0.298722 0.075672 7 1 0 1.323447 1.278864 -0.122282 8 1 0 1.485164 0.331051 1.375638 9 1 0 0.405264 -1.614591 0.261115 10 1 0 0.243548 -0.666778 -1.236805 11 6 0 -1.226940 1.403262 -0.204833 12 1 0 -0.392740 2.033317 0.103775 13 1 0 -1.258451 1.349432 -1.293047 14 1 0 -2.159837 1.828677 0.165065 15 1 0 -1.011469 0.041927 1.462232 16 1 0 -3.154471 -0.476657 0.307902 17 1 0 -2.253085 -0.955903 -1.150211 18 1 0 -2.091368 -1.903715 0.347710 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9632409 1.7228948 1.4886592 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 253.0780808749 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.50D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.960857004 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13712 -10.22544 -10.18699 -10.17531 -10.17061 Alpha occ. eigenvalues -- -10.16982 -0.96713 -0.80974 -0.71808 -0.68215 Alpha occ. eigenvalues -- -0.61350 -0.55828 -0.48342 -0.46855 -0.44367 Alpha occ. eigenvalues -- -0.42365 -0.41140 -0.38675 -0.36946 -0.36401 Alpha occ. eigenvalues -- -0.33443 -0.32727 -0.31871 -0.30571 -0.25562 Alpha virt. eigenvalues -- 0.05954 0.08549 0.12160 0.12813 0.14606 Alpha virt. eigenvalues -- 0.15616 0.16355 0.16988 0.17780 0.19613 Alpha virt. eigenvalues -- 0.19620 0.21835 0.23518 0.24575 0.25181 Alpha virt. eigenvalues -- 0.26986 0.28163 0.49938 0.51923 0.52310 Alpha virt. eigenvalues -- 0.54417 0.55366 0.60156 0.63051 0.64310 Alpha virt. eigenvalues -- 0.67092 0.71635 0.72413 0.73617 0.75322 Alpha virt. eigenvalues -- 0.79625 0.83257 0.86190 0.87935 0.88977 Alpha virt. eigenvalues -- 0.90433 0.91058 0.92241 0.93070 0.94400 Alpha virt. eigenvalues -- 0.95844 0.96437 0.97624 0.99005 1.00578 Alpha virt. eigenvalues -- 1.04410 1.13138 1.25235 1.29931 1.39435 Alpha virt. eigenvalues -- 1.41726 1.45997 1.47636 1.55645 1.62709 Alpha virt. eigenvalues -- 1.69849 1.75639 1.78142 1.80048 1.83662 Alpha virt. eigenvalues -- 1.87657 1.89831 1.94209 1.97901 1.99932 Alpha virt. eigenvalues -- 2.02266 2.06987 2.09937 2.13924 2.19654 Alpha virt. eigenvalues -- 2.24742 2.26253 2.29383 2.32717 2.36075 Alpha virt. eigenvalues -- 2.38346 2.45919 2.50803 2.52176 2.62268 Alpha virt. eigenvalues -- 2.70188 2.78351 2.89754 3.72541 4.15763 Alpha virt. eigenvalues -- 4.27739 4.29631 4.42588 4.59120 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.094423 0.383335 -0.047910 0.004090 -0.000032 0.000002 2 C 0.383335 4.887530 0.362591 -0.034653 0.002022 -0.000229 3 C -0.047910 0.362591 5.060083 0.373415 -0.037070 0.004967 4 C 0.004090 -0.034653 0.373415 4.844074 0.220176 -0.015951 5 O -0.000032 0.002022 -0.037070 0.220176 8.299050 0.211658 6 H 0.000002 -0.000229 0.004967 -0.015951 0.211658 0.438368 7 H -0.000066 -0.005906 -0.041096 0.367132 -0.031976 -0.003159 8 H 0.000001 0.000333 -0.044345 0.360035 -0.034054 -0.003403 9 H -0.004598 -0.033676 0.366741 -0.033257 0.002659 -0.000095 10 H -0.005174 -0.032588 0.364798 -0.035395 0.002804 -0.000108 11 C -0.056077 0.377667 -0.052282 -0.009024 0.000075 0.000017 12 H 0.005413 -0.033916 -0.007069 -0.000935 -0.000091 0.000002 13 H -0.006060 -0.035552 -0.005578 -0.000843 -0.000011 -0.000000 14 H -0.004159 -0.031798 0.005365 0.000395 -0.000001 -0.000000 15 H -0.043060 0.378756 -0.045408 -0.005530 -0.000023 0.000001 16 H 0.369417 -0.031579 0.004958 -0.000164 0.000000 -0.000000 17 H 0.375394 -0.034004 -0.006568 0.000045 -0.000000 0.000000 18 H 0.370634 -0.031948 -0.003920 0.000007 -0.000000 0.000000 7 8 9 10 11 12 1 C -0.000066 0.000001 -0.004598 -0.005174 -0.056077 0.005413 2 C -0.005906 0.000333 -0.033676 -0.032588 0.377667 -0.033916 3 C -0.041096 -0.044345 0.366741 0.364798 -0.052282 -0.007069 4 C 0.367132 0.360035 -0.033257 -0.035395 -0.009024 -0.000935 5 O -0.031976 -0.034054 0.002659 0.002804 0.000075 -0.000091 6 H -0.003159 -0.003403 -0.000095 -0.000108 0.000017 0.000002 7 H 0.632115 -0.055521 0.006086 -0.007171 0.001265 0.005543 8 H -0.055521 0.646373 -0.007332 0.006443 -0.001203 0.000723 9 H 0.006086 -0.007332 0.588111 -0.034982 0.005951 -0.000047 10 H -0.007171 0.006443 -0.034982 0.590076 -0.008749 0.000040 11 C 0.001265 -0.001203 0.005951 -0.008749 5.127460 0.370539 12 H 0.005543 0.000723 -0.000047 0.000040 0.370539 0.576504 13 H 0.000710 0.000136 0.000001 0.006004 0.375042 -0.031337 14 H 0.000021 -0.000096 -0.000167 -0.000077 0.367840 -0.026428 15 H -0.000358 0.006522 -0.004091 0.006209 -0.047536 -0.002829 16 H 0.000005 0.000005 -0.000029 -0.000008 -0.003910 -0.000034 17 H 0.000007 0.000008 -0.000302 0.005288 -0.006564 -0.000004 18 H 0.000002 -0.000009 0.004821 -0.000340 0.005697 -0.000224 13 14 15 16 17 18 1 C -0.006060 -0.004159 -0.043060 0.369417 0.375394 0.370634 2 C -0.035552 -0.031798 0.378756 -0.031579 -0.034004 -0.031948 3 C -0.005578 0.005365 -0.045408 0.004958 -0.006568 -0.003920 4 C -0.000843 0.000395 -0.005530 -0.000164 0.000045 0.000007 5 O -0.000011 -0.000001 -0.000023 0.000000 -0.000000 -0.000000 6 H -0.000000 -0.000000 0.000001 -0.000000 0.000000 0.000000 7 H 0.000710 0.000021 -0.000358 0.000005 0.000007 0.000002 8 H 0.000136 -0.000096 0.006522 0.000005 0.000008 -0.000009 9 H 0.000001 -0.000167 -0.004091 -0.000029 -0.000302 0.004821 10 H 0.006004 -0.000077 0.006209 -0.000008 0.005288 -0.000340 11 C 0.375042 0.367840 -0.047536 -0.003910 -0.006564 0.005697 12 H -0.031337 -0.026428 -0.002829 -0.000034 -0.000004 -0.000224 13 H 0.571980 -0.029537 0.005838 -0.000227 0.005672 -0.000007 14 H -0.029537 0.577372 -0.003398 0.004559 -0.000247 -0.000052 15 H 0.005838 -0.003398 0.631563 -0.003062 0.005700 -0.003089 16 H -0.000227 0.004559 -0.003062 0.578972 -0.030147 -0.028539 17 H 0.005672 -0.000247 0.005700 -0.030147 0.573435 -0.029597 18 H -0.000007 -0.000052 -0.003089 -0.028539 -0.029597 0.574541 Mulliken charges: 1 1 C -0.435572 2 C -0.086385 3 C -0.251672 4 C -0.033615 5 O -0.635184 6 H 0.367930 7 H 0.132367 8 H 0.125385 9 H 0.144206 10 H 0.142929 11 C -0.446208 12 H 0.144150 13 H 0.143768 14 H 0.140410 15 H 0.123795 16 H 0.139784 17 H 0.141886 18 H 0.142025 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011877 2 C 0.037410 3 C 0.035463 4 C 0.224137 5 O -0.267254 11 C -0.017879 Electronic spatial extent (au): = 844.8069 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3556 Y= 1.3500 Z= 0.9431 Tot= 1.6847 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.3990 YY= -40.2866 ZZ= -39.5290 XY= 4.4633 XZ= 2.4509 YZ= -0.1536 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0059 YY= -0.8818 ZZ= -0.1241 XY= 4.4633 XZ= 2.4509 YZ= -0.1536 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 31.1703 YYY= -2.3693 ZZZ= -0.9069 XYY= 4.6174 XXY= 15.4424 XXZ= 8.0366 XZZ= 2.6019 YZZ= -0.4569 YYZ= 0.8472 XYZ= -0.4337 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -663.9762 YYYY= -232.2210 ZZZZ= -86.6881 XXXY= 35.8290 XXXZ= 14.6371 YYYX= 1.6069 YYYZ= -0.8053 ZZZX= 1.1524 ZZZY= 0.4232 XXYY= -171.2900 XXZZ= -146.4762 YYZZ= -54.1968 XXYZ= 0.5573 YYXZ= -1.9866 ZZXY= -0.1965 N-N= 2.530780808749D+02 E-N=-1.140336832281D+03 KE= 2.702504118762D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002666222 -0.005581714 0.013443065 2 6 0.008459837 0.017018502 -0.009230649 3 6 -0.007972084 -0.005377317 0.019230594 4 6 0.040558362 0.000397558 0.006480144 5 8 -0.024929141 -0.000330645 0.037823871 6 1 -0.006819800 0.000104198 -0.058558671 7 1 0.001620752 0.000880528 0.004664117 8 1 -0.003505242 -0.003782267 0.003000351 9 1 0.005324913 -0.001604695 -0.001069694 10 1 0.004223356 0.002064515 -0.001809777 11 6 -0.001406268 -0.014011467 -0.001803534 12 1 -0.006297506 0.005609785 0.000584877 13 1 0.000097976 0.005098183 0.000146162 14 1 -0.004268056 0.003883832 0.000469650 15 1 -0.002652106 -0.004775414 0.001757460 16 1 -0.002278318 0.000049990 -0.005375246 17 1 0.001272852 0.002236684 -0.004167280 18 1 0.001236695 -0.001880254 -0.005585439 ------------------------------------------------------------------- Cartesian Forces: Max 0.058558671 RMS 0.012852931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.058557905 RMS 0.009110739 Search for a local minimum. Step number 1 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00369 Eigenvalues --- 0.03840 0.03921 0.04607 0.04607 0.04896 Eigenvalues --- 0.05007 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.05774 0.07655 0.10955 0.11701 0.13589 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.16074 0.21948 Eigenvalues --- 0.22065 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.32377 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.39877 RFO step: Lambda=-2.53836643D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.14096869 RMS(Int)= 0.00556446 Iteration 2 RMS(Cart)= 0.00853064 RMS(Int)= 0.00053654 Iteration 3 RMS(Cart)= 0.00002644 RMS(Int)= 0.00053619 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00053619 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00169 0.00000 0.00543 0.00543 2.91561 R2 2.05980 0.00394 0.00000 0.01055 0.01055 2.07035 R3 2.05980 0.00382 0.00000 0.01022 0.01022 2.07002 R4 2.05980 0.00398 0.00000 0.01066 0.01066 2.07046 R5 2.91018 0.01127 0.00000 0.03628 0.03628 2.94646 R6 2.91018 0.00587 0.00000 0.01889 0.01889 2.92907 R7 2.05980 0.00574 0.00000 0.01535 0.01535 2.07516 R8 2.91018 -0.00659 0.00000 -0.02121 -0.02121 2.88897 R9 2.05980 0.00418 0.00000 0.01118 0.01118 2.07098 R10 2.05980 0.00428 0.00000 0.01146 0.01146 2.07126 R11 2.83459 -0.03685 0.00000 -0.10553 -0.10553 2.72906 R12 2.05980 0.00151 0.00000 0.00404 0.00404 2.06385 R13 2.05980 0.00574 0.00000 0.01537 0.01537 2.07517 R14 1.98421 -0.05856 0.00000 -0.13806 -0.13806 1.84615 R15 2.05980 0.00058 0.00000 0.00156 0.00156 2.06137 R16 2.05980 0.00416 0.00000 0.01113 0.01113 2.07094 R17 2.05980 0.00387 0.00000 0.01036 0.01036 2.07016 A1 1.91063 0.00472 0.00000 0.02588 0.02557 1.93621 A2 1.91063 0.00246 0.00000 0.01222 0.01207 1.92270 A3 1.91063 0.00508 0.00000 0.02800 0.02768 1.93831 A4 1.91063 -0.00381 0.00000 -0.02171 -0.02185 1.88879 A5 1.91063 -0.00452 0.00000 -0.02230 -0.02274 1.88790 A6 1.91063 -0.00393 0.00000 -0.02209 -0.02225 1.88839 A7 1.91063 -0.00432 0.00000 -0.01229 -0.01327 1.89737 A8 1.91063 -0.00426 0.00000 -0.01116 -0.01204 1.89860 A9 1.91063 0.00146 0.00000 -0.02781 -0.02854 1.88209 A10 1.91063 0.01292 0.00000 0.09076 0.09089 2.00152 A11 1.91063 -0.00305 0.00000 -0.02177 -0.02228 1.88835 A12 1.91063 -0.00275 0.00000 -0.01771 -0.01804 1.89259 A13 1.91063 0.02461 0.00000 0.11204 0.11131 2.02194 A14 1.91063 -0.00604 0.00000 -0.02222 -0.02081 1.88982 A15 1.91063 -0.00566 0.00000 -0.00263 -0.00444 1.90620 A16 1.91063 -0.00938 0.00000 -0.05063 -0.05062 1.86002 A17 1.91063 -0.00586 0.00000 -0.00895 -0.01154 1.89910 A18 1.91063 0.00234 0.00000 -0.02762 -0.02877 1.88186 A19 1.91063 -0.01053 0.00000 -0.04483 -0.04463 1.86600 A20 1.91063 0.00698 0.00000 0.04104 0.04077 1.95140 A21 1.91063 0.00272 0.00000 0.01276 0.01233 1.92297 A22 1.91063 0.00048 0.00000 -0.00810 -0.00754 1.90309 A23 1.91063 0.00285 0.00000 0.00385 0.00388 1.91451 A24 1.91063 -0.00249 0.00000 -0.00471 -0.00531 1.90533 A25 1.91063 -0.01353 0.00000 -0.07300 -0.07300 1.83763 A26 1.91063 0.01049 0.00000 0.05955 0.05888 1.96951 A27 1.91063 0.00173 0.00000 0.00944 0.00906 1.91969 A28 1.91063 0.00348 0.00000 0.01573 0.01543 1.92606 A29 1.91063 -0.00498 0.00000 -0.02074 -0.02145 1.88919 A30 1.91063 -0.00702 0.00000 -0.03808 -0.03865 1.87198 A31 1.91063 -0.00371 0.00000 -0.02589 -0.02586 1.88478 D1 3.14159 -0.00513 0.00000 -0.04713 -0.04672 3.09487 D2 -1.04720 0.00545 0.00000 0.04966 0.04940 -0.99780 D3 1.04720 0.00036 0.00000 0.00409 0.00418 1.05138 D4 -1.04720 -0.00540 0.00000 -0.05039 -0.05007 -1.09726 D5 1.04720 0.00518 0.00000 0.04640 0.04605 1.09325 D6 3.14159 0.00009 0.00000 0.00083 0.00083 -3.14076 D7 1.04720 -0.00560 0.00000 -0.05281 -0.05256 0.99464 D8 3.14159 0.00498 0.00000 0.04397 0.04356 -3.09803 D9 -1.04720 -0.00011 0.00000 -0.00159 -0.00166 -1.04885 D10 3.14159 0.00353 0.00000 0.08986 0.09024 -3.05136 D11 -1.04720 0.00341 0.00000 0.08286 0.08306 -0.96413 D12 1.04720 -0.00090 0.00000 0.03381 0.03351 1.08071 D13 1.04720 0.00347 0.00000 0.05548 0.05555 1.10275 D14 3.14159 0.00335 0.00000 0.04848 0.04838 -3.09321 D15 -1.04720 -0.00095 0.00000 -0.00056 -0.00117 -1.04837 D16 -1.04720 0.00080 0.00000 0.03493 0.03533 -1.01186 D17 1.04720 0.00068 0.00000 0.02793 0.02816 1.07536 D18 3.14159 -0.00363 0.00000 -0.02111 -0.02139 3.12020 D19 3.14159 -0.00200 0.00000 -0.05878 -0.05897 3.08262 D20 -1.04720 -0.00061 0.00000 -0.04193 -0.04190 -1.08910 D21 1.04720 -0.00196 0.00000 -0.05823 -0.05856 0.98864 D22 -1.04720 -0.00198 0.00000 -0.02509 -0.02496 -1.07216 D23 1.04720 -0.00059 0.00000 -0.00825 -0.00789 1.03931 D24 3.14159 -0.00194 0.00000 -0.02455 -0.02454 3.11705 D25 1.04720 0.00051 0.00000 -0.00703 -0.00706 1.04013 D26 3.14159 0.00190 0.00000 0.00982 0.01001 -3.13158 D27 -1.04720 0.00055 0.00000 -0.00649 -0.00665 -1.05385 D28 3.14159 -0.00149 0.00000 -0.04301 -0.04349 3.09810 D29 -1.04720 -0.00308 0.00000 -0.05525 -0.05624 -1.10344 D30 1.04720 -0.00019 0.00000 -0.02808 -0.02855 1.01865 D31 1.04720 -0.00341 0.00000 -0.05341 -0.05249 0.99471 D32 3.14159 -0.00500 0.00000 -0.06565 -0.06524 3.07635 D33 -1.04720 -0.00212 0.00000 -0.03848 -0.03754 -1.08474 D34 -1.04720 0.00306 0.00000 0.01690 0.01695 -1.03025 D35 1.04720 0.00147 0.00000 0.00466 0.00420 1.05139 D36 3.14159 0.00436 0.00000 0.03183 0.03189 -3.10970 D37 3.14159 0.00119 0.00000 0.00684 0.00696 -3.13463 D38 1.04720 -0.00120 0.00000 -0.01101 -0.01125 1.03595 D39 -1.04720 -0.00018 0.00000 -0.00263 -0.00252 -1.04972 Item Value Threshold Converged? Maximum Force 0.058558 0.000450 NO RMS Force 0.009111 0.000300 NO Maximum Displacement 0.523669 0.001800 NO RMS Displacement 0.137629 0.001200 NO Predicted change in Energy=-1.450755D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.044891 -0.012995 0.032461 2 6 0 -0.028182 0.058644 1.571936 3 6 0 1.422297 0.031680 2.143327 4 6 0 1.537626 -0.028422 3.666560 5 8 0 2.945573 -0.105198 3.978618 6 1 0 2.991337 -0.148926 4.953508 7 1 0 1.115547 0.860255 4.140767 8 1 0 1.024354 -0.920113 4.050402 9 1 0 1.927719 -0.860334 1.756165 10 1 0 1.968808 0.910356 1.781924 11 6 0 -0.859389 1.303381 1.974700 12 1 0 -1.003077 1.385915 3.052869 13 1 0 -0.362625 2.215101 1.624027 14 1 0 -1.853617 1.262205 1.516560 15 1 0 -0.552882 -0.838739 1.925877 16 1 0 -0.958610 -0.044144 -0.406072 17 1 0 0.563981 0.867149 -0.362263 18 1 0 0.588568 -0.906195 -0.294701 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542872 0.000000 3 C 2.520912 1.559200 0.000000 4 C 3.928762 2.616636 1.528775 0.000000 5 O 4.898430 3.829123 2.389016 1.444157 0.000000 6 H 5.737310 4.538239 3.223604 1.945259 0.976942 7 H 4.334402 2.923968 2.184124 1.092140 2.075424 8 H 4.233918 2.865064 2.168226 1.098133 2.088139 9 H 2.689643 2.168872 1.095917 2.119872 2.558429 10 H 2.759466 2.181164 1.096064 2.149203 2.609767 11 C 2.514529 1.549998 2.617584 3.222075 4.525209 12 H 3.489706 2.214775 2.922953 2.971891 4.321141 13 H 2.768313 2.182858 2.867568 3.579985 4.676757 14 H 2.726356 2.187199 3.555087 4.217671 5.564508 15 H 2.150397 1.098125 2.169388 2.838452 4.122016 16 H 1.095581 2.188328 3.489113 4.776796 5.871277 17 H 1.095406 2.178409 2.777174 4.240454 5.045859 18 H 1.095640 2.189892 2.742024 4.166867 4.945536 6 7 8 9 10 6 H 0.000000 7 H 2.279821 0.000000 8 H 2.297684 1.784991 0.000000 9 H 3.443891 3.050635 2.466408 0.000000 10 H 3.496654 2.508925 3.064083 1.771353 0.000000 11 C 5.080412 2.964553 3.577842 3.535164 2.861875 12 H 4.682255 2.438936 3.228516 3.913647 3.267041 13 H 5.284234 3.217853 4.200068 3.836852 2.676354 14 H 6.105529 3.982959 4.411982 4.342934 3.847746 15 H 4.712099 3.252072 2.647244 2.486493 3.072291 16 H 6.658691 5.078761 4.955768 3.697612 3.777324 17 H 5.931432 4.536689 4.783081 3.054785 2.563775 18 H 5.821550 4.803272 4.366924 2.449791 3.085010 11 12 13 14 15 11 C 0.000000 12 H 1.090828 0.000000 13 H 1.095892 1.771812 0.000000 14 H 1.095481 1.760389 1.772743 0.000000 15 H 2.164488 2.534141 3.074613 2.504679 0.000000 16 H 2.737471 3.743170 3.095269 2.490803 2.496795 17 H 2.770862 3.793140 2.573115 3.087203 3.064803 18 H 3.482669 4.358133 3.785336 3.734554 2.497683 16 17 18 16 H 0.000000 17 H 1.775009 0.000000 18 H 1.774626 1.774801 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.109101 -1.045237 -0.042272 2 6 0 -1.043375 -0.002380 0.354129 3 6 0 0.349929 -0.498660 -0.139343 4 6 0 1.547418 0.356074 0.276113 5 8 0 2.729381 -0.303875 -0.226899 6 1 0 3.477675 0.256649 0.056446 7 1 0 1.493977 1.361852 -0.146171 8 1 0 1.600660 0.426955 1.370662 9 1 0 0.523248 -1.499973 0.270981 10 1 0 0.337067 -0.581552 -1.232192 11 6 0 -1.470060 1.381758 -0.197770 12 1 0 -0.789959 2.182599 0.095526 13 1 0 -1.512782 1.351658 -1.292416 14 1 0 -2.465808 1.649140 0.172461 15 1 0 -1.018882 0.053433 1.450561 16 1 0 -3.098067 -0.754978 0.329203 17 1 0 -2.164872 -1.132334 -1.132785 18 1 0 -1.866164 -2.031780 0.367777 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7450168 1.6860462 1.4481719 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 251.7136848258 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.64D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/556903/Gau-10272.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999680 0.004459 -0.003659 -0.024650 Ang= 2.90 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.972518750 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000897117 -0.002560292 0.004957230 2 6 0.004233471 0.005092881 -0.002586400 3 6 -0.012148502 0.000198581 0.003232909 4 6 0.013382435 -0.001435383 -0.005308416 5 8 -0.008464755 -0.000581525 0.007085974 6 1 0.003107390 0.000234607 -0.006827531 7 1 -0.005319924 0.003007364 0.001036674 8 1 -0.003666300 -0.000288548 0.000634697 9 1 0.001776541 0.000874120 -0.001784173 10 1 0.001666168 0.000318910 -0.000123748 11 6 0.006111272 -0.006669428 -0.001266354 12 1 0.000631167 0.000201985 0.003497097 13 1 -0.000269284 0.001535754 0.000348142 14 1 -0.000088723 0.000124625 -0.000732252 15 1 -0.000588547 -0.000790532 0.001371979 16 1 -0.000067176 0.000184996 -0.000917624 17 1 0.000364100 0.000486855 -0.001532889 18 1 0.000237786 0.000065031 -0.001085314 ------------------------------------------------------------------- Cartesian Forces: Max 0.013382435 RMS 0.003843387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009785556 RMS 0.002335782 Search for a local minimum. Step number 2 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.17D-02 DEPred=-1.45D-02 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 3.78D-01 DXNew= 5.0454D-01 1.1341D+00 Trust test= 8.04D-01 RLast= 3.78D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00247 0.00369 Eigenvalues --- 0.03233 0.03475 0.04536 0.04793 0.05053 Eigenvalues --- 0.05227 0.05279 0.05441 0.05535 0.05568 Eigenvalues --- 0.05705 0.08738 0.10886 0.12525 0.13430 Eigenvalues --- 0.15610 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16016 0.17199 0.17747 0.21854 Eigenvalues --- 0.23371 0.27700 0.28519 0.28519 0.29025 Eigenvalues --- 0.32052 0.34429 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.35164 0.38335 RFO step: Lambda=-2.22158496D-03 EMin= 2.36816257D-03 Quartic linear search produced a step of -0.04175. Iteration 1 RMS(Cart)= 0.03465018 RMS(Int)= 0.00037695 Iteration 2 RMS(Cart)= 0.00053063 RMS(Int)= 0.00012897 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00012897 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91561 -0.00135 -0.00023 -0.00380 -0.00403 2.91158 R2 2.07035 0.00042 -0.00044 0.00253 0.00209 2.07243 R3 2.07002 0.00112 -0.00043 0.00437 0.00395 2.07396 R4 2.07046 0.00039 -0.00044 0.00244 0.00200 2.07246 R5 2.94646 -0.00979 -0.00151 -0.02788 -0.02940 2.91706 R6 2.92907 -0.00680 -0.00079 -0.02020 -0.02099 2.90809 R7 2.07516 0.00137 -0.00064 0.00573 0.00509 2.08025 R8 2.88897 -0.00348 0.00089 -0.01433 -0.01345 2.87552 R9 2.07098 0.00074 -0.00047 0.00347 0.00300 2.07398 R10 2.07126 0.00113 -0.00048 0.00456 0.00409 2.07535 R11 2.72906 -0.00515 0.00441 -0.02880 -0.02439 2.70467 R12 2.06385 0.00495 -0.00017 0.01405 0.01388 2.07773 R13 2.07517 0.00217 -0.00064 0.00792 0.00728 2.08245 R14 1.84615 -0.00668 0.00576 -0.03385 -0.02809 1.81807 R15 2.06137 0.00339 -0.00007 0.00946 0.00940 2.07076 R16 2.07094 0.00105 -0.00046 0.00430 0.00384 2.07477 R17 2.07016 0.00038 -0.00043 0.00238 0.00195 2.07211 A1 1.93621 0.00066 -0.00107 0.00715 0.00607 1.94228 A2 1.92270 0.00130 -0.00050 0.00882 0.00829 1.93099 A3 1.93831 0.00105 -0.00116 0.01014 0.00896 1.94727 A4 1.88879 -0.00111 0.00091 -0.01014 -0.00924 1.87955 A5 1.88790 -0.00082 0.00095 -0.00712 -0.00619 1.88171 A6 1.88839 -0.00122 0.00093 -0.01004 -0.00914 1.87925 A7 1.89737 0.00243 0.00055 0.01916 0.02001 1.91737 A8 1.89860 0.00348 0.00050 0.02552 0.02628 1.92488 A9 1.88209 -0.00164 0.00119 -0.00143 -0.00009 1.88200 A10 2.00152 -0.00564 -0.00379 -0.02257 -0.02688 1.97464 A11 1.88835 0.00092 0.00093 -0.01005 -0.00946 1.87889 A12 1.89259 0.00056 0.00075 -0.01003 -0.00966 1.88293 A13 2.02194 -0.00442 -0.00465 -0.00293 -0.00756 2.01437 A14 1.88982 0.00125 0.00087 0.00914 0.00993 1.89975 A15 1.90620 0.00203 0.00019 0.00541 0.00563 1.91182 A16 1.86002 0.00225 0.00211 0.01192 0.01404 1.87406 A17 1.89910 0.00054 0.00048 -0.00745 -0.00685 1.89225 A18 1.88186 -0.00158 0.00120 -0.01732 -0.01604 1.86582 A19 1.86600 -0.00029 0.00186 -0.00086 0.00103 1.86703 A20 1.95140 -0.00180 -0.00170 -0.01148 -0.01333 1.93807 A21 1.92297 -0.00044 -0.00051 -0.00684 -0.00749 1.91548 A22 1.90309 0.00235 0.00031 0.02515 0.02546 1.92855 A23 1.91451 0.00129 -0.00016 0.01789 0.01772 1.93223 A24 1.90533 -0.00099 0.00022 -0.02217 -0.02232 1.88301 A25 1.83763 0.00632 0.00305 0.02786 0.03090 1.86853 A26 1.96951 -0.00118 -0.00246 0.00001 -0.00241 1.96710 A27 1.91969 0.00177 -0.00038 0.01091 0.01054 1.93024 A28 1.92606 -0.00023 -0.00064 0.00188 0.00124 1.92730 A29 1.88919 -0.00063 0.00090 -0.00888 -0.00795 1.88124 A30 1.87198 0.00087 0.00161 0.00129 0.00293 1.87491 A31 1.88478 -0.00064 0.00108 -0.00597 -0.00490 1.87987 D1 3.09487 0.00161 0.00195 0.00011 0.00187 3.09675 D2 -0.99780 -0.00152 -0.00206 0.00146 -0.00042 -0.99822 D3 1.05138 0.00012 -0.00017 0.00253 0.00237 1.05375 D4 -1.09726 0.00150 0.00209 -0.00221 -0.00032 -1.09758 D5 1.09325 -0.00163 -0.00192 -0.00086 -0.00261 1.09064 D6 -3.14076 0.00001 -0.00003 0.00021 0.00018 -3.14058 D7 0.99464 0.00151 0.00219 -0.00246 -0.00046 0.99419 D8 -3.09803 -0.00162 -0.00182 -0.00111 -0.00275 -3.10078 D9 -1.04885 0.00002 0.00007 -0.00004 0.00004 -1.04881 D10 -3.05136 0.00029 -0.00377 0.00992 0.00605 -3.04530 D11 -0.96413 0.00123 -0.00347 0.03018 0.02663 -0.93750 D12 1.08071 0.00117 -0.00140 0.01762 0.01617 1.09688 D13 1.10275 -0.00218 -0.00232 -0.02213 -0.02430 1.07845 D14 -3.09321 -0.00124 -0.00202 -0.00186 -0.00372 -3.09693 D15 -1.04837 -0.00130 0.00005 -0.01443 -0.01419 -1.06255 D16 -1.01186 0.00015 -0.00148 0.01309 0.01150 -1.00036 D17 1.07536 0.00109 -0.00118 0.03335 0.03208 1.10744 D18 3.12020 0.00103 0.00089 0.02079 0.02162 -3.14136 D19 3.08262 -0.00038 0.00246 -0.00783 -0.00528 3.07734 D20 -1.08910 -0.00072 0.00175 -0.01144 -0.00962 -1.09871 D21 0.98864 -0.00054 0.00244 -0.01080 -0.00826 0.98038 D22 -1.07216 0.00152 0.00104 0.02076 0.02162 -1.05053 D23 1.03931 0.00118 0.00033 0.01715 0.01728 1.05659 D24 3.11705 0.00135 0.00102 0.01778 0.01864 3.13569 D25 1.04013 -0.00063 0.00029 -0.01458 -0.01419 1.02595 D26 -3.13158 -0.00098 -0.00042 -0.01819 -0.01853 3.13308 D27 -1.05385 -0.00080 0.00028 -0.01755 -0.01717 -1.07102 D28 3.09810 -0.00008 0.00182 -0.01642 -0.01459 3.08352 D29 -1.10344 0.00157 0.00235 0.00714 0.00941 -1.09403 D30 1.01865 -0.00121 0.00119 -0.03361 -0.03231 0.98634 D31 0.99471 -0.00054 0.00219 -0.03504 -0.03289 0.96182 D32 3.07635 0.00111 0.00272 -0.01148 -0.00890 3.06746 D33 -1.08474 -0.00168 0.00157 -0.05223 -0.05062 -1.13536 D34 -1.03025 -0.00015 -0.00071 -0.01737 -0.01804 -1.04829 D35 1.05139 0.00150 -0.00018 0.00619 0.00596 1.05735 D36 -3.10970 -0.00129 -0.00133 -0.03455 -0.03577 3.13772 D37 -3.13463 -0.00039 -0.00029 -0.00835 -0.00863 3.13993 D38 1.03595 0.00062 0.00047 -0.00823 -0.00771 1.02823 D39 -1.04972 -0.00037 0.00011 -0.00717 -0.00712 -1.05684 Item Value Threshold Converged? Maximum Force 0.009786 0.000450 NO RMS Force 0.002336 0.000300 NO Maximum Displacement 0.121146 0.001800 NO RMS Displacement 0.034937 0.001200 NO Predicted change in Energy=-1.154841D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.041561 -0.025340 0.023864 2 6 0 -0.010464 0.058365 1.561451 3 6 0 1.421980 0.038892 2.136395 4 6 0 1.515795 -0.015959 3.654167 5 8 0 2.905628 -0.106103 3.983888 6 1 0 2.966470 -0.139333 4.943466 7 1 0 1.069264 0.879450 4.109934 8 1 0 0.968393 -0.895635 4.029526 9 1 0 1.949844 -0.839434 1.743431 10 1 0 1.970221 0.923874 1.786622 11 6 0 -0.822072 1.289510 2.001640 12 1 0 -0.938969 1.352256 3.089379 13 1 0 -0.336080 2.213818 1.662671 14 1 0 -1.827267 1.261516 1.564445 15 1 0 -0.530507 -0.838953 1.930473 16 1 0 -0.966245 -0.058964 -0.407315 17 1 0 0.554060 0.850532 -0.394093 18 1 0 0.580709 -0.918872 -0.313275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540742 0.000000 3 C 2.524375 1.543643 0.000000 4 C 3.918234 2.591226 1.521658 0.000000 5 O 4.887862 3.794580 2.373913 1.431250 0.000000 6 H 5.724559 4.509905 3.208872 1.944729 0.962079 7 H 4.309384 2.886999 2.173892 1.099486 2.087926 8 H 4.202590 2.821289 2.159405 1.101986 2.092444 9 H 2.694662 2.163785 1.097506 2.125423 2.543805 10 H 2.779937 2.173227 1.098226 2.139513 2.600734 11 C 2.527111 1.538893 2.572542 3.146540 4.446660 12 H 3.500942 2.206998 2.864818 2.866507 4.208073 13 H 2.800380 2.182258 2.836458 3.516732 4.612890 14 H 2.742609 2.179072 3.518457 4.144266 5.488568 15 H 2.150439 1.100819 2.150633 2.799249 4.069473 16 H 1.096685 2.191649 3.490509 4.760043 5.854595 17 H 1.097495 2.184117 2.795606 4.250194 5.060804 18 H 1.096696 2.195239 2.761509 4.174954 4.952924 6 7 8 9 10 6 H 0.000000 7 H 2.309130 0.000000 8 H 2.323702 1.779766 0.000000 9 H 3.429853 3.054558 2.488501 0.000000 10 H 3.476864 2.492284 3.056942 1.763955 0.000000 11 C 5.004896 2.861854 3.477492 3.504653 2.824326 12 H 4.573284 2.301755 3.094337 3.867858 3.216220 13 H 5.216107 3.121639 4.119752 3.815012 2.645438 14 H 6.029931 3.874969 4.306465 4.325806 3.818937 15 H 4.668666 3.203472 2.579911 2.487393 3.062988 16 H 6.641051 5.042763 4.912067 3.706537 3.795018 17 H 5.940462 4.533490 4.773801 3.061569 2.601232 18 H 5.825192 4.799732 4.360133 2.472020 3.120260 11 12 13 14 15 11 C 0.000000 12 H 1.095801 0.000000 13 H 1.097922 1.772360 0.000000 14 H 1.096513 1.767125 1.772052 0.000000 15 H 2.149519 2.512231 3.070657 2.495503 0.000000 16 H 2.764459 3.770830 3.138071 2.524454 2.502699 17 H 2.797494 3.823015 2.623200 3.110546 3.071523 18 H 3.493361 4.364115 3.815575 3.752102 2.505113 16 17 18 16 H 0.000000 17 H 1.771634 0.000000 18 H 1.772385 1.771449 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.130331 -1.022675 -0.035477 2 6 0 -1.037090 -0.004809 0.342228 3 6 0 0.337687 -0.504863 -0.150487 4 6 0 1.529809 0.342042 0.270279 5 8 0 2.703673 -0.320622 -0.210759 6 1 0 3.458197 0.214678 0.053330 7 1 0 1.461166 1.356212 -0.148790 8 1 0 1.554642 0.430528 1.368425 9 1 0 0.504459 -1.519339 0.233627 10 1 0 0.331689 -0.575352 -1.246433 11 6 0 -1.400125 1.391490 -0.193259 12 1 0 -0.680109 2.160527 0.108300 13 1 0 -1.444140 1.384967 -1.290279 14 1 0 -2.384667 1.699741 0.178221 15 1 0 -0.996680 0.054401 1.440711 16 1 0 -3.111450 -0.712166 0.343612 17 1 0 -2.209291 -1.118770 -1.125901 18 1 0 -1.912902 -2.017560 0.371550 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7759283 1.7174257 1.4705150 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 253.0358682100 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.53D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/556903/Gau-10272.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999977 -0.000964 0.000555 0.006641 Ang= -0.77 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.973750251 A.U. after 10 cycles NFock= 10 Conv=0.56D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000596632 -0.000225189 0.001945751 2 6 0.001251195 0.000007381 -0.000681390 3 6 -0.003289001 0.000744781 -0.001793060 4 6 0.004333385 -0.001063902 -0.000861721 5 8 -0.003687971 0.000296515 -0.005695874 6 1 0.001753171 -0.000214161 0.006984906 7 1 -0.000767528 0.000335251 0.000285579 8 1 -0.001056071 0.000004387 0.000629671 9 1 0.000930990 0.000518664 -0.000135600 10 1 0.000679903 0.000035345 -0.000236248 11 6 0.000637312 -0.000897870 -0.000906489 12 1 0.000312200 -0.000425785 -0.000158198 13 1 -0.000190190 0.000249422 0.000239552 14 1 -0.000033305 0.000536070 0.000045009 15 1 -0.000341155 -0.000218833 -0.000095770 16 1 0.000058716 0.000122732 0.000180075 17 1 0.000015052 0.000037403 -0.000187413 18 1 -0.000010070 0.000157790 0.000441220 ------------------------------------------------------------------- Cartesian Forces: Max 0.006984906 RMS 0.001648434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007084746 RMS 0.000981550 Search for a local minimum. Step number 3 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.23D-03 DEPred=-1.15D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 8.4853D-01 4.4252D-01 Trust test= 1.07D+00 RLast= 1.48D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00242 0.00369 Eigenvalues --- 0.03251 0.03409 0.04545 0.04782 0.04905 Eigenvalues --- 0.05197 0.05270 0.05356 0.05458 0.05526 Eigenvalues --- 0.05596 0.08667 0.10838 0.12528 0.13428 Eigenvalues --- 0.14972 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16087 0.16326 0.17085 0.17286 0.22180 Eigenvalues --- 0.22875 0.26498 0.28519 0.28574 0.29423 Eigenvalues --- 0.31449 0.34537 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34833 0.35116 0.46711 RFO step: Lambda=-4.31167748D-04 EMin= 2.36413503D-03 Quartic linear search produced a step of 0.06920. Iteration 1 RMS(Cart)= 0.03134714 RMS(Int)= 0.00039051 Iteration 2 RMS(Cart)= 0.00086443 RMS(Int)= 0.00001944 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00001944 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91158 -0.00240 -0.00028 -0.00877 -0.00905 2.90253 R2 2.07243 -0.00013 0.00014 -0.00043 -0.00029 2.07215 R3 2.07396 0.00011 0.00027 0.00035 0.00062 2.07459 R4 2.07246 -0.00027 0.00014 -0.00085 -0.00071 2.07174 R5 2.91706 -0.00134 -0.00203 -0.00668 -0.00871 2.90835 R6 2.90809 -0.00103 -0.00145 -0.00494 -0.00639 2.90169 R7 2.08025 0.00031 0.00035 0.00090 0.00125 2.08150 R8 2.87552 0.00140 -0.00093 0.00462 0.00369 2.87920 R9 2.07398 0.00008 0.00021 0.00021 0.00042 2.07440 R10 2.07535 0.00044 0.00028 0.00131 0.00159 2.07694 R11 2.70467 -0.00159 -0.00169 -0.00455 -0.00623 2.69844 R12 2.07773 0.00070 0.00096 0.00265 0.00361 2.08134 R13 2.08245 0.00074 0.00050 0.00225 0.00276 2.08521 R14 1.81807 0.00708 -0.00194 0.01880 0.01686 1.83492 R15 2.07076 -0.00021 0.00065 -0.00020 0.00045 2.07122 R16 2.07477 0.00005 0.00027 0.00017 0.00044 2.07521 R17 2.07211 -0.00000 0.00013 -0.00007 0.00006 2.07217 A1 1.94228 -0.00015 0.00042 -0.00089 -0.00047 1.94181 A2 1.93099 0.00035 0.00057 0.00261 0.00318 1.93417 A3 1.94727 -0.00055 0.00062 -0.00355 -0.00294 1.94434 A4 1.87955 -0.00006 -0.00064 -0.00013 -0.00077 1.87878 A5 1.88171 0.00034 -0.00043 0.00180 0.00137 1.88308 A6 1.87925 0.00009 -0.00063 0.00029 -0.00035 1.87890 A7 1.91737 0.00060 0.00138 0.00553 0.00694 1.92431 A8 1.92488 0.00016 0.00182 0.00241 0.00426 1.92914 A9 1.88200 -0.00042 -0.00001 -0.00467 -0.00467 1.87733 A10 1.97464 -0.00079 -0.00186 -0.00620 -0.00811 1.96653 A11 1.87889 0.00023 -0.00065 0.00278 0.00210 1.88099 A12 1.88293 0.00022 -0.00067 0.00001 -0.00068 1.88224 A13 2.01437 -0.00134 -0.00052 -0.00645 -0.00696 2.00741 A14 1.89975 0.00076 0.00069 0.00586 0.00655 1.90630 A15 1.91182 0.00059 0.00039 0.00572 0.00610 1.91792 A16 1.87406 0.00020 0.00097 0.00043 0.00142 1.87548 A17 1.89225 0.00042 -0.00047 0.00264 0.00217 1.89442 A18 1.86582 -0.00061 -0.00111 -0.00873 -0.00984 1.85598 A19 1.86703 0.00165 0.00007 0.01047 0.01052 1.87755 A20 1.93807 -0.00067 -0.00092 -0.00607 -0.00703 1.93104 A21 1.91548 -0.00005 -0.00052 0.00078 0.00019 1.91567 A22 1.92855 -0.00029 0.00176 0.00140 0.00319 1.93174 A23 1.93223 -0.00034 0.00123 0.00324 0.00443 1.93666 A24 1.88301 -0.00031 -0.00154 -0.00965 -0.01126 1.87175 A25 1.86853 0.00237 0.00214 0.01716 0.01930 1.88784 A26 1.96710 -0.00098 -0.00017 -0.00771 -0.00787 1.95923 A27 1.93024 0.00054 0.00073 0.00379 0.00451 1.93475 A28 1.92730 0.00081 0.00009 0.00578 0.00586 1.93316 A29 1.88124 0.00005 -0.00055 -0.00136 -0.00190 1.87934 A30 1.87491 0.00008 0.00020 0.00106 0.00127 1.87618 A31 1.87987 -0.00050 -0.00034 -0.00158 -0.00195 1.87792 D1 3.09675 0.00025 0.00013 0.00315 0.00325 3.10000 D2 -0.99822 -0.00022 -0.00003 0.00085 0.00084 -0.99738 D3 1.05375 -0.00012 0.00016 -0.00053 -0.00036 1.05339 D4 -1.09758 0.00031 -0.00002 0.00414 0.00409 -1.09349 D5 1.09064 -0.00016 -0.00018 0.00183 0.00167 1.09231 D6 -3.14058 -0.00006 0.00001 0.00046 0.00047 -3.14010 D7 0.99419 0.00030 -0.00003 0.00390 0.00384 0.99803 D8 -3.10078 -0.00017 -0.00019 0.00159 0.00142 -3.09936 D9 -1.04881 -0.00007 0.00000 0.00022 0.00022 -1.04859 D10 -3.04530 0.00018 0.00042 0.05246 0.05287 -2.99244 D11 -0.93750 0.00010 0.00184 0.05308 0.05490 -0.88260 D12 1.09688 0.00013 0.00112 0.04913 0.05024 1.14712 D13 1.07845 0.00008 -0.00168 0.04961 0.04795 1.12639 D14 -3.09693 0.00000 -0.00026 0.05022 0.04998 -3.04696 D15 -1.06255 0.00003 -0.00098 0.04628 0.04532 -1.01723 D16 -1.00036 0.00013 0.00080 0.05148 0.05227 -0.94809 D17 1.10744 0.00006 0.00222 0.05209 0.05430 1.16174 D18 -3.14136 0.00009 0.00150 0.04815 0.04965 -3.09172 D19 3.07734 -0.00020 -0.00037 -0.03764 -0.03800 3.03934 D20 -1.09871 -0.00043 -0.00067 -0.04198 -0.04264 -1.14135 D21 0.98038 -0.00020 -0.00057 -0.03785 -0.03840 0.94198 D22 -1.05053 0.00014 0.00150 -0.03310 -0.03162 -1.08216 D23 1.05659 -0.00009 0.00120 -0.03743 -0.03626 1.02033 D24 3.13569 0.00014 0.00129 -0.03330 -0.03202 3.10367 D25 1.02595 0.00009 -0.00098 -0.03338 -0.03435 0.99159 D26 3.13308 -0.00014 -0.00128 -0.03771 -0.03899 3.09408 D27 -1.07102 0.00009 -0.00119 -0.03358 -0.03475 -1.10577 D28 3.08352 0.00003 -0.00101 -0.03886 -0.03985 3.04366 D29 -1.09403 0.00032 0.00065 -0.03411 -0.03349 -1.12752 D30 0.98634 -0.00051 -0.00224 -0.04939 -0.05162 0.93472 D31 0.96182 -0.00022 -0.00228 -0.04249 -0.04475 0.91707 D32 3.06746 0.00007 -0.00062 -0.03774 -0.03839 3.02907 D33 -1.13536 -0.00076 -0.00350 -0.05302 -0.05652 -1.19188 D34 -1.04829 0.00018 -0.00125 -0.03385 -0.03508 -1.08337 D35 1.05735 0.00047 0.00041 -0.02910 -0.02872 1.02864 D36 3.13772 -0.00036 -0.00248 -0.04438 -0.04684 3.09087 D37 3.13993 -0.00030 -0.00060 -0.01747 -0.01807 3.12185 D38 1.02823 -0.00033 -0.00053 -0.01739 -0.01795 1.01029 D39 -1.05684 0.00046 -0.00049 -0.00834 -0.00880 -1.06564 Item Value Threshold Converged? Maximum Force 0.007085 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.122008 0.001800 NO RMS Displacement 0.031352 0.001200 NO Predicted change in Energy=-2.376537D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032397 -0.046899 0.031465 2 6 0 -0.003882 0.067091 1.562751 3 6 0 1.426540 0.073049 2.130627 4 6 0 1.517570 -0.022951 3.648482 5 8 0 2.899057 -0.137256 3.991228 6 1 0 2.968294 -0.180930 4.958771 7 1 0 1.071836 0.866401 4.121181 8 1 0 0.949328 -0.900477 4.001525 9 1 0 1.984749 -0.774870 1.712967 10 1 0 1.954102 0.980771 1.805562 11 6 0 -0.816318 1.297294 1.992100 12 1 0 -0.947471 1.349477 3.079014 13 1 0 -0.321913 2.223792 1.671002 14 1 0 -1.815150 1.280656 1.539915 15 1 0 -0.515885 -0.827712 1.950623 16 1 0 -0.979715 -0.095016 -0.387699 17 1 0 0.535583 0.821870 -0.412675 18 1 0 0.573199 -0.944673 -0.290172 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535951 0.000000 3 C 2.522797 1.539034 0.000000 4 C 3.910130 2.583253 1.523609 0.000000 5 O 4.889337 3.790291 2.382093 1.427952 0.000000 6 H 5.737229 4.519767 3.231084 1.961228 0.971000 7 H 4.317444 2.888188 2.171987 1.101395 2.088768 8 H 4.163020 2.791490 2.162347 1.103445 2.093814 9 H 2.677512 2.164744 1.097727 2.128346 2.536332 10 H 2.810067 2.174274 1.099067 2.143448 2.630601 11 C 2.524136 1.535511 2.558980 3.151774 4.456282 12 H 3.492501 2.198619 2.857382 2.878242 4.223539 13 H 2.823058 2.182710 2.809633 3.513115 4.618727 14 H 2.729699 2.180356 3.509389 4.153609 5.499378 15 H 2.143234 1.101483 2.148671 2.768628 4.037651 16 H 1.096533 2.186958 3.487158 4.746828 5.849927 17 H 1.097824 2.182435 2.796949 4.262748 5.089233 18 H 1.096319 2.188610 2.761199 4.153842 4.938818 6 7 8 9 10 6 H 0.000000 7 H 2.322716 0.000000 8 H 2.347401 1.775158 0.000000 9 H 3.443163 3.053961 2.515029 0.000000 10 H 3.510108 2.480638 3.061196 1.758349 0.000000 11 C 5.030861 2.878155 3.462007 3.495391 2.794675 12 H 4.605305 2.323160 3.084017 3.869994 3.190101 13 H 5.236179 3.128645 4.099811 3.783441 2.596815 14 H 6.058559 3.894769 4.296418 4.323699 3.790482 15 H 4.648309 3.178396 2.521575 2.512458 3.064717 16 H 6.646720 5.046105 4.861611 3.696356 3.817720 17 H 5.981315 4.565677 4.756346 3.027874 2.637806 18 H 5.819896 4.794650 4.308375 2.456395 3.163279 11 12 13 14 15 11 C 0.000000 12 H 1.096041 0.000000 13 H 1.098153 1.771511 0.000000 14 H 1.096547 1.768172 1.771002 0.000000 15 H 2.146540 2.489917 3.070423 2.510376 0.000000 16 H 2.762005 3.755755 3.169830 2.511199 2.493939 17 H 2.799394 3.830106 2.653751 3.090152 3.067880 18 H 3.487971 4.350515 3.832310 3.742395 2.494183 16 17 18 16 H 0.000000 17 H 1.771279 0.000000 18 H 1.772842 1.771185 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.126132 -1.027060 -0.016412 2 6 0 -1.032008 -0.007443 0.333476 3 6 0 0.332527 -0.489279 -0.190456 4 6 0 1.527591 0.335646 0.270742 5 8 0 2.708588 -0.319883 -0.192479 6 1 0 3.475549 0.208806 0.081565 7 1 0 1.469396 1.360383 -0.128755 8 1 0 1.524977 0.413054 1.371466 9 1 0 0.500481 -1.523626 0.136535 10 1 0 0.325106 -0.509720 -1.289308 11 6 0 -1.408007 1.386598 -0.189080 12 1 0 -0.697386 2.156314 0.133198 13 1 0 -1.436796 1.397934 -1.286797 14 1 0 -2.400404 1.682307 0.171640 15 1 0 -0.969496 0.049305 1.431719 16 1 0 -3.098871 -0.720247 0.386116 17 1 0 -2.232774 -1.127055 -1.104459 18 1 0 -1.892308 -2.019160 0.387295 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8104030 1.7160581 1.4710618 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 253.1695894956 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.54D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/556903/Gau-10272.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999995 -0.003055 -0.000246 -0.000775 Ang= -0.36 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.973914672 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079454 0.000276059 -0.000142176 2 6 -0.000120517 -0.000663037 -0.000220488 3 6 0.000939476 -0.000086010 -0.000433376 4 6 0.000982749 -0.000005318 0.001492569 5 8 -0.000482246 -0.000009468 0.000851788 6 1 -0.000874897 0.000231889 -0.001920530 7 1 0.000022423 -0.000068282 0.000000644 8 1 -0.000026822 -0.000141504 -0.000094723 9 1 0.000245619 -0.000224698 0.000346099 10 1 -0.000098387 0.000021149 -0.000166667 11 6 -0.000585480 0.000526899 0.000341903 12 1 0.000016506 0.000057488 -0.000228449 13 1 -0.000026140 -0.000093806 -0.000054951 14 1 -0.000107018 0.000176579 0.000239301 15 1 0.000010808 -0.000018829 0.000027141 16 1 0.000013747 0.000057354 0.000059090 17 1 -0.000012652 -0.000031867 -0.000133765 18 1 0.000023377 -0.000004600 0.000036590 ------------------------------------------------------------------- Cartesian Forces: Max 0.001920530 RMS 0.000463097 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001987153 RMS 0.000363992 Search for a local minimum. Step number 4 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.64D-04 DEPred=-2.38D-04 R= 6.92D-01 TightC=F SS= 1.41D+00 RLast= 2.33D-01 DXNew= 8.4853D-01 6.9825D-01 Trust test= 6.92D-01 RLast= 2.33D-01 DXMaxT set to 6.98D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00236 0.00237 0.00237 0.00330 0.00366 Eigenvalues --- 0.03228 0.03389 0.04377 0.04862 0.04897 Eigenvalues --- 0.05104 0.05297 0.05372 0.05420 0.05445 Eigenvalues --- 0.05494 0.08524 0.10890 0.12433 0.13478 Eigenvalues --- 0.14174 0.16000 0.16000 0.16000 0.16023 Eigenvalues --- 0.16139 0.16695 0.17037 0.17588 0.22102 Eigenvalues --- 0.22271 0.25325 0.28538 0.28555 0.29333 Eigenvalues --- 0.33046 0.34604 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34816 Eigenvalues --- 0.34825 0.36245 0.47927 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-6.30633146D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.68475 0.31525 Iteration 1 RMS(Cart)= 0.01426941 RMS(Int)= 0.00007981 Iteration 2 RMS(Cart)= 0.00013188 RMS(Int)= 0.00000434 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000434 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90253 0.00016 0.00285 -0.00338 -0.00053 2.90200 R2 2.07215 -0.00004 0.00009 -0.00004 0.00005 2.07220 R3 2.07459 0.00002 -0.00020 0.00049 0.00029 2.07488 R4 2.07174 0.00000 0.00022 -0.00013 0.00010 2.07184 R5 2.90835 0.00068 0.00275 -0.00118 0.00157 2.90992 R6 2.90169 0.00099 0.00202 0.00039 0.00240 2.90410 R7 2.08150 0.00002 -0.00040 0.00084 0.00044 2.08194 R8 2.87920 0.00030 -0.00116 0.00213 0.00097 2.88018 R9 2.07440 0.00017 -0.00013 0.00075 0.00062 2.07502 R10 2.07694 0.00002 -0.00050 0.00092 0.00042 2.07735 R11 2.69844 -0.00159 0.00197 -0.00837 -0.00641 2.69203 R12 2.08134 -0.00007 -0.00114 0.00145 0.00031 2.08165 R13 2.08521 0.00010 -0.00087 0.00166 0.00079 2.08600 R14 1.83492 -0.00199 -0.00531 0.00102 -0.00429 1.83063 R15 2.07122 -0.00023 -0.00014 -0.00032 -0.00046 2.07076 R16 2.07521 -0.00007 -0.00014 0.00020 0.00006 2.07527 R17 2.07217 -0.00001 -0.00002 0.00019 0.00017 2.07234 A1 1.94181 -0.00010 0.00015 -0.00043 -0.00029 1.94152 A2 1.93417 0.00022 -0.00100 0.00274 0.00174 1.93591 A3 1.94434 -0.00007 0.00093 -0.00124 -0.00031 1.94402 A4 1.87878 -0.00006 0.00024 -0.00096 -0.00072 1.87806 A5 1.88308 0.00007 -0.00043 0.00044 0.00001 1.88309 A6 1.87890 -0.00006 0.00011 -0.00061 -0.00050 1.87840 A7 1.92431 0.00009 -0.00219 0.00304 0.00085 1.92516 A8 1.92914 -0.00005 -0.00134 0.00115 -0.00019 1.92894 A9 1.87733 0.00007 0.00147 -0.00071 0.00077 1.87810 A10 1.96653 -0.00005 0.00256 -0.00285 -0.00029 1.96624 A11 1.88099 -0.00004 -0.00066 0.00028 -0.00038 1.88061 A12 1.88224 -0.00000 0.00022 -0.00096 -0.00074 1.88150 A13 2.00741 -0.00053 0.00220 -0.00358 -0.00139 2.00602 A14 1.90630 0.00051 -0.00207 0.00615 0.00408 1.91039 A15 1.91792 -0.00007 -0.00192 0.00094 -0.00099 1.91694 A16 1.87548 -0.00015 -0.00045 -0.00132 -0.00177 1.87371 A17 1.89442 0.00032 -0.00069 0.00109 0.00040 1.89483 A18 1.85598 -0.00005 0.00310 -0.00339 -0.00029 1.85569 A19 1.87755 -0.00037 -0.00332 0.00230 -0.00100 1.87655 A20 1.93104 0.00013 0.00222 -0.00197 0.00025 1.93129 A21 1.91567 -0.00002 -0.00006 -0.00006 -0.00010 1.91557 A22 1.93174 0.00008 -0.00100 0.00127 0.00026 1.93200 A23 1.93666 0.00019 -0.00140 0.00278 0.00140 1.93806 A24 1.87175 0.00001 0.00355 -0.00433 -0.00077 1.87098 A25 1.88784 -0.00136 -0.00609 0.00032 -0.00576 1.88208 A26 1.95923 0.00002 0.00248 -0.00257 -0.00009 1.95914 A27 1.93475 -0.00016 -0.00142 0.00120 -0.00022 1.93453 A28 1.93316 0.00042 -0.00185 0.00517 0.00332 1.93649 A29 1.87934 0.00002 0.00060 -0.00157 -0.00097 1.87837 A30 1.87618 -0.00022 -0.00040 -0.00103 -0.00144 1.87475 A31 1.87792 -0.00010 0.00061 -0.00140 -0.00078 1.87714 D1 3.10000 0.00003 -0.00103 0.00384 0.00282 3.10283 D2 -0.99738 -0.00002 -0.00026 0.00319 0.00292 -0.99446 D3 1.05339 -0.00001 0.00011 0.00226 0.00237 1.05576 D4 -1.09349 0.00003 -0.00129 0.00417 0.00288 -1.09061 D5 1.09231 -0.00002 -0.00053 0.00352 0.00298 1.09529 D6 -3.14010 -0.00001 -0.00015 0.00258 0.00243 -3.13767 D7 0.99803 0.00005 -0.00121 0.00442 0.00321 1.00124 D8 -3.09936 0.00001 -0.00045 0.00376 0.00331 -3.09604 D9 -1.04859 0.00001 -0.00007 0.00283 0.00276 -1.04583 D10 -2.99244 -0.00007 -0.01667 -0.00489 -0.02156 -3.01399 D11 -0.88260 -0.00024 -0.01731 -0.00444 -0.02174 -0.90434 D12 1.14712 -0.00005 -0.01584 -0.00446 -0.02029 1.12683 D13 1.12639 -0.00003 -0.01512 -0.00661 -0.02173 1.10466 D14 -3.04696 -0.00020 -0.01576 -0.00616 -0.02191 -3.06887 D15 -1.01723 -0.00000 -0.01429 -0.00618 -0.02047 -1.03770 D16 -0.94809 0.00004 -0.01648 -0.00391 -0.02039 -0.96848 D17 1.16174 -0.00014 -0.01712 -0.00345 -0.02057 1.14117 D18 -3.09172 0.00006 -0.01565 -0.00347 -0.01913 -3.11084 D19 3.03934 0.00009 0.01198 0.00273 0.01471 3.05405 D20 -1.14135 0.00002 0.01344 -0.00019 0.01326 -1.12810 D21 0.94198 0.00006 0.01211 0.00220 0.01430 0.95628 D22 -1.08216 0.00012 0.00997 0.00549 0.01547 -1.06669 D23 1.02033 0.00005 0.01143 0.00257 0.01401 1.03434 D24 3.10367 0.00010 0.01009 0.00496 0.01505 3.11872 D25 0.99159 0.00004 0.01083 0.00351 0.01434 1.00593 D26 3.09408 -0.00004 0.01229 0.00059 0.01288 3.10696 D27 -1.10577 0.00001 0.01096 0.00297 0.01392 -1.09184 D28 3.04366 0.00019 0.01256 -0.00122 0.01134 3.05500 D29 -1.12752 0.00013 0.01056 0.00061 0.01118 -1.11634 D30 0.93472 0.00020 0.01627 -0.00595 0.01032 0.94504 D31 0.91707 0.00000 0.01411 -0.00578 0.00833 0.92539 D32 3.02907 -0.00006 0.01210 -0.00395 0.00816 3.03723 D33 -1.19188 0.00001 0.01782 -0.01051 0.00730 -1.18457 D34 -1.08337 -0.00003 0.01106 -0.00169 0.00937 -1.07400 D35 1.02864 -0.00009 0.00905 0.00014 0.00920 1.03784 D36 3.09087 -0.00002 0.01477 -0.00642 0.00834 3.09922 D37 3.12185 -0.00001 0.00570 -0.01877 -0.01307 3.10878 D38 1.01029 0.00002 0.00566 -0.01857 -0.01290 0.99738 D39 -1.06564 -0.00016 0.00277 -0.01577 -0.01301 -1.07865 Item Value Threshold Converged? Maximum Force 0.001987 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.057305 0.001800 NO RMS Displacement 0.014256 0.001200 NO Predicted change in Energy=-3.175897D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033276 -0.038646 0.027040 2 6 0 -0.002440 0.061661 1.559016 3 6 0 1.428394 0.059508 2.128130 4 6 0 1.515438 -0.020649 3.647653 5 8 0 2.893191 -0.129484 3.993092 6 1 0 2.955985 -0.150605 4.959551 7 1 0 1.067558 0.873159 4.110198 8 1 0 0.946115 -0.894878 4.008367 9 1 0 1.982015 -0.797708 1.722655 10 1 0 1.964081 0.959358 1.793851 11 6 0 -0.812955 1.290730 1.999645 12 1 0 -0.931210 1.341428 3.087862 13 1 0 -0.323381 2.218538 1.674837 14 1 0 -1.817777 1.275807 1.560649 15 1 0 -0.516731 -0.835160 1.939804 16 1 0 -0.979206 -0.077906 -0.392227 17 1 0 0.540631 0.830962 -0.411056 18 1 0 0.569337 -0.936497 -0.302402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.535672 0.000000 3 C 2.523998 1.539864 0.000000 4 C 3.912284 2.583241 1.524124 0.000000 5 O 4.890494 3.787603 2.378956 1.424562 0.000000 6 H 5.734494 4.512314 3.224070 1.952726 0.968728 7 H 4.309676 2.883046 2.172746 1.101561 2.086131 8 H 4.173412 2.795361 2.163039 1.103866 2.092169 9 H 2.692372 2.168722 1.098055 2.127706 2.536069 10 H 2.801007 2.174446 1.099288 2.144359 2.624020 11 C 2.524781 1.536782 2.560481 3.139596 4.441436 12 H 3.493346 2.199497 2.851690 2.855645 4.196316 13 H 2.817324 2.183698 2.817020 3.505313 4.608020 14 H 2.739734 2.183942 3.512698 4.140859 5.484965 15 H 2.143737 1.101717 2.149280 2.776668 4.042467 16 H 1.096561 2.186527 3.488211 4.748385 5.850567 17 H 1.097978 2.183560 2.798344 4.260119 5.084635 18 H 1.096371 2.188179 2.763601 4.163751 4.950034 6 7 8 9 10 6 H 0.000000 7 H 2.309902 0.000000 8 H 2.344840 1.775126 0.000000 9 H 3.441636 3.054241 2.511377 0.000000 10 H 3.498221 2.485287 3.062438 1.758599 0.000000 11 C 5.004338 2.857469 3.450533 3.500022 2.804298 12 H 4.565048 2.293364 3.061494 3.863492 3.194237 13 H 5.211183 3.110586 4.092718 3.796693 2.613844 14 H 6.031251 3.871367 4.282791 4.331759 3.802233 15 H 4.652660 3.184169 2.534253 2.508444 3.065293 16 H 6.643233 5.036427 4.872323 3.709403 3.810222 17 H 5.969994 4.552051 4.761748 3.046781 2.627606 18 H 5.831112 4.795218 4.327404 2.473010 3.151802 11 12 13 14 15 11 C 0.000000 12 H 1.095797 0.000000 13 H 1.098185 1.770711 0.000000 14 H 1.096635 1.767113 1.770594 0.000000 15 H 2.147263 2.495469 3.071264 2.508517 0.000000 16 H 2.760771 3.758701 3.158562 2.519815 2.495132 17 H 2.802687 3.830054 2.650062 3.106058 3.069286 18 H 3.488652 4.351376 3.828925 3.750141 2.493451 16 17 18 16 H 0.000000 17 H 1.770960 0.000000 18 H 1.772916 1.771029 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.133172 -1.018438 -0.022425 2 6 0 -1.033072 -0.008493 0.335456 3 6 0 0.332205 -0.500829 -0.179134 4 6 0 1.526558 0.333481 0.268529 5 8 0 2.704320 -0.321132 -0.193786 6 1 0 3.465121 0.221052 0.062438 7 1 0 1.462573 1.354325 -0.140397 8 1 0 1.528323 0.422129 1.368829 9 1 0 0.503620 -1.529325 0.165158 10 1 0 0.324672 -0.539976 -1.277699 11 6 0 -1.394254 1.390016 -0.189347 12 1 0 -0.671452 2.150924 0.125849 13 1 0 -1.428651 1.398568 -1.286960 14 1 0 -2.380149 1.702998 0.174880 15 1 0 -0.977325 0.048128 1.434305 16 1 0 -3.106437 -0.701874 0.371261 17 1 0 -2.232588 -1.120479 -1.111121 18 1 0 -1.911854 -2.011837 0.385259 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8102383 1.7197943 1.4733245 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 253.2767920418 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.54D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/556903/Gau-10272.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999998 0.001152 0.000180 0.001466 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -272.973939009 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000054455 0.000090255 -0.000315252 2 6 -0.000232418 -0.000446497 0.000063643 3 6 0.000313374 0.000167805 -0.000276621 4 6 -0.000619732 0.000302923 0.000267165 5 8 0.000695058 -0.000134997 0.000021984 6 1 0.000075118 -0.000003567 0.000245148 7 1 0.000069623 -0.000116361 -0.000111058 8 1 -0.000002187 -0.000045012 -0.000163971 9 1 -0.000149807 -0.000057678 0.000038760 10 1 -0.000147907 -0.000024639 0.000077957 11 6 -0.000204719 0.000449983 0.000230810 12 1 -0.000058654 -0.000018014 -0.000129027 13 1 0.000044341 -0.000103207 -0.000042309 14 1 0.000094484 -0.000105329 -0.000013853 15 1 0.000076532 0.000115383 -0.000043650 16 1 0.000021652 -0.000013688 0.000049869 17 1 -0.000038098 -0.000053008 0.000083770 18 1 0.000008886 -0.000004353 0.000016635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000695058 RMS 0.000201367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000820326 RMS 0.000128985 Search for a local minimum. Step number 5 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.43D-05 DEPred=-3.18D-05 R= 7.66D-01 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 1.1743D+00 2.5584D-01 Trust test= 7.66D-01 RLast= 8.53D-02 DXMaxT set to 6.98D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00233 0.00237 0.00237 0.00344 0.00370 Eigenvalues --- 0.03325 0.03407 0.04546 0.04855 0.04880 Eigenvalues --- 0.05132 0.05317 0.05373 0.05435 0.05447 Eigenvalues --- 0.05491 0.08589 0.10763 0.12490 0.13495 Eigenvalues --- 0.15000 0.15941 0.16000 0.16000 0.16027 Eigenvalues --- 0.16208 0.16887 0.17045 0.17669 0.22180 Eigenvalues --- 0.23309 0.27295 0.28352 0.28566 0.29821 Eigenvalues --- 0.33552 0.34627 0.34771 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34823 Eigenvalues --- 0.34921 0.36251 0.47915 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-7.20560080D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.93448 0.09028 -0.02476 Iteration 1 RMS(Cart)= 0.00300056 RMS(Int)= 0.00000347 Iteration 2 RMS(Cart)= 0.00000491 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90200 0.00016 -0.00019 0.00101 0.00082 2.90282 R2 2.07220 -0.00004 -0.00001 -0.00013 -0.00015 2.07206 R3 2.07488 -0.00009 -0.00000 -0.00029 -0.00030 2.07458 R4 2.07184 0.00000 -0.00002 -0.00001 -0.00004 2.07181 R5 2.90992 0.00025 -0.00032 0.00130 0.00098 2.91091 R6 2.90410 0.00026 -0.00032 0.00136 0.00104 2.90514 R7 2.08194 -0.00015 0.00000 -0.00048 -0.00047 2.08147 R8 2.88018 0.00027 0.00003 0.00074 0.00077 2.88095 R9 2.07502 -0.00004 -0.00003 -0.00014 -0.00017 2.07485 R10 2.07735 -0.00012 0.00001 -0.00041 -0.00040 2.07695 R11 2.69203 0.00082 0.00027 0.00242 0.00268 2.69471 R12 2.08165 -0.00017 0.00007 -0.00066 -0.00059 2.08106 R13 2.08600 -0.00002 0.00002 -0.00027 -0.00025 2.08575 R14 1.83063 0.00025 0.00070 -0.00024 0.00046 1.83109 R15 2.07076 -0.00012 0.00004 -0.00039 -0.00034 2.07041 R16 2.07527 -0.00005 0.00001 -0.00023 -0.00022 2.07505 R17 2.07234 -0.00008 -0.00001 -0.00024 -0.00025 2.07209 A1 1.94152 -0.00004 0.00001 -0.00036 -0.00036 1.94116 A2 1.93591 -0.00006 -0.00004 -0.00042 -0.00045 1.93546 A3 1.94402 -0.00001 -0.00005 -0.00004 -0.00009 1.94393 A4 1.87806 0.00005 0.00003 0.00036 0.00039 1.87844 A5 1.88309 0.00002 0.00003 0.00021 0.00024 1.88333 A6 1.87840 0.00004 0.00002 0.00031 0.00033 1.87873 A7 1.92516 -0.00008 0.00012 -0.00103 -0.00091 1.92425 A8 1.92894 -0.00008 0.00012 -0.00091 -0.00080 1.92815 A9 1.87810 0.00005 -0.00017 0.00072 0.00055 1.87865 A10 1.96624 0.00013 -0.00018 0.00049 0.00031 1.96655 A11 1.88061 -0.00001 0.00008 0.00024 0.00032 1.88092 A12 1.88150 0.00000 0.00003 0.00059 0.00062 1.88212 A13 2.00602 0.00025 -0.00008 0.00032 0.00024 2.00626 A14 1.91039 -0.00015 -0.00011 -0.00118 -0.00129 1.90910 A15 1.91694 -0.00007 0.00022 -0.00039 -0.00017 1.91676 A16 1.87371 -0.00008 0.00015 -0.00070 -0.00055 1.87315 A17 1.89483 -0.00006 0.00003 0.00032 0.00034 1.89517 A18 1.85569 0.00011 -0.00022 0.00177 0.00154 1.85723 A19 1.87655 0.00013 0.00033 -0.00018 0.00015 1.87669 A20 1.93129 -0.00003 -0.00019 0.00042 0.00023 1.93152 A21 1.91557 -0.00021 0.00001 -0.00155 -0.00154 1.91403 A22 1.93200 0.00000 0.00006 0.00041 0.00048 1.93247 A23 1.93806 0.00000 0.00002 -0.00044 -0.00042 1.93764 A24 1.87098 0.00009 -0.00023 0.00131 0.00108 1.87206 A25 1.88208 0.00011 0.00086 -0.00116 -0.00030 1.88177 A26 1.95914 0.00010 -0.00019 0.00081 0.00062 1.95976 A27 1.93453 -0.00013 0.00013 -0.00099 -0.00087 1.93366 A28 1.93649 -0.00017 -0.00007 -0.00111 -0.00118 1.93530 A29 1.87837 0.00006 0.00002 0.00082 0.00083 1.87920 A30 1.87475 0.00002 0.00013 0.00003 0.00015 1.87490 A31 1.87714 0.00012 0.00000 0.00052 0.00053 1.87767 D1 3.10283 -0.00003 -0.00010 -0.00103 -0.00113 3.10169 D2 -0.99446 0.00002 -0.00017 -0.00179 -0.00196 -0.99642 D3 1.05576 0.00000 -0.00016 -0.00117 -0.00133 1.05443 D4 -1.09061 -0.00003 -0.00009 -0.00109 -0.00118 -1.09179 D5 1.09529 0.00001 -0.00015 -0.00186 -0.00201 1.09328 D6 -3.13767 0.00000 -0.00015 -0.00123 -0.00138 -3.13905 D7 1.00124 -0.00003 -0.00012 -0.00101 -0.00113 1.00011 D8 -3.09604 0.00001 -0.00018 -0.00178 -0.00196 -3.09800 D9 -1.04583 0.00000 -0.00018 -0.00115 -0.00133 -1.04715 D10 -3.01399 0.00002 0.00272 -0.00057 0.00215 -3.01184 D11 -0.90434 -0.00003 0.00278 -0.00215 0.00063 -0.90371 D12 1.12683 -0.00003 0.00257 -0.00092 0.00165 1.12848 D13 1.10466 0.00009 0.00261 0.00104 0.00365 1.10832 D14 -3.06887 0.00005 0.00267 -0.00054 0.00213 -3.06674 D15 -1.03770 0.00005 0.00246 0.00069 0.00316 -1.03455 D16 -0.96848 0.00002 0.00263 -0.00014 0.00249 -0.96599 D17 1.14117 -0.00002 0.00269 -0.00172 0.00097 1.14214 D18 -3.11084 -0.00002 0.00248 -0.00049 0.00199 -3.10885 D19 3.05405 -0.00000 -0.00190 0.00141 -0.00049 3.05356 D20 -1.12810 0.00006 -0.00192 0.00231 0.00039 -1.12771 D21 0.95628 0.00001 -0.00189 0.00160 -0.00029 0.95599 D22 -1.06669 -0.00008 -0.00180 -0.00026 -0.00206 -1.06875 D23 1.03434 -0.00002 -0.00182 0.00064 -0.00118 1.03316 D24 3.11872 -0.00007 -0.00178 -0.00008 -0.00186 3.11686 D25 1.00593 -0.00002 -0.00179 0.00071 -0.00108 1.00485 D26 3.10696 0.00004 -0.00181 0.00161 -0.00020 3.10677 D27 -1.09184 -0.00000 -0.00177 0.00090 -0.00087 -1.09272 D28 3.05500 -0.00010 -0.00173 -0.00377 -0.00550 3.04951 D29 -1.11634 -0.00002 -0.00156 -0.00312 -0.00469 -1.12103 D30 0.94504 -0.00006 -0.00195 -0.00222 -0.00418 0.94086 D31 0.92539 -0.00000 -0.00165 -0.00194 -0.00359 0.92180 D32 3.03723 0.00007 -0.00149 -0.00130 -0.00278 3.03445 D33 -1.18457 0.00003 -0.00188 -0.00040 -0.00228 -1.18685 D34 -1.07400 -0.00006 -0.00148 -0.00380 -0.00528 -1.07928 D35 1.03784 0.00001 -0.00131 -0.00316 -0.00447 1.03337 D36 3.09922 -0.00002 -0.00171 -0.00226 -0.00396 3.09526 D37 3.10878 0.00007 0.00041 -0.00011 0.00030 3.10908 D38 0.99738 0.00002 0.00040 -0.00075 -0.00035 0.99703 D39 -1.07865 -0.00010 0.00063 -0.00237 -0.00173 -1.08038 Item Value Threshold Converged? Maximum Force 0.000820 0.000450 NO RMS Force 0.000129 0.000300 YES Maximum Displacement 0.011964 0.001800 NO RMS Displacement 0.003000 0.001200 NO Predicted change in Energy=-3.602767D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033518 -0.039397 0.027613 2 6 0 -0.003157 0.061992 1.559930 3 6 0 1.428372 0.061814 2.128709 4 6 0 1.516523 -0.020176 3.648479 5 8 0 2.895511 -0.134383 3.993112 6 1 0 2.958660 -0.156936 4.959761 7 1 0 1.071686 0.874041 4.112426 8 1 0 0.945181 -0.893785 4.007092 9 1 0 1.981808 -0.795019 1.722415 10 1 0 1.962134 0.962748 1.794964 11 6 0 -0.814851 1.291815 1.998206 12 1 0 -0.935011 1.344248 3.085948 13 1 0 -0.324822 2.218733 1.671941 14 1 0 -1.818713 1.274978 1.557413 15 1 0 -0.516599 -0.834653 1.941550 16 1 0 -0.978754 -0.081266 -0.391708 17 1 0 0.539039 0.831135 -0.410374 18 1 0 0.571796 -0.936271 -0.300809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536106 0.000000 3 C 2.523978 1.540385 0.000000 4 C 3.912843 2.584225 1.524531 0.000000 5 O 4.891339 3.789619 2.380543 1.425981 0.000000 6 H 5.735534 4.514326 3.225599 1.953950 0.968973 7 H 4.312523 2.886165 2.173033 1.101251 2.087461 8 H 4.171014 2.793108 2.162167 1.103733 2.093006 9 H 2.690566 2.168169 1.097966 2.127580 2.535223 10 H 2.801318 2.174620 1.099076 2.144814 2.628068 11 C 2.524894 1.537335 2.561637 3.143252 4.447524 12 H 3.493699 2.200286 2.854212 2.861488 4.205020 13 H 2.816269 2.183472 2.816847 3.508557 4.614708 14 H 2.738363 2.183480 3.513077 4.144126 5.490248 15 H 2.144345 1.101467 2.149790 2.776791 4.042497 16 H 1.096484 2.186596 3.488155 4.749026 5.851443 17 H 1.097820 2.183497 2.798162 4.260810 5.086833 18 H 1.096353 2.188482 2.762690 4.162766 4.947770 6 7 8 9 10 6 H 0.000000 7 H 2.311182 0.000000 8 H 2.346194 1.775474 0.000000 9 H 3.441192 3.053889 2.510797 0.000000 10 H 3.501813 2.484230 3.061767 1.759373 0.000000 11 C 5.010896 2.864172 3.451113 3.500320 2.803790 12 H 4.574429 2.302517 3.064705 3.865684 3.194626 13 H 5.218699 3.116793 4.093117 3.795496 2.612050 14 H 6.037354 3.878562 4.282939 4.330828 3.801148 15 H 4.652562 3.186690 2.531158 2.508312 3.065332 16 H 6.644334 5.040252 4.869409 3.707274 3.810554 17 H 5.972370 4.554260 4.759654 3.045447 2.627935 18 H 5.829072 4.796225 4.324261 2.470126 3.151441 11 12 13 14 15 11 C 0.000000 12 H 1.095614 0.000000 13 H 1.098068 1.771008 0.000000 14 H 1.096504 1.766959 1.770734 0.000000 15 H 2.148030 2.496463 3.071260 2.508706 0.000000 16 H 2.761142 3.758735 3.158523 2.518730 2.495049 17 H 2.801161 3.828887 2.647211 3.102930 3.069327 18 H 3.488930 4.352167 3.827496 3.749287 2.494615 16 17 18 16 H 0.000000 17 H 1.771021 0.000000 18 H 1.772992 1.771102 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.131550 -1.020993 -0.021562 2 6 0 -1.033057 -0.008497 0.335909 3 6 0 0.332588 -0.498565 -0.181424 4 6 0 1.527239 0.335558 0.267174 5 8 0 2.706516 -0.321547 -0.192106 6 1 0 3.467312 0.220613 0.065112 7 1 0 1.464866 1.355761 -0.142764 8 1 0 1.526332 0.424055 1.367354 9 1 0 0.504593 -1.527161 0.161990 10 1 0 0.323690 -0.535311 -1.279849 11 6 0 -1.398736 1.389409 -0.189005 12 1 0 -0.678566 2.152828 0.125506 13 1 0 -1.434211 1.396668 -1.286476 14 1 0 -2.385332 1.698393 0.176340 15 1 0 -0.975823 0.047916 1.434441 16 1 0 -3.104626 -0.707286 0.374658 17 1 0 -2.232486 -1.121146 -1.110134 18 1 0 -1.906789 -2.014419 0.384117 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8075134 1.7179838 1.4718088 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 253.1942419509 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.54D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/556903/Gau-10272.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000026 -0.000062 -0.000463 Ang= -0.05 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -272.973942748 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012629 0.000006679 0.000001087 2 6 0.000022247 -0.000036121 -0.000004131 3 6 0.000040868 0.000069151 -0.000041843 4 6 0.000027308 -0.000018377 0.000041070 5 8 -0.000116654 0.000015056 -0.000035181 6 1 0.000011814 0.000010263 0.000031150 7 1 0.000049067 -0.000013539 -0.000000383 8 1 0.000004625 -0.000019690 0.000002640 9 1 -0.000015822 -0.000004499 0.000018795 10 1 -0.000029280 -0.000010422 -0.000020477 11 6 -0.000006363 0.000048571 0.000024851 12 1 -0.000001506 -0.000016897 0.000003589 13 1 0.000013325 -0.000019452 -0.000010052 14 1 0.000000968 -0.000019982 -0.000013209 15 1 0.000017807 0.000021838 -0.000009413 16 1 -0.000005775 -0.000004543 -0.000004447 17 1 -0.000002314 -0.000004565 0.000016509 18 1 0.000002315 -0.000003471 -0.000000556 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116654 RMS 0.000027258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104122 RMS 0.000018117 Search for a local minimum. Step number 6 out of a maximum of 97 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.74D-06 DEPred=-3.60D-06 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-02 DXNew= 1.1743D+00 4.9179D-02 Trust test= 1.04D+00 RLast= 1.64D-02 DXMaxT set to 6.98D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00229 0.00237 0.00238 0.00333 0.00368 Eigenvalues --- 0.03232 0.03427 0.04444 0.04831 0.04871 Eigenvalues --- 0.05193 0.05317 0.05377 0.05425 0.05439 Eigenvalues --- 0.05502 0.08550 0.10775 0.12473 0.13420 Eigenvalues --- 0.14843 0.15874 0.16000 0.16014 0.16027 Eigenvalues --- 0.16234 0.16832 0.17066 0.17818 0.22113 Eigenvalues --- 0.23269 0.27795 0.28240 0.28567 0.30630 Eigenvalues --- 0.33591 0.34530 0.34791 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34820 0.34826 Eigenvalues --- 0.35194 0.36713 0.50365 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-2.13185719D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.15073 -0.09546 -0.03485 -0.02043 Iteration 1 RMS(Cart)= 0.00048800 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000030 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90282 -0.00001 -0.00009 0.00007 -0.00003 2.90279 R2 2.07206 0.00001 -0.00002 0.00004 0.00002 2.07207 R3 2.07458 -0.00001 -0.00002 -0.00003 -0.00005 2.07453 R4 2.07181 0.00000 -0.00001 0.00002 0.00001 2.07181 R5 2.91091 -0.00003 0.00006 -0.00016 -0.00010 2.91081 R6 2.90514 -0.00001 0.00016 -0.00013 0.00003 2.90517 R7 2.08147 -0.00003 -0.00002 -0.00009 -0.00011 2.08136 R8 2.88095 0.00004 0.00025 -0.00005 0.00019 2.88114 R9 2.07485 -0.00001 0.00002 -0.00005 -0.00003 2.07482 R10 2.07695 -0.00002 -0.00000 -0.00006 -0.00007 2.07688 R11 2.69471 -0.00010 -0.00008 -0.00021 -0.00029 2.69442 R12 2.08106 -0.00003 0.00000 -0.00011 -0.00011 2.08095 R13 2.08575 0.00001 0.00006 -0.00001 0.00005 2.08580 R14 1.83109 0.00003 0.00018 -0.00011 0.00007 1.83116 R15 2.07041 0.00000 -0.00007 0.00007 -0.00000 2.07041 R16 2.07505 -0.00001 -0.00002 -0.00001 -0.00003 2.07502 R17 2.07209 0.00000 -0.00003 0.00003 -0.00000 2.07209 A1 1.94116 0.00001 -0.00008 0.00011 0.00003 1.94119 A2 1.93546 -0.00002 0.00009 -0.00023 -0.00014 1.93532 A3 1.94393 0.00000 -0.00009 0.00010 0.00001 1.94394 A4 1.87844 0.00001 0.00000 0.00005 0.00005 1.87850 A5 1.88333 -0.00000 0.00006 -0.00004 0.00002 1.88335 A6 1.87873 0.00001 0.00002 0.00002 0.00004 1.87877 A7 1.92425 0.00002 0.00005 0.00010 0.00015 1.92440 A8 1.92815 -0.00001 -0.00004 -0.00001 -0.00005 1.92809 A9 1.87865 -0.00001 0.00003 0.00001 0.00004 1.87868 A10 1.96655 -0.00002 -0.00014 -0.00005 -0.00019 1.96636 A11 1.88092 -0.00000 0.00007 -0.00006 0.00001 1.88093 A12 1.88212 0.00001 0.00004 0.00001 0.00005 1.88217 A13 2.00626 -0.00003 -0.00018 -0.00007 -0.00025 2.00601 A14 1.90910 0.00001 0.00017 -0.00030 -0.00013 1.90897 A15 1.91676 -0.00001 0.00004 -0.00010 -0.00006 1.91670 A16 1.87315 -0.00001 -0.00015 -0.00007 -0.00022 1.87293 A17 1.89517 0.00004 0.00012 0.00035 0.00047 1.89564 A18 1.85723 0.00000 0.00002 0.00022 0.00023 1.85746 A19 1.87669 0.00001 0.00018 -0.00014 0.00004 1.87673 A20 1.93152 0.00001 -0.00010 0.00018 0.00008 1.93160 A21 1.91403 -0.00000 -0.00023 0.00023 -0.00000 1.91402 A22 1.93247 -0.00003 0.00015 -0.00047 -0.00032 1.93216 A23 1.93764 -0.00001 0.00010 -0.00012 -0.00002 1.93762 A24 1.87206 0.00001 -0.00011 0.00033 0.00022 1.87228 A25 1.88177 0.00002 0.00003 0.00008 0.00011 1.88188 A26 1.95976 -0.00001 -0.00007 0.00005 -0.00002 1.95974 A27 1.93366 -0.00003 -0.00005 -0.00018 -0.00023 1.93344 A28 1.93530 -0.00002 0.00013 -0.00033 -0.00021 1.93510 A29 1.87920 0.00002 0.00003 0.00019 0.00022 1.87942 A30 1.87490 0.00002 -0.00003 0.00015 0.00012 1.87502 A31 1.87767 0.00002 -0.00000 0.00015 0.00014 1.87781 D1 3.10169 0.00001 0.00005 -0.00001 0.00004 3.10173 D2 -0.99642 -0.00000 -0.00012 -0.00001 -0.00013 -0.99655 D3 1.05443 -0.00000 -0.00008 0.00000 -0.00008 1.05435 D4 -1.09179 0.00001 0.00006 -0.00003 0.00003 -1.09176 D5 1.09328 -0.00000 -0.00010 -0.00003 -0.00014 1.09315 D6 -3.13905 -0.00000 -0.00006 -0.00002 -0.00008 -3.13914 D7 1.00011 0.00000 0.00009 -0.00010 -0.00001 1.00010 D8 -3.09800 -0.00001 -0.00008 -0.00009 -0.00018 -3.09818 D9 -1.04715 -0.00000 -0.00004 -0.00008 -0.00012 -1.04728 D10 -3.01184 0.00001 0.00021 -0.00014 0.00007 -3.01177 D11 -0.90371 -0.00001 0.00002 -0.00051 -0.00049 -0.90420 D12 1.12848 -0.00001 0.00015 -0.00047 -0.00032 1.12816 D13 1.10832 0.00001 0.00033 -0.00017 0.00016 1.10848 D14 -3.06674 -0.00001 0.00013 -0.00053 -0.00040 -3.06714 D15 -1.03455 -0.00000 0.00027 -0.00050 -0.00023 -1.03478 D16 -0.96599 0.00001 0.00032 -0.00011 0.00021 -0.96578 D17 1.14214 -0.00001 0.00012 -0.00048 -0.00036 1.14178 D18 -3.10885 -0.00000 0.00026 -0.00044 -0.00019 -3.10904 D19 3.05356 -0.00001 -0.00004 -0.00076 -0.00080 3.05276 D20 -1.12771 -0.00000 -0.00008 -0.00060 -0.00068 -1.12839 D21 0.95599 -0.00001 -0.00004 -0.00075 -0.00079 0.95520 D22 -1.06875 0.00000 -0.00010 -0.00067 -0.00077 -1.06953 D23 1.03316 0.00001 -0.00014 -0.00052 -0.00066 1.03250 D24 3.11686 0.00000 -0.00010 -0.00066 -0.00077 3.11610 D25 1.00485 -0.00000 -0.00007 -0.00077 -0.00084 1.00401 D26 3.10677 0.00000 -0.00011 -0.00062 -0.00073 3.10604 D27 -1.09272 -0.00000 -0.00007 -0.00076 -0.00083 -1.09355 D28 3.04951 0.00000 -0.00102 0.00004 -0.00098 3.04853 D29 -1.12103 -0.00002 -0.00077 -0.00052 -0.00129 -1.12232 D30 0.94086 0.00000 -0.00111 0.00014 -0.00097 0.93989 D31 0.92180 0.00002 -0.00100 0.00052 -0.00048 0.92132 D32 3.03445 -0.00000 -0.00075 -0.00004 -0.00079 3.03366 D33 -1.18685 0.00002 -0.00109 0.00062 -0.00047 -1.18732 D34 -1.07928 -0.00000 -0.00099 0.00013 -0.00087 -1.08015 D35 1.03337 -0.00002 -0.00075 -0.00043 -0.00118 1.03219 D36 3.09526 -0.00000 -0.00109 0.00023 -0.00086 3.09439 D37 3.10908 -0.00001 -0.00105 -0.00079 -0.00184 3.10724 D38 0.99703 -0.00001 -0.00113 -0.00064 -0.00177 0.99526 D39 -1.08038 -0.00000 -0.00116 -0.00067 -0.00183 -1.08221 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.001761 0.001800 YES RMS Displacement 0.000488 0.001200 YES Predicted change in Energy=-1.055844D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0965 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5404 -DE/DX = 0.0 ! ! R6 R(2,11) 1.5373 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1015 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5245 -DE/DX = 0.0 ! ! R9 R(3,9) 1.098 -DE/DX = 0.0 ! ! R10 R(3,10) 1.0991 -DE/DX = 0.0 ! ! R11 R(4,5) 1.426 -DE/DX = -0.0001 ! ! R12 R(4,7) 1.1013 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1037 -DE/DX = 0.0 ! ! R14 R(5,6) 0.969 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0956 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0981 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0965 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.2205 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.8936 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.3791 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.6269 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.9067 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.6435 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2512 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.4746 -DE/DX = 0.0 ! ! A9 A(1,2,15) 107.6385 -DE/DX = 0.0 ! ! A10 A(3,2,11) 112.6749 -DE/DX = 0.0 ! ! A11 A(3,2,15) 107.7689 -DE/DX = 0.0 ! ! A12 A(11,2,15) 107.8378 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.9504 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.3835 -DE/DX = 0.0 ! ! A15 A(2,3,10) 109.8225 -DE/DX = 0.0 ! ! A16 A(4,3,9) 107.3239 -DE/DX = 0.0 ! ! A17 A(4,3,10) 108.5853 -DE/DX = 0.0 ! ! A18 A(9,3,10) 106.4115 -DE/DX = 0.0 ! ! A19 A(3,4,5) 107.5267 -DE/DX = 0.0 ! ! A20 A(3,4,7) 110.6678 -DE/DX = 0.0 ! ! A21 A(3,4,8) 109.6656 -DE/DX = 0.0 ! ! A22 A(5,4,7) 110.7225 -DE/DX = 0.0 ! ! A23 A(5,4,8) 111.0186 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.2609 -DE/DX = 0.0 ! ! A25 A(4,5,6) 107.8177 -DE/DX = 0.0 ! ! A26 A(2,11,12) 112.286 -DE/DX = 0.0 ! ! A27 A(2,11,13) 110.7907 -DE/DX = 0.0 ! ! A28 A(2,11,14) 110.8848 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.6702 -DE/DX = 0.0 ! ! A30 A(12,11,14) 107.4238 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.5825 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 177.714 -DE/DX = 0.0 ! ! D2 D(16,1,2,11) -57.0907 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) 60.4144 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -62.5549 -DE/DX = 0.0 ! ! D5 D(17,1,2,11) 62.6404 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) -179.8545 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 57.3022 -DE/DX = 0.0 ! ! D8 D(18,1,2,11) -177.5024 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -59.9973 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -172.5658 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) -51.7788 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 64.6572 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 63.5018 -DE/DX = 0.0 ! ! D14 D(11,2,3,9) -175.7112 -DE/DX = 0.0 ! ! D15 D(11,2,3,10) -59.2751 -DE/DX = 0.0 ! ! D16 D(15,2,3,4) -55.3471 -DE/DX = 0.0 ! ! D17 D(15,2,3,9) 65.4399 -DE/DX = 0.0 ! ! D18 D(15,2,3,10) -178.1241 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) 174.9561 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) -64.613 -DE/DX = 0.0 ! ! D21 D(1,2,11,14) 54.7743 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) -61.235 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) 59.1958 -DE/DX = 0.0 ! ! D24 D(3,2,11,14) 178.5831 -DE/DX = 0.0 ! ! D25 D(15,2,11,12) 57.5737 -DE/DX = 0.0 ! ! D26 D(15,2,11,13) 178.0046 -DE/DX = 0.0 ! ! D27 D(15,2,11,14) -62.6081 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 174.7239 -DE/DX = 0.0 ! ! D29 D(2,3,4,7) -64.2302 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) 53.9072 -DE/DX = 0.0 ! ! D31 D(9,3,4,5) 52.8151 -DE/DX = 0.0 ! ! D32 D(9,3,4,7) 173.861 -DE/DX = 0.0 ! ! D33 D(9,3,4,8) -68.0015 -DE/DX = 0.0 ! ! D34 D(10,3,4,5) -61.8382 -DE/DX = 0.0 ! ! D35 D(10,3,4,7) 59.2076 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) 177.3451 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 178.1374 -DE/DX = 0.0 ! ! D38 D(7,4,5,6) 57.1259 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) -61.9013 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.033518 -0.039397 0.027613 2 6 0 -0.003157 0.061992 1.559930 3 6 0 1.428372 0.061814 2.128709 4 6 0 1.516523 -0.020176 3.648479 5 8 0 2.895511 -0.134383 3.993112 6 1 0 2.958660 -0.156936 4.959761 7 1 0 1.071686 0.874041 4.112426 8 1 0 0.945181 -0.893785 4.007092 9 1 0 1.981808 -0.795019 1.722415 10 1 0 1.962134 0.962748 1.794964 11 6 0 -0.814851 1.291815 1.998206 12 1 0 -0.935011 1.344248 3.085948 13 1 0 -0.324822 2.218733 1.671941 14 1 0 -1.818713 1.274978 1.557413 15 1 0 -0.516599 -0.834653 1.941550 16 1 0 -0.978754 -0.081266 -0.391708 17 1 0 0.539039 0.831135 -0.410374 18 1 0 0.571796 -0.936271 -0.300809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536106 0.000000 3 C 2.523978 1.540385 0.000000 4 C 3.912843 2.584225 1.524531 0.000000 5 O 4.891339 3.789619 2.380543 1.425981 0.000000 6 H 5.735534 4.514326 3.225599 1.953950 0.968973 7 H 4.312523 2.886165 2.173033 1.101251 2.087461 8 H 4.171014 2.793108 2.162167 1.103733 2.093006 9 H 2.690566 2.168169 1.097966 2.127580 2.535223 10 H 2.801318 2.174620 1.099076 2.144814 2.628068 11 C 2.524894 1.537335 2.561637 3.143252 4.447524 12 H 3.493699 2.200286 2.854212 2.861488 4.205020 13 H 2.816269 2.183472 2.816847 3.508557 4.614708 14 H 2.738363 2.183480 3.513077 4.144126 5.490248 15 H 2.144345 1.101467 2.149790 2.776791 4.042497 16 H 1.096484 2.186596 3.488155 4.749026 5.851443 17 H 1.097820 2.183497 2.798162 4.260810 5.086833 18 H 1.096353 2.188482 2.762690 4.162766 4.947770 6 7 8 9 10 6 H 0.000000 7 H 2.311182 0.000000 8 H 2.346194 1.775474 0.000000 9 H 3.441192 3.053889 2.510797 0.000000 10 H 3.501813 2.484230 3.061767 1.759373 0.000000 11 C 5.010896 2.864172 3.451113 3.500320 2.803790 12 H 4.574429 2.302517 3.064705 3.865684 3.194626 13 H 5.218699 3.116793 4.093117 3.795496 2.612050 14 H 6.037354 3.878562 4.282939 4.330828 3.801148 15 H 4.652562 3.186690 2.531158 2.508312 3.065332 16 H 6.644334 5.040252 4.869409 3.707274 3.810554 17 H 5.972370 4.554260 4.759654 3.045447 2.627935 18 H 5.829072 4.796225 4.324261 2.470126 3.151441 11 12 13 14 15 11 C 0.000000 12 H 1.095614 0.000000 13 H 1.098068 1.771008 0.000000 14 H 1.096504 1.766959 1.770734 0.000000 15 H 2.148030 2.496463 3.071260 2.508706 0.000000 16 H 2.761142 3.758735 3.158523 2.518730 2.495049 17 H 2.801161 3.828887 2.647211 3.102930 3.069327 18 H 3.488930 4.352167 3.827496 3.749287 2.494615 16 17 18 16 H 0.000000 17 H 1.771021 0.000000 18 H 1.772992 1.771102 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.131550 -1.020993 -0.021562 2 6 0 -1.033057 -0.008497 0.335909 3 6 0 0.332588 -0.498565 -0.181424 4 6 0 1.527239 0.335558 0.267174 5 8 0 2.706516 -0.321547 -0.192106 6 1 0 3.467312 0.220613 0.065112 7 1 0 1.464866 1.355761 -0.142764 8 1 0 1.526332 0.424055 1.367354 9 1 0 0.504593 -1.527161 0.161990 10 1 0 0.323690 -0.535311 -1.279849 11 6 0 -1.398736 1.389409 -0.189005 12 1 0 -0.678566 2.152828 0.125506 13 1 0 -1.434211 1.396668 -1.286476 14 1 0 -2.385332 1.698393 0.176340 15 1 0 -0.975823 0.047916 1.434441 16 1 0 -3.104626 -0.707286 0.374658 17 1 0 -2.232486 -1.121146 -1.110134 18 1 0 -1.906789 -2.014419 0.384117 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8075134 1.7179838 1.4718088 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13677 -10.22486 -10.18776 -10.17259 -10.17180 Alpha occ. eigenvalues -- -10.17013 -1.00807 -0.80391 -0.72053 -0.67924 Alpha occ. eigenvalues -- -0.61368 -0.55682 -0.50274 -0.46891 -0.44039 Alpha occ. eigenvalues -- -0.42348 -0.41399 -0.38184 -0.37239 -0.35632 Alpha occ. eigenvalues -- -0.34031 -0.32265 -0.31868 -0.30999 -0.26082 Alpha virt. eigenvalues -- 0.07764 0.08540 0.12468 0.13006 0.14809 Alpha virt. eigenvalues -- 0.15555 0.16476 0.17057 0.18463 0.19440 Alpha virt. eigenvalues -- 0.19791 0.21967 0.23022 0.25244 0.25389 Alpha virt. eigenvalues -- 0.27762 0.28843 0.50432 0.51180 0.52171 Alpha virt. eigenvalues -- 0.53684 0.55635 0.59940 0.63740 0.65338 Alpha virt. eigenvalues -- 0.67766 0.72082 0.73249 0.74086 0.76365 Alpha virt. eigenvalues -- 0.80792 0.84134 0.85154 0.87553 0.88814 Alpha virt. eigenvalues -- 0.89914 0.90618 0.91793 0.92839 0.93925 Alpha virt. eigenvalues -- 0.95001 0.96676 0.98119 0.98731 1.00987 Alpha virt. eigenvalues -- 1.01679 1.11716 1.22990 1.30014 1.40086 Alpha virt. eigenvalues -- 1.43211 1.45529 1.46445 1.54666 1.63080 Alpha virt. eigenvalues -- 1.68910 1.74594 1.75846 1.79645 1.84967 Alpha virt. eigenvalues -- 1.87306 1.92179 1.95519 1.98689 2.00426 Alpha virt. eigenvalues -- 2.05652 2.06697 2.07998 2.11962 2.22023 Alpha virt. eigenvalues -- 2.24411 2.25824 2.30741 2.34769 2.40052 Alpha virt. eigenvalues -- 2.46350 2.47480 2.52391 2.54185 2.65458 Alpha virt. eigenvalues -- 2.70878 2.79663 2.90226 3.76385 4.14302 Alpha virt. eigenvalues -- 4.26816 4.28937 4.43530 4.58744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101490 0.381961 -0.044773 0.003869 -0.000043 0.000003 2 C 0.381961 4.858298 0.361134 -0.029360 0.002305 -0.000276 3 C -0.044773 0.361134 5.062667 0.378490 -0.049297 0.006553 4 C 0.003869 -0.029360 0.378490 4.817408 0.246380 -0.021772 5 O -0.000043 0.002305 -0.049297 0.246380 8.262040 0.229905 6 H 0.000003 -0.000276 0.006553 -0.021772 0.229905 0.404276 7 H -0.000088 -0.002675 -0.037900 0.362116 -0.038201 -0.004256 8 H 0.000017 0.000269 -0.046304 0.361364 -0.039135 -0.003531 9 H -0.005376 -0.032806 0.366074 -0.038669 0.003918 -0.000085 10 H -0.004169 -0.033037 0.361924 -0.037083 0.003447 -0.000141 11 C -0.054175 0.377016 -0.046972 -0.004169 0.000007 0.000011 12 H 0.004987 -0.028920 -0.004565 0.001342 -0.000026 0.000004 13 H -0.005054 -0.034782 -0.005382 -0.000459 -0.000008 0.000000 14 H -0.004670 -0.029751 0.004751 0.000104 -0.000000 -0.000000 15 H -0.045313 0.377710 -0.047953 -0.005963 -0.000020 0.000001 16 H 0.368747 -0.029384 0.004544 -0.000142 0.000000 -0.000000 17 H 0.372766 -0.034308 -0.005748 0.000015 -0.000000 0.000000 18 H 0.370317 -0.029623 -0.003888 -0.000008 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.000088 0.000017 -0.005376 -0.004169 -0.054175 0.004987 2 C -0.002675 0.000269 -0.032806 -0.033037 0.377016 -0.028920 3 C -0.037900 -0.046304 0.366074 0.361924 -0.046972 -0.004565 4 C 0.362116 0.361364 -0.038669 -0.037083 -0.004169 0.001342 5 O -0.038201 -0.039135 0.003918 0.003447 0.000007 -0.000026 6 H -0.004256 -0.003531 -0.000085 -0.000141 0.000011 0.000004 7 H 0.658408 -0.060577 0.006739 -0.008380 0.002779 0.002936 8 H -0.060577 0.668561 -0.007447 0.006819 -0.000808 0.000265 9 H 0.006739 -0.007447 0.595744 -0.037577 0.005476 -0.000043 10 H -0.008380 0.006819 -0.037577 0.602096 -0.008017 -0.000085 11 C 0.002779 -0.000808 0.005476 -0.008017 5.116152 0.370041 12 H 0.002936 0.000265 -0.000043 -0.000085 0.370041 0.578606 13 H 0.000356 0.000078 -0.000013 0.005420 0.371885 -0.031951 14 H -0.000028 -0.000048 -0.000148 -0.000054 0.369617 -0.030265 15 H -0.000414 0.006769 -0.003748 0.006371 -0.049365 -0.003503 16 H 0.000005 0.000003 0.000049 -0.000064 -0.003723 -0.000024 17 H 0.000004 0.000008 -0.000278 0.004582 -0.005483 -0.000037 18 H -0.000002 -0.000004 0.004911 -0.000274 0.005246 -0.000185 13 14 15 16 17 18 1 C -0.005054 -0.004670 -0.045313 0.368747 0.372766 0.370317 2 C -0.034782 -0.029751 0.377710 -0.029384 -0.034308 -0.029623 3 C -0.005382 0.004751 -0.047953 0.004544 -0.005748 -0.003888 4 C -0.000459 0.000104 -0.005963 -0.000142 0.000015 -0.000008 5 O -0.000008 -0.000000 -0.000020 0.000000 -0.000000 -0.000001 6 H 0.000000 -0.000000 0.000001 -0.000000 0.000000 0.000000 7 H 0.000356 -0.000028 -0.000414 0.000005 0.000004 -0.000002 8 H 0.000078 -0.000048 0.006769 0.000003 0.000008 -0.000004 9 H -0.000013 -0.000148 -0.003748 0.000049 -0.000278 0.004911 10 H 0.005420 -0.000054 0.006371 -0.000064 0.004582 -0.000274 11 C 0.371885 0.369617 -0.049365 -0.003723 -0.005483 0.005246 12 H -0.031951 -0.030265 -0.003503 -0.000024 -0.000037 -0.000185 13 H 0.579925 -0.031301 0.005903 -0.000218 0.004766 -0.000052 14 H -0.031301 0.579862 -0.003118 0.004489 -0.000214 -0.000015 15 H 0.005903 -0.003118 0.643537 -0.003422 0.005847 -0.003406 16 H -0.000218 0.004489 -0.003422 0.582245 -0.031872 -0.030002 17 H 0.004766 -0.000214 0.005847 -0.031872 0.580803 -0.031256 18 H -0.000052 -0.000015 -0.003406 -0.030002 -0.031256 0.576429 Mulliken charges: 1 1 C -0.440495 2 C -0.073771 3 C -0.253353 4 C -0.033466 5 O -0.621269 6 H 0.389308 7 H 0.119178 8 H 0.113700 9 H 0.143281 10 H 0.138224 11 C -0.445517 12 H 0.141427 13 H 0.140889 14 H 0.140789 15 H 0.120086 16 H 0.138770 17 H 0.140407 18 H 0.141814 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019505 2 C 0.046316 3 C 0.028151 4 C 0.199412 5 O -0.231962 11 C -0.022413 Electronic spatial extent (au): = 852.7538 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0084 Y= 1.3083 Z= 0.7893 Tot= 1.5280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1033 YY= -40.2708 ZZ= -39.8187 XY= 4.2136 XZ= 2.1176 YZ= -0.1815 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9610 YY= -1.2065 ZZ= -0.7545 XY= 4.2136 XZ= 2.1176 YZ= -0.1815 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.1861 YYY= -1.8388 ZZZ= -1.1359 XYY= 4.4889 XXY= 13.6167 XXZ= 6.9494 XZZ= 3.1353 YZZ= -0.3893 YYZ= 0.6017 XYZ= -0.5251 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -658.3813 YYYY= -239.3806 ZZZZ= -86.5431 XXXY= 32.4227 XXXZ= 12.3147 YYYX= 0.4247 YYYZ= -0.8125 ZZZX= 0.9235 ZZZY= 0.2916 XXYY= -174.1693 XXZZ= -146.4826 YYZZ= -55.5729 XXYZ= 0.1959 YYXZ= -1.5530 ZZXY= -0.2418 N-N= 2.531942419509D+02 E-N=-1.140582282877D+03 KE= 2.703578133062D+02 B after Tr= 0.029208 -0.019440 -0.005403 Rot= 0.999974 0.002058 0.003361 -0.006087 Ang= 0.83 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 O,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,4,B6,3,A5,2,D4,0 H,4,B7,3,A6,2,D5,0 H,3,B8,2,A7,1,D6,0 H,3,B9,2,A8,1,D7,0 C,2,B10,1,A9,3,D8,0 H,11,B11,2,A10,1,D9,0 H,11,B12,2,A11,1,D10,0 H,11,B13,2,A12,1,D11,0 H,2,B14,1,A13,3,D12,0 H,1,B15,2,A14,3,D13,0 H,1,B16,2,A15,3,D14,0 H,1,B17,2,A16,3,D15,0 Variables: B1=1.53610568 B2=1.54038505 B3=1.52453099 B4=1.42598052 B5=0.96897264 B6=1.10125068 B7=1.10373332 B8=1.09796552 B9=1.09907628 B10=1.53733467 B11=1.09561416 B12=1.09806811 B13=1.0965037 B14=1.10146674 B15=1.09648429 B16=1.09781984 B17=1.09635264 A1=110.25124768 A2=114.95036595 A3=107.52667537 A4=107.81770356 A5=110.6677974 A6=109.66563187 A7=109.38345955 A8=109.82250365 A9=110.47457196 A10=112.28597077 A11=110.79067687 A12=110.88480572 A13=107.63847 A14=111.22051394 A15=110.89357998 A16=111.37910803 D1=-172.56582244 D2=174.7239114 D3=178.13737671 D4=-64.23022762 D5=53.90724414 D6=-51.77884303 D7=64.65722713 D8=125.19532547 D9=174.95612322 D10=-64.61299765 D11=54.7742698 D12=-117.29954273 D13=177.71396415 D14=-62.55491275 D15=57.30223393 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C5H12O1\BESSELMAN\18-Jan-202 1\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C5H12O isoamyl alco hol\\0,1\C,0.0335184045,-0.0393965192,0.027613274\C,-0.0031572679,0.06 19918349,1.559930462\C,1.4283724222,0.0618141405,2.1287088209\C,1.5165 233729,-0.0201762743,3.6484791107\O,2.895510592,-0.1343829717,3.993111 5569\H,2.9586599868,-0.1569358174,4.9597611832\H,1.0716855054,0.874041 4827,4.1124262247\H,0.9451806999,-0.8937848422,4.0070915294\H,1.981807 8615,-0.7950186745,1.7224145681\H,1.9621343642,0.9627476655,1.79496395 22\C,-0.8148508914,1.2918154477,1.998205751\H,-0.9350110246,1.34424773 51,3.0859478085\H,-0.324822123,2.2187333667,1.6719411966\H,-1.81871281 27,1.274978361,1.557413143\H,-0.5165994859,-0.8346534354,1.9415497989\ H,-0.9787536054,-0.0812657637,-0.3917077787\H,0.5390385668,0.831134624 1,-0.4103744983\H,0.5717962484,-0.9362714213,-0.3008094365\\Version=ES 64L-G16RevC.01\State=1-A\HF=-272.9739427\RMSD=6.727e-09\RMSF=2.726e-05 \Dipole=-0.4455294,0.0137381,0.403359\Quadrupole=-3.2703497,-0.5921565 ,3.8625062,0.4605157,0.8104485,-0.2860684\PG=C01 [X(C5H12O1)]\\@ The archive entry for this job was punched. THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 11 minutes 29.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 59.3 seconds. File lengths (MBytes): RWF= 15 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 16:09:38 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/556903/Gau-10272.chk" ---------------------- C5H12O isoamyl alcohol ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0335184045,-0.0393965192,0.027613274 C,0,-0.0031572679,0.0619918349,1.559930462 C,0,1.4283724222,0.0618141405,2.1287088209 C,0,1.5165233729,-0.0201762743,3.6484791107 O,0,2.895510592,-0.1343829717,3.9931115569 H,0,2.9586599868,-0.1569358174,4.9597611832 H,0,1.0716855054,0.8740414827,4.1124262247 H,0,0.9451806999,-0.8937848422,4.0070915294 H,0,1.9818078615,-0.7950186745,1.7224145681 H,0,1.9621343642,0.9627476655,1.7949639522 C,0,-0.8148508914,1.2918154477,1.998205751 H,0,-0.9350110246,1.3442477351,3.0859478085 H,0,-0.324822123,2.2187333667,1.6719411966 H,0,-1.8187128127,1.274978361,1.557413143 H,0,-0.5165994859,-0.8346534354,1.9415497989 H,0,-0.9787536054,-0.0812657637,-0.3917077787 H,0,0.5390385668,0.8311346241,-0.4103744983 H,0,0.5717962484,-0.9362714213,-0.3008094365 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0965 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0978 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0964 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5404 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.5373 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.1015 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5245 calculate D2E/DX2 analytically ! ! R9 R(3,9) 1.098 calculate D2E/DX2 analytically ! ! R10 R(3,10) 1.0991 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.426 calculate D2E/DX2 analytically ! ! R12 R(4,7) 1.1013 calculate D2E/DX2 analytically ! ! R13 R(4,8) 1.1037 calculate D2E/DX2 analytically ! ! R14 R(5,6) 0.969 calculate D2E/DX2 analytically ! ! R15 R(11,12) 1.0956 calculate D2E/DX2 analytically ! ! R16 R(11,13) 1.0981 calculate D2E/DX2 analytically ! ! R17 R(11,14) 1.0965 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 111.2205 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 110.8936 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 111.3791 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 107.6269 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 107.9067 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 107.6435 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 110.2512 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 110.4746 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 107.6385 calculate D2E/DX2 analytically ! ! A10 A(3,2,11) 112.6749 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 107.7689 calculate D2E/DX2 analytically ! ! A12 A(11,2,15) 107.8378 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.9504 calculate D2E/DX2 analytically ! ! A14 A(2,3,9) 109.3835 calculate D2E/DX2 analytically ! ! A15 A(2,3,10) 109.8225 calculate D2E/DX2 analytically ! ! A16 A(4,3,9) 107.3239 calculate D2E/DX2 analytically ! ! A17 A(4,3,10) 108.5853 calculate D2E/DX2 analytically ! ! A18 A(9,3,10) 106.4115 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 107.5267 calculate D2E/DX2 analytically ! ! A20 A(3,4,7) 110.6678 calculate D2E/DX2 analytically ! ! A21 A(3,4,8) 109.6656 calculate D2E/DX2 analytically ! ! A22 A(5,4,7) 110.7225 calculate D2E/DX2 analytically ! ! A23 A(5,4,8) 111.0186 calculate D2E/DX2 analytically ! ! A24 A(7,4,8) 107.2609 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 107.8177 calculate D2E/DX2 analytically ! ! A26 A(2,11,12) 112.286 calculate D2E/DX2 analytically ! ! A27 A(2,11,13) 110.7907 calculate D2E/DX2 analytically ! ! A28 A(2,11,14) 110.8848 calculate D2E/DX2 analytically ! ! A29 A(12,11,13) 107.6702 calculate D2E/DX2 analytically ! ! A30 A(12,11,14) 107.4238 calculate D2E/DX2 analytically ! ! A31 A(13,11,14) 107.5825 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) 177.714 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,11) -57.0907 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,15) 60.4144 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) -62.5549 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,11) 62.6404 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,15) -179.8545 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) 57.3022 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,11) -177.5024 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,15) -59.9973 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -172.5658 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,9) -51.7788 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,10) 64.6572 calculate D2E/DX2 analytically ! ! D13 D(11,2,3,4) 63.5018 calculate D2E/DX2 analytically ! ! D14 D(11,2,3,9) -175.7112 calculate D2E/DX2 analytically ! ! D15 D(11,2,3,10) -59.2751 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,4) -55.3471 calculate D2E/DX2 analytically ! ! D17 D(15,2,3,9) 65.4399 calculate D2E/DX2 analytically ! ! D18 D(15,2,3,10) -178.1241 calculate D2E/DX2 analytically ! ! D19 D(1,2,11,12) 174.9561 calculate D2E/DX2 analytically ! ! D20 D(1,2,11,13) -64.613 calculate D2E/DX2 analytically ! ! D21 D(1,2,11,14) 54.7743 calculate D2E/DX2 analytically ! ! D22 D(3,2,11,12) -61.235 calculate D2E/DX2 analytically ! ! D23 D(3,2,11,13) 59.1958 calculate D2E/DX2 analytically ! ! D24 D(3,2,11,14) 178.5831 calculate D2E/DX2 analytically ! ! D25 D(15,2,11,12) 57.5737 calculate D2E/DX2 analytically ! ! D26 D(15,2,11,13) 178.0046 calculate D2E/DX2 analytically ! ! D27 D(15,2,11,14) -62.6081 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) 174.7239 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,7) -64.2302 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,8) 53.9072 calculate D2E/DX2 analytically ! ! D31 D(9,3,4,5) 52.8151 calculate D2E/DX2 analytically ! ! D32 D(9,3,4,7) 173.861 calculate D2E/DX2 analytically ! ! D33 D(9,3,4,8) -68.0015 calculate D2E/DX2 analytically ! ! D34 D(10,3,4,5) -61.8382 calculate D2E/DX2 analytically ! ! D35 D(10,3,4,7) 59.2076 calculate D2E/DX2 analytically ! ! D36 D(10,3,4,8) 177.3451 calculate D2E/DX2 analytically ! ! D37 D(3,4,5,6) 178.1374 calculate D2E/DX2 analytically ! ! D38 D(7,4,5,6) 57.1259 calculate D2E/DX2 analytically ! ! D39 D(8,4,5,6) -61.9013 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 0.033518 -0.039397 0.027613 2 6 0 -0.003157 0.061992 1.559930 3 6 0 1.428372 0.061814 2.128709 4 6 0 1.516523 -0.020176 3.648479 5 8 0 2.895511 -0.134383 3.993112 6 1 0 2.958660 -0.156936 4.959761 7 1 0 1.071686 0.874041 4.112426 8 1 0 0.945181 -0.893785 4.007092 9 1 0 1.981808 -0.795019 1.722415 10 1 0 1.962134 0.962748 1.794964 11 6 0 -0.814851 1.291815 1.998206 12 1 0 -0.935011 1.344248 3.085948 13 1 0 -0.324822 2.218733 1.671941 14 1 0 -1.818713 1.274978 1.557413 15 1 0 -0.516599 -0.834653 1.941550 16 1 0 -0.978754 -0.081266 -0.391708 17 1 0 0.539039 0.831135 -0.410374 18 1 0 0.571796 -0.936271 -0.300809 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536106 0.000000 3 C 2.523978 1.540385 0.000000 4 C 3.912843 2.584225 1.524531 0.000000 5 O 4.891339 3.789619 2.380543 1.425981 0.000000 6 H 5.735534 4.514326 3.225599 1.953950 0.968973 7 H 4.312523 2.886165 2.173033 1.101251 2.087461 8 H 4.171014 2.793108 2.162167 1.103733 2.093006 9 H 2.690566 2.168169 1.097966 2.127580 2.535223 10 H 2.801318 2.174620 1.099076 2.144814 2.628068 11 C 2.524894 1.537335 2.561637 3.143252 4.447524 12 H 3.493699 2.200286 2.854212 2.861488 4.205020 13 H 2.816269 2.183472 2.816847 3.508557 4.614708 14 H 2.738363 2.183480 3.513077 4.144126 5.490248 15 H 2.144345 1.101467 2.149790 2.776791 4.042497 16 H 1.096484 2.186596 3.488155 4.749026 5.851443 17 H 1.097820 2.183497 2.798162 4.260810 5.086833 18 H 1.096353 2.188482 2.762690 4.162766 4.947770 6 7 8 9 10 6 H 0.000000 7 H 2.311182 0.000000 8 H 2.346194 1.775474 0.000000 9 H 3.441192 3.053889 2.510797 0.000000 10 H 3.501813 2.484230 3.061767 1.759373 0.000000 11 C 5.010896 2.864172 3.451113 3.500320 2.803790 12 H 4.574429 2.302517 3.064705 3.865684 3.194626 13 H 5.218699 3.116793 4.093117 3.795496 2.612050 14 H 6.037354 3.878562 4.282939 4.330828 3.801148 15 H 4.652562 3.186690 2.531158 2.508312 3.065332 16 H 6.644334 5.040252 4.869409 3.707274 3.810554 17 H 5.972370 4.554260 4.759654 3.045447 2.627935 18 H 5.829072 4.796225 4.324261 2.470126 3.151441 11 12 13 14 15 11 C 0.000000 12 H 1.095614 0.000000 13 H 1.098068 1.771008 0.000000 14 H 1.096504 1.766959 1.770734 0.000000 15 H 2.148030 2.496463 3.071260 2.508706 0.000000 16 H 2.761142 3.758735 3.158523 2.518730 2.495049 17 H 2.801161 3.828887 2.647211 3.102930 3.069327 18 H 3.488930 4.352167 3.827496 3.749287 2.494615 16 17 18 16 H 0.000000 17 H 1.771021 0.000000 18 H 1.772992 1.771102 0.000000 Stoichiometry C5H12O Framework group C1[X(C5H12O)] Deg. of freedom 48 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.131550 -1.020993 -0.021562 2 6 0 -1.033057 -0.008497 0.335909 3 6 0 0.332588 -0.498565 -0.181424 4 6 0 1.527239 0.335558 0.267174 5 8 0 2.706516 -0.321547 -0.192106 6 1 0 3.467312 0.220613 0.065112 7 1 0 1.464866 1.355761 -0.142764 8 1 0 1.526332 0.424055 1.367354 9 1 0 0.504593 -1.527161 0.161990 10 1 0 0.323690 -0.535311 -1.279849 11 6 0 -1.398736 1.389409 -0.189005 12 1 0 -0.678566 2.152828 0.125506 13 1 0 -1.434211 1.396668 -1.286476 14 1 0 -2.385332 1.698393 0.176340 15 1 0 -0.975823 0.047916 1.434441 16 1 0 -3.104626 -0.707286 0.374658 17 1 0 -2.232486 -1.121146 -1.110134 18 1 0 -1.906789 -2.014419 0.384117 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8075134 1.7179838 1.4718088 Standard basis: 6-31G(d) (6D, 7F) There are 114 symmetry adapted cartesian basis functions of A symmetry. There are 114 symmetry adapted basis functions of A symmetry. 114 basis functions, 216 primitive gaussians, 114 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 253.1942419509 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 114 RedAO= T EigKep= 3.54D-03 NBF= 114 NBsUse= 114 1.00D-06 EigRej= -1.00D+00 NBFU= 114 Initial guess from the checkpoint file: "/scratch/webmo-13362/556903/Gau-10272.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -272.973942748 A.U. after 1 cycles NFock= 1 Conv=0.35D-08 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 114 NBasis= 114 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 114 NOA= 25 NOB= 25 NVA= 89 NVB= 89 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 19 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=32737693. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 3.90D-15 1.75D-09 XBig12= 3.46D+01 2.67D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 3.90D-15 1.75D-09 XBig12= 1.34D+00 1.81D-01. 54 vectors produced by pass 2 Test12= 3.90D-15 1.75D-09 XBig12= 1.28D-02 2.16D-02. 54 vectors produced by pass 3 Test12= 3.90D-15 1.75D-09 XBig12= 1.90D-05 6.37D-04. 54 vectors produced by pass 4 Test12= 3.90D-15 1.75D-09 XBig12= 1.49D-08 1.52D-05. 17 vectors produced by pass 5 Test12= 3.90D-15 1.75D-09 XBig12= 8.98D-12 3.44D-07. 2 vectors produced by pass 6 Test12= 3.90D-15 1.75D-09 XBig12= 5.19D-15 7.56D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 289 with 57 vectors. Isotropic polarizability for W= 0.000000 57.78 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13677 -10.22486 -10.18776 -10.17259 -10.17180 Alpha occ. eigenvalues -- -10.17013 -1.00807 -0.80391 -0.72053 -0.67924 Alpha occ. eigenvalues -- -0.61368 -0.55682 -0.50274 -0.46891 -0.44039 Alpha occ. eigenvalues -- -0.42348 -0.41399 -0.38184 -0.37239 -0.35632 Alpha occ. eigenvalues -- -0.34031 -0.32265 -0.31868 -0.30999 -0.26082 Alpha virt. eigenvalues -- 0.07764 0.08540 0.12468 0.13006 0.14809 Alpha virt. eigenvalues -- 0.15555 0.16476 0.17057 0.18463 0.19440 Alpha virt. eigenvalues -- 0.19791 0.21967 0.23022 0.25244 0.25389 Alpha virt. eigenvalues -- 0.27762 0.28843 0.50432 0.51180 0.52171 Alpha virt. eigenvalues -- 0.53684 0.55635 0.59940 0.63740 0.65338 Alpha virt. eigenvalues -- 0.67766 0.72082 0.73249 0.74086 0.76365 Alpha virt. eigenvalues -- 0.80792 0.84134 0.85154 0.87553 0.88814 Alpha virt. eigenvalues -- 0.89914 0.90618 0.91793 0.92839 0.93925 Alpha virt. eigenvalues -- 0.95001 0.96676 0.98119 0.98731 1.00987 Alpha virt. eigenvalues -- 1.01679 1.11716 1.22990 1.30014 1.40086 Alpha virt. eigenvalues -- 1.43211 1.45529 1.46445 1.54666 1.63080 Alpha virt. eigenvalues -- 1.68910 1.74594 1.75846 1.79645 1.84967 Alpha virt. eigenvalues -- 1.87306 1.92179 1.95519 1.98689 2.00426 Alpha virt. eigenvalues -- 2.05652 2.06697 2.07998 2.11962 2.22023 Alpha virt. eigenvalues -- 2.24411 2.25824 2.30741 2.34769 2.40052 Alpha virt. eigenvalues -- 2.46350 2.47480 2.52391 2.54185 2.65458 Alpha virt. eigenvalues -- 2.70878 2.79663 2.90226 3.76385 4.14302 Alpha virt. eigenvalues -- 4.26816 4.28937 4.43530 4.58744 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.101490 0.381961 -0.044773 0.003869 -0.000043 0.000003 2 C 0.381961 4.858299 0.361134 -0.029360 0.002305 -0.000276 3 C -0.044773 0.361134 5.062666 0.378490 -0.049297 0.006553 4 C 0.003869 -0.029360 0.378490 4.817408 0.246380 -0.021772 5 O -0.000043 0.002305 -0.049297 0.246380 8.262040 0.229905 6 H 0.000003 -0.000276 0.006553 -0.021772 0.229905 0.404276 7 H -0.000088 -0.002675 -0.037900 0.362116 -0.038201 -0.004256 8 H 0.000017 0.000269 -0.046304 0.361364 -0.039135 -0.003531 9 H -0.005376 -0.032806 0.366074 -0.038669 0.003918 -0.000085 10 H -0.004169 -0.033037 0.361924 -0.037083 0.003447 -0.000141 11 C -0.054175 0.377016 -0.046972 -0.004169 0.000007 0.000011 12 H 0.004987 -0.028920 -0.004565 0.001342 -0.000026 0.000004 13 H -0.005054 -0.034782 -0.005382 -0.000459 -0.000008 0.000000 14 H -0.004670 -0.029751 0.004751 0.000104 -0.000000 -0.000000 15 H -0.045313 0.377710 -0.047953 -0.005963 -0.000020 0.000001 16 H 0.368747 -0.029384 0.004544 -0.000142 0.000000 -0.000000 17 H 0.372766 -0.034308 -0.005748 0.000015 -0.000000 0.000000 18 H 0.370317 -0.029623 -0.003888 -0.000008 -0.000001 0.000000 7 8 9 10 11 12 1 C -0.000088 0.000017 -0.005376 -0.004169 -0.054175 0.004987 2 C -0.002675 0.000269 -0.032806 -0.033037 0.377016 -0.028920 3 C -0.037900 -0.046304 0.366074 0.361924 -0.046972 -0.004565 4 C 0.362116 0.361364 -0.038669 -0.037083 -0.004169 0.001342 5 O -0.038201 -0.039135 0.003918 0.003447 0.000007 -0.000026 6 H -0.004256 -0.003531 -0.000085 -0.000141 0.000011 0.000004 7 H 0.658408 -0.060577 0.006739 -0.008380 0.002779 0.002936 8 H -0.060577 0.668561 -0.007447 0.006819 -0.000808 0.000265 9 H 0.006739 -0.007447 0.595744 -0.037577 0.005476 -0.000043 10 H -0.008380 0.006819 -0.037577 0.602096 -0.008017 -0.000085 11 C 0.002779 -0.000808 0.005476 -0.008017 5.116153 0.370041 12 H 0.002936 0.000265 -0.000043 -0.000085 0.370041 0.578606 13 H 0.000356 0.000078 -0.000013 0.005420 0.371885 -0.031951 14 H -0.000028 -0.000048 -0.000148 -0.000054 0.369617 -0.030265 15 H -0.000414 0.006769 -0.003748 0.006371 -0.049365 -0.003503 16 H 0.000005 0.000003 0.000049 -0.000064 -0.003723 -0.000024 17 H 0.000004 0.000008 -0.000278 0.004582 -0.005483 -0.000037 18 H -0.000002 -0.000004 0.004911 -0.000274 0.005246 -0.000185 13 14 15 16 17 18 1 C -0.005054 -0.004670 -0.045313 0.368747 0.372766 0.370317 2 C -0.034782 -0.029751 0.377710 -0.029384 -0.034308 -0.029623 3 C -0.005382 0.004751 -0.047953 0.004544 -0.005748 -0.003888 4 C -0.000459 0.000104 -0.005963 -0.000142 0.000015 -0.000008 5 O -0.000008 -0.000000 -0.000020 0.000000 -0.000000 -0.000001 6 H 0.000000 -0.000000 0.000001 -0.000000 0.000000 0.000000 7 H 0.000356 -0.000028 -0.000414 0.000005 0.000004 -0.000002 8 H 0.000078 -0.000048 0.006769 0.000003 0.000008 -0.000004 9 H -0.000013 -0.000148 -0.003748 0.000049 -0.000278 0.004911 10 H 0.005420 -0.000054 0.006371 -0.000064 0.004582 -0.000274 11 C 0.371885 0.369617 -0.049365 -0.003723 -0.005483 0.005246 12 H -0.031951 -0.030265 -0.003503 -0.000024 -0.000037 -0.000185 13 H 0.579925 -0.031301 0.005903 -0.000218 0.004766 -0.000052 14 H -0.031301 0.579862 -0.003118 0.004489 -0.000214 -0.000015 15 H 0.005903 -0.003118 0.643537 -0.003422 0.005847 -0.003406 16 H -0.000218 0.004489 -0.003422 0.582245 -0.031872 -0.030002 17 H 0.004766 -0.000214 0.005847 -0.031872 0.580803 -0.031256 18 H -0.000052 -0.000015 -0.003406 -0.030002 -0.031256 0.576429 Mulliken charges: 1 1 C -0.440496 2 C -0.073771 3 C -0.253353 4 C -0.033466 5 O -0.621269 6 H 0.389308 7 H 0.119178 8 H 0.113700 9 H 0.143281 10 H 0.138224 11 C -0.445518 12 H 0.141427 13 H 0.140889 14 H 0.140789 15 H 0.120086 16 H 0.138770 17 H 0.140407 18 H 0.141814 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019505 2 C 0.046315 3 C 0.028152 4 C 0.199412 5 O -0.231962 11 C -0.022413 APT charges: 1 1 C 0.076894 2 C 0.158892 3 C 0.056026 4 C 0.553029 5 O -0.596971 6 H 0.225399 7 H -0.093941 8 H -0.103449 9 H -0.037737 10 H -0.037681 11 C 0.060964 12 H -0.029806 13 H -0.024128 14 H -0.032287 15 H -0.080707 16 H -0.038580 17 H -0.025651 18 H -0.030266 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.017603 2 C 0.078184 3 C -0.019392 4 C 0.355639 5 O -0.371572 11 C -0.025257 Electronic spatial extent (au): = 852.7538 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0084 Y= 1.3083 Z= 0.7893 Tot= 1.5280 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.1033 YY= -40.2708 ZZ= -39.8187 XY= 4.2136 XZ= 2.1176 YZ= -0.1815 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9610 YY= -1.2065 ZZ= -0.7545 XY= 4.2136 XZ= 2.1176 YZ= -0.1815 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 34.1860 YYY= -1.8388 ZZZ= -1.1359 XYY= 4.4889 XXY= 13.6167 XXZ= 6.9494 XZZ= 3.1353 YZZ= -0.3893 YYZ= 0.6017 XYZ= -0.5251 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -658.3813 YYYY= -239.3806 ZZZZ= -86.5431 XXXY= 32.4227 XXXZ= 12.3147 YYYX= 0.4247 YYYZ= -0.8125 ZZZX= 0.9235 ZZZY= 0.2916 XXYY= -174.1693 XXZZ= -146.4826 YYZZ= -55.5729 XXYZ= 0.1959 YYXZ= -1.5530 ZZXY= -0.2418 N-N= 2.531942419509D+02 E-N=-1.140582283042D+03 KE= 2.703578134967D+02 Exact polarizability: 66.338 0.863 56.003 0.198 0.510 51.012 Approx polarizability: 78.732 -0.412 74.866 -0.588 1.246 74.526 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -5.9959 -2.9947 -0.0014 -0.0014 -0.0010 7.9409 Low frequencies --- 79.8490 112.1493 187.6818 Diagonal vibrational polarizability: 7.3031031 19.9810383 58.4864285 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 79.8478 112.1485 187.6812 Red. masses -- 2.0480 2.5644 2.8218 Frc consts -- 0.0077 0.0190 0.0586 IR Inten -- 8.5141 0.0660 2.1193 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.06 -0.05 0.04 -0.10 -0.14 0.07 0.10 2 6 -0.00 0.04 -0.02 -0.03 -0.03 0.05 0.04 -0.08 -0.05 3 6 0.00 0.04 -0.02 -0.00 -0.12 0.21 -0.01 -0.13 -0.14 4 6 0.03 -0.11 0.20 -0.02 -0.01 0.05 -0.09 -0.06 -0.03 5 8 -0.00 0.05 -0.11 -0.03 0.11 -0.14 0.06 0.16 0.08 6 1 0.02 -0.07 0.09 -0.04 0.17 -0.23 -0.07 0.27 0.21 7 1 -0.00 0.03 0.56 -0.18 -0.02 0.05 -0.18 -0.04 0.03 8 1 0.09 -0.51 0.23 0.14 -0.01 0.05 -0.22 -0.11 -0.02 9 1 -0.08 -0.04 -0.20 -0.01 -0.06 0.40 0.00 -0.14 -0.20 10 1 0.07 0.24 -0.03 0.03 -0.32 0.22 -0.01 -0.05 -0.15 11 6 -0.04 -0.00 -0.11 0.13 -0.01 -0.02 0.15 -0.03 -0.01 12 1 -0.01 0.02 -0.23 0.05 -0.03 0.18 0.23 -0.10 -0.03 13 1 -0.12 -0.10 -0.10 0.41 0.01 -0.03 0.10 -0.02 -0.01 14 1 -0.01 0.03 -0.06 0.04 -0.01 -0.27 0.19 0.06 0.04 15 1 0.01 0.11 -0.02 -0.17 -0.02 0.06 0.16 -0.08 -0.06 16 1 0.00 0.03 0.01 -0.07 0.09 -0.20 -0.01 0.15 0.36 17 1 0.03 -0.11 0.07 0.08 0.07 -0.11 -0.41 0.17 0.12 18 1 0.01 0.04 0.16 -0.15 0.02 -0.09 -0.16 0.01 -0.03 4 5 6 A A A Frequencies -- 229.9104 254.1351 285.3412 Red. masses -- 1.0551 1.1218 1.0881 Frc consts -- 0.0329 0.0427 0.0522 IR Inten -- 0.7652 0.7428 119.2275 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.03 0.01 -0.03 0.04 0.00 0.00 -0.01 2 6 -0.00 0.01 -0.00 0.00 -0.00 -0.01 -0.00 -0.00 0.01 3 6 -0.00 0.03 -0.01 -0.02 0.01 -0.06 0.00 -0.01 0.02 4 6 0.01 0.00 0.01 -0.03 -0.00 -0.02 -0.00 0.02 -0.04 5 8 -0.01 -0.02 -0.01 -0.01 0.00 0.01 -0.00 0.03 -0.05 6 1 0.01 -0.08 0.05 -0.02 -0.03 0.10 0.06 -0.48 0.85 7 1 0.03 0.01 0.04 -0.01 0.01 -0.00 -0.02 0.02 -0.05 8 1 0.01 -0.03 0.01 -0.06 -0.03 -0.02 0.01 0.04 -0.04 9 1 0.00 0.02 -0.03 -0.00 -0.01 -0.13 0.02 0.01 0.09 10 1 0.00 0.05 -0.01 -0.05 0.09 -0.06 -0.01 -0.09 0.03 11 6 -0.01 0.00 -0.03 0.04 0.02 0.02 -0.00 -0.00 0.01 12 1 -0.23 0.08 0.30 -0.12 0.04 0.34 0.02 -0.01 -0.03 13 1 0.41 0.08 -0.04 0.39 0.14 0.01 -0.05 -0.01 0.01 14 1 -0.19 -0.16 -0.39 -0.10 -0.10 -0.26 0.02 0.01 0.04 15 1 0.01 0.03 -0.00 0.03 -0.01 -0.01 -0.01 -0.00 0.01 16 1 0.08 -0.20 0.37 -0.06 0.17 -0.30 -0.00 -0.00 -0.01 17 1 -0.27 0.24 0.03 0.27 -0.38 0.05 0.01 0.01 -0.01 18 1 0.22 -0.09 -0.27 -0.15 0.09 0.42 -0.00 -0.00 -0.02 7 8 9 A A A Frequencies -- 327.7946 385.0096 441.6994 Red. masses -- 2.7238 2.3934 2.4253 Frc consts -- 0.1724 0.2090 0.2788 IR Inten -- 2.4109 3.1822 0.2682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.11 -0.01 0.14 -0.05 0.01 0.15 0.16 -0.03 2 6 -0.00 0.01 -0.02 -0.00 0.12 -0.07 0.13 0.03 0.16 3 6 0.05 -0.06 0.02 -0.05 -0.14 0.01 -0.03 -0.05 -0.04 4 6 0.11 -0.07 -0.03 -0.08 -0.14 -0.04 -0.10 -0.05 -0.03 5 8 0.20 0.02 0.01 0.04 0.04 0.02 -0.07 0.01 0.02 6 1 0.12 0.11 0.04 -0.07 0.18 0.06 -0.10 0.05 0.04 7 1 0.06 -0.08 -0.05 -0.18 -0.14 -0.03 -0.15 -0.05 -0.02 8 1 0.12 -0.04 -0.04 -0.12 -0.13 -0.04 -0.16 -0.06 -0.03 9 1 -0.04 -0.05 0.11 -0.23 -0.09 0.23 -0.03 -0.09 -0.15 10 1 0.05 -0.16 0.02 -0.02 -0.36 0.01 -0.18 0.06 -0.04 11 6 -0.22 -0.03 0.02 -0.05 0.17 0.02 -0.04 -0.10 -0.02 12 1 -0.46 0.15 0.15 -0.06 0.15 0.10 -0.21 0.13 -0.17 13 1 -0.12 0.04 0.02 -0.12 0.33 0.03 -0.02 -0.36 -0.02 14 1 -0.34 -0.32 -0.06 -0.03 0.08 0.14 -0.12 -0.25 -0.12 15 1 -0.01 0.01 -0.02 0.02 0.14 -0.08 0.19 0.03 0.15 16 1 -0.08 0.33 -0.09 0.09 -0.28 0.06 0.10 0.16 -0.18 17 1 -0.07 0.06 -0.01 0.12 -0.12 0.02 0.36 0.35 -0.07 18 1 -0.34 0.10 0.07 0.41 0.02 0.03 0.01 0.07 -0.17 10 11 12 A A A Frequencies -- 471.5743 801.7847 837.7326 Red. masses -- 2.5481 1.2718 2.1595 Frc consts -- 0.3339 0.4817 0.8929 IR Inten -- 7.8152 0.1387 5.4768 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.06 -0.02 -0.02 -0.02 -0.00 -0.10 -0.10 0.02 2 6 -0.14 0.03 0.18 0.02 -0.01 0.02 0.03 -0.01 0.14 3 6 -0.14 0.06 0.00 0.05 -0.08 0.06 0.12 -0.08 -0.09 4 6 0.04 -0.07 -0.08 0.00 -0.02 0.04 0.02 0.04 -0.01 5 8 0.18 0.03 0.01 -0.02 0.01 -0.01 -0.04 -0.00 0.01 6 1 0.04 0.16 0.11 0.00 -0.04 0.02 0.04 -0.08 -0.07 7 1 0.06 -0.07 -0.08 -0.23 -0.18 -0.33 0.07 0.12 0.19 8 1 0.03 -0.06 -0.08 0.17 0.39 0.01 -0.12 -0.20 0.01 9 1 -0.17 -0.02 -0.24 0.01 -0.26 -0.48 0.30 0.02 0.10 10 1 -0.39 0.27 -0.01 0.08 0.49 0.03 0.09 -0.27 -0.08 11 6 0.04 0.01 -0.03 -0.01 0.08 -0.03 -0.04 0.17 -0.02 12 1 0.17 -0.07 -0.13 -0.07 0.14 -0.04 -0.08 0.29 -0.20 13 1 0.16 -0.23 -0.03 -0.07 0.10 -0.03 0.03 -0.10 -0.02 14 1 0.07 0.28 -0.19 -0.02 -0.01 0.02 -0.08 0.24 -0.19 15 1 -0.19 0.03 0.18 -0.07 0.03 0.02 0.23 -0.04 0.12 16 1 -0.13 -0.28 -0.12 -0.02 -0.03 0.01 -0.22 -0.19 -0.19 17 1 0.15 0.06 -0.05 -0.03 -0.02 -0.00 0.16 0.12 -0.03 18 1 0.09 -0.08 -0.13 -0.02 -0.03 -0.01 -0.19 -0.20 -0.18 13 14 15 A A A Frequencies -- 938.4463 952.2107 974.2690 Red. masses -- 1.2203 1.7779 1.4321 Frc consts -- 0.6332 0.9498 0.8009 IR Inten -- 2.0342 9.1340 0.1441 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.08 -0.01 0.12 0.02 0.11 0.01 -0.00 2 6 -0.05 -0.03 -0.00 -0.12 0.04 -0.02 -0.04 -0.08 0.00 3 6 0.00 -0.03 -0.02 0.04 -0.10 -0.09 0.03 0.02 0.00 4 6 0.01 0.02 0.01 0.04 0.04 0.06 -0.01 -0.03 -0.00 5 8 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.00 0.00 -0.00 6 1 0.03 -0.04 -0.02 0.12 -0.14 -0.08 -0.04 0.04 0.03 7 1 0.03 0.02 0.01 -0.03 -0.02 -0.09 -0.03 -0.06 -0.06 8 1 0.01 0.01 0.01 0.08 0.20 0.05 -0.01 0.03 -0.01 9 1 0.06 -0.03 -0.05 -0.05 -0.10 -0.04 -0.02 0.02 0.03 10 1 0.00 0.00 -0.02 0.32 -0.10 -0.10 0.10 -0.02 0.00 11 6 -0.04 -0.03 -0.06 -0.04 -0.06 0.06 -0.11 0.06 0.01 12 1 0.15 -0.36 0.29 0.12 -0.17 -0.03 0.19 -0.19 -0.05 13 1 -0.01 0.45 -0.06 0.15 -0.28 0.05 0.19 -0.11 -0.00 14 1 0.08 0.12 0.14 -0.03 0.21 -0.16 -0.05 0.55 -0.26 15 1 0.07 0.35 -0.03 0.05 -0.12 -0.02 -0.06 -0.29 0.02 16 1 -0.06 0.03 -0.17 -0.19 -0.33 -0.07 0.30 0.40 0.15 17 1 0.32 0.36 0.01 0.19 -0.06 0.02 -0.15 0.04 0.02 18 1 -0.16 -0.15 -0.21 0.45 0.25 0.08 -0.21 -0.04 0.06 16 17 18 A A A Frequencies -- 1003.8994 1037.2147 1071.7724 Red. masses -- 1.4231 2.4830 4.3408 Frc consts -- 0.8450 1.5738 2.9378 IR Inten -- 0.7087 0.2640 94.4229 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.07 0.02 -0.05 0.03 -0.01 0.00 -0.05 -0.04 2 6 0.06 0.06 -0.03 -0.04 0.07 0.03 0.03 0.07 0.01 3 6 -0.02 0.10 -0.02 0.23 0.10 0.06 -0.04 -0.06 -0.03 4 6 -0.01 -0.08 0.04 -0.04 -0.16 -0.13 0.37 -0.11 -0.09 5 8 -0.00 0.01 -0.02 -0.06 0.01 0.02 -0.24 0.16 0.11 6 1 -0.09 0.09 0.07 -0.33 0.30 0.19 0.06 -0.19 -0.11 7 1 -0.09 -0.20 -0.26 -0.05 -0.12 -0.04 0.28 -0.05 -0.02 8 1 0.09 0.26 0.02 -0.10 -0.26 -0.12 0.29 -0.07 -0.07 9 1 -0.41 0.11 0.19 0.40 0.11 -0.01 -0.44 -0.14 -0.06 10 1 0.38 -0.05 -0.01 0.25 0.15 0.05 -0.38 -0.13 -0.03 11 6 0.00 -0.03 0.04 -0.02 -0.06 0.01 -0.02 -0.03 0.01 12 1 0.04 -0.03 -0.04 0.09 -0.22 0.11 0.06 -0.12 0.05 13 1 0.09 -0.16 0.03 0.04 0.05 0.01 0.05 -0.01 0.01 14 1 -0.01 0.05 -0.07 0.03 0.08 0.03 0.00 0.05 0.00 15 1 0.42 0.04 -0.05 -0.24 0.20 0.03 -0.06 0.11 0.01 16 1 -0.10 -0.02 -0.14 -0.11 -0.16 -0.00 0.09 0.11 0.06 17 1 0.11 0.14 -0.01 -0.02 -0.09 -0.00 -0.18 -0.08 -0.02 18 1 -0.21 -0.18 -0.15 0.15 0.10 0.05 -0.13 -0.05 0.02 19 20 21 A A A Frequencies -- 1147.0113 1198.2103 1206.1731 Red. masses -- 1.9851 1.7212 1.7480 Frc consts -- 1.5387 1.4559 1.4984 IR Inten -- 0.4547 2.3512 1.5785 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.08 -0.08 -0.05 0.01 0.01 -0.07 0.05 -0.08 2 6 0.05 0.20 0.05 0.11 0.00 -0.10 0.14 -0.05 0.11 3 6 0.07 -0.07 -0.03 -0.04 -0.04 0.12 -0.02 0.03 -0.01 4 6 -0.07 0.07 0.03 -0.01 0.07 -0.10 -0.00 -0.03 0.06 5 8 0.04 -0.02 -0.01 0.01 -0.03 0.03 0.01 0.01 -0.02 6 1 0.26 -0.24 -0.16 -0.06 0.06 0.04 -0.01 0.01 0.01 7 1 -0.24 0.06 0.05 -0.18 0.22 0.29 0.12 -0.10 -0.13 8 1 -0.24 -0.01 0.03 0.29 -0.32 -0.07 -0.13 0.19 0.05 9 1 -0.12 -0.09 -0.05 -0.07 -0.13 -0.16 -0.00 0.07 0.10 10 1 -0.12 0.01 -0.03 -0.11 0.27 0.11 -0.23 -0.10 -0.00 11 6 -0.03 -0.08 0.04 -0.07 -0.01 0.04 -0.08 -0.01 -0.09 12 1 0.12 -0.24 0.09 0.13 -0.15 -0.05 0.09 -0.26 0.17 13 1 0.13 -0.08 0.04 0.17 -0.12 0.03 0.05 0.37 -0.08 14 1 0.03 0.15 0.01 -0.03 0.29 -0.13 0.06 0.22 0.08 15 1 -0.13 0.45 0.05 0.40 -0.00 -0.11 0.32 -0.14 0.10 16 1 0.14 0.15 0.10 -0.13 -0.15 -0.07 -0.08 -0.23 0.10 17 1 -0.35 -0.15 -0.04 0.08 -0.04 -0.00 -0.13 -0.33 -0.03 18 1 -0.22 -0.08 0.06 0.10 0.02 -0.05 0.26 0.20 0.14 22 23 24 A A A Frequencies -- 1256.9898 1263.4012 1332.3651 Red. masses -- 1.2229 1.3164 1.1335 Frc consts -- 1.1384 1.2380 1.1856 IR Inten -- 9.8168 40.6468 1.1220 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.01 0.01 0.02 -0.02 -0.05 0.01 -0.00 -0.01 2 6 0.02 0.03 -0.07 -0.03 0.04 0.09 -0.01 0.02 0.03 3 6 -0.03 -0.05 0.01 -0.04 -0.06 -0.06 -0.01 -0.04 0.06 4 6 0.01 -0.01 0.06 -0.00 0.05 -0.00 -0.00 0.02 -0.05 5 8 -0.01 -0.01 -0.04 -0.01 -0.04 -0.00 -0.00 0.01 -0.01 6 1 -0.26 0.27 0.16 -0.37 0.37 0.24 0.02 -0.01 -0.02 7 1 0.60 -0.04 -0.11 0.09 0.12 0.12 0.50 0.09 0.05 8 1 -0.18 0.20 0.06 0.60 0.00 -0.00 -0.49 -0.09 -0.03 9 1 0.37 -0.02 -0.08 0.02 -0.03 -0.00 -0.32 -0.14 -0.10 10 1 -0.28 -0.00 0.01 0.34 -0.05 -0.06 0.49 0.21 0.05 11 6 -0.02 0.00 0.06 0.01 -0.01 -0.03 0.00 -0.00 -0.03 12 1 0.07 -0.02 -0.08 -0.03 -0.02 0.08 -0.01 -0.03 0.06 13 1 0.09 -0.19 0.05 -0.04 0.08 -0.02 -0.02 0.05 -0.02 14 1 -0.06 0.05 -0.10 0.03 -0.05 0.07 0.02 -0.05 0.06 15 1 0.02 0.25 -0.08 0.12 0.09 0.07 0.11 -0.17 0.04 16 1 -0.01 0.02 -0.04 0.11 0.07 0.10 0.02 0.00 0.03 17 1 -0.01 0.02 -0.00 -0.17 -0.09 -0.02 -0.02 -0.01 -0.00 18 1 -0.03 -0.04 -0.04 -0.06 0.03 0.09 -0.03 0.00 0.03 25 26 27 A A A Frequencies -- 1337.0490 1384.0241 1398.1905 Red. masses -- 1.2620 1.3683 1.4900 Frc consts -- 1.3292 1.5443 1.7162 IR Inten -- 15.9093 1.9819 8.9059 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.05 -0.01 0.03 -0.04 0.03 -0.01 -0.02 2 6 -0.06 -0.02 0.01 0.00 -0.16 0.02 -0.15 0.01 -0.00 3 6 -0.09 0.01 0.03 0.02 0.02 -0.01 0.12 0.00 0.03 4 6 -0.00 -0.06 -0.02 0.01 0.02 -0.01 0.02 0.02 0.02 5 8 0.00 0.04 0.02 -0.00 -0.01 -0.01 -0.00 -0.02 -0.01 6 1 0.26 -0.26 -0.16 -0.06 0.05 0.04 -0.13 0.12 0.08 7 1 -0.04 -0.07 -0.05 0.00 0.03 0.02 -0.09 0.01 0.01 8 1 -0.00 -0.04 -0.02 -0.11 -0.03 -0.00 -0.15 0.02 0.02 9 1 0.55 0.09 -0.02 -0.40 -0.04 0.01 -0.23 -0.07 -0.00 10 1 0.27 0.05 0.02 0.09 -0.04 -0.01 -0.49 0.01 0.03 11 6 0.01 0.01 0.01 0.01 0.01 0.05 0.04 -0.01 -0.01 12 1 -0.00 0.02 0.01 -0.06 0.17 -0.14 -0.09 0.08 0.05 13 1 -0.02 -0.07 0.01 -0.03 0.00 0.04 -0.16 0.04 -0.01 14 1 -0.02 -0.05 -0.01 -0.04 0.12 -0.16 0.01 -0.04 -0.04 15 1 0.52 0.30 -0.03 -0.06 0.78 -0.03 0.70 -0.10 -0.04 16 1 0.10 0.09 0.09 0.05 -0.01 0.14 0.06 0.07 0.01 17 1 -0.09 -0.04 -0.03 0.06 -0.09 -0.03 -0.10 0.05 -0.02 18 1 0.03 0.06 0.09 0.12 0.09 0.06 -0.02 0.04 0.09 28 29 30 A A A Frequencies -- 1430.3069 1449.3278 1479.8770 Red. masses -- 1.2670 1.2288 1.4566 Frc consts -- 1.5272 1.5207 1.8796 IR Inten -- 4.6011 2.9232 8.0579 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.08 -0.02 0.07 0.06 0.02 -0.01 -0.00 -0.00 2 6 0.02 0.04 -0.00 -0.01 0.01 -0.00 -0.01 -0.01 0.00 3 6 -0.01 -0.01 -0.00 -0.02 -0.01 0.00 0.08 0.00 -0.01 4 6 0.00 -0.00 0.00 -0.01 -0.01 -0.00 -0.16 -0.05 -0.02 5 8 -0.00 0.00 -0.00 0.00 0.01 0.00 0.01 0.05 0.03 6 1 -0.00 0.00 0.00 0.04 -0.03 -0.02 0.27 -0.26 -0.16 7 1 0.02 -0.00 -0.00 0.06 -0.01 -0.01 0.60 0.02 0.06 8 1 -0.01 0.01 0.00 0.02 -0.00 -0.00 0.56 0.10 -0.04 9 1 0.08 0.01 0.00 0.08 0.03 0.05 -0.19 -0.00 0.09 10 1 0.02 0.03 -0.00 0.04 0.07 0.00 -0.18 0.07 0.00 11 6 0.02 -0.09 0.03 0.03 -0.09 0.04 0.00 0.01 0.01 12 1 -0.20 0.22 -0.19 -0.21 0.25 -0.21 0.05 -0.03 -0.02 13 1 -0.07 0.39 0.02 -0.14 0.41 0.04 -0.06 0.03 0.00 14 1 0.06 0.32 -0.17 0.04 0.33 -0.26 -0.05 -0.07 -0.08 15 1 -0.04 -0.13 0.01 0.00 -0.03 -0.01 0.02 0.01 -0.00 16 1 0.15 0.37 0.14 -0.14 -0.30 -0.18 0.01 0.01 0.04 17 1 0.29 0.32 -0.07 -0.30 -0.24 0.08 0.05 0.03 -0.01 18 1 0.36 0.11 0.17 -0.32 -0.12 -0.16 0.03 0.02 0.03 31 32 33 A A A Frequencies -- 1514.9120 1520.9504 1528.4006 Red. masses -- 1.0705 1.0521 1.0672 Frc consts -- 1.4475 1.4339 1.4688 IR Inten -- 0.1405 0.9645 2.0819 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.01 0.01 0.00 -0.04 0.02 -0.02 0.02 2 6 0.01 0.01 0.00 0.00 0.01 -0.00 -0.01 -0.03 0.01 3 6 -0.01 -0.05 -0.03 -0.00 -0.02 -0.02 0.00 -0.04 -0.03 4 6 0.02 0.01 0.01 0.02 0.01 0.00 0.01 0.01 0.00 5 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 6 1 -0.02 0.02 0.01 -0.02 0.02 0.01 -0.00 0.00 0.00 7 1 -0.03 -0.04 -0.10 -0.07 -0.02 -0.06 0.01 -0.04 -0.09 8 1 -0.02 -0.11 0.01 -0.04 -0.07 0.01 -0.00 -0.10 0.01 9 1 0.03 0.12 0.40 0.02 0.08 0.24 -0.04 0.12 0.43 10 1 -0.04 0.42 -0.03 -0.03 0.25 -0.02 -0.04 0.43 -0.03 11 6 0.03 0.01 -0.00 -0.01 0.01 0.03 -0.03 0.00 -0.01 12 1 0.00 -0.10 0.28 0.27 -0.13 -0.30 -0.03 0.08 -0.15 13 1 -0.39 -0.13 0.01 0.04 0.22 0.02 0.32 0.02 -0.02 14 1 -0.06 0.06 -0.24 -0.16 -0.28 -0.16 0.07 -0.03 0.25 15 1 -0.02 -0.01 0.00 -0.02 -0.04 0.00 0.01 0.07 0.00 16 1 0.09 0.14 0.16 0.02 -0.33 0.27 -0.09 0.16 -0.38 17 1 0.22 -0.30 0.01 0.15 0.24 -0.06 -0.34 0.14 0.03 18 1 0.04 -0.10 -0.29 -0.31 0.08 0.35 0.25 0.05 0.03 34 35 36 A A A Frequencies -- 1535.8702 1540.5967 1558.6659 Red. masses -- 1.0561 1.0473 1.0880 Frc consts -- 1.4678 1.4645 1.5573 IR Inten -- 2.8266 11.1337 2.8442 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 0.02 -0.01 -0.02 0.00 -0.00 -0.00 2 6 -0.04 0.01 -0.01 0.02 -0.01 -0.02 0.00 -0.01 -0.00 3 6 0.01 -0.01 -0.00 -0.01 -0.01 -0.00 -0.01 -0.01 -0.01 4 6 -0.00 -0.01 -0.00 -0.01 0.00 0.00 0.02 -0.07 -0.04 5 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.01 -0.00 6 1 0.01 -0.01 -0.00 0.01 -0.01 -0.01 -0.01 0.01 0.01 7 1 0.02 0.00 0.02 0.05 -0.03 -0.08 -0.11 0.23 0.64 8 1 0.01 0.03 -0.00 0.03 -0.07 0.01 -0.12 0.67 -0.07 9 1 0.01 0.02 0.08 0.01 0.03 0.09 0.03 0.05 0.15 10 1 -0.05 0.09 -0.01 -0.03 0.09 -0.01 0.00 0.16 -0.01 11 6 -0.03 -0.02 -0.01 0.01 -0.01 -0.03 0.00 0.00 -0.00 12 1 -0.19 0.21 -0.15 -0.31 0.13 0.41 -0.01 -0.01 0.05 13 1 0.46 -0.01 -0.02 -0.11 -0.32 -0.02 -0.04 -0.04 0.00 14 1 0.18 0.08 0.43 0.18 0.35 0.13 0.00 0.02 -0.01 15 1 0.05 -0.01 -0.02 -0.07 0.03 -0.03 -0.02 0.02 -0.00 16 1 0.13 -0.05 0.37 -0.05 -0.29 0.06 -0.01 -0.02 -0.01 17 1 0.36 -0.27 -0.01 -0.01 0.32 -0.04 -0.01 0.04 -0.00 18 1 -0.20 -0.10 -0.18 -0.20 0.11 0.38 -0.00 0.01 0.04 37 38 39 A A A Frequencies -- 2975.6566 3002.7812 3011.6908 Red. masses -- 1.0626 1.0825 1.0980 Frc consts -- 5.5433 5.7506 5.8679 IR Inten -- 52.4241 22.9691 47.8388 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 2 6 0.00 0.00 0.01 -0.00 -0.00 -0.08 0.00 -0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 4 6 -0.00 -0.03 -0.06 -0.00 -0.01 -0.00 0.00 -0.07 0.06 5 8 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 6 1 0.00 -0.01 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 7 1 -0.02 0.34 -0.16 -0.00 0.09 -0.04 -0.04 0.83 -0.35 8 1 0.01 0.05 0.91 0.00 0.00 0.08 -0.01 -0.04 -0.35 9 1 0.00 -0.00 0.00 0.00 0.01 0.00 0.02 -0.12 0.04 10 1 0.00 -0.00 -0.06 -0.00 -0.00 -0.15 -0.00 0.01 0.14 11 6 0.00 0.00 -0.00 0.00 0.00 0.01 0.00 0.01 -0.00 12 1 -0.01 -0.01 -0.01 -0.03 -0.03 -0.01 -0.07 -0.07 -0.03 13 1 0.00 0.00 0.01 -0.00 -0.00 -0.09 0.00 0.00 0.06 14 1 0.00 0.00 -0.00 0.04 -0.01 -0.01 0.03 -0.01 -0.01 15 1 -0.01 -0.01 -0.11 0.05 0.05 0.96 -0.00 -0.00 -0.04 16 1 0.00 -0.00 -0.00 0.04 -0.02 -0.01 -0.00 -0.00 0.00 17 1 0.00 0.00 0.01 -0.01 -0.01 -0.08 -0.00 -0.00 -0.00 18 1 0.00 -0.00 0.00 -0.01 0.04 -0.01 0.00 -0.00 0.00 40 41 42 A A A Frequencies -- 3034.4381 3036.4364 3042.7253 Red. masses -- 1.0511 1.0399 1.0420 Frc consts -- 5.7024 5.6491 5.6841 IR Inten -- 15.4275 45.4036 29.8898 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.02 0.02 0.01 -0.02 -0.02 -0.01 2 6 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 -0.01 3 6 0.01 -0.04 -0.04 -0.00 0.02 0.02 0.00 -0.02 -0.02 4 6 0.00 -0.00 -0.00 -0.00 0.01 -0.00 0.00 0.00 -0.01 5 8 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 6 1 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 0.00 7 1 -0.00 0.00 -0.00 0.00 -0.06 0.03 0.00 -0.05 0.02 8 1 0.00 0.00 0.05 -0.00 0.00 -0.01 0.00 0.00 0.04 9 1 -0.07 0.47 -0.17 0.03 -0.20 0.07 -0.05 0.29 -0.10 10 1 0.01 0.01 0.61 -0.00 -0.00 -0.31 0.00 0.00 0.33 11 6 0.00 -0.00 0.00 -0.01 0.03 -0.02 -0.01 0.03 -0.02 12 1 0.01 0.01 0.00 -0.23 -0.23 -0.10 -0.22 -0.22 -0.10 13 1 -0.00 -0.00 -0.04 0.01 0.01 0.52 0.01 0.00 0.45 14 1 -0.01 0.00 0.00 0.36 -0.10 -0.14 0.33 -0.10 -0.13 15 1 0.00 0.00 0.08 -0.00 0.00 -0.03 0.00 0.00 0.07 16 1 -0.27 0.10 0.12 -0.27 0.09 0.12 0.28 -0.10 -0.12 17 1 -0.03 -0.03 -0.40 -0.03 -0.03 -0.36 0.03 0.03 0.37 18 1 0.07 -0.28 0.12 0.07 -0.26 0.11 -0.07 0.28 -0.12 43 44 45 A A A Frequencies -- 3078.3754 3098.5627 3105.1279 Red. masses -- 1.1042 1.1015 1.1008 Frc consts -- 6.1652 6.2311 6.2534 IR Inten -- 39.9917 4.1410 80.8250 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 -0.01 0.02 0.00 -0.06 0.01 0.02 -0.06 2 6 0.00 -0.00 0.01 -0.00 -0.00 -0.00 -0.00 -0.00 -0.01 3 6 0.01 -0.06 0.07 -0.00 0.00 -0.00 -0.00 0.01 -0.01 4 6 0.00 -0.01 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 5 8 0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 6 1 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 7 1 -0.00 0.14 -0.06 0.00 -0.01 0.00 -0.00 -0.01 0.00 8 1 -0.01 -0.01 -0.11 0.00 0.00 0.00 0.00 0.00 0.02 9 1 -0.11 0.71 -0.23 0.00 -0.02 0.00 0.02 -0.09 0.03 10 1 -0.01 -0.03 -0.59 -0.00 -0.00 0.01 -0.00 0.00 0.10 11 6 0.00 -0.00 -0.01 -0.03 0.02 0.06 0.02 -0.02 -0.05 12 1 0.01 0.01 0.00 -0.12 -0.11 -0.03 0.10 0.10 0.03 13 1 0.00 0.00 0.03 -0.02 -0.00 -0.49 0.02 -0.00 0.45 14 1 -0.07 0.02 0.02 0.46 -0.13 -0.16 -0.41 0.12 0.15 15 1 -0.00 -0.00 -0.09 0.00 0.00 0.00 0.01 0.01 0.16 16 1 -0.01 0.01 -0.00 -0.37 0.13 0.14 -0.27 0.09 0.10 17 1 0.01 0.01 0.10 0.05 0.04 0.50 0.05 0.05 0.53 18 1 0.03 -0.10 0.04 0.05 -0.19 0.07 0.08 -0.33 0.13 46 47 48 A A A Frequencies -- 3109.6675 3112.7528 3751.0883 Red. masses -- 1.1025 1.1013 1.0664 Frc consts -- 6.2812 6.2868 8.8407 IR Inten -- 39.6300 47.3470 9.7133 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.07 0.01 -0.02 0.02 -0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 4 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 8 0.00 0.00 -0.00 0.00 0.00 0.00 -0.05 -0.03 -0.02 6 1 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.79 0.55 0.26 7 1 -0.00 0.03 -0.01 -0.00 0.05 -0.02 0.00 0.00 -0.00 8 1 -0.00 -0.00 -0.00 0.00 -0.00 -0.01 0.00 -0.00 0.00 9 1 -0.01 0.06 -0.02 0.00 -0.01 0.00 0.00 0.00 -0.00 10 1 -0.00 -0.00 -0.03 -0.00 0.00 0.01 0.00 0.00 0.00 11 6 -0.02 -0.01 -0.02 -0.08 -0.03 -0.02 -0.00 -0.00 -0.00 12 1 0.19 0.20 0.08 0.53 0.55 0.24 0.00 0.00 0.00 13 1 0.00 -0.00 0.15 -0.01 -0.01 0.17 -0.00 0.00 -0.00 14 1 0.03 -0.01 -0.02 0.43 -0.14 -0.17 0.00 0.00 -0.00 15 1 0.00 0.00 0.01 0.00 0.00 0.03 -0.00 0.00 0.00 16 1 -0.56 0.18 0.24 0.18 -0.06 -0.08 0.00 -0.00 -0.00 17 1 0.01 -0.02 -0.04 -0.00 0.01 0.02 0.00 0.00 -0.00 18 1 -0.14 0.63 -0.27 0.04 -0.19 0.08 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 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 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 1 and mass 1.00783 Molecular mass: 88.08882 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 265.110196 1050.499517 1226.206311 X 0.999851 0.015100 0.008366 Y -0.015087 0.999885 -0.001644 Z -0.008390 0.001518 0.999964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.32671 0.08245 0.07064 Rotational constants (GHZ): 6.80751 1.71798 1.47181 Zero-point vibrational energy 435644.6 (Joules/Mol) 104.12157 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 114.88 161.36 270.03 330.79 365.64 (Kelvin) 410.54 471.62 553.94 635.51 678.49 1153.59 1205.31 1350.21 1370.02 1401.76 1444.39 1492.32 1542.04 1650.29 1723.96 1735.41 1808.53 1817.75 1916.98 1923.72 1991.30 2011.68 2057.89 2085.26 2129.21 2179.62 2188.31 2199.03 2209.77 2216.58 2242.57 4281.31 4320.33 4333.15 4365.88 4368.75 4377.80 4429.10 4458.14 4467.59 4474.12 4478.56 5396.98 Zero-point correction= 0.165928 (Hartree/Particle) Thermal correction to Energy= 0.174022 Thermal correction to Enthalpy= 0.174966 Thermal correction to Gibbs Free Energy= 0.133952 Sum of electronic and zero-point Energies= -272.808014 Sum of electronic and thermal Energies= -272.799921 Sum of electronic and thermal Enthalpies= -272.798977 Sum of electronic and thermal Free Energies= -272.839991 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 109.200 28.466 86.321 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.340 Rotational 0.889 2.981 27.326 Vibrational 107.423 22.504 19.655 Vibration 1 0.600 1.963 3.895 Vibration 2 0.607 1.939 3.231 Vibration 3 0.632 1.857 2.251 Vibration 4 0.652 1.795 1.880 Vibration 5 0.665 1.756 1.702 Vibration 6 0.683 1.701 1.501 Vibration 7 0.711 1.620 1.271 Vibration 8 0.754 1.502 1.019 Vibration 9 0.801 1.379 0.821 Vibration 10 0.829 1.313 0.733 Q Log10(Q) Ln(Q) Total Bot 0.243463D-61 -61.613566 -141.870479 Total V=0 0.510597D+15 14.708078 33.866601 Vib (Bot) 0.358146D-74 -74.445940 -171.418111 Vib (Bot) 1 0.257926D+01 0.411495 0.947502 Vib (Bot) 2 0.182541D+01 0.261361 0.601805 Vib (Bot) 3 0.106728D+01 0.028277 0.065111 Vib (Bot) 4 0.856707D+00 -0.067168 -0.154659 Vib (Bot) 5 0.766468D+00 -0.115506 -0.265962 Vib (Bot) 6 0.671882D+00 -0.172707 -0.397672 Vib (Bot) 7 0.570781D+00 -0.243531 -0.560750 Vib (Bot) 8 0.467961D+00 -0.329790 -0.759370 Vib (Bot) 9 0.390847D+00 -0.407993 -0.939440 Vib (Bot) 10 0.357208D+00 -0.447079 -1.029437 Vib (V=0) 0.751111D+02 1.875704 4.318969 Vib (V=0) 1 0.312728D+01 0.495166 1.140162 Vib (V=0) 2 0.239265D+01 0.378879 0.872402 Vib (V=0) 3 0.167859D+01 0.224945 0.517956 Vib (V=0) 4 0.149194D+01 0.173752 0.400078 Vib (V=0) 5 0.141514D+01 0.150798 0.347226 Vib (V=0) 6 0.133751D+01 0.126298 0.290811 Vib (V=0) 7 0.125881D+01 0.099960 0.230166 Vib (V=0) 8 0.118483D+01 0.073655 0.169596 Vib (V=0) 9 0.113463D+01 0.054856 0.126311 Vib (V=0) 10 0.111449D+01 0.047076 0.108397 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324964D+08 7.511835 17.296639 Rotational 0.209189D+06 5.320539 12.250993 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000012621 0.000006706 0.000001056 2 6 0.000022319 -0.000036107 -0.000004098 3 6 0.000040896 0.000069162 -0.000041826 4 6 0.000027326 -0.000018359 0.000041020 5 8 -0.000116676 0.000015061 -0.000035191 6 1 0.000011814 0.000010256 0.000031160 7 1 0.000049063 -0.000013543 -0.000000375 8 1 0.000004621 -0.000019700 0.000002653 9 1 -0.000015835 -0.000004496 0.000018797 10 1 -0.000029298 -0.000010439 -0.000020473 11 6 -0.000006356 0.000048610 0.000024851 12 1 -0.000001507 -0.000016902 0.000003588 13 1 0.000013316 -0.000019473 -0.000010049 14 1 0.000000952 -0.000019986 -0.000013216 15 1 0.000017781 0.000021816 -0.000009412 16 1 -0.000005788 -0.000004546 -0.000004450 17 1 -0.000002323 -0.000004579 0.000016519 18 1 0.000002317 -0.000003481 -0.000000554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116676 RMS 0.000027262 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000104143 RMS 0.000018119 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 --- 0.00139 0.00216 0.00294 0.00299 0.00361 Eigenvalues --- 0.03344 0.03632 0.04019 0.04345 0.04538 Eigenvalues --- 0.04774 0.04819 0.04872 0.04888 0.05239 Eigenvalues --- 0.06512 0.07301 0.10482 0.10821 0.12356 Eigenvalues --- 0.12771 0.12795 0.13225 0.14350 0.14657 Eigenvalues --- 0.15321 0.16396 0.18039 0.18317 0.19539 Eigenvalues --- 0.24304 0.27751 0.28266 0.29511 0.30609 Eigenvalues --- 0.31254 0.32201 0.32753 0.32841 0.33319 Eigenvalues --- 0.33475 0.33533 0.33774 0.33844 0.34468 Eigenvalues --- 0.34580 0.38607 0.50700 Angle between quadratic step and forces= 77.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00075183 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000069 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90282 -0.00001 0.00000 -0.00005 -0.00005 2.90276 R2 2.07206 0.00001 0.00000 0.00002 0.00002 2.07207 R3 2.07458 -0.00001 0.00000 -0.00003 -0.00003 2.07455 R4 2.07181 0.00000 0.00000 0.00001 0.00001 2.07182 R5 2.91091 -0.00003 0.00000 -0.00008 -0.00008 2.91082 R6 2.90514 -0.00001 0.00000 0.00006 0.00006 2.90521 R7 2.08147 -0.00003 0.00000 -0.00010 -0.00010 2.08137 R8 2.88095 0.00004 0.00000 0.00016 0.00016 2.88111 R9 2.07485 -0.00001 0.00000 -0.00002 -0.00002 2.07483 R10 2.07695 -0.00002 0.00000 -0.00008 -0.00008 2.07687 R11 2.69471 -0.00010 0.00000 -0.00029 -0.00029 2.69442 R12 2.08106 -0.00003 0.00000 -0.00010 -0.00010 2.08096 R13 2.08575 0.00001 0.00000 0.00006 0.00006 2.08581 R14 1.83109 0.00003 0.00000 0.00005 0.00005 1.83115 R15 2.07041 0.00000 0.00000 -0.00000 -0.00000 2.07041 R16 2.07505 -0.00001 0.00000 -0.00003 -0.00003 2.07502 R17 2.07209 0.00000 0.00000 0.00001 0.00001 2.07210 A1 1.94116 0.00001 0.00000 0.00003 0.00003 1.94119 A2 1.93546 -0.00002 0.00000 -0.00011 -0.00011 1.93535 A3 1.94393 0.00000 0.00000 0.00002 0.00002 1.94395 A4 1.87844 0.00001 0.00000 0.00005 0.00005 1.87849 A5 1.88333 -0.00000 0.00000 -0.00000 -0.00000 1.88332 A6 1.87873 0.00001 0.00000 0.00002 0.00002 1.87875 A7 1.92425 0.00002 0.00000 0.00018 0.00018 1.92442 A8 1.92815 -0.00001 0.00000 -0.00005 -0.00005 1.92809 A9 1.87865 -0.00001 0.00000 0.00003 0.00003 1.87868 A10 1.96655 -0.00002 0.00000 -0.00016 -0.00016 1.96638 A11 1.88092 -0.00000 0.00000 -0.00002 -0.00002 1.88090 A12 1.88212 0.00001 0.00000 0.00004 0.00004 1.88216 A13 2.00626 -0.00003 0.00000 -0.00027 -0.00027 2.00599 A14 1.90910 0.00001 0.00000 -0.00006 -0.00006 1.90904 A15 1.91676 -0.00001 0.00000 -0.00006 -0.00006 1.91670 A16 1.87315 -0.00001 0.00000 -0.00024 -0.00024 1.87292 A17 1.89517 0.00004 0.00000 0.00046 0.00046 1.89563 A18 1.85723 0.00000 0.00000 0.00021 0.00021 1.85744 A19 1.87669 0.00001 0.00000 0.00006 0.00006 1.87676 A20 1.93152 0.00001 0.00000 0.00007 0.00007 1.93159 A21 1.91403 -0.00000 0.00000 -0.00009 -0.00009 1.91393 A22 1.93247 -0.00003 0.00000 -0.00023 -0.00023 1.93225 A23 1.93764 -0.00001 0.00000 0.00000 0.00000 1.93764 A24 1.87206 0.00001 0.00000 0.00018 0.00018 1.87223 A25 1.88177 0.00002 0.00000 0.00016 0.00016 1.88194 A26 1.95976 -0.00001 0.00000 -0.00007 -0.00007 1.95969 A27 1.93366 -0.00003 0.00000 -0.00021 -0.00021 1.93346 A28 1.93530 -0.00002 0.00000 -0.00016 -0.00016 1.93515 A29 1.87920 0.00002 0.00000 0.00021 0.00021 1.87941 A30 1.87490 0.00002 0.00000 0.00011 0.00011 1.87501 A31 1.87767 0.00002 0.00000 0.00013 0.00013 1.87780 D1 3.10169 0.00001 0.00000 -0.00016 -0.00016 3.10153 D2 -0.99642 -0.00000 0.00000 -0.00028 -0.00028 -0.99670 D3 1.05443 -0.00000 0.00000 -0.00025 -0.00025 1.05418 D4 -1.09179 0.00001 0.00000 -0.00016 -0.00016 -1.09195 D5 1.09328 -0.00000 0.00000 -0.00028 -0.00028 1.09300 D6 -3.13905 -0.00000 0.00000 -0.00024 -0.00024 -3.13930 D7 1.00011 0.00000 0.00000 -0.00019 -0.00019 0.99992 D8 -3.09800 -0.00001 0.00000 -0.00031 -0.00031 -3.09831 D9 -1.04715 -0.00000 0.00000 -0.00028 -0.00028 -1.04743 D10 -3.01184 0.00001 0.00000 -0.00034 -0.00034 -3.01218 D11 -0.90371 -0.00001 0.00000 -0.00088 -0.00088 -0.90459 D12 1.12848 -0.00001 0.00000 -0.00070 -0.00070 1.12778 D13 1.10832 0.00001 0.00000 -0.00029 -0.00029 1.10803 D14 -3.06674 -0.00001 0.00000 -0.00083 -0.00083 -3.06757 D15 -1.03455 -0.00000 0.00000 -0.00065 -0.00065 -1.03520 D16 -0.96599 0.00001 0.00000 -0.00022 -0.00022 -0.96621 D17 1.14214 -0.00001 0.00000 -0.00076 -0.00076 1.14138 D18 -3.10885 -0.00000 0.00000 -0.00058 -0.00058 -3.10943 D19 3.05356 -0.00001 0.00000 -0.00087 -0.00087 3.05269 D20 -1.12771 -0.00000 0.00000 -0.00079 -0.00079 -1.12850 D21 0.95599 -0.00001 0.00000 -0.00086 -0.00086 0.95513 D22 -1.06875 0.00000 0.00000 -0.00080 -0.00080 -1.06955 D23 1.03316 0.00001 0.00000 -0.00072 -0.00072 1.03245 D24 3.11686 0.00000 0.00000 -0.00079 -0.00079 3.11607 D25 1.00485 -0.00000 0.00000 -0.00090 -0.00090 1.00395 D26 3.10677 0.00000 0.00000 -0.00082 -0.00082 3.10595 D27 -1.09272 -0.00000 0.00000 -0.00089 -0.00089 -1.09361 D28 3.04951 0.00000 0.00000 -0.00146 -0.00146 3.04804 D29 -1.12103 -0.00002 0.00000 -0.00166 -0.00166 -1.12269 D30 0.94086 0.00000 0.00000 -0.00145 -0.00145 0.93940 D31 0.92180 0.00002 0.00000 -0.00103 -0.00103 0.92077 D32 3.03445 -0.00000 0.00000 -0.00122 -0.00122 3.03322 D33 -1.18685 0.00002 0.00000 -0.00102 -0.00102 -1.18787 D34 -1.07928 -0.00000 0.00000 -0.00138 -0.00138 -1.08066 D35 1.03337 -0.00002 0.00000 -0.00157 -0.00157 1.03180 D36 3.09526 -0.00000 0.00000 -0.00137 -0.00137 3.09389 D37 3.10908 -0.00001 0.00000 -0.00218 -0.00218 3.10691 D38 0.99703 -0.00001 0.00000 -0.00217 -0.00217 0.99486 D39 -1.08038 0.00000 0.00000 -0.00225 -0.00225 -1.08263 Item Value Threshold Converged? Maximum Force 0.000104 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.002703 0.001800 NO RMS Displacement 0.000752 0.001200 YES Predicted change in Energy=-1.163173D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5361 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0965 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0978 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0964 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5403 -DE/DX = 0.0 ! ! R6 R(2,11) 1.5374 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1014 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5246 -DE/DX = 0.0 ! ! R9 R(3,9) 1.098 -DE/DX = 0.0 ! ! R10 R(3,10) 1.099 -DE/DX = 0.0 ! ! R11 R(4,5) 1.4258 -DE/DX = -0.0001 ! ! R12 R(4,7) 1.1012 -DE/DX = 0.0 ! ! R13 R(4,8) 1.1038 -DE/DX = 0.0 ! ! R14 R(5,6) 0.969 -DE/DX = 0.0 ! ! R15 R(11,12) 1.0956 -DE/DX = 0.0 ! ! R16 R(11,13) 1.0981 -DE/DX = 0.0 ! ! R17 R(11,14) 1.0965 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.2221 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.8872 -DE/DX = 0.0 ! ! A3 A(2,1,18) 111.3804 -DE/DX = 0.0 ! ! A4 A(16,1,17) 107.6296 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.9065 -DE/DX = 0.0 ! ! A6 A(17,1,18) 107.6446 -DE/DX = 0.0 ! ! A7 A(1,2,3) 110.2613 -DE/DX = 0.0 ! ! A8 A(1,2,11) 110.4717 -DE/DX = 0.0 ! ! A9 A(1,2,15) 107.6402 -DE/DX = 0.0 ! ! A10 A(3,2,11) 112.6655 -DE/DX = 0.0 ! ! A11 A(3,2,15) 107.7676 -DE/DX = 0.0 ! ! A12 A(11,2,15) 107.8398 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.9349 -DE/DX = 0.0 ! ! A14 A(2,3,9) 109.3798 -DE/DX = 0.0 ! ! A15 A(2,3,10) 109.8191 -DE/DX = 0.0 ! ! A16 A(4,3,9) 107.3103 -DE/DX = 0.0 ! ! A17 A(4,3,10) 108.6116 -DE/DX = 0.0 ! ! A18 A(9,3,10) 106.4233 -DE/DX = 0.0 ! ! A19 A(3,4,5) 107.5304 -DE/DX = 0.0 ! ! A20 A(3,4,7) 110.6719 -DE/DX = 0.0 ! ! A21 A(3,4,8) 109.6604 -DE/DX = 0.0 ! ! A22 A(5,4,7) 110.7095 -DE/DX = 0.0 ! ! A23 A(5,4,8) 111.0188 -DE/DX = 0.0 ! ! A24 A(7,4,8) 107.2711 -DE/DX = 0.0 ! ! A25 A(4,5,6) 107.8271 -DE/DX = 0.0 ! ! A26 A(2,11,12) 112.282 -DE/DX = 0.0 ! ! A27 A(2,11,13) 110.7789 -DE/DX = 0.0 ! ! A28 A(2,11,14) 110.8758 -DE/DX = 0.0 ! ! A29 A(12,11,13) 107.6825 -DE/DX = 0.0 ! ! A30 A(12,11,14) 107.4303 -DE/DX = 0.0 ! ! A31 A(13,11,14) 107.59 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) 177.7047 -DE/DX = 0.0 ! ! D2 D(16,1,2,11) -57.1068 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) 60.4003 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -62.564 -DE/DX = 0.0 ! ! D5 D(17,1,2,11) 62.6245 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) -179.8685 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 57.2912 -DE/DX = 0.0 ! ! D8 D(18,1,2,11) -177.5203 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -60.0133 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -172.5852 -DE/DX = 0.0 ! ! D11 D(1,2,3,9) -51.8292 -DE/DX = 0.0 ! ! D12 D(1,2,3,10) 64.617 -DE/DX = 0.0 ! ! D13 D(11,2,3,4) 63.4854 -DE/DX = 0.0 ! ! D14 D(11,2,3,9) -175.7586 -DE/DX = 0.0 ! ! D15 D(11,2,3,10) -59.3124 -DE/DX = 0.0 ! ! D16 D(15,2,3,4) -55.3596 -DE/DX = 0.0 ! ! D17 D(15,2,3,9) 65.3964 -DE/DX = 0.0 ! ! D18 D(15,2,3,10) -178.1574 -DE/DX = 0.0 ! ! D19 D(1,2,11,12) 174.9061 -DE/DX = 0.0 ! ! D20 D(1,2,11,13) -64.6582 -DE/DX = 0.0 ! ! D21 D(1,2,11,14) 54.7249 -DE/DX = 0.0 ! ! D22 D(3,2,11,12) -61.2809 -DE/DX = 0.0 ! ! D23 D(3,2,11,13) 59.1548 -DE/DX = 0.0 ! ! D24 D(3,2,11,14) 178.5379 -DE/DX = 0.0 ! ! D25 D(15,2,11,12) 57.522 -DE/DX = 0.0 ! ! D26 D(15,2,11,13) 177.9577 -DE/DX = 0.0 ! ! D27 D(15,2,11,14) -62.6592 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) 174.64 -DE/DX = 0.0 ! ! D29 D(2,3,4,7) -64.3252 -DE/DX = 0.0 ! ! D30 D(2,3,4,8) 53.8239 -DE/DX = 0.0 ! ! D31 D(9,3,4,5) 52.7562 -DE/DX = 0.0 ! ! D32 D(9,3,4,7) 173.7909 -DE/DX = 0.0 ! ! D33 D(9,3,4,8) -68.0599 -DE/DX = 0.0 ! ! D34 D(10,3,4,5) -61.9171 -DE/DX = 0.0 ! ! D35 D(10,3,4,7) 59.1177 -DE/DX = 0.0 ! ! D36 D(10,3,4,8) 177.2669 -DE/DX = 0.0 ! ! D37 D(3,4,5,6) 178.0126 -DE/DX = 0.0 ! ! D38 D(7,4,5,6) 57.0015 -DE/DX = 0.0 ! ! D39 D(8,4,5,6) -62.0301 -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 0.601151D+00 0.152797D+01 0.509677D+01 x -0.445529D+00 -0.113242D+01 -0.377735D+01 y 0.137387D-01 0.349203D-01 0.116482D+00 z 0.403359D+00 0.102524D+01 0.341982D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.577844D+02 0.856276D+01 0.952736D+01 aniso 0.136536D+02 0.202325D+01 0.225117D+01 xx 0.588807D+02 0.872522D+01 0.970812D+01 yx -0.243886D+01 -0.361402D+00 -0.402114D+00 yy 0.521424D+02 0.772671D+01 0.859713D+01 zx 0.541491D+01 0.802407D+00 0.892798D+00 zy 0.151436D+00 0.224405D-01 0.249684D-01 zz 0.623300D+02 0.923635D+01 0.102768D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.08043833 -0.07497587 -0.01363218 6 2.18190315 0.04968055 1.98503356 6 4.79446035 0.05220154 0.70132349 6 7.03318961 -0.16663644 2.50133776 8 9.26298777 -0.37085776 1.00208128 1 10.69648069 -0.45400097 2.13834116 1 7.13578685 1.49410430 3.75123126 1 6.79392214 -1.84343310 3.71849532 1 4.91108533 -1.53832369 -0.62594729 1 5.02140565 1.77882491 -0.43049009 6 1.78959861 2.33850780 3.73066069 1 3.16158277 2.38828065 5.28042925 1 1.97204012 4.11305844 2.67070346 1 -0.10151771 2.30650814 4.57695795 1 2.04786602 -1.67052009 3.14927714 1 -1.79175469 -0.15535307 0.87058768 1 0.12498031 1.59817433 -1.23938163 1 0.28612908 -1.74479947 -1.22266546 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.601151D+00 0.152797D+01 0.509677D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.601151D+00 0.152797D+01 0.509677D+01 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.577844D+02 0.856276D+01 0.952736D+01 aniso 0.136536D+02 0.202325D+01 0.225117D+01 xx 0.661316D+02 0.979969D+01 0.109036D+02 yx -0.169386D+01 -0.251004D+00 -0.279279D+00 yy 0.520896D+02 0.771888D+01 0.858841D+01 zx 0.116292D+01 0.172328D+00 0.191740D+00 zy 0.182957D+01 0.271115D+00 0.301656D+00 zz 0.551319D+02 0.816971D+01 0.909002D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C5H12O1\BESSELMAN\18-Jan-202 1\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C5H12O isoamyl alcohol\\0,1\C,0.0335184045,-0.0393965192,0.027613 274\C,-0.0031572679,0.0619918349,1.559930462\C,1.4283724222,0.06181414 05,2.1287088209\C,1.5165233729,-0.0201762743,3.6484791107\O,2.89551059 2,-0.1343829717,3.9931115569\H,2.9586599868,-0.1569358174,4.9597611832 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TO SEE A WORLD IN A GRAIN OF SAND AND A HEAVEN IN A WILD FLOWER HOLD INFINITY IN THE PALM OF YOUR HAND AND ETERNITY IN AN HOUR -- WILLIAM BLAKE Job cpu time: 0 days 0 hours 11 minutes 13.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 56.7 seconds. File lengths (MBytes): RWF= 32 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Jan 18 16:10:35 2021.