Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/273841/Gau-84552.inp" -scrdir="/scratch/webmo-1704971/273841/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 84554. 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 10-Sep-2025 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=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=4,6=6,7=112,11=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 2-pentanol ----------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 H 5 B5 4 A4 3 D3 0 H 5 B6 4 A5 3 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 3 A7 2 D6 0 H 4 B9 3 A8 2 D7 0 H 3 B10 2 A9 1 D8 0 H 3 B11 2 A10 1 D9 0 O 2 B12 1 A11 3 D10 0 H 13 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 1.54 B5 1.09 B6 1.09 B7 1.09 B8 1.09 B9 1.09 B10 1.09 B11 1.09 B12 1.5 B13 1.05 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 -60. D9 60. D10 120. 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(2,13) 1.5 estimate D2E/DX2 ! ! R7 R(2,15) 1.09 estimate D2E/DX2 ! ! R8 R(3,4) 1.54 estimate D2E/DX2 ! ! R9 R(3,11) 1.09 estimate D2E/DX2 ! ! R10 R(3,12) 1.09 estimate D2E/DX2 ! ! R11 R(4,5) 1.54 estimate D2E/DX2 ! ! R12 R(4,9) 1.09 estimate D2E/DX2 ! ! R13 R(4,10) 1.09 estimate D2E/DX2 ! ! R14 R(5,6) 1.09 estimate D2E/DX2 ! ! R15 R(5,7) 1.09 estimate D2E/DX2 ! ! R16 R(5,8) 1.09 estimate D2E/DX2 ! ! R17 R(13,14) 1.05 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(1,2,13) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,15) 109.4712 estimate D2E/DX2 ! ! A10 A(3,2,13) 109.4712 estimate D2E/DX2 ! ! A11 A(3,2,15) 109.4712 estimate D2E/DX2 ! ! A12 A(13,2,15) 109.4712 estimate D2E/DX2 ! ! A13 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A14 A(2,3,11) 109.4712 estimate D2E/DX2 ! ! A15 A(2,3,12) 109.4712 estimate D2E/DX2 ! ! A16 A(4,3,11) 109.4712 estimate D2E/DX2 ! ! A17 A(4,3,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,3,12) 109.4712 estimate D2E/DX2 ! ! A19 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,4,9) 109.4712 estimate D2E/DX2 ! ! A21 A(3,4,10) 109.4712 estimate D2E/DX2 ! ! A22 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A23 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A24 A(9,4,10) 109.4712 estimate D2E/DX2 ! ! A25 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A26 A(4,5,7) 109.4712 estimate D2E/DX2 ! ! A27 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A28 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A29 A(6,5,8) 109.4712 estimate D2E/DX2 ! ! A30 A(7,5,8) 109.4712 estimate D2E/DX2 ! ! A31 A(2,13,14) 109.4712 estimate D2E/DX2 ! ! D1 D(16,1,2,3) 180.0 estimate D2E/DX2 ! ! D2 D(16,1,2,13) -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(17,1,2,13) 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(18,1,2,13) 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(1,2,3,11) -60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 60.0 estimate D2E/DX2 ! ! D13 D(13,2,3,4) 60.0 estimate D2E/DX2 ! ! D14 D(13,2,3,11) 180.0 estimate D2E/DX2 ! ! D15 D(13,2,3,12) -60.0 estimate D2E/DX2 ! ! D16 D(15,2,3,4) -60.0 estimate D2E/DX2 ! ! D17 D(15,2,3,11) 60.0 estimate D2E/DX2 ! ! D18 D(15,2,3,12) 180.0 estimate D2E/DX2 ! ! D19 D(1,2,13,14) 60.0 estimate D2E/DX2 ! ! D20 D(3,2,13,14) 180.0 estimate D2E/DX2 ! ! D21 D(15,2,13,14) -60.0 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 180.0 estimate D2E/DX2 ! ! D23 D(2,3,4,9) -60.0 estimate D2E/DX2 ! ! D24 D(2,3,4,10) 60.0 estimate D2E/DX2 ! ! D25 D(11,3,4,5) 60.0 estimate D2E/DX2 ! ! D26 D(11,3,4,9) 180.0 estimate D2E/DX2 ! ! D27 D(11,3,4,10) -60.0 estimate D2E/DX2 ! ! D28 D(12,3,4,5) -60.0 estimate D2E/DX2 ! ! D29 D(12,3,4,9) 60.0 estimate D2E/DX2 ! ! D30 D(12,3,4,10) 180.0 estimate D2E/DX2 ! ! D31 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D32 D(3,4,5,7) -60.0 estimate D2E/DX2 ! ! D33 D(3,4,5,8) 60.0 estimate D2E/DX2 ! ! D34 D(9,4,5,6) 60.0 estimate D2E/DX2 ! ! D35 D(9,4,5,7) 180.0 estimate D2E/DX2 ! ! D36 D(9,4,5,8) -60.0 estimate D2E/DX2 ! ! D37 D(10,4,5,6) -60.0 estimate D2E/DX2 ! ! D38 D(10,4,5,7) 60.0 estimate D2E/DX2 ! ! D39 D(10,4,5,8) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 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 6 0 2.903852 0.000000 4.106667 6 1 0 2.903852 0.000000 5.196667 7 1 0 3.417683 -0.889981 3.743333 8 1 0 3.417683 0.889981 3.743333 9 1 0 0.938095 0.889981 3.956667 10 1 0 0.938095 -0.889981 3.956667 11 1 0 1.965757 -0.889981 1.690000 12 1 0 1.965757 0.889981 1.690000 13 8 0 -0.707107 1.224745 2.040000 14 1 0 -1.697056 1.224745 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 C 5.029619 3.875582 2.514809 1.540000 0.000000 6 H 5.952957 4.669429 3.462461 2.163046 1.090000 7 H 5.146374 4.162607 2.740870 2.163046 1.090000 8 H 5.146374 4.162607 2.740870 2.163046 1.090000 9 H 4.162607 2.740870 2.163046 1.090000 2.163046 10 H 4.162607 2.740870 2.163046 1.090000 2.163046 11 H 2.740870 2.163046 1.090000 2.163046 2.740870 12 H 2.740870 2.163046 1.090000 2.163046 2.740870 13 O 2.482257 1.500000 2.482257 2.928185 4.337065 14 H 2.690000 2.098214 3.398250 3.877985 5.339348 15 H 2.163046 1.090000 2.163046 2.740870 4.162607 16 H 1.090000 2.163046 3.462461 4.669429 5.952957 17 H 1.090000 2.163046 2.740870 4.162607 5.146374 18 H 1.090000 2.163046 2.740870 4.162607 5.146374 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 H 1.779963 1.779963 0.000000 9 H 2.488748 3.059760 2.488748 0.000000 10 H 2.488748 2.488748 3.059760 1.779963 0.000000 11 H 3.737486 2.514809 3.080996 3.059760 2.488748 12 H 3.737486 3.080996 2.514809 2.488748 3.059760 13 O 4.950108 4.938350 4.475187 2.548012 3.294293 14 H 5.913127 5.903287 5.521666 3.491972 4.068644 15 H 4.828941 4.340783 4.691553 3.080996 2.514809 16 H 6.809581 6.117015 6.117015 4.828941 4.828941 17 H 6.117015 5.335291 5.029619 4.340783 4.691553 18 H 6.117015 5.029619 5.335291 4.691553 4.340783 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 O 3.426188 2.716389 0.000000 14 H 4.229452 3.678079 1.050000 0.000000 15 H 2.488748 3.059760 2.127933 2.432612 0.000000 16 H 3.737486 3.737486 2.716389 2.482794 2.488748 17 H 3.080996 2.514809 2.716389 3.035830 3.059760 18 H 2.514809 3.080996 3.426188 3.684599 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 -2.186811 -0.931058 -0.069463 2 6 0 -1.045708 0.015029 0.348153 3 6 0 0.301254 -0.568445 -0.117520 4 6 0 1.442357 0.377643 0.300096 5 6 0 2.789319 -0.205831 -0.165576 6 1 0 3.596983 0.463802 0.130009 7 1 0 2.940544 -1.182539 0.294068 8 1 0 2.783800 -0.311734 -1.250405 9 1 0 1.291132 1.354351 -0.159548 10 1 0 1.447876 0.483546 1.384925 11 1 0 0.452479 -1.545152 0.342125 12 1 0 0.295735 -0.674348 -1.202349 13 8 0 -1.253816 1.359122 -0.284385 14 1 0 -2.172199 1.756945 0.033118 15 1 0 -1.040190 0.120933 1.432982 16 1 0 -3.140181 -0.518080 0.260136 17 1 0 -2.192330 -1.036962 -1.154292 18 1 0 -2.035587 -1.907766 0.390181 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8332135 1.7627982 1.5118307 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 253.1551596120 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= 234 RedAO= T EigKep= 1.25D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -273.066973328 A.U. after 12 cycles NFock= 12 Conv=0.23D-08 -V/T= 2.0053 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12696 -10.22484 -10.16490 -10.16175 -10.15661 Alpha occ. eigenvalues -- -10.15164 -0.98772 -0.79761 -0.74832 -0.68095 Alpha occ. eigenvalues -- -0.59690 -0.57673 -0.50855 -0.45278 -0.44649 Alpha occ. eigenvalues -- -0.43464 -0.40076 -0.39685 -0.38316 -0.37255 Alpha occ. eigenvalues -- -0.34592 -0.33913 -0.33183 -0.30842 -0.27610 Alpha virt. eigenvalues -- -0.00676 0.01589 0.02289 0.02706 0.04139 Alpha virt. eigenvalues -- 0.04801 0.05434 0.05971 0.06849 0.07394 Alpha virt. eigenvalues -- 0.08324 0.09270 0.09766 0.10707 0.11630 Alpha virt. eigenvalues -- 0.12414 0.14665 0.15564 0.15867 0.16801 Alpha virt. eigenvalues -- 0.17308 0.17996 0.18537 0.18956 0.19851 Alpha virt. eigenvalues -- 0.20294 0.20455 0.21685 0.22464 0.23564 Alpha virt. eigenvalues -- 0.24175 0.24744 0.25378 0.26304 0.26963 Alpha virt. eigenvalues -- 0.28235 0.29308 0.29784 0.31406 0.33939 Alpha virt. eigenvalues -- 0.35753 0.39750 0.40298 0.42579 0.42945 Alpha virt. eigenvalues -- 0.44493 0.45661 0.49385 0.50358 0.52170 Alpha virt. eigenvalues -- 0.53060 0.53497 0.55123 0.55783 0.58141 Alpha virt. eigenvalues -- 0.59059 0.60458 0.61599 0.62628 0.63099 Alpha virt. eigenvalues -- 0.64881 0.66295 0.68324 0.68542 0.69592 Alpha virt. eigenvalues -- 0.70510 0.72084 0.72781 0.73901 0.74650 Alpha virt. eigenvalues -- 0.77698 0.86461 0.87863 0.89126 0.90558 Alpha virt. eigenvalues -- 0.92574 0.94486 0.95097 0.96804 0.99926 Alpha virt. eigenvalues -- 1.03404 1.05285 1.06733 1.08017 1.09870 Alpha virt. eigenvalues -- 1.11607 1.14874 1.17692 1.21133 1.22123 Alpha virt. eigenvalues -- 1.24362 1.24872 1.26776 1.27407 1.28877 Alpha virt. eigenvalues -- 1.33056 1.35464 1.38559 1.39310 1.40870 Alpha virt. eigenvalues -- 1.45360 1.46421 1.47604 1.49204 1.53592 Alpha virt. eigenvalues -- 1.62641 1.67094 1.71301 1.72676 1.72947 Alpha virt. eigenvalues -- 1.77413 1.77921 1.81782 1.85203 1.88059 Alpha virt. eigenvalues -- 1.92617 1.95650 2.02567 2.03709 2.06409 Alpha virt. eigenvalues -- 2.12448 2.14625 2.17468 2.19409 2.19765 Alpha virt. eigenvalues -- 2.22616 2.24114 2.27897 2.30238 2.32137 Alpha virt. eigenvalues -- 2.33375 2.34866 2.35167 2.35722 2.36991 Alpha virt. eigenvalues -- 2.41809 2.42382 2.45137 2.45610 2.46912 Alpha virt. eigenvalues -- 2.49425 2.59251 2.60759 2.65910 2.67602 Alpha virt. eigenvalues -- 2.68865 2.70060 2.70475 2.72699 2.78585 Alpha virt. eigenvalues -- 2.81831 2.83823 2.87980 2.88545 2.91199 Alpha virt. eigenvalues -- 3.01563 3.06989 3.19503 3.21838 3.25220 Alpha virt. eigenvalues -- 3.27018 3.27621 3.33007 3.34274 3.38872 Alpha virt. eigenvalues -- 3.40281 3.42621 3.43986 3.46368 3.48492 Alpha virt. eigenvalues -- 3.52078 3.54322 3.56361 3.58081 3.58608 Alpha virt. eigenvalues -- 3.60093 3.62748 3.63843 3.65552 3.67702 Alpha virt. eigenvalues -- 3.68854 3.73233 3.94569 3.96975 4.01953 Alpha virt. eigenvalues -- 4.22563 4.23206 4.24138 4.26307 4.27489 Alpha virt. eigenvalues -- 4.32359 4.35607 4.40611 4.51682 4.52413 Alpha virt. eigenvalues -- 5.08386 5.32175 5.57769 6.90073 7.00340 Alpha virt. eigenvalues -- 7.04588 7.15172 7.36290 23.83224 23.91558 Alpha virt. eigenvalues -- 23.95604 24.04585 24.06503 49.94811 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281313 0.135780 0.035561 -0.086897 -0.005971 0.000065 2 C 0.135780 5.155306 -0.078144 0.228614 -0.081572 0.000700 3 C 0.035561 -0.078144 5.485901 -0.067011 0.056849 0.021921 4 C -0.086897 0.228614 -0.067011 5.343639 0.087878 -0.051865 5 C -0.005971 -0.081572 0.056849 0.087878 5.258655 0.405696 6 H 0.000065 0.000700 0.021921 -0.051865 0.405696 0.579033 7 H 0.000149 0.002811 -0.024186 -0.031276 0.419814 -0.029393 8 H 0.000499 -0.004885 -0.000239 -0.060466 0.433796 -0.027973 9 H -0.002896 0.006992 -0.083828 0.474282 -0.039018 -0.004747 10 H 0.003081 -0.030390 -0.006969 0.398403 -0.033684 -0.004824 11 H -0.005512 -0.057280 0.454152 -0.051267 -0.004288 -0.000158 12 H -0.006044 -0.071683 0.485388 -0.074860 0.004329 -0.000145 13 O -0.030233 0.305900 -0.096716 -0.033986 -0.006795 0.000079 14 H -0.013479 0.011398 -0.001277 0.005754 -0.000687 -0.000003 15 H -0.035186 0.433954 -0.068194 -0.011239 0.006940 -0.000005 16 H 0.386766 -0.043551 0.028038 0.000813 0.000445 -0.000001 17 H 0.439260 -0.048221 -0.014354 -0.000485 -0.000018 0.000001 18 H 0.414781 -0.051908 -0.002820 0.000217 0.000701 0.000000 7 8 9 10 11 12 1 C 0.000149 0.000499 -0.002896 0.003081 -0.005512 -0.006044 2 C 0.002811 -0.004885 0.006992 -0.030390 -0.057280 -0.071683 3 C -0.024186 -0.000239 -0.083828 -0.006969 0.454152 0.485388 4 C -0.031276 -0.060466 0.474282 0.398403 -0.051267 -0.074860 5 C 0.419814 0.433796 -0.039018 -0.033684 -0.004288 0.004329 6 H -0.029393 -0.027973 -0.004747 -0.004824 -0.000158 -0.000145 7 H 0.588740 -0.035904 0.007469 -0.008003 0.004282 -0.000248 8 H -0.035904 0.578690 -0.007109 0.008215 -0.000599 0.003580 9 H 0.007469 -0.007109 0.556040 -0.038100 0.007413 -0.005925 10 H -0.008003 0.008215 -0.038100 0.618963 -0.008655 0.007831 11 H 0.004282 -0.000599 0.007413 -0.008655 0.598857 -0.042409 12 H -0.000248 0.003580 -0.005925 0.007831 -0.042409 0.578748 13 O -0.000171 0.000079 -0.003324 0.000766 0.006854 -0.004506 14 H 0.000003 -0.000001 -0.000378 -0.000101 -0.000468 0.000086 15 H 0.000016 -0.000019 0.000611 0.003957 -0.005443 0.008372 16 H 0.000001 0.000001 -0.000016 0.000007 -0.000010 -0.000172 17 H 0.000006 -0.000017 0.000035 -0.000003 0.000323 0.003530 18 H -0.000009 0.000006 -0.000006 0.000059 0.000965 0.000308 13 14 15 16 17 18 1 C -0.030233 -0.013479 -0.035186 0.386766 0.439260 0.414781 2 C 0.305900 0.011398 0.433954 -0.043551 -0.048221 -0.051908 3 C -0.096716 -0.001277 -0.068194 0.028038 -0.014354 -0.002820 4 C -0.033986 0.005754 -0.011239 0.000813 -0.000485 0.000217 5 C -0.006795 -0.000687 0.006940 0.000445 -0.000018 0.000701 6 H 0.000079 -0.000003 -0.000005 -0.000001 0.000001 0.000000 7 H -0.000171 0.000003 0.000016 0.000001 0.000006 -0.000009 8 H 0.000079 -0.000001 -0.000019 0.000001 -0.000017 0.000006 9 H -0.003324 -0.000378 0.000611 -0.000016 0.000035 -0.000006 10 H 0.000766 -0.000101 0.003957 0.000007 -0.000003 0.000059 11 H 0.006854 -0.000468 -0.005443 -0.000010 0.000323 0.000965 12 H -0.004506 0.000086 0.008372 -0.000172 0.003530 0.000308 13 O 8.137910 0.220216 -0.050909 -0.006942 -0.006792 0.008890 14 H 0.220216 0.524844 -0.006864 0.005213 -0.001044 0.000308 15 H -0.050909 -0.006864 0.643262 -0.007480 0.006946 -0.003906 16 H -0.006942 0.005213 -0.007480 0.589778 -0.028942 -0.026565 17 H -0.006792 -0.001044 0.006946 -0.028942 0.549860 -0.032105 18 H 0.008890 0.000308 -0.003906 -0.026565 -0.032105 0.573701 Mulliken charges: 1 1 C -0.511038 2 C 0.186181 3 C -0.124072 4 C -0.070246 5 C -0.503070 6 H 0.111618 7 H 0.105900 8 H 0.112345 9 H 0.132503 10 H 0.089447 11 H 0.103244 12 H 0.113822 13 O -0.440318 14 H 0.256480 15 H 0.085185 16 H 0.102617 17 H 0.132021 18 H 0.117382 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.159019 2 C 0.271366 3 C 0.092994 4 C 0.151704 5 C -0.173207 13 O -0.183838 Electronic spatial extent (au): = 854.1153 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0003 Y= -0.8352 Z= 1.0746 Tot= 1.6891 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.9196 YY= -41.2531 ZZ= -40.5750 XY= -1.4517 XZ= -1.5012 YZ= 1.0059 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.9963 YY= -1.3372 ZZ= -0.6591 XY= -1.4517 XZ= -1.5012 YZ= 1.0059 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -22.0442 YYY= 5.3109 ZZZ= -0.5611 XYY= -5.7451 XXY= 13.1483 XXZ= 3.4895 XZZ= -1.0061 YZZ= 0.4135 YYZ= 2.4158 XYZ= -2.5306 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -863.9152 YYYY= -213.0490 ZZZZ= -93.0159 XXXY= -29.0203 XXXZ= -0.2949 YYYX= -19.0144 YYYZ= -3.3316 ZZZX= -0.4042 ZZZY= 1.3046 XXYY= -165.4986 XXZZ= -162.4683 YYZZ= -54.3901 XXYZ= 2.4344 YYXZ= -1.8320 ZZXY= -1.0696 N-N= 2.531551596120D+02 E-N=-1.141910752520D+03 KE= 2.716140938390D+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 -0.005107392 0.000433772 0.013585369 2 6 -0.000635697 0.021557706 -0.017992592 3 6 -0.027881357 0.006833105 0.020388617 4 6 0.020782665 0.002290898 -0.007447918 5 6 -0.013717781 -0.000666166 0.001867728 6 1 0.005035663 0.000025101 0.001461237 7 1 0.004213339 -0.000274896 0.001346197 8 1 0.003569445 0.000108705 0.001316284 9 1 -0.003047371 -0.001908963 0.000336151 10 1 -0.003404680 -0.000277301 0.001807433 11 1 -0.000060758 -0.000767991 -0.003437810 12 1 0.001640994 0.000657496 -0.002760664 13 8 -0.039295911 -0.021556984 -0.023922105 14 1 0.062110982 -0.004423279 0.019117134 15 1 -0.002797969 -0.000621991 0.003633829 16 1 -0.000605849 -0.000558202 -0.004757263 17 1 -0.000359796 0.000253041 -0.001639544 18 1 -0.000438529 -0.001104052 -0.002902083 ------------------------------------------------------------------- Cartesian Forces: Max 0.062110982 RMS 0.013552613 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064930954 RMS 0.008768578 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 0.03840 0.04513 0.04830 0.04896 Eigenvalues --- 0.04896 0.05720 0.05720 0.05720 0.05720 Eigenvalues --- 0.06707 0.07655 0.07655 0.11701 0.11701 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.19564 0.21948 Eigenvalues --- 0.21948 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=-2.05869366D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05170686 RMS(Int)= 0.00079636 Iteration 2 RMS(Cart)= 0.00123152 RMS(Int)= 0.00040207 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00040207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00429 0.00000 -0.01402 -0.01402 2.89616 R2 2.05980 0.00216 0.00000 0.00585 0.00585 2.06565 R3 2.05980 0.00058 0.00000 0.00158 0.00158 2.06138 R4 2.05980 0.00166 0.00000 0.00451 0.00451 2.06431 R5 2.91018 -0.00718 0.00000 -0.02347 -0.02347 2.88671 R6 2.83459 -0.03357 0.00000 -0.09749 -0.09749 2.73710 R7 2.05980 0.00304 0.00000 0.00824 0.00824 2.06804 R8 2.91018 0.00069 0.00000 0.00225 0.00225 2.91243 R9 2.05980 0.00174 0.00000 0.00473 0.00473 2.06453 R10 2.05980 0.00223 0.00000 0.00605 0.00605 2.06585 R11 2.91018 0.00115 0.00000 0.00376 0.00376 2.91394 R12 2.05980 -0.00001 0.00000 -0.00003 -0.00003 2.05977 R13 2.05980 0.00243 0.00000 0.00660 0.00660 2.06640 R14 2.05980 0.00146 0.00000 0.00396 0.00396 2.06376 R15 2.05980 0.00176 0.00000 0.00478 0.00478 2.06458 R16 2.05980 0.00133 0.00000 0.00361 0.00361 2.06342 R17 1.98421 -0.06493 0.00000 -0.15484 -0.15484 1.82938 A1 1.91063 0.00538 0.00000 0.02997 0.02980 1.94043 A2 1.91063 0.00084 0.00000 0.00487 0.00479 1.91542 A3 1.91063 0.00234 0.00000 0.01253 0.01241 1.92304 A4 1.91063 -0.00297 0.00000 -0.01561 -0.01574 1.89489 A5 1.91063 -0.00393 0.00000 -0.02216 -0.02236 1.88827 A6 1.91063 -0.00166 0.00000 -0.00961 -0.00963 1.90100 A7 1.91063 0.01156 0.00000 0.06111 0.06107 1.97170 A8 1.91063 0.00129 0.00000 0.01225 0.01345 1.92408 A9 1.91063 -0.00308 0.00000 0.00451 0.00411 1.91474 A10 1.91063 -0.01017 0.00000 -0.05704 -0.05769 1.85294 A11 1.91063 -0.00115 0.00000 -0.00409 -0.00565 1.90498 A12 1.91063 0.00155 0.00000 -0.01673 -0.01754 1.89309 A13 1.91063 0.01657 0.00000 0.07700 0.07676 1.98740 A14 1.91063 -0.00657 0.00000 -0.03558 -0.03620 1.87443 A15 1.91063 -0.00491 0.00000 -0.01760 -0.01875 1.89188 A16 1.91063 -0.00320 0.00000 -0.00404 -0.00340 1.90723 A17 1.91063 -0.00364 0.00000 -0.00134 -0.00152 1.90911 A18 1.91063 0.00174 0.00000 -0.01843 -0.01921 1.89142 A19 1.91063 0.01045 0.00000 0.05199 0.05170 1.96233 A20 1.91063 -0.00349 0.00000 -0.01361 -0.01419 1.89644 A21 1.91063 -0.00281 0.00000 -0.01006 -0.01042 1.90021 A22 1.91063 -0.00157 0.00000 0.00366 0.00358 1.91421 A23 1.91063 -0.00252 0.00000 -0.00457 -0.00464 1.90599 A24 1.91063 -0.00006 0.00000 -0.02741 -0.02767 1.88296 A25 1.91063 0.00579 0.00000 0.03279 0.03241 1.94305 A26 1.91063 0.00409 0.00000 0.02259 0.02229 1.93292 A27 1.91063 0.00317 0.00000 0.01685 0.01662 1.92725 A28 1.91063 -0.00470 0.00000 -0.02464 -0.02507 1.88557 A29 1.91063 -0.00447 0.00000 -0.02465 -0.02495 1.88569 A30 1.91063 -0.00388 0.00000 -0.02294 -0.02309 1.88755 A31 1.91063 -0.01026 0.00000 -0.05682 -0.05682 1.85382 D1 3.14159 0.00269 0.00000 0.01831 0.01823 -3.12336 D2 -1.04720 -0.00190 0.00000 -0.00663 -0.00631 -1.05350 D3 1.04720 -0.00109 0.00000 -0.01686 -0.01704 1.03016 D4 -1.04720 0.00286 0.00000 0.02053 0.02046 -1.02674 D5 1.04720 -0.00172 0.00000 -0.00441 -0.00408 1.04312 D6 3.14159 -0.00092 0.00000 -0.01464 -0.01481 3.12679 D7 1.04720 0.00278 0.00000 0.01942 0.01928 1.06647 D8 3.14159 -0.00181 0.00000 -0.00552 -0.00526 3.13633 D9 -1.04720 -0.00101 0.00000 -0.01575 -0.01599 -1.06319 D10 3.14159 0.00028 0.00000 0.00505 0.00478 -3.13682 D11 -1.04720 0.00249 0.00000 0.02546 0.02446 -1.02274 D12 1.04720 -0.00240 0.00000 -0.02968 -0.02983 1.01737 D13 1.04720 -0.00215 0.00000 -0.01244 -0.01160 1.03559 D14 3.14159 0.00006 0.00000 0.00797 0.00808 -3.13351 D15 -1.04720 -0.00483 0.00000 -0.04718 -0.04621 -1.09341 D16 -1.04720 0.00289 0.00000 0.04549 0.04551 -1.00168 D17 1.04720 0.00510 0.00000 0.06589 0.06520 1.11240 D18 3.14159 0.00020 0.00000 0.01075 0.01091 -3.13068 D19 1.04720 -0.00365 0.00000 -0.01768 -0.01760 1.02959 D20 3.14159 0.00507 0.00000 0.02974 0.02918 -3.11241 D21 -1.04720 -0.00162 0.00000 -0.02045 -0.01997 -1.06717 D22 3.14159 -0.00081 0.00000 -0.00940 -0.00938 3.13221 D23 -1.04720 0.00153 0.00000 0.01859 0.01842 -1.02877 D24 1.04720 -0.00240 0.00000 -0.02948 -0.02941 1.01778 D25 1.04720 -0.00095 0.00000 -0.01049 -0.01069 1.03651 D26 3.14159 0.00139 0.00000 0.01749 0.01712 -3.12448 D27 -1.04720 -0.00255 0.00000 -0.03058 -0.03072 -1.07792 D28 -1.04720 0.00109 0.00000 0.01537 0.01568 -1.03152 D29 1.04720 0.00344 0.00000 0.04336 0.04349 1.09069 D30 3.14159 -0.00050 0.00000 -0.00471 -0.00435 3.13724 D31 3.14159 -0.00016 0.00000 -0.00044 -0.00040 3.14119 D32 -1.04720 0.00013 0.00000 0.00330 0.00345 -1.04375 D33 1.04720 -0.00018 0.00000 -0.00064 -0.00060 1.04660 D34 1.04720 -0.00133 0.00000 -0.01785 -0.01805 1.02915 D35 3.14159 -0.00104 0.00000 -0.01411 -0.01420 3.12739 D36 -1.04720 -0.00135 0.00000 -0.01806 -0.01825 -1.06545 D37 -1.04720 0.00125 0.00000 0.01628 0.01632 -1.03088 D38 1.04720 0.00154 0.00000 0.02002 0.02017 1.06737 D39 3.14159 0.00124 0.00000 0.01608 0.01612 -3.12548 Item Value Threshold Converged? Maximum Force 0.064931 0.000450 NO RMS Force 0.008769 0.000300 NO Maximum Displacement 0.250377 0.001800 NO RMS Displacement 0.051002 0.001200 NO Predicted change in Energy=-1.112553D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.039676 0.003274 -0.029467 2 6 0 -0.006907 0.001476 1.502764 3 6 0 1.411919 0.013394 2.068713 4 6 0 1.469118 0.005072 3.608819 5 6 0 2.915270 0.004088 4.143956 6 1 0 2.934745 -0.001434 5.235866 7 1 0 3.457781 -0.876305 3.791523 8 1 0 3.449176 0.892562 3.800689 9 1 0 0.940241 0.881986 3.982153 10 1 0 0.948605 -0.883180 3.977332 11 1 0 1.924503 -0.871368 1.683982 12 1 0 1.926462 0.901033 1.691311 13 8 0 -0.657089 1.188216 2.019304 14 1 0 -1.564562 1.167433 1.682838 15 1 0 -0.537333 -0.877340 1.882181 16 1 0 -1.067109 0.013176 -0.402484 17 1 0 0.475878 0.886894 -0.408077 18 1 0 0.455608 -0.889467 -0.418072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.532582 0.000000 3 C 2.551390 1.527583 0.000000 4 C 3.938729 2.571795 1.541190 0.000000 5 C 5.113626 3.938912 2.562574 1.541988 0.000000 6 H 6.047391 4.752828 3.514268 2.189837 1.092097 7 H 5.254125 4.244170 2.818721 2.182884 1.092528 8 H 5.256712 4.244880 2.814799 2.178320 1.091913 9 H 4.222022 2.796383 2.153645 1.089985 2.167401 10 H 4.221011 2.796266 2.159011 1.093493 2.163973 11 H 2.749347 2.127215 1.092503 2.163451 2.792761 12 H 2.762743 2.140718 1.093202 2.165351 2.792439 13 O 2.445965 1.448413 2.379798 2.906397 4.321812 14 H 2.571485 1.954014 3.215610 3.776732 5.242077 15 H 2.162762 1.094360 2.151228 2.790300 4.220546 16 H 1.093095 2.180398 3.500342 4.745848 6.043968 17 H 1.090838 2.160639 2.788129 4.230790 5.239369 18 H 1.092385 2.167328 2.813145 4.247735 5.259323 6 7 8 9 10 6 H 0.000000 7 H 1.767793 0.000000 8 H 1.767371 1.768911 0.000000 9 H 2.516004 3.076676 2.515512 0.000000 10 H 2.511202 2.516055 3.072021 1.765193 0.000000 11 H 3.793844 2.606279 3.149051 3.053623 2.492382 12 H 3.794067 3.148770 2.601577 2.494184 3.060312 13 O 4.966167 4.933068 4.485773 2.549121 3.271515 14 H 5.850985 5.817847 5.449625 3.412091 3.973125 15 H 4.906092 4.427925 4.765026 3.112609 2.568599 16 H 6.914191 6.233418 6.231919 4.899932 4.904013 17 H 6.220068 5.444011 5.153081 4.414723 4.752730 18 H 6.237126 5.170484 5.471290 4.768112 4.422969 11 12 13 14 15 11 H 0.000000 12 H 1.772417 0.000000 13 O 3.319479 2.620074 0.000000 14 H 4.041075 3.501185 0.968064 0.000000 15 H 2.469808 3.044557 2.073563 2.296962 0.000000 16 H 3.753066 3.759487 2.722846 2.434818 2.508660 17 H 3.093010 2.551828 2.695660 2.934965 3.063396 18 H 2.564491 3.133496 3.390525 3.567317 2.505442 16 17 18 16 H 0.000000 17 H 1.773196 0.000000 18 H 1.770218 1.776505 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 -2.249953 -0.880242 -0.067311 2 6 0 -1.077309 0.019776 0.337269 3 6 0 0.276818 -0.529054 -0.108415 4 6 0 1.471899 0.357090 0.293823 5 6 0 2.821799 -0.233834 -0.160386 6 1 0 3.655247 0.407910 0.133220 7 1 0 2.981502 -1.219602 0.282755 8 1 0 2.844342 -0.341596 -1.246735 9 1 0 1.337104 1.345124 -0.146277 10 1 0 1.477081 0.471696 1.381282 11 1 0 0.392986 -1.517510 0.342165 12 1 0 0.261093 -0.645541 -1.195279 13 8 0 -1.208273 1.322337 -0.282476 14 1 0 -2.054170 1.682260 0.020942 15 1 0 -1.071171 0.151819 1.423617 16 1 0 -3.204332 -0.451586 0.249349 17 1 0 -2.265608 -1.000062 -1.151435 18 1 0 -2.147409 -1.864026 0.396327 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2412701 1.7204080 1.4963213 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.1676693183 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= 234 RedAO= T EigKep= 1.19D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273841/Gau-84554.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999969 0.001039 0.000691 0.007793 Ang= 0.90 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -273.078044506 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0047 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 0.002008232 -0.001574073 0.006328896 2 6 0.002061651 0.010503216 0.000366807 3 6 -0.004640982 -0.002438401 0.005225335 4 6 0.007101871 -0.000017330 -0.004295750 5 6 -0.007193930 -0.000208658 -0.003146962 6 1 0.000032856 0.000055160 0.000007430 7 1 0.001283925 -0.000111194 0.000176807 8 1 0.001406127 0.000270697 0.000211127 9 1 -0.001515555 -0.000564183 0.001192474 10 1 -0.001686964 0.000161543 0.001299789 11 1 0.003145246 -0.000064454 -0.001326175 12 1 0.001361923 0.000047084 -0.001504684 13 8 -0.005463888 -0.006917690 -0.005751585 14 1 0.003169322 0.003534229 0.003104155 15 1 -0.000746148 -0.002556172 0.000685348 16 1 -0.000202868 -0.000290911 -0.000165012 17 1 0.000173791 0.000376567 -0.001005145 18 1 -0.000294609 -0.000205431 -0.001402855 ------------------------------------------------------------------- Cartesian Forces: Max 0.010503216 RMS 0.003129212 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007110201 RMS 0.001514155 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= -1.11D-02 DEPred=-1.11D-02 R= 9.95D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 5.0454D-01 8.6432D-01 Trust test= 9.95D-01 RLast= 2.88D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00369 Eigenvalues --- 0.03399 0.03501 0.04158 0.04740 0.04760 Eigenvalues --- 0.04786 0.05425 0.05495 0.05511 0.05611 Eigenvalues --- 0.07278 0.08191 0.08416 0.12110 0.12273 Eigenvalues --- 0.15575 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16415 0.16956 0.19990 0.21960 Eigenvalues --- 0.22903 0.27580 0.28519 0.28519 0.28661 Eigenvalues --- 0.32359 0.34589 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34832 0.39481 RFO step: Lambda=-1.27910074D-03 EMin= 2.36702690D-03 Quartic linear search produced a step of 0.01743. Iteration 1 RMS(Cart)= 0.04011400 RMS(Int)= 0.00061480 Iteration 2 RMS(Cart)= 0.00085932 RMS(Int)= 0.00004322 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00004322 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89616 -0.00379 -0.00024 -0.01399 -0.01423 2.88193 R2 2.06565 0.00024 0.00010 0.00093 0.00104 2.06669 R3 2.06138 0.00074 0.00003 0.00220 0.00223 2.06362 R4 2.06431 0.00053 0.00008 0.00172 0.00180 2.06611 R5 2.88671 -0.00148 -0.00041 -0.00613 -0.00654 2.88017 R6 2.73710 -0.00269 -0.00170 -0.01211 -0.01381 2.72330 R7 2.06804 0.00265 0.00014 0.00803 0.00818 2.07622 R8 2.91243 -0.00457 0.00004 -0.01614 -0.01610 2.89633 R9 2.06453 0.00199 0.00008 0.00599 0.00607 2.07060 R10 2.06585 0.00120 0.00011 0.00372 0.00383 2.06968 R11 2.91394 -0.00515 0.00007 -0.01813 -0.01807 2.89587 R12 2.05977 0.00069 -0.00000 0.00201 0.00201 2.06178 R13 2.06640 0.00111 0.00012 0.00348 0.00360 2.07000 R14 2.06376 0.00001 0.00007 0.00017 0.00024 2.06401 R15 2.06458 0.00067 0.00008 0.00213 0.00222 2.06680 R16 2.06342 0.00084 0.00006 0.00259 0.00265 2.06607 R17 1.82938 -0.00413 -0.00270 -0.01647 -0.01917 1.81021 A1 1.94043 -0.00047 0.00052 -0.00357 -0.00304 1.93739 A2 1.91542 0.00095 0.00008 0.00722 0.00727 1.92269 A3 1.92304 0.00172 0.00022 0.01174 0.01192 1.93496 A4 1.89489 -0.00037 -0.00027 -0.00387 -0.00414 1.89075 A5 1.88827 -0.00089 -0.00039 -0.00855 -0.00892 1.87935 A6 1.90100 -0.00100 -0.00017 -0.00344 -0.00369 1.89731 A7 1.97170 -0.00214 0.00106 -0.00804 -0.00715 1.96455 A8 1.92408 0.00027 0.00023 0.00860 0.00886 1.93295 A9 1.91474 0.00026 0.00007 -0.01108 -0.01115 1.90359 A10 1.85294 0.00225 -0.00101 0.01887 0.01786 1.87080 A11 1.90498 -0.00007 -0.00010 -0.00978 -0.01005 1.89493 A12 1.89309 -0.00048 -0.00031 0.00258 0.00234 1.89544 A13 1.98740 -0.00067 0.00134 0.00423 0.00551 1.99290 A14 1.87443 0.00135 -0.00063 0.01347 0.01279 1.88722 A15 1.89188 -0.00021 -0.00033 -0.00327 -0.00362 1.88827 A16 1.90723 -0.00022 -0.00006 0.00050 0.00035 1.90758 A17 1.90911 0.00093 -0.00003 0.00550 0.00547 1.91459 A18 1.89142 -0.00124 -0.00033 -0.02194 -0.02225 1.86917 A19 1.96233 -0.00111 0.00090 0.00049 0.00136 1.96369 A20 1.89644 0.00064 -0.00025 0.00516 0.00489 1.90133 A21 1.90021 0.00059 -0.00018 0.00449 0.00429 1.90450 A22 1.91421 0.00052 0.00006 0.00428 0.00432 1.91853 A23 1.90599 0.00051 -0.00008 0.00352 0.00342 1.90941 A24 1.88296 -0.00117 -0.00048 -0.01886 -0.01933 1.86363 A25 1.94305 -0.00051 0.00057 -0.00288 -0.00232 1.94073 A26 1.93292 0.00134 0.00039 0.00966 0.01001 1.94293 A27 1.92725 0.00144 0.00029 0.00995 0.01020 1.93745 A28 1.88557 -0.00051 -0.00044 -0.00466 -0.00510 1.88047 A29 1.88569 -0.00059 -0.00043 -0.00549 -0.00592 1.87976 A30 1.88755 -0.00128 -0.00040 -0.00737 -0.00784 1.87971 A31 1.85382 0.00711 -0.00099 0.04287 0.04188 1.89570 D1 -3.12336 -0.00105 0.00032 -0.01665 -0.01629 -3.13966 D2 -1.05350 0.00058 -0.00011 0.00790 0.00779 -1.04571 D3 1.03016 0.00032 -0.00030 0.00947 0.00913 1.03929 D4 -1.02674 -0.00119 0.00036 -0.01902 -0.01866 -1.04539 D5 1.04312 0.00044 -0.00007 0.00552 0.00543 1.04855 D6 3.12679 0.00018 -0.00026 0.00709 0.00677 3.13355 D7 1.06647 -0.00075 0.00034 -0.01137 -0.01097 1.05550 D8 3.13633 0.00088 -0.00009 0.01318 0.01312 -3.13374 D9 -1.06319 0.00062 -0.00028 0.01475 0.01446 -1.04874 D10 -3.13682 0.00092 0.00008 0.07587 0.07589 -3.06092 D11 -1.02274 0.00118 0.00043 0.08870 0.08911 -0.93362 D12 1.01737 0.00033 -0.00052 0.06838 0.06782 1.08519 D13 1.03559 0.00036 -0.00020 0.05739 0.05715 1.09275 D14 -3.13351 0.00062 0.00014 0.07021 0.07037 -3.06314 D15 -1.09341 -0.00024 -0.00081 0.04989 0.04908 -1.04432 D16 -1.00168 -0.00024 0.00079 0.04916 0.04997 -0.95171 D17 1.11240 0.00001 0.00114 0.06199 0.06319 1.17559 D18 -3.13068 -0.00084 0.00019 0.04167 0.04190 -3.08879 D19 1.02959 0.00029 -0.00031 -0.02868 -0.02907 1.00052 D20 -3.11241 -0.00075 0.00051 -0.02166 -0.02110 -3.13351 D21 -1.06717 0.00010 -0.00035 -0.02189 -0.02221 -1.08938 D22 3.13221 0.00038 -0.00016 0.00596 0.00579 3.13800 D23 -1.02877 0.00076 0.00032 0.01526 0.01557 -1.01320 D24 1.01778 0.00005 -0.00051 -0.00189 -0.00241 1.01537 D25 1.03651 -0.00075 -0.00019 -0.01439 -0.01458 1.02193 D26 -3.12448 -0.00037 0.00030 -0.00510 -0.00480 -3.12927 D27 -1.07792 -0.00108 -0.00054 -0.02224 -0.02279 -1.10070 D28 -1.03152 0.00034 0.00027 0.00868 0.00896 -1.02255 D29 1.09069 0.00071 0.00076 0.01797 0.01875 1.10943 D30 3.13724 0.00000 -0.00008 0.00083 0.00076 3.13800 D31 3.14119 0.00001 -0.00001 0.00082 0.00081 -3.14118 D32 -1.04375 -0.00007 0.00006 -0.00050 -0.00045 -1.04420 D33 1.04660 0.00013 -0.00001 0.00299 0.00301 1.04960 D34 1.02915 -0.00043 -0.00031 -0.00904 -0.00937 1.01979 D35 3.12739 -0.00050 -0.00025 -0.01036 -0.01063 3.11676 D36 -1.06545 -0.00030 -0.00032 -0.00687 -0.00717 -1.07262 D37 -1.03088 0.00038 0.00028 0.00925 0.00954 -1.02134 D38 1.06737 0.00031 0.00035 0.00793 0.00827 1.07563 D39 -3.12548 0.00050 0.00028 0.01142 0.01173 -3.11375 Item Value Threshold Converged? Maximum Force 0.007110 0.000450 NO RMS Force 0.001514 0.000300 NO Maximum Displacement 0.124427 0.001800 NO RMS Displacement 0.040103 0.001200 NO Predicted change in Energy=-6.799594D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.032972 -0.025649 -0.012142 2 6 0 -0.010808 0.031636 1.511672 3 6 0 1.404988 0.042126 2.075908 4 6 0 1.471518 -0.013433 3.606127 5 6 0 2.911068 -0.006053 4.131460 6 1 0 2.933425 -0.046565 5.222706 7 1 0 3.476371 -0.863075 3.754463 8 1 0 3.436721 0.901155 3.821621 9 1 0 0.921984 0.835570 4.015506 10 1 0 0.961557 -0.918001 3.954825 11 1 0 1.944673 -0.815327 1.658647 12 1 0 1.909365 0.945639 1.717038 13 8 0 -0.667700 1.222829 1.987424 14 1 0 -1.564094 1.233277 1.649819 15 1 0 -0.540356 -0.844047 1.911510 16 1 0 -1.059488 -0.030074 -0.389371 17 1 0 0.482391 0.842202 -0.428963 18 1 0 0.457988 -0.932702 -0.374916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525052 0.000000 3 C 2.536193 1.524123 0.000000 4 C 3.918611 2.566332 1.532672 0.000000 5 C 5.083030 3.924547 2.548704 1.532428 0.000000 6 H 6.016941 4.737763 3.499475 2.179816 1.092226 7 H 5.215753 4.241584 2.815593 2.182506 1.093701 8 H 5.253140 4.239974 2.813074 2.178286 1.093315 9 H 4.227953 2.790268 2.150555 1.091047 2.162921 10 H 4.185953 2.795765 2.156109 1.095397 2.159501 11 H 2.706696 2.136083 1.095715 2.158608 2.775545 12 H 2.775993 2.136501 1.095226 2.163374 2.781827 13 O 2.441279 1.441107 2.387033 2.953776 4.349094 14 H 2.586764 1.968686 3.227359 3.820519 5.265127 15 H 2.151197 1.098687 2.143990 2.758493 4.188406 16 H 1.093644 2.171981 3.486611 4.729722 6.016960 17 H 1.092018 2.160168 2.786698 4.241749 5.235978 18 H 1.093340 2.170007 2.802434 4.209632 5.213800 6 7 8 9 10 6 H 0.000000 7 H 1.765564 0.000000 8 H 1.764800 1.765953 0.000000 9 H 2.506270 3.078706 2.523052 0.000000 10 H 2.501038 2.523381 3.074656 1.755067 0.000000 11 H 3.777717 2.596309 3.138626 3.053872 2.499898 12 H 3.784558 3.142937 2.600782 2.503995 3.062546 13 O 5.004649 4.964549 4.507108 2.605797 3.332911 14 H 5.884828 5.850684 5.462159 3.454740 4.039797 15 H 4.864890 4.419382 4.744618 3.063715 2.536996 16 H 6.887600 6.199941 6.230212 4.906986 4.872892 17 H 6.224053 5.419680 5.176776 4.466160 4.748211 18 H 6.184367 5.115394 5.463223 4.755826 4.358951 11 12 13 14 15 11 H 0.000000 12 H 1.762288 0.000000 13 O 3.329664 2.605994 0.000000 14 H 4.063041 3.485996 0.957919 0.000000 15 H 2.498026 3.040054 2.072186 2.330621 0.000000 16 H 3.719675 3.768695 2.715220 2.451322 2.495216 17 H 3.040359 2.579200 2.703057 2.943192 3.060598 18 H 2.521783 3.164005 3.390301 3.588849 2.496456 16 17 18 16 H 0.000000 17 H 1.771955 0.000000 18 H 1.765696 1.775894 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 -2.220597 -0.904579 -0.047927 2 6 0 -1.071161 0.026602 0.322854 3 6 0 0.282236 -0.503963 -0.135152 4 6 0 1.475149 0.346463 0.315200 5 6 0 2.815353 -0.223740 -0.161303 6 1 0 3.649611 0.397778 0.171396 7 1 0 2.977583 -1.234007 0.224991 8 1 0 2.853616 -0.275085 -1.252740 9 1 0 1.348195 1.362383 -0.061859 10 1 0 1.476060 0.412804 1.408586 11 1 0 0.397519 -1.522815 0.251166 12 1 0 0.270128 -0.573500 -1.228101 13 8 0 -1.247892 1.322175 -0.282989 14 1 0 -2.091529 1.678557 -0.002137 15 1 0 -1.047325 0.150423 1.414281 16 1 0 -3.178304 -0.499130 0.290399 17 1 0 -2.265818 -1.033809 -1.131329 18 1 0 -2.092485 -1.885706 0.417228 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2106689 1.7238409 1.4989229 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.4984488974 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= 234 RedAO= T EigKep= 1.15D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273841/Gau-84554.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.005858 -0.000760 -0.003646 Ang= -0.80 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -273.078686758 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0046 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 0.000393624 -0.000198768 0.000649719 2 6 -0.001285417 0.001736484 0.000229141 3 6 -0.001052736 -0.000292975 0.001778500 4 6 0.002332134 -0.000006411 -0.001678693 5 6 -0.002022734 0.000142533 -0.000271082 6 1 0.000270336 -0.000008429 0.000197821 7 1 0.000199228 -0.000004251 -0.000023777 8 1 0.000282033 0.000007895 0.000039318 9 1 -0.000570563 0.000251383 0.000597236 10 1 -0.000462651 -0.000018730 0.000288518 11 1 0.000163291 0.000357027 -0.000453891 12 1 0.000516415 0.000154226 -0.000346709 13 8 0.006649420 -0.001989164 0.001470479 14 1 -0.004971408 0.000097685 -0.001842317 15 1 -0.000218966 -0.000574319 0.000272483 16 1 -0.000149714 0.000081596 -0.000268574 17 1 0.000097488 0.000080675 -0.000558332 18 1 -0.000169782 0.000183544 -0.000079841 ------------------------------------------------------------------- Cartesian Forces: Max 0.006649420 RMS 0.001385012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005302368 RMS 0.000695592 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= -6.42D-04 DEPred=-6.80D-04 R= 9.45D-01 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 8.4853D-01 6.5813D-01 Trust test= 9.45D-01 RLast= 2.19D-01 DXMaxT set to 6.58D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00237 0.00257 0.00370 Eigenvalues --- 0.03306 0.03450 0.04169 0.04450 0.04742 Eigenvalues --- 0.04750 0.05390 0.05426 0.05468 0.05521 Eigenvalues --- 0.07171 0.08247 0.08512 0.12151 0.12390 Eigenvalues --- 0.14396 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16033 0.16354 0.17409 0.20371 0.22012 Eigenvalues --- 0.22891 0.25608 0.28519 0.28571 0.28619 Eigenvalues --- 0.32271 0.34646 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34820 0.35034 0.46570 RFO step: Lambda=-1.41327167D-04 EMin= 2.35711399D-03 Quartic linear search produced a step of -0.00549. Iteration 1 RMS(Cart)= 0.00966739 RMS(Int)= 0.00007058 Iteration 2 RMS(Cart)= 0.00007351 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88193 0.00025 0.00008 -0.00061 -0.00053 2.88140 R2 2.06669 0.00023 -0.00001 0.00079 0.00078 2.06747 R3 2.06362 0.00032 -0.00001 0.00113 0.00112 2.06474 R4 2.06611 -0.00020 -0.00001 -0.00037 -0.00038 2.06574 R5 2.88017 -0.00027 0.00004 -0.00170 -0.00166 2.87851 R6 2.72330 -0.00245 0.00008 -0.00931 -0.00923 2.71406 R7 2.07622 0.00066 -0.00004 0.00270 0.00266 2.07887 R8 2.89633 -0.00086 0.00009 -0.00450 -0.00441 2.89192 R9 2.07060 -0.00003 -0.00003 0.00054 0.00051 2.07111 R10 2.06968 0.00048 -0.00002 0.00175 0.00173 2.07141 R11 2.89587 -0.00121 0.00010 -0.00589 -0.00579 2.89007 R12 2.06178 0.00071 -0.00001 0.00218 0.00217 2.06395 R13 2.07000 0.00032 -0.00002 0.00129 0.00127 2.07127 R14 2.06401 0.00020 -0.00000 0.00062 0.00062 2.06463 R15 2.06680 0.00011 -0.00001 0.00056 0.00055 2.06735 R16 2.06607 0.00013 -0.00001 0.00064 0.00063 2.06670 R17 1.81021 0.00530 0.00011 0.01030 0.01040 1.82061 A1 1.93739 0.00013 0.00002 0.00056 0.00058 1.93797 A2 1.92269 0.00061 -0.00004 0.00475 0.00471 1.92740 A3 1.93496 0.00007 -0.00007 0.00155 0.00148 1.93644 A4 1.89075 -0.00036 0.00002 -0.00250 -0.00248 1.88827 A5 1.87935 -0.00017 0.00005 -0.00257 -0.00252 1.87682 A6 1.89731 -0.00032 0.00002 -0.00210 -0.00208 1.89523 A7 1.96455 0.00030 0.00004 0.00035 0.00039 1.96495 A8 1.93295 0.00047 -0.00005 0.00277 0.00272 1.93567 A9 1.90359 -0.00016 0.00006 0.00091 0.00097 1.90456 A10 1.87080 -0.00089 -0.00010 -0.00550 -0.00559 1.86521 A11 1.89493 0.00012 0.00006 0.00002 0.00008 1.89501 A12 1.89544 0.00015 -0.00001 0.00138 0.00136 1.89679 A13 1.99290 -0.00036 -0.00003 0.00041 0.00038 1.99328 A14 1.88722 -0.00000 -0.00007 0.00156 0.00148 1.88870 A15 1.88827 0.00018 0.00002 -0.00021 -0.00019 1.88808 A16 1.90758 0.00042 -0.00000 0.00443 0.00442 1.91200 A17 1.91459 0.00007 -0.00003 0.00042 0.00039 1.91498 A18 1.86917 -0.00031 0.00012 -0.00720 -0.00708 1.86209 A19 1.96369 0.00045 -0.00001 0.00383 0.00382 1.96751 A20 1.90133 0.00005 -0.00003 0.00195 0.00192 1.90325 A21 1.90450 -0.00014 -0.00002 0.00034 0.00031 1.90481 A22 1.91853 -0.00021 -0.00002 -0.00034 -0.00038 1.91816 A23 1.90941 -0.00001 -0.00002 0.00107 0.00104 1.91046 A24 1.86363 -0.00018 0.00011 -0.00745 -0.00734 1.85628 A25 1.94073 0.00031 0.00001 0.00219 0.00220 1.94293 A26 1.94293 0.00008 -0.00005 0.00137 0.00131 1.94424 A27 1.93745 0.00025 -0.00006 0.00258 0.00252 1.93997 A28 1.88047 -0.00019 0.00003 -0.00172 -0.00170 1.87877 A29 1.87976 -0.00025 0.00003 -0.00188 -0.00185 1.87792 A30 1.87971 -0.00023 0.00004 -0.00291 -0.00287 1.87684 A31 1.89570 0.00009 -0.00023 0.00421 0.00398 1.89967 D1 -3.13966 0.00028 0.00009 0.01683 0.01692 -3.12273 D2 -1.04571 -0.00032 -0.00004 0.01199 0.01195 -1.03377 D3 1.03929 0.00005 -0.00005 0.01596 0.01591 1.05520 D4 -1.04539 0.00032 0.00010 0.01718 0.01729 -1.02811 D5 1.04855 -0.00029 -0.00003 0.01234 0.01231 1.06086 D6 3.13355 0.00008 -0.00004 0.01631 0.01627 -3.13336 D7 1.05550 0.00036 0.00006 0.01868 0.01875 1.07425 D8 -3.13374 -0.00025 -0.00007 0.01384 0.01377 -3.11997 D9 -1.04874 0.00013 -0.00008 0.01781 0.01773 -1.03101 D10 -3.06092 -0.00009 -0.00042 -0.00162 -0.00203 -3.06296 D11 -0.93362 0.00021 -0.00049 0.00548 0.00499 -0.92863 D12 1.08519 -0.00007 -0.00037 -0.00228 -0.00265 1.08254 D13 1.09275 -0.00026 -0.00031 -0.00155 -0.00186 1.09088 D14 -3.06314 0.00004 -0.00039 0.00555 0.00516 -3.05798 D15 -1.04432 -0.00024 -0.00027 -0.00221 -0.00248 -1.04680 D16 -0.95171 -0.00002 -0.00027 -0.00024 -0.00051 -0.95223 D17 1.17559 0.00028 -0.00035 0.00686 0.00651 1.18210 D18 -3.08879 0.00000 -0.00023 -0.00090 -0.00113 -3.08991 D19 1.00052 0.00004 0.00016 -0.00022 -0.00006 1.00046 D20 -3.13351 0.00012 0.00012 -0.00168 -0.00156 -3.13507 D21 -1.08938 -0.00015 0.00012 -0.00388 -0.00376 -1.09314 D22 3.13800 0.00007 -0.00003 0.00955 0.00952 -3.13566 D23 -1.01320 0.00014 -0.00009 0.01304 0.01296 -1.00024 D24 1.01537 -0.00012 0.00001 0.00542 0.00543 1.02080 D25 1.02193 0.00000 0.00008 0.00399 0.00407 1.02599 D26 -3.12927 0.00008 0.00003 0.00748 0.00751 -3.12177 D27 -1.10070 -0.00018 0.00013 -0.00014 -0.00002 -1.10073 D28 -1.02255 0.00010 -0.00005 0.00988 0.00983 -1.01273 D29 1.10943 0.00017 -0.00010 0.01337 0.01327 1.12270 D30 3.13800 -0.00009 -0.00000 0.00574 0.00574 -3.13944 D31 -3.14118 0.00006 -0.00000 0.00316 0.00315 -3.13803 D32 -1.04420 0.00007 0.00000 0.00338 0.00338 -1.04082 D33 1.04960 -0.00000 -0.00002 0.00234 0.00233 1.05193 D34 1.01979 -0.00017 0.00005 -0.00170 -0.00165 1.01813 D35 3.11676 -0.00015 0.00006 -0.00148 -0.00142 3.11534 D36 -1.07262 -0.00022 0.00004 -0.00252 -0.00248 -1.07510 D37 -1.02134 0.00017 -0.00005 0.00689 0.00684 -1.01450 D38 1.07563 0.00019 -0.00005 0.00712 0.00707 1.08271 D39 -3.11375 0.00011 -0.00006 0.00608 0.00602 -3.10773 Item Value Threshold Converged? Maximum Force 0.005302 0.000450 NO RMS Force 0.000696 0.000300 NO Maximum Displacement 0.037094 0.001800 NO RMS Displacement 0.009669 0.001200 NO Predicted change in Energy=-7.097336D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033907 -0.025264 -0.011618 2 6 0 -0.010271 0.029578 1.511984 3 6 0 1.405017 0.037405 2.075159 4 6 0 1.472699 -0.017710 3.603006 5 6 0 2.907558 0.000148 4.131976 6 1 0 2.929151 -0.043560 5.223441 7 1 0 3.482678 -0.850516 3.754581 8 1 0 3.429195 0.911782 3.827207 9 1 0 0.913955 0.825373 4.015205 10 1 0 0.965850 -0.924468 3.952672 11 1 0 1.946433 -0.816904 1.653015 12 1 0 1.911472 0.940283 1.714827 13 8 0 -0.656434 1.218996 1.992077 14 1 0 -1.559177 1.239872 1.656216 15 1 0 -0.541947 -0.846305 1.912424 16 1 0 -1.060615 -0.010553 -0.389265 17 1 0 0.496617 0.832210 -0.432431 18 1 0 0.438359 -0.940858 -0.377142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524772 0.000000 3 C 2.535561 1.523243 0.000000 4 C 3.916047 2.563944 1.530338 0.000000 5 C 5.081558 3.921600 2.547452 1.529362 0.000000 6 H 6.015470 4.735025 3.498744 2.178928 1.092553 7 H 5.218397 4.243171 2.815233 2.180953 1.093993 8 H 5.254304 4.238923 2.816292 2.177636 1.093648 9 H 4.223426 2.784528 2.150770 1.092196 2.160806 10 H 4.186129 2.796422 2.154790 1.096071 2.158076 11 H 2.705447 2.136612 1.095984 2.160000 2.781471 12 H 2.774418 2.136264 1.096141 2.162289 2.778245 13 O 2.439368 1.436221 2.377528 2.942404 4.332066 14 H 2.590113 1.970970 3.226126 3.816252 5.255285 15 H 2.152707 1.100092 2.144317 2.757433 4.188315 16 H 1.094058 2.172459 3.486406 4.728209 6.015657 17 H 1.092612 2.163770 2.782969 4.237906 5.228649 18 H 1.093140 2.170670 2.811620 4.214693 5.226335 6 7 8 9 10 6 H 0.000000 7 H 1.764970 0.000000 8 H 1.764140 1.764605 0.000000 9 H 2.505173 3.078127 2.523736 0.000000 10 H 2.499080 2.525694 3.075000 1.751727 0.000000 11 H 3.783086 2.603413 3.148658 3.056636 2.502306 12 H 3.783383 3.136279 2.601239 2.509977 3.062588 13 O 4.989206 4.951924 4.489370 2.591160 3.327188 14 H 5.875149 5.847492 5.450202 3.442821 4.041515 15 H 4.863718 4.426191 4.746287 3.055462 2.538145 16 H 6.886348 6.206328 6.227980 4.898679 4.877932 17 H 6.218768 5.411026 5.172123 4.467179 4.747128 18 H 6.194813 5.132950 5.482146 4.757990 4.361858 11 12 13 14 15 11 H 0.000000 12 H 1.758621 0.000000 13 O 3.321862 2.597824 0.000000 14 H 4.064436 3.484049 0.963423 0.000000 15 H 2.502038 3.041415 2.070005 2.335066 0.000000 16 H 3.723365 3.763588 2.710340 2.448698 2.503052 17 H 3.028304 2.573754 2.712447 2.958873 3.065024 18 H 2.532032 3.175702 3.387733 3.588910 2.492398 16 17 18 16 H 0.000000 17 H 1.771182 0.000000 18 H 1.764238 1.774886 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 -2.223925 -0.897844 -0.049271 2 6 0 -1.071766 0.028713 0.323488 3 6 0 0.279879 -0.506344 -0.131530 4 6 0 1.473237 0.339741 0.317879 5 6 0 2.811302 -0.222859 -0.163796 6 1 0 3.646581 0.395945 0.172453 7 1 0 2.976868 -1.236529 0.212877 8 1 0 2.850854 -0.266589 -1.255854 9 1 0 1.345131 1.360290 -0.049493 10 1 0 1.476633 0.403698 1.412077 11 1 0 0.390069 -1.527811 0.250102 12 1 0 0.268555 -0.578418 -1.225240 13 8 0 -1.235039 1.319662 -0.284397 14 1 0 -2.081822 1.688066 -0.009766 15 1 0 -1.049209 0.154137 1.416174 16 1 0 -3.182997 -0.480831 0.272044 17 1 0 -2.260980 -1.044101 -1.131415 18 1 0 -2.111739 -1.873599 0.430596 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2346508 1.7275515 1.5031874 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.7236328248 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= 234 RedAO= T EigKep= 1.15D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273841/Gau-84554.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000081 0.000227 0.001076 Ang= 0.13 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 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. SCF Done: E(RB3LYP) = -273.078754011 A.U. after 8 cycles NFock= 8 Conv=0.68D-08 -V/T= 2.0046 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 0.000085805 -0.000200270 -0.000233110 2 6 -0.000701661 0.000119893 0.000142135 3 6 0.000542267 -0.000150030 0.000200110 4 6 0.000185351 -0.000040508 -0.000173404 5 6 -0.000132212 -0.000000881 0.000126745 6 1 0.000064539 -0.000006736 0.000027847 7 1 0.000050757 -0.000018413 -0.000005938 8 1 0.000002795 0.000000572 -0.000009891 9 1 -0.000043730 0.000095314 -0.000026832 10 1 -0.000036813 -0.000084931 0.000029535 11 1 -0.000041526 0.000043846 0.000034841 12 1 -0.000026552 0.000058238 -0.000045392 13 8 -0.000290068 0.000398650 0.000089784 14 1 0.000278500 -0.000116460 0.000033760 15 1 0.000137755 -0.000140698 -0.000221265 16 1 -0.000060754 0.000051429 -0.000017321 17 1 -0.000037319 -0.000021109 -0.000018012 18 1 0.000022866 0.000012095 0.000066407 ------------------------------------------------------------------- Cartesian Forces: Max 0.000701661 RMS 0.000170519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000582005 RMS 0.000098360 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= -6.73D-05 DEPred=-7.10D-05 R= 9.48D-01 TightC=F SS= 1.41D+00 RLast= 6.13D-02 DXNew= 1.1068D+00 1.8405D-01 Trust test= 9.48D-01 RLast= 6.13D-02 DXMaxT set to 6.58D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00235 0.00237 0.00237 0.00257 0.00370 Eigenvalues --- 0.03281 0.03414 0.03930 0.04568 0.04726 Eigenvalues --- 0.04814 0.05370 0.05401 0.05459 0.05486 Eigenvalues --- 0.07239 0.08302 0.08520 0.12202 0.12399 Eigenvalues --- 0.14490 0.16000 0.16000 0.16000 0.16011 Eigenvalues --- 0.16023 0.16400 0.17411 0.20419 0.21864 Eigenvalues --- 0.23017 0.26166 0.28519 0.28580 0.28781 Eigenvalues --- 0.32659 0.34598 0.34812 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34830 0.35112 0.47815 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-4.60256950D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03497 -0.03497 Iteration 1 RMS(Cart)= 0.00165838 RMS(Int)= 0.00000133 Iteration 2 RMS(Cart)= 0.00000200 RMS(Int)= 0.00000042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88140 0.00021 -0.00002 0.00072 0.00071 2.88211 R2 2.06747 0.00006 0.00003 0.00017 0.00020 2.06766 R3 2.06474 -0.00003 0.00004 -0.00009 -0.00005 2.06469 R4 2.06574 -0.00002 -0.00001 -0.00006 -0.00008 2.06566 R5 2.87851 0.00058 -0.00006 0.00196 0.00191 2.88042 R6 2.71406 0.00028 -0.00032 0.00089 0.00057 2.71464 R7 2.07887 -0.00004 0.00009 -0.00013 -0.00004 2.07884 R8 2.89192 -0.00003 -0.00015 -0.00002 -0.00018 2.89174 R9 2.07111 -0.00007 0.00002 -0.00020 -0.00018 2.07093 R10 2.07141 0.00005 0.00006 0.00012 0.00018 2.07159 R11 2.89007 0.00003 -0.00020 0.00019 -0.00002 2.89006 R12 2.06395 0.00009 0.00008 0.00022 0.00029 2.06425 R13 2.07127 0.00010 0.00004 0.00025 0.00030 2.07157 R14 2.06463 0.00003 0.00002 0.00008 0.00010 2.06472 R15 2.06735 0.00004 0.00002 0.00011 0.00013 2.06748 R16 2.06670 0.00000 0.00002 0.00000 0.00002 2.06672 R17 1.82061 -0.00028 0.00036 -0.00070 -0.00033 1.82027 A1 1.93797 -0.00000 0.00002 0.00001 0.00003 1.93801 A2 1.92740 0.00005 0.00016 0.00024 0.00040 1.92780 A3 1.93644 -0.00009 0.00005 -0.00055 -0.00050 1.93594 A4 1.88827 -0.00003 -0.00009 -0.00024 -0.00033 1.88795 A5 1.87682 0.00006 -0.00009 0.00046 0.00038 1.87720 A6 1.89523 0.00002 -0.00007 0.00008 0.00001 1.89524 A7 1.96495 -0.00004 0.00001 -0.00048 -0.00046 1.96448 A8 1.93567 0.00008 0.00010 0.00087 0.00096 1.93663 A9 1.90456 -0.00013 0.00003 -0.00214 -0.00210 1.90245 A10 1.86521 0.00000 -0.00020 0.00064 0.00044 1.86565 A11 1.89501 0.00001 0.00000 -0.00068 -0.00068 1.89432 A12 1.89679 0.00009 0.00005 0.00192 0.00197 1.89876 A13 1.99328 -0.00003 0.00001 -0.00020 -0.00018 1.99310 A14 1.88870 0.00002 0.00005 -0.00003 0.00002 1.88872 A15 1.88808 -0.00003 -0.00001 -0.00037 -0.00037 1.88770 A16 1.91200 -0.00001 0.00015 -0.00007 0.00008 1.91209 A17 1.91498 0.00005 0.00001 0.00036 0.00038 1.91535 A18 1.86209 0.00001 -0.00025 0.00034 0.00009 1.86218 A19 1.96751 0.00022 0.00013 0.00098 0.00111 1.96862 A20 1.90325 -0.00011 0.00007 -0.00081 -0.00074 1.90251 A21 1.90481 -0.00005 0.00001 -0.00009 -0.00008 1.90473 A22 1.91816 -0.00004 -0.00001 -0.00013 -0.00014 1.91802 A23 1.91046 -0.00007 0.00004 -0.00015 -0.00011 1.91035 A24 1.85628 0.00005 -0.00026 0.00016 -0.00010 1.85618 A25 1.94293 0.00009 0.00008 0.00062 0.00069 1.94363 A26 1.94424 0.00003 0.00005 0.00012 0.00016 1.94441 A27 1.93997 -0.00003 0.00009 -0.00027 -0.00018 1.93979 A28 1.87877 -0.00005 -0.00006 -0.00017 -0.00023 1.87854 A29 1.87792 -0.00003 -0.00006 -0.00009 -0.00016 1.87776 A30 1.87684 -0.00002 -0.00010 -0.00024 -0.00034 1.87650 A31 1.89967 -0.00023 0.00014 -0.00151 -0.00137 1.89830 D1 -3.12273 -0.00003 0.00059 -0.00063 -0.00004 -3.12277 D2 -1.03377 -0.00001 0.00042 0.00047 0.00088 -1.03288 D3 1.05520 0.00007 0.00056 0.00201 0.00257 1.05776 D4 -1.02811 -0.00004 0.00060 -0.00076 -0.00016 -1.02827 D5 1.06086 -0.00002 0.00043 0.00033 0.00076 1.06162 D6 -3.13336 0.00006 0.00057 0.00188 0.00245 -3.13092 D7 1.07425 -0.00005 0.00066 -0.00086 -0.00020 1.07404 D8 -3.11997 -0.00002 0.00048 0.00024 0.00072 -3.11925 D9 -1.03101 0.00005 0.00062 0.00178 0.00240 -1.02861 D10 -3.06296 0.00010 -0.00007 0.00315 0.00308 -3.05988 D11 -0.92863 0.00008 0.00017 0.00290 0.00307 -0.92556 D12 1.08254 0.00008 -0.00009 0.00308 0.00299 1.08553 D13 1.09088 0.00003 -0.00007 0.00193 0.00186 1.09274 D14 -3.05798 0.00001 0.00018 0.00167 0.00185 -3.05612 D15 -1.04680 0.00001 -0.00009 0.00186 0.00177 -1.04503 D16 -0.95223 -0.00008 -0.00002 -0.00031 -0.00033 -0.95256 D17 1.18210 -0.00010 0.00023 -0.00057 -0.00034 1.18176 D18 -3.08991 -0.00010 -0.00004 -0.00038 -0.00042 -3.09033 D19 1.00046 -0.00002 -0.00000 -0.00073 -0.00073 0.99973 D20 -3.13507 -0.00002 -0.00005 -0.00037 -0.00043 -3.13549 D21 -1.09314 0.00004 -0.00013 0.00015 0.00002 -1.09312 D22 -3.13566 0.00001 0.00033 -0.00054 -0.00021 -3.13587 D23 -1.00024 0.00002 0.00045 -0.00063 -0.00017 -1.00041 D24 1.02080 -0.00001 0.00019 -0.00094 -0.00075 1.02005 D25 1.02599 0.00001 0.00014 -0.00031 -0.00017 1.02583 D26 -3.12177 0.00003 0.00026 -0.00040 -0.00013 -3.12190 D27 -1.10073 -0.00001 -0.00000 -0.00071 -0.00071 -1.10143 D28 -1.01273 -0.00002 0.00034 -0.00088 -0.00054 -1.01326 D29 1.12270 -0.00000 0.00046 -0.00097 -0.00050 1.12220 D30 -3.13944 -0.00004 0.00020 -0.00128 -0.00108 -3.14052 D31 -3.13803 -0.00002 0.00011 0.00025 0.00036 -3.13767 D32 -1.04082 -0.00000 0.00012 0.00053 0.00065 -1.04017 D33 1.05193 -0.00002 0.00008 0.00013 0.00021 1.05214 D34 1.01813 0.00000 -0.00006 0.00071 0.00066 1.01879 D35 3.11534 0.00002 -0.00005 0.00099 0.00094 3.11629 D36 -1.07510 -0.00000 -0.00009 0.00060 0.00051 -1.07459 D37 -1.01450 0.00001 0.00024 0.00068 0.00092 -1.01358 D38 1.08271 0.00003 0.00025 0.00096 0.00121 1.08392 D39 -3.10773 0.00000 0.00021 0.00057 0.00078 -3.10696 Item Value Threshold Converged? Maximum Force 0.000582 0.000450 NO RMS Force 0.000098 0.000300 YES Maximum Displacement 0.004949 0.001800 NO RMS Displacement 0.001658 0.001200 NO Predicted change in Energy=-2.300175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034617 -0.026298 -0.011754 2 6 0 -0.011015 0.031101 1.512128 3 6 0 1.405447 0.038871 2.075080 4 6 0 1.473522 -0.018027 3.602749 5 6 0 2.907917 -0.000564 4.132964 6 1 0 2.929353 -0.045932 5.224416 7 1 0 3.483874 -0.850311 3.754581 8 1 0 3.429438 0.911696 3.829826 9 1 0 0.914413 0.824801 4.015389 10 1 0 0.966380 -0.925172 3.951471 11 1 0 1.947014 -0.814628 1.651746 12 1 0 1.911099 0.942533 1.715295 13 8 0 -0.657334 1.221037 1.991634 14 1 0 -1.559652 1.240639 1.655063 15 1 0 -0.541416 -0.845853 1.911864 16 1 0 -1.061380 -0.011549 -0.389550 17 1 0 0.496287 0.830019 -0.434376 18 1 0 0.437299 -0.942854 -0.375194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525145 0.000000 3 C 2.536318 1.524251 0.000000 4 C 3.916528 2.564559 1.530243 0.000000 5 C 5.083095 3.923003 2.548305 1.529353 0.000000 6 H 6.016892 4.736326 3.499686 2.179455 1.092605 7 H 5.219584 4.244966 2.816243 2.181116 1.094062 8 H 5.257114 4.240742 2.817356 2.177511 1.093661 9 H 4.224087 2.784366 2.150256 1.092352 2.160812 10 H 4.185347 2.796454 2.154763 1.096227 2.158103 11 H 2.704729 2.137436 1.095886 2.159904 2.782531 12 H 2.776174 2.136939 1.096237 2.162552 2.779965 13 O 2.440734 1.436524 2.378980 2.944744 4.334584 14 H 2.590201 1.970200 3.226837 3.818097 5.257352 15 H 2.151470 1.100074 2.144680 2.757601 4.188758 16 H 1.094161 2.172893 3.487431 4.729083 6.017356 17 H 1.092587 2.164371 2.783857 4.239405 5.231293 18 H 1.093100 2.170612 2.811572 4.213442 5.226409 6 7 8 9 10 6 H 0.000000 7 H 1.764918 0.000000 8 H 1.764092 1.764453 0.000000 9 H 2.505974 3.078336 2.523358 0.000000 10 H 2.499343 2.526291 3.074986 1.751911 0.000000 11 H 3.784159 2.604828 3.149890 3.056273 2.502519 12 H 3.785213 3.137930 2.603372 2.509517 3.062891 13 O 4.992035 4.954600 4.491809 2.592870 3.329207 14 H 5.877645 5.849547 5.452414 3.444569 4.042903 15 H 4.864063 4.427029 4.747129 3.055378 2.537663 16 H 6.887942 6.207791 6.230807 4.899666 4.877600 17 H 6.221658 5.412629 5.176241 4.469370 4.747351 18 H 6.194387 5.132760 5.484017 4.757043 4.358930 11 12 13 14 15 11 H 0.000000 12 H 1.758677 0.000000 13 O 3.322963 2.598225 0.000000 14 H 4.064584 3.484050 0.963246 0.000000 15 H 2.502183 3.041676 2.071674 2.335851 0.000000 16 H 3.723205 3.765139 2.711560 2.448815 2.502585 17 H 3.026777 2.575934 2.714638 2.959941 3.064346 18 H 2.530645 3.177564 3.388586 3.588509 2.489564 16 17 18 16 H 0.000000 17 H 1.771036 0.000000 18 H 1.764532 1.774840 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 -2.224069 -0.898818 -0.048674 2 6 0 -1.072158 0.029128 0.322923 3 6 0 0.280208 -0.505956 -0.133293 4 6 0 1.473644 0.338701 0.318271 5 6 0 2.812487 -0.222178 -0.163223 6 1 0 3.647646 0.395728 0.175136 7 1 0 2.978085 -1.236860 0.210900 8 1 0 2.853068 -0.263331 -1.255356 9 1 0 1.345349 1.359978 -0.047470 10 1 0 1.476230 0.400877 1.412731 11 1 0 0.389841 -1.528207 0.246113 12 1 0 0.268645 -0.575608 -1.227254 13 8 0 -1.236404 1.320707 -0.284075 14 1 0 -2.083414 1.687246 -0.008274 15 1 0 -1.049159 0.151603 1.415916 16 1 0 -3.183382 -0.482451 0.273113 17 1 0 -2.262170 -1.045802 -1.130659 18 1 0 -2.110178 -1.874092 0.431677 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2298980 1.7263454 1.5020775 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.6605264658 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= 234 RedAO= T EigKep= 1.15D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273841/Gau-84554.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000394 -0.000004 -0.000102 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) = -273.078756415 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0046 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 0.000034756 0.000027815 -0.000085242 2 6 -0.000141628 0.000009884 0.000076192 3 6 0.000201189 -0.000009072 0.000017075 4 6 -0.000033444 -0.000001243 -0.000000027 5 6 -0.000018720 0.000008108 0.000006700 6 1 -0.000011745 -0.000002805 -0.000013800 7 1 0.000010740 -0.000007104 -0.000001383 8 1 0.000006540 0.000005307 -0.000003642 9 1 -0.000001604 0.000016696 -0.000001153 10 1 0.000002408 -0.000008207 -0.000007271 11 1 -0.000041573 0.000001546 -0.000005766 12 1 -0.000040309 0.000003787 -0.000007280 13 8 -0.000018349 -0.000073739 -0.000036292 14 1 0.000068606 -0.000016734 0.000020689 15 1 -0.000001579 0.000029752 -0.000005385 16 1 -0.000007895 0.000016091 0.000013093 17 1 -0.000011336 -0.000001393 -0.000021544 18 1 0.000003944 0.000001311 0.000055037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000201189 RMS 0.000042958 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000102454 RMS 0.000023933 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= -2.40D-06 DEPred=-2.30D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 9.37D-03 DXNew= 1.1068D+00 2.8101D-02 Trust test= 1.05D+00 RLast= 9.37D-03 DXMaxT set to 6.58D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00234 0.00237 0.00237 0.00261 0.00371 Eigenvalues --- 0.03267 0.03406 0.04143 0.04492 0.04646 Eigenvalues --- 0.04845 0.05368 0.05402 0.05479 0.05498 Eigenvalues --- 0.07202 0.08299 0.08507 0.12214 0.12391 Eigenvalues --- 0.14508 0.15235 0.16000 0.16000 0.16019 Eigenvalues --- 0.16045 0.16447 0.17190 0.20404 0.21190 Eigenvalues --- 0.23420 0.26156 0.28130 0.28522 0.28666 Eigenvalues --- 0.32974 0.34666 0.34798 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34819 Eigenvalues --- 0.34925 0.35739 0.47349 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-3.19279584D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92621 0.09509 -0.02131 Iteration 1 RMS(Cart)= 0.00062123 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88211 0.00004 -0.00006 0.00022 0.00016 2.88227 R2 2.06766 0.00000 0.00000 0.00002 0.00002 2.06769 R3 2.06469 0.00000 0.00003 -0.00002 0.00001 2.06470 R4 2.06566 -0.00002 -0.00000 -0.00005 -0.00006 2.06560 R5 2.88042 0.00006 -0.00018 0.00053 0.00035 2.88077 R6 2.71464 -0.00010 -0.00024 -0.00008 -0.00031 2.71432 R7 2.07884 -0.00003 0.00006 -0.00012 -0.00006 2.07878 R8 2.89174 -0.00002 -0.00008 -0.00005 -0.00013 2.89161 R9 2.07093 -0.00002 0.00002 -0.00009 -0.00006 2.07086 R10 2.07159 -0.00001 0.00002 -0.00004 -0.00002 2.07157 R11 2.89006 -0.00002 -0.00012 0.00002 -0.00010 2.88996 R12 2.06425 0.00001 0.00002 0.00004 0.00007 2.06431 R13 2.07157 0.00000 0.00001 0.00003 0.00004 2.07161 R14 2.06472 -0.00001 0.00001 -0.00004 -0.00003 2.06469 R15 2.06748 0.00001 0.00000 0.00005 0.00005 2.06753 R16 2.06672 0.00001 0.00001 0.00002 0.00003 2.06675 R17 1.82027 -0.00007 0.00025 -0.00047 -0.00022 1.82005 A1 1.93801 -0.00002 0.00001 -0.00014 -0.00013 1.93788 A2 1.92780 0.00005 0.00007 0.00034 0.00041 1.92821 A3 1.93594 -0.00008 0.00007 -0.00062 -0.00055 1.93539 A4 1.88795 -0.00001 -0.00003 -0.00003 -0.00006 1.88789 A5 1.87720 0.00004 -0.00008 0.00029 0.00021 1.87741 A6 1.89524 0.00002 -0.00005 0.00017 0.00013 1.89537 A7 1.96448 -0.00003 0.00004 -0.00023 -0.00019 1.96430 A8 1.93663 0.00002 -0.00001 0.00016 0.00015 1.93678 A9 1.90245 0.00001 0.00018 -0.00023 -0.00006 1.90239 A10 1.86565 0.00000 -0.00015 0.00018 0.00003 1.86568 A11 1.89432 0.00002 0.00005 0.00004 0.00009 1.89441 A12 1.89876 -0.00001 -0.00012 0.00010 -0.00002 1.89875 A13 1.99310 -0.00007 0.00002 -0.00049 -0.00047 1.99262 A14 1.88872 0.00000 0.00003 -0.00013 -0.00010 1.88862 A15 1.88770 0.00000 0.00002 -0.00030 -0.00028 1.88743 A16 1.91209 0.00004 0.00009 0.00027 0.00036 1.91244 A17 1.91535 0.00003 -0.00002 0.00024 0.00022 1.91557 A18 1.86218 0.00000 -0.00016 0.00047 0.00031 1.86249 A19 1.96862 0.00001 -0.00000 0.00012 0.00012 1.96874 A20 1.90251 -0.00001 0.00010 -0.00020 -0.00010 1.90240 A21 1.90473 -0.00001 0.00001 -0.00007 -0.00006 1.90468 A22 1.91802 -0.00001 0.00000 -0.00004 -0.00004 1.91798 A23 1.91035 -0.00000 0.00003 -0.00001 0.00002 1.91036 A24 1.85618 0.00001 -0.00015 0.00021 0.00006 1.85624 A25 1.94363 -0.00002 -0.00000 -0.00010 -0.00010 1.94353 A26 1.94441 0.00001 0.00002 0.00008 0.00009 1.94450 A27 1.93979 0.00001 0.00007 -0.00001 0.00006 1.93985 A28 1.87854 0.00000 -0.00002 -0.00001 -0.00003 1.87851 A29 1.87776 0.00001 -0.00003 0.00005 0.00002 1.87778 A30 1.87650 -0.00001 -0.00004 -0.00001 -0.00004 1.87646 A31 1.89830 -0.00003 0.00019 -0.00038 -0.00019 1.89811 D1 -3.12277 -0.00000 0.00036 0.00005 0.00041 -3.12236 D2 -1.03288 -0.00000 0.00019 0.00023 0.00042 -1.03246 D3 1.05776 -0.00001 0.00015 0.00031 0.00046 1.05822 D4 -1.02827 0.00001 0.00038 0.00014 0.00052 -1.02775 D5 1.06162 0.00000 0.00021 0.00033 0.00053 1.06215 D6 -3.13092 -0.00000 0.00017 0.00040 0.00057 -3.13035 D7 1.07404 0.00001 0.00041 0.00018 0.00059 1.07464 D8 -3.11925 0.00000 0.00024 0.00036 0.00060 -3.11865 D9 -1.02861 0.00000 0.00020 0.00044 0.00064 -1.02797 D10 -3.05988 -0.00001 -0.00027 -0.00059 -0.00086 -3.06074 D11 -0.92556 -0.00000 -0.00012 -0.00068 -0.00080 -0.92636 D12 1.08553 0.00000 -0.00028 -0.00034 -0.00062 1.08491 D13 1.09274 -0.00001 -0.00018 -0.00077 -0.00095 1.09179 D14 -3.05612 -0.00001 -0.00003 -0.00086 -0.00088 -3.05700 D15 -1.04503 -0.00000 -0.00018 -0.00052 -0.00071 -1.04573 D16 -0.95256 -0.00000 0.00001 -0.00101 -0.00099 -0.95355 D17 1.18176 0.00000 0.00016 -0.00109 -0.00093 1.18083 D18 -3.09033 0.00000 0.00001 -0.00076 -0.00075 -3.09108 D19 0.99973 0.00001 0.00005 0.00039 0.00044 1.00017 D20 -3.13549 -0.00001 -0.00000 0.00032 0.00032 -3.13517 D21 -1.09312 0.00000 -0.00008 0.00052 0.00044 -1.09268 D22 -3.13587 0.00000 0.00022 0.00012 0.00034 -3.13553 D23 -1.00041 0.00000 0.00029 0.00001 0.00030 -1.00012 D24 1.02005 0.00000 0.00017 0.00011 0.00028 1.02033 D25 1.02583 0.00002 0.00010 0.00043 0.00053 1.02635 D26 -3.12190 0.00002 0.00017 0.00031 0.00048 -3.12142 D27 -1.10143 0.00002 0.00005 0.00041 0.00046 -1.10097 D28 -1.01326 -0.00002 0.00025 -0.00044 -0.00019 -1.01345 D29 1.12220 -0.00002 0.00032 -0.00055 -0.00023 1.12197 D30 -3.14052 -0.00002 0.00020 -0.00045 -0.00025 -3.14077 D31 -3.13767 0.00000 0.00004 0.00000 0.00005 -3.13762 D32 -1.04017 -0.00000 0.00002 -0.00002 0.00000 -1.04017 D33 1.05214 0.00000 0.00003 0.00001 0.00005 1.05219 D34 1.01879 0.00000 -0.00008 0.00021 0.00012 1.01891 D35 3.11629 0.00000 -0.00010 0.00018 0.00008 3.11636 D36 -1.07459 0.00000 -0.00009 0.00022 0.00013 -1.07446 D37 -1.01358 -0.00000 0.00008 -0.00001 0.00007 -1.01351 D38 1.08392 -0.00000 0.00006 -0.00004 0.00002 1.08394 D39 -3.10696 -0.00000 0.00007 0.00000 0.00007 -3.10688 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.002141 0.001800 NO RMS Displacement 0.000621 0.001200 YES Predicted change in Energy=-1.596326D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034654 -0.025850 -0.011845 2 6 0 -0.010931 0.030918 1.512144 3 6 0 1.405851 0.038419 2.074795 4 6 0 1.473577 -0.017926 3.602432 5 6 0 2.907737 -0.000313 4.133121 6 1 0 2.928682 -0.045341 5.224579 7 1 0 3.483899 -0.850198 3.755286 8 1 0 3.429430 0.911842 3.829904 9 1 0 0.914387 0.825148 4.014550 10 1 0 0.966258 -0.924934 3.951319 11 1 0 1.946936 -0.815391 1.651553 12 1 0 1.911382 0.941968 1.714585 13 8 0 -0.657089 1.220462 1.992339 14 1 0 -1.559446 1.239895 1.656196 15 1 0 -0.541271 -0.846210 1.911486 16 1 0 -1.061494 -0.010500 -0.389441 17 1 0 0.496599 0.830208 -0.434562 18 1 0 0.436779 -0.942689 -0.375108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525231 0.000000 3 C 2.536385 1.524436 0.000000 4 C 3.916353 2.564264 1.530176 0.000000 5 C 5.083214 3.922897 2.548307 1.529300 0.000000 6 H 6.016799 4.735959 3.499596 2.179322 1.092587 7 H 5.220252 4.245219 2.816376 2.181155 1.094087 8 H 5.257203 4.240769 2.817472 2.177516 1.093678 9 H 4.223355 2.783711 2.150147 1.092387 2.160762 10 H 4.185313 2.796091 2.154677 1.096247 2.158082 11 H 2.704988 2.137502 1.095854 2.160081 2.783105 12 H 2.775660 2.136886 1.096227 2.162645 2.780276 13 O 2.440793 1.436357 2.379023 2.943763 4.333731 14 H 2.590263 1.969841 3.226726 3.816959 5.256330 15 H 2.151477 1.100041 2.144884 2.757710 4.188898 16 H 1.094174 2.172884 3.487499 4.728815 6.017348 17 H 1.092590 2.164744 2.783979 4.239238 5.231356 18 H 1.093070 2.170271 2.811351 4.213189 5.226647 6 7 8 9 10 6 H 0.000000 7 H 1.764904 0.000000 8 H 1.764105 1.764460 0.000000 9 H 2.505854 3.078375 2.523302 0.000000 10 H 2.499197 2.526368 3.075013 1.751992 0.000000 11 H 3.784616 2.605602 3.150609 3.056351 2.502530 12 H 3.785464 3.138332 2.603834 2.509479 3.062933 13 O 4.990730 4.954129 4.491273 2.591360 3.328000 14 H 5.876094 5.848931 5.451744 3.442920 4.041442 15 H 4.864006 4.427370 4.747373 3.055366 2.537668 16 H 6.887666 6.208418 6.230730 4.898730 4.877516 17 H 6.221534 5.413183 5.176276 4.468687 4.747320 18 H 6.194458 5.133580 5.484284 4.756307 4.358742 11 12 13 14 15 11 H 0.000000 12 H 1.758848 0.000000 13 O 3.322917 2.598413 0.000000 14 H 4.064349 3.484081 0.963129 0.000000 15 H 2.501937 3.041687 2.071494 2.335313 0.000000 16 H 3.723460 3.764587 2.711400 2.448689 2.502661 17 H 3.027102 2.575448 2.715353 2.960816 3.064554 18 H 2.530638 3.176980 3.388300 3.588145 2.488856 16 17 18 16 H 0.000000 17 H 1.771012 0.000000 18 H 1.764654 1.774902 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 -2.224359 -0.898399 -0.048896 2 6 0 -1.072171 0.029243 0.322953 3 6 0 0.280175 -0.506631 -0.133014 4 6 0 1.473365 0.338555 0.317981 5 6 0 2.812369 -0.222100 -0.163157 6 1 0 3.647221 0.396329 0.174947 7 1 0 2.978418 -1.236537 0.211506 8 1 0 2.853057 -0.263839 -1.255280 9 1 0 1.344711 1.359580 -0.048442 10 1 0 1.475905 0.401385 1.412423 11 1 0 0.389480 -1.528565 0.247249 12 1 0 0.268266 -0.576895 -1.226921 13 8 0 -1.235625 1.320742 -0.284035 14 1 0 -2.082306 1.687645 -0.008113 15 1 0 -1.049450 0.151729 1.415917 16 1 0 -3.183601 -0.481366 0.272281 17 1 0 -2.262245 -1.046155 -1.130786 18 1 0 -2.110735 -1.873257 0.432295 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2304032 1.7265884 1.5022484 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.6689021878 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= 234 RedAO= T EigKep= 1.15D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273841/Gau-84554.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000096 0.000015 0.000057 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -273.078756571 A.U. after 6 cycles NFock= 6 Conv=0.69D-08 -V/T= 2.0046 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 -0.000000840 0.000005038 -0.000022651 2 6 -0.000008961 0.000003482 0.000012018 3 6 0.000032194 0.000010651 -0.000014274 4 6 -0.000024069 0.000002772 0.000016805 5 6 0.000017432 -0.000001425 0.000005802 6 1 -0.000002289 -0.000000255 -0.000000134 7 1 -0.000001451 0.000002283 0.000000674 8 1 -0.000001851 -0.000001130 -0.000000630 9 1 0.000008511 -0.000009571 -0.000006588 10 1 0.000006854 0.000004780 -0.000005426 11 1 -0.000014001 0.000001800 0.000000620 12 1 -0.000011017 -0.000005512 0.000004593 13 8 0.000040892 -0.000021673 0.000005230 14 1 -0.000043743 0.000009763 -0.000011523 15 1 0.000001660 0.000005967 0.000000243 16 1 0.000003419 0.000000034 0.000002025 17 1 -0.000004771 -0.000003102 0.000007541 18 1 0.000002030 -0.000003901 0.000005674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043743 RMS 0.000012577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000045034 RMS 0.000006876 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= -1.55D-07 DEPred=-1.60D-07 R= 9.74D-01 Trust test= 9.74D-01 RLast= 3.50D-03 DXMaxT set to 6.58D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00234 0.00237 0.00237 0.00276 0.00374 Eigenvalues --- 0.03321 0.03411 0.04150 0.04231 0.04630 Eigenvalues --- 0.04846 0.05369 0.05403 0.05481 0.05499 Eigenvalues --- 0.07166 0.08156 0.08340 0.12212 0.12415 Eigenvalues --- 0.14501 0.14532 0.16000 0.16014 0.16020 Eigenvalues --- 0.16169 0.16476 0.17484 0.20115 0.21328 Eigenvalues --- 0.23314 0.26475 0.28077 0.28525 0.28705 Eigenvalues --- 0.33058 0.34701 0.34791 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34816 0.34928 Eigenvalues --- 0.35036 0.35304 0.49741 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 RFO step: Lambda=-1.28920944D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75625 0.30222 -0.06052 0.00205 Iteration 1 RMS(Cart)= 0.00024503 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88227 0.00001 0.00000 0.00004 0.00004 2.88231 R2 2.06769 -0.00000 0.00000 -0.00001 -0.00001 2.06768 R3 2.06470 -0.00001 -0.00001 -0.00001 -0.00002 2.06468 R4 2.06560 0.00000 0.00001 -0.00001 0.00000 2.06561 R5 2.88077 0.00001 0.00003 0.00003 0.00006 2.88083 R6 2.71432 -0.00001 0.00013 -0.00016 -0.00004 2.71429 R7 2.07878 -0.00001 0.00001 -0.00003 -0.00002 2.07875 R8 2.89161 0.00001 0.00003 0.00001 0.00004 2.89165 R9 2.07086 -0.00001 0.00000 -0.00003 -0.00003 2.07083 R10 2.07157 -0.00001 0.00001 -0.00004 -0.00003 2.07154 R11 2.88996 0.00001 0.00004 0.00001 0.00005 2.89000 R12 2.06431 -0.00001 -0.00000 -0.00003 -0.00003 2.06428 R13 2.07161 -0.00001 0.00001 -0.00003 -0.00002 2.07158 R14 2.06469 -0.00000 0.00001 -0.00002 -0.00000 2.06469 R15 2.06753 -0.00000 -0.00001 0.00000 -0.00001 2.06752 R16 2.06675 -0.00000 -0.00001 0.00000 -0.00000 2.06675 R17 1.82005 0.00005 0.00001 0.00008 0.00009 1.82014 A1 1.93788 0.00000 0.00003 -0.00002 0.00001 1.93788 A2 1.92821 -0.00001 -0.00009 0.00007 -0.00001 1.92820 A3 1.93539 -0.00001 0.00010 -0.00019 -0.00009 1.93530 A4 1.88789 0.00000 0.00000 0.00001 0.00001 1.88790 A5 1.87741 0.00000 -0.00002 0.00007 0.00004 1.87745 A6 1.89537 0.00001 -0.00003 0.00007 0.00005 1.89541 A7 1.96430 -0.00001 0.00002 -0.00006 -0.00004 1.96426 A8 1.93678 0.00000 0.00002 0.00001 0.00002 1.93680 A9 1.90239 0.00000 -0.00011 0.00011 0.00000 1.90239 A10 1.86568 0.00000 0.00003 -0.00002 0.00002 1.86569 A11 1.89441 0.00000 -0.00006 0.00007 0.00001 1.89442 A12 1.89875 -0.00000 0.00012 -0.00013 -0.00001 1.89874 A13 1.99262 0.00000 0.00010 -0.00014 -0.00003 1.99259 A14 1.88862 -0.00001 0.00002 -0.00013 -0.00011 1.88851 A15 1.88743 -0.00000 0.00005 -0.00006 -0.00002 1.88741 A16 1.91244 0.00000 -0.00009 0.00011 0.00002 1.91246 A17 1.91557 0.00000 -0.00003 0.00009 0.00006 1.91563 A18 1.86249 0.00000 -0.00006 0.00015 0.00010 1.86259 A19 1.96874 0.00001 0.00003 0.00001 0.00004 1.96878 A20 1.90240 -0.00000 -0.00002 0.00001 -0.00002 1.90239 A21 1.90468 -0.00000 0.00001 -0.00004 -0.00003 1.90464 A22 1.91798 -0.00000 0.00000 -0.00001 -0.00000 1.91797 A23 1.91036 -0.00000 -0.00001 -0.00001 -0.00002 1.91034 A24 1.85624 0.00000 -0.00000 0.00004 0.00004 1.85628 A25 1.94353 -0.00000 0.00006 -0.00008 -0.00002 1.94350 A26 1.94450 0.00000 -0.00002 0.00002 0.00000 1.94450 A27 1.93985 -0.00000 -0.00003 0.00002 -0.00001 1.93984 A28 1.87851 0.00000 -0.00000 0.00001 0.00001 1.87851 A29 1.87778 0.00000 -0.00001 0.00003 0.00002 1.87780 A30 1.87646 0.00000 -0.00000 0.00001 0.00001 1.87647 A31 1.89811 0.00002 -0.00004 0.00010 0.00006 1.89818 D1 -3.12236 -0.00000 -0.00014 0.00003 -0.00010 -3.12246 D2 -1.03246 0.00000 -0.00008 -0.00002 -0.00010 -1.03256 D3 1.05822 0.00000 0.00001 -0.00010 -0.00009 1.05813 D4 -1.02775 -0.00000 -0.00017 0.00008 -0.00009 -1.02784 D5 1.06215 0.00000 -0.00011 0.00003 -0.00008 1.06207 D6 -3.13035 0.00000 -0.00003 -0.00005 -0.00008 -3.13043 D7 1.07464 -0.00000 -0.00019 0.00009 -0.00010 1.07453 D8 -3.11865 -0.00000 -0.00013 0.00004 -0.00009 -3.11874 D9 -1.02797 -0.00000 -0.00005 -0.00004 -0.00009 -1.02806 D10 -3.06074 0.00000 0.00039 0.00005 0.00045 -3.06030 D11 -0.92636 0.00000 0.00036 -0.00000 0.00036 -0.92599 D12 1.08491 0.00000 0.00033 0.00008 0.00041 1.08533 D13 1.09179 0.00000 0.00034 0.00009 0.00043 1.09223 D14 -3.05700 0.00000 0.00031 0.00004 0.00035 -3.05666 D15 -1.04573 0.00000 0.00028 0.00012 0.00040 -1.04534 D16 -0.95355 0.00000 0.00022 0.00021 0.00043 -0.95312 D17 1.18083 0.00000 0.00019 0.00015 0.00035 1.18118 D18 -3.09108 0.00000 0.00016 0.00024 0.00040 -3.09068 D19 1.00017 0.00000 -0.00015 0.00004 -0.00011 1.00006 D20 -3.13517 -0.00000 -0.00010 -0.00004 -0.00014 -3.13531 D21 -1.09268 -0.00000 -0.00010 -0.00002 -0.00012 -1.09280 D22 -3.13553 -0.00000 -0.00011 0.00001 -0.00010 -3.13563 D23 -1.00012 -0.00000 -0.00011 0.00002 -0.00009 -1.00021 D24 1.02033 -0.00000 -0.00012 0.00005 -0.00008 1.02025 D25 1.02635 0.00000 -0.00015 0.00020 0.00005 1.02641 D26 -3.12142 0.00000 -0.00014 0.00021 0.00006 -3.12135 D27 -1.10097 0.00000 -0.00015 0.00023 0.00008 -1.10089 D28 -1.01345 -0.00000 -0.00001 -0.00010 -0.00011 -1.01356 D29 1.12197 -0.00000 -0.00000 -0.00010 -0.00010 1.12187 D30 -3.14077 -0.00000 -0.00001 -0.00007 -0.00008 -3.14085 D31 -3.13762 0.00000 0.00000 -0.00002 -0.00002 -3.13764 D32 -1.04017 0.00000 0.00003 -0.00006 -0.00003 -1.04020 D33 1.05219 0.00000 -0.00000 -0.00002 -0.00002 1.05217 D34 1.01891 0.00000 0.00001 -0.00003 -0.00002 1.01889 D35 3.11636 -0.00000 0.00004 -0.00007 -0.00003 3.11634 D36 -1.07446 0.00000 0.00000 -0.00003 -0.00002 -1.07449 D37 -1.01351 -0.00000 0.00002 -0.00008 -0.00005 -1.01356 D38 1.08394 -0.00000 0.00005 -0.00011 -0.00006 1.08389 D39 -3.10688 -0.00000 0.00002 -0.00007 -0.00005 -3.10694 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000703 0.001800 YES RMS Displacement 0.000245 0.001200 YES Predicted change in Energy=-1.105880D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5252 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0942 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5244 -DE/DX = 0.0 ! ! R6 R(2,13) 1.4364 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5302 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0962 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5293 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0924 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0962 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0926 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0941 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0937 -DE/DX = 0.0 ! ! R17 R(13,14) 0.9631 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.0321 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.4784 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.8899 -DE/DX = 0.0 ! ! A4 A(16,1,17) 108.1679 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.5676 -DE/DX = 0.0 ! ! A6 A(17,1,18) 108.5966 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.546 -DE/DX = 0.0 ! ! A8 A(1,2,13) 110.9694 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.9991 -DE/DX = 0.0 ! ! A10 A(3,2,13) 106.8954 -DE/DX = 0.0 ! ! A11 A(3,2,15) 108.542 -DE/DX = 0.0 ! ! A12 A(13,2,15) 108.7901 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.1689 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.2102 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.1416 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.5748 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.7542 -DE/DX = 0.0 ! ! A18 A(11,3,12) 106.713 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.8004 -DE/DX = 0.0 ! ! A20 A(3,4,9) 108.9997 -DE/DX = 0.0 ! ! A21 A(3,4,10) 109.1299 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.8919 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.4557 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.3548 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.3558 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.4117 -DE/DX = 0.0 ! ! A27 A(4,5,8) 111.1451 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.6306 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.589 -DE/DX = 0.0 ! ! A30 A(7,5,8) 107.5132 -DE/DX = 0.0 ! ! A31 A(2,13,14) 108.7539 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -178.898 -DE/DX = 0.0 ! ! D2 D(16,1,2,13) -59.1556 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) 60.6315 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -58.8855 -DE/DX = 0.0 ! ! D5 D(17,1,2,13) 60.8569 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) -179.3559 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 61.5721 -DE/DX = 0.0 ! ! D8 D(18,1,2,13) -178.6854 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -58.8983 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -175.3677 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -53.0763 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 62.161 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 62.5552 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) -175.1535 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -59.9161 -DE/DX = 0.0 ! ! D16 D(15,2,3,4) -54.6346 -DE/DX = 0.0 ! ! D17 D(15,2,3,11) 67.6568 -DE/DX = 0.0 ! ! D18 D(15,2,3,12) -177.1059 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) 57.3057 -DE/DX = 0.0 ! ! D20 D(3,2,13,14) -179.632 -DE/DX = 0.0 ! ! D21 D(15,2,13,14) -62.606 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -179.6527 -DE/DX = 0.0 ! ! D23 D(2,3,4,9) -57.3024 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 58.4606 -DE/DX = 0.0 ! ! D25 D(11,3,4,5) 58.8057 -DE/DX = 0.0 ! ! D26 D(11,3,4,9) -178.844 -DE/DX = 0.0 ! ! D27 D(11,3,4,10) -63.081 -DE/DX = 0.0 ! ! D28 D(12,3,4,5) -58.0665 -DE/DX = 0.0 ! ! D29 D(12,3,4,9) 64.2839 -DE/DX = 0.0 ! ! D30 D(12,3,4,10) -179.9531 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -179.7724 -DE/DX = 0.0 ! ! D32 D(3,4,5,7) -59.5973 -DE/DX = 0.0 ! ! D33 D(3,4,5,8) 60.2859 -DE/DX = 0.0 ! ! D34 D(9,4,5,6) 58.3794 -DE/DX = 0.0 ! ! D35 D(9,4,5,7) 178.5545 -DE/DX = 0.0 ! ! D36 D(9,4,5,8) -61.5623 -DE/DX = 0.0 ! ! D37 D(10,4,5,6) -58.0697 -DE/DX = 0.0 ! ! D38 D(10,4,5,7) 62.1054 -DE/DX = 0.0 ! ! D39 D(10,4,5,8) -178.0114 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034654 -0.025850 -0.011845 2 6 0 -0.010931 0.030918 1.512144 3 6 0 1.405851 0.038419 2.074795 4 6 0 1.473577 -0.017926 3.602432 5 6 0 2.907737 -0.000313 4.133121 6 1 0 2.928682 -0.045341 5.224579 7 1 0 3.483899 -0.850198 3.755286 8 1 0 3.429430 0.911842 3.829904 9 1 0 0.914387 0.825148 4.014550 10 1 0 0.966258 -0.924934 3.951319 11 1 0 1.946936 -0.815391 1.651553 12 1 0 1.911382 0.941968 1.714585 13 8 0 -0.657089 1.220462 1.992339 14 1 0 -1.559446 1.239895 1.656196 15 1 0 -0.541271 -0.846210 1.911486 16 1 0 -1.061494 -0.010500 -0.389441 17 1 0 0.496599 0.830208 -0.434562 18 1 0 0.436779 -0.942689 -0.375108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525231 0.000000 3 C 2.536385 1.524436 0.000000 4 C 3.916353 2.564264 1.530176 0.000000 5 C 5.083214 3.922897 2.548307 1.529300 0.000000 6 H 6.016799 4.735959 3.499596 2.179322 1.092587 7 H 5.220252 4.245219 2.816376 2.181155 1.094087 8 H 5.257203 4.240769 2.817472 2.177516 1.093678 9 H 4.223355 2.783711 2.150147 1.092387 2.160762 10 H 4.185313 2.796091 2.154677 1.096247 2.158082 11 H 2.704988 2.137502 1.095854 2.160081 2.783105 12 H 2.775660 2.136886 1.096227 2.162645 2.780276 13 O 2.440793 1.436357 2.379023 2.943763 4.333731 14 H 2.590263 1.969841 3.226726 3.816959 5.256330 15 H 2.151477 1.100041 2.144884 2.757710 4.188898 16 H 1.094174 2.172884 3.487499 4.728815 6.017348 17 H 1.092590 2.164744 2.783979 4.239238 5.231356 18 H 1.093070 2.170271 2.811351 4.213189 5.226647 6 7 8 9 10 6 H 0.000000 7 H 1.764904 0.000000 8 H 1.764105 1.764460 0.000000 9 H 2.505854 3.078375 2.523302 0.000000 10 H 2.499197 2.526368 3.075013 1.751992 0.000000 11 H 3.784616 2.605602 3.150609 3.056351 2.502530 12 H 3.785464 3.138332 2.603834 2.509479 3.062933 13 O 4.990730 4.954129 4.491273 2.591360 3.328000 14 H 5.876094 5.848931 5.451744 3.442920 4.041442 15 H 4.864006 4.427370 4.747373 3.055366 2.537668 16 H 6.887666 6.208418 6.230730 4.898730 4.877516 17 H 6.221534 5.413183 5.176276 4.468687 4.747320 18 H 6.194458 5.133580 5.484284 4.756307 4.358742 11 12 13 14 15 11 H 0.000000 12 H 1.758848 0.000000 13 O 3.322917 2.598413 0.000000 14 H 4.064349 3.484081 0.963129 0.000000 15 H 2.501937 3.041687 2.071494 2.335313 0.000000 16 H 3.723460 3.764587 2.711400 2.448689 2.502661 17 H 3.027102 2.575448 2.715353 2.960816 3.064554 18 H 2.530638 3.176980 3.388300 3.588145 2.488856 16 17 18 16 H 0.000000 17 H 1.771012 0.000000 18 H 1.764654 1.774902 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 -2.224359 -0.898399 -0.048896 2 6 0 -1.072171 0.029243 0.322953 3 6 0 0.280175 -0.506631 -0.133014 4 6 0 1.473365 0.338555 0.317981 5 6 0 2.812369 -0.222100 -0.163157 6 1 0 3.647221 0.396329 0.174947 7 1 0 2.978418 -1.236537 0.211506 8 1 0 2.853057 -0.263839 -1.255280 9 1 0 1.344711 1.359580 -0.048442 10 1 0 1.475905 0.401385 1.412423 11 1 0 0.389480 -1.528565 0.247249 12 1 0 0.268266 -0.576895 -1.226921 13 8 0 -1.235625 1.320742 -0.284035 14 1 0 -2.082306 1.687645 -0.008113 15 1 0 -1.049450 0.151729 1.415917 16 1 0 -3.183601 -0.481366 0.272281 17 1 0 -2.262245 -1.046155 -1.130786 18 1 0 -2.110735 -1.873257 0.432295 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2304032 1.7265884 1.5022484 ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12154 -10.22164 -10.16307 -10.16161 -10.15810 Alpha occ. eigenvalues -- -10.15340 -1.02203 -0.79781 -0.75053 -0.68516 Alpha occ. eigenvalues -- -0.60517 -0.57693 -0.52105 -0.45136 -0.44868 Alpha occ. eigenvalues -- -0.44425 -0.40164 -0.39745 -0.38054 -0.37357 Alpha occ. eigenvalues -- -0.35245 -0.33572 -0.32709 -0.31725 -0.27783 Alpha virt. eigenvalues -- -0.00168 0.01667 0.02335 0.02980 0.04263 Alpha virt. eigenvalues -- 0.04746 0.05681 0.06075 0.06944 0.07401 Alpha virt. eigenvalues -- 0.08336 0.09331 0.09839 0.10915 0.11443 Alpha virt. eigenvalues -- 0.12585 0.15309 0.15663 0.16371 0.17216 Alpha virt. eigenvalues -- 0.17511 0.18231 0.18478 0.19043 0.20034 Alpha virt. eigenvalues -- 0.20704 0.21231 0.21719 0.22829 0.23798 Alpha virt. eigenvalues -- 0.24106 0.25020 0.26282 0.26791 0.27475 Alpha virt. eigenvalues -- 0.28285 0.29171 0.29595 0.31688 0.33997 Alpha virt. eigenvalues -- 0.35682 0.39888 0.40597 0.43006 0.43120 Alpha virt. eigenvalues -- 0.44259 0.46706 0.49779 0.51120 0.51851 Alpha virt. eigenvalues -- 0.53375 0.54698 0.55499 0.56192 0.58736 Alpha virt. eigenvalues -- 0.58992 0.60849 0.61549 0.62758 0.63097 Alpha virt. eigenvalues -- 0.64697 0.66297 0.67884 0.68191 0.69926 Alpha virt. eigenvalues -- 0.71219 0.72312 0.73333 0.74011 0.74731 Alpha virt. eigenvalues -- 0.77846 0.86250 0.87872 0.88806 0.89796 Alpha virt. eigenvalues -- 0.92702 0.93711 0.95621 0.96442 0.99370 Alpha virt. eigenvalues -- 1.03176 1.04297 1.07118 1.08201 1.08943 Alpha virt. eigenvalues -- 1.11735 1.14439 1.17014 1.20299 1.22575 Alpha virt. eigenvalues -- 1.24742 1.25527 1.27192 1.28276 1.30090 Alpha virt. eigenvalues -- 1.33410 1.35435 1.38849 1.41622 1.42677 Alpha virt. eigenvalues -- 1.45845 1.47489 1.48108 1.50328 1.55346 Alpha virt. eigenvalues -- 1.64084 1.68435 1.71330 1.73725 1.73864 Alpha virt. eigenvalues -- 1.78211 1.79211 1.83320 1.85224 1.88382 Alpha virt. eigenvalues -- 1.91723 1.98104 2.02450 2.05115 2.10067 Alpha virt. eigenvalues -- 2.14569 2.15220 2.16251 2.17730 2.21554 Alpha virt. eigenvalues -- 2.22922 2.24015 2.28440 2.29991 2.31700 Alpha virt. eigenvalues -- 2.33870 2.34945 2.35268 2.37134 2.38973 Alpha virt. eigenvalues -- 2.43474 2.44606 2.45826 2.47425 2.49938 Alpha virt. eigenvalues -- 2.50113 2.59189 2.62990 2.64959 2.67420 Alpha virt. eigenvalues -- 2.69172 2.69618 2.71831 2.73322 2.79346 Alpha virt. eigenvalues -- 2.82898 2.84789 2.89419 2.91452 2.97177 Alpha virt. eigenvalues -- 3.01657 3.09029 3.22345 3.23709 3.25532 Alpha virt. eigenvalues -- 3.28148 3.28983 3.31870 3.33662 3.38686 Alpha virt. eigenvalues -- 3.40701 3.42830 3.46281 3.47514 3.47964 Alpha virt. eigenvalues -- 3.50575 3.53670 3.57077 3.57967 3.59268 Alpha virt. eigenvalues -- 3.61543 3.63480 3.65082 3.65607 3.68680 Alpha virt. eigenvalues -- 3.68929 3.74673 3.92120 3.93245 4.02861 Alpha virt. eigenvalues -- 4.21551 4.22793 4.23475 4.25246 4.26544 Alpha virt. eigenvalues -- 4.30635 4.35035 4.42552 4.54855 4.58863 Alpha virt. eigenvalues -- 5.09227 5.42123 5.80291 6.91153 7.02029 Alpha virt. eigenvalues -- 7.06913 7.18870 7.34679 23.86408 23.91518 Alpha virt. eigenvalues -- 23.95841 24.04452 24.06596 49.98172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.289344 0.164470 0.014215 -0.080699 -0.008627 0.000087 2 C 0.164470 5.057988 -0.011922 0.204354 -0.077374 0.000929 3 C 0.014215 -0.011922 5.436395 -0.018433 0.066381 0.020429 4 C -0.080699 0.204354 -0.018433 5.311421 0.080118 -0.045373 5 C -0.008627 -0.077374 0.066381 0.080118 5.269715 0.402197 6 H 0.000087 0.000929 0.020429 -0.045373 0.402197 0.578583 7 H -0.000310 0.001838 -0.024461 -0.032617 0.424037 -0.030503 8 H 0.000350 -0.004631 -0.000577 -0.061833 0.435850 -0.029179 9 H -0.003568 0.003849 -0.084556 0.468641 -0.033909 -0.005126 10 H 0.000929 -0.026962 -0.014658 0.400031 -0.031209 -0.005306 11 H -0.004820 -0.060037 0.449616 -0.050910 -0.005690 -0.000176 12 H -0.012033 -0.055549 0.466762 -0.067705 0.003210 -0.000178 13 O -0.024098 0.305070 -0.133644 -0.023023 -0.012044 0.000101 14 H -0.020936 0.004024 0.014809 0.004153 0.000262 -0.000003 15 H -0.037094 0.455864 -0.090426 -0.011219 0.005795 -0.000013 16 H 0.391607 -0.048368 0.029818 0.000354 0.000363 -0.000001 17 H 0.437618 -0.043440 -0.021119 0.001406 -0.000352 0.000001 18 H 0.413168 -0.046487 -0.002086 -0.001621 0.000820 -0.000000 7 8 9 10 11 12 1 C -0.000310 0.000350 -0.003568 0.000929 -0.004820 -0.012033 2 C 0.001838 -0.004631 0.003849 -0.026962 -0.060037 -0.055549 3 C -0.024461 -0.000577 -0.084556 -0.014658 0.449616 0.466762 4 C -0.032617 -0.061833 0.468641 0.400031 -0.050910 -0.067705 5 C 0.424037 0.435850 -0.033909 -0.031209 -0.005690 0.003210 6 H -0.030503 -0.029179 -0.005126 -0.005306 -0.000176 -0.000178 7 H 0.586829 -0.037133 0.007557 -0.007873 0.004099 -0.000209 8 H -0.037133 0.578414 -0.007128 0.008348 -0.000540 0.003590 9 H 0.007557 -0.007128 0.565608 -0.041691 0.008109 -0.006272 10 H -0.007873 0.008348 -0.041691 0.624266 -0.009075 0.008296 11 H 0.004099 -0.000540 0.008109 -0.009075 0.609240 -0.043145 12 H -0.000209 0.003590 -0.006272 0.008296 -0.043145 0.583771 13 O -0.000155 0.000045 -0.002221 0.000407 0.009022 -0.006645 14 H 0.000002 -0.000004 -0.000553 -0.000109 -0.000808 -0.000057 15 H 0.000038 -0.000012 0.000899 0.004350 -0.004542 0.009206 16 H 0.000000 0.000001 -0.000012 0.000001 0.000038 -0.000338 17 H 0.000005 -0.000011 0.000031 0.000002 0.000393 0.003870 18 H -0.000004 0.000003 -0.000001 0.000063 0.000805 0.000341 13 14 15 16 17 18 1 C -0.024098 -0.020936 -0.037094 0.391607 0.437618 0.413168 2 C 0.305070 0.004024 0.455864 -0.048368 -0.043440 -0.046487 3 C -0.133644 0.014809 -0.090426 0.029818 -0.021119 -0.002086 4 C -0.023023 0.004153 -0.011219 0.000354 0.001406 -0.001621 5 C -0.012044 0.000262 0.005795 0.000363 -0.000352 0.000820 6 H 0.000101 -0.000003 -0.000013 -0.000001 0.000001 -0.000000 7 H -0.000155 0.000002 0.000038 0.000000 0.000005 -0.000004 8 H 0.000045 -0.000004 -0.000012 0.000001 -0.000011 0.000003 9 H -0.002221 -0.000553 0.000899 -0.000012 0.000031 -0.000001 10 H 0.000407 -0.000109 0.004350 0.000001 0.000002 0.000063 11 H 0.009022 -0.000808 -0.004542 0.000038 0.000393 0.000805 12 H -0.006645 -0.000057 0.009206 -0.000338 0.003870 0.000341 13 O 8.129193 0.237779 -0.057945 -0.008166 -0.004317 0.008554 14 H 0.237779 0.511235 -0.007962 0.006199 -0.001154 0.000228 15 H -0.057945 -0.007962 0.663057 -0.008381 0.007423 -0.003879 16 H -0.008166 0.006199 -0.008381 0.588589 -0.030415 -0.027326 17 H -0.004317 -0.001154 0.007423 -0.030415 0.551139 -0.031708 18 H 0.008554 0.000228 -0.003879 -0.027326 -0.031708 0.568153 Mulliken charges: 1 1 C -0.519603 2 C 0.176385 3 C -0.096543 4 C -0.077043 5 C -0.519542 6 H 0.113531 7 H 0.108862 8 H 0.114447 9 H 0.130343 10 H 0.090189 11 H 0.098419 12 H 0.113086 13 O -0.417914 14 H 0.252896 15 H 0.074841 16 H 0.106036 17 H 0.130627 18 H 0.120981 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.161958 2 C 0.251227 3 C 0.114962 4 C 0.143489 5 C -0.182702 13 O -0.165018 Electronic spatial extent (au): = 859.3165 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0613 Y= -0.7060 Z= 0.9644 Tot= 1.5984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2516 YY= -41.1441 ZZ= -40.8620 XY= -1.2922 XZ= -1.3379 YZ= 0.9985 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5010 YY= -1.3915 ZZ= -1.1094 XY= -1.2922 XZ= -1.3379 YZ= 0.9985 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.1652 YYY= 5.6801 ZZZ= -0.9022 XYY= -5.8846 XXY= 11.5844 XXZ= 2.6851 XZZ= -1.2718 YZZ= 0.7454 YYZ= 2.1842 XYZ= -2.0941 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -872.2340 YYYY= -201.2783 ZZZZ= -94.4223 XXXY= -26.2004 XXXZ= -0.0003 YYYX= -17.6041 YYYZ= -3.2398 ZZZX= -0.1055 ZZZY= 1.0529 XXYY= -168.1224 XXZZ= -165.6932 YYZZ= -52.6388 XXYZ= 2.0330 YYXZ= -1.4555 ZZXY= -1.0320 N-N= 2.546689021878D+02 E-N=-1.145003480335D+03 KE= 2.718370850486D+02 B after Tr= -0.005138 0.013089 0.009520 Rot= 0.999986 -0.003470 -0.000872 -0.003791 Ang= -0.60 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 H,5,B5,4,A4,3,D3,0 H,5,B6,4,A5,3,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,3,A7,2,D6,0 H,4,B9,3,A8,2,D7,0 H,3,B10,2,A9,1,D8,0 H,3,B11,2,A10,1,D9,0 O,2,B12,1,A11,3,D10,0 H,13,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=1.5252306 B2=1.52443595 B3=1.53017562 B4=1.52929974 B5=1.09258706 B6=1.09408713 B7=1.093678 B8=1.09238682 B9=1.09624698 B10=1.09585424 B11=1.09622652 B12=1.43635691 B13=0.96312939 B14=1.10004065 B15=1.09417413 B16=1.09259046 B17=1.0930703 A1=112.5460041 A2=114.16892845 A3=112.80035244 A4=111.35579396 A5=111.41172377 A6=111.14505374 A7=108.99967005 A8=109.12993823 A9=108.21023912 A10=108.14155962 A11=110.96939905 A12=108.75387254 A13=108.99910303 A14=111.03207042 A15=110.47843604 A16=110.88988458 D1=-175.36771747 D2=-179.65274175 D3=-179.77239052 D4=-59.59733789 D5=60.2859191 D6=-57.30238046 D7=58.46060328 D8=-53.07634038 D9=62.16097443 D10=119.74241647 D11=57.30574617 D12=-120.47044854 D13=-178.89800664 D14=-58.88547604 D15=61.57214465 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\FOpt\RB3LYP\6-311+G(2d,p)\C5H12O1\ESSELMAN\10-Sep -2025\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C5H12O 2-pentanol\\0,1\C,-0. 0346535423,-0.0258497131,-0.0118448484\C,-0.0109312781,0.0309184535,1. 5121443263\C,1.4058514753,0.0384188454,2.0747945962\C,1.4735767192,-0. 0179263553,3.602431964\C,2.9077371822,-0.0003132791,4.1331213523\H,2.9 286815471,-0.0453405899,5.2245792593\H,3.4838989543,-0.8501981877,3.75 52855507\H,3.4294304819,0.9118418635,3.8299041706\H,0.9143870633,0.825 1481968,4.0145498924\H,0.9662575303,-0.9249338341,3.9513189309\H,1.946 9356883,-0.8153906578,1.6515526713\H,1.9113818609,0.9419678898,1.71458 5293\O,-0.657089053,1.2204622479,1.992338923\H,-1.5594463962,1.2398946 868,1.6561963578\H,-0.5412713757,-0.8462104125,1.9114859936\H,-1.06149 44506,-0.0105004002,-0.3894414285\H,0.4965989382,0.830208262,-0.434561 6131\H,0.436779463,-0.9426885463,-0.3751080581\\Version=ES64L-G16RevC. 01\State=1-A\HF=-273.0787566\RMSD=6.851e-09\RMSF=1.258e-05\Dipole=-0.2 656046,-0.4319217,-0.3719394\Quadrupole=1.9940812,-1.5671898,-0.426891 3,0.3084892,1.280347,-0.160423\PG=C01 [X(C5H12O1)]\\@ The archive entry for this job was punched. CHARLIE BROWN -- WHICH DO YOU THINK LASTS LONGER IN LIFE, THE GOOD THINGS OR THE BAD THINGS? LINUS -- GOOD THINGS LAST EIGHT SECONDS .. BAD THINGS LAST THREE WEEKS CHARLIE BROWN -- WHAT ABOUT IN BETWEEN? SNOOPY -- IN BETWEEN YOU SHOULD TAKE A NAP ... Job cpu time: 0 days 0 hours 19 minutes 18.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 15.2 seconds. File lengths (MBytes): RWF= 39 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 10 16:10:26 2025. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/273841/Gau-84554.chk" ----------------- C5H12O 2-pentanol ----------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0346535423,-0.0258497131,-0.0118448484 C,0,-0.0109312781,0.0309184535,1.5121443263 C,0,1.4058514753,0.0384188454,2.0747945962 C,0,1.4735767192,-0.0179263553,3.602431964 C,0,2.9077371822,-0.0003132791,4.1331213523 H,0,2.9286815471,-0.0453405899,5.2245792593 H,0,3.4838989543,-0.8501981877,3.7552855507 H,0,3.4294304819,0.9118418635,3.8299041706 H,0,0.9143870633,0.8251481968,4.0145498924 H,0,0.9662575303,-0.9249338341,3.9513189309 H,0,1.9469356883,-0.8153906578,1.6515526713 H,0,1.9113818609,0.9419678898,1.714585293 O,0,-0.657089053,1.2204622479,1.992338923 H,0,-1.5594463962,1.2398946868,1.6561963578 H,0,-0.5412713757,-0.8462104125,1.9114859936 H,0,-1.0614944506,-0.0105004002,-0.3894414285 H,0,0.4965989382,0.830208262,-0.4345616131 H,0,0.436779463,-0.9426885463,-0.3751080581 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5252 calculate D2E/DX2 analytically ! ! R2 R(1,16) 1.0942 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.0926 calculate D2E/DX2 analytically ! ! R4 R(1,18) 1.0931 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5244 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.4364 calculate D2E/DX2 analytically ! ! R7 R(2,15) 1.1 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5302 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0959 calculate D2E/DX2 analytically ! ! R10 R(3,12) 1.0962 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.5293 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.0924 calculate D2E/DX2 analytically ! ! R13 R(4,10) 1.0962 calculate D2E/DX2 analytically ! ! R14 R(5,6) 1.0926 calculate D2E/DX2 analytically ! ! R15 R(5,7) 1.0941 calculate D2E/DX2 analytically ! ! R16 R(5,8) 1.0937 calculate D2E/DX2 analytically ! ! R17 R(13,14) 0.9631 calculate D2E/DX2 analytically ! ! A1 A(2,1,16) 111.0321 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 110.4784 calculate D2E/DX2 analytically ! ! A3 A(2,1,18) 110.8899 calculate D2E/DX2 analytically ! ! A4 A(16,1,17) 108.1679 calculate D2E/DX2 analytically ! ! A5 A(16,1,18) 107.5676 calculate D2E/DX2 analytically ! ! A6 A(17,1,18) 108.5966 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 112.546 calculate D2E/DX2 analytically ! ! A8 A(1,2,13) 110.9694 calculate D2E/DX2 analytically ! ! A9 A(1,2,15) 108.9991 calculate D2E/DX2 analytically ! ! A10 A(3,2,13) 106.8954 calculate D2E/DX2 analytically ! ! A11 A(3,2,15) 108.542 calculate D2E/DX2 analytically ! ! A12 A(13,2,15) 108.7901 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 114.1689 calculate D2E/DX2 analytically ! ! A14 A(2,3,11) 108.2102 calculate D2E/DX2 analytically ! ! A15 A(2,3,12) 108.1416 calculate D2E/DX2 analytically ! ! A16 A(4,3,11) 109.5748 calculate D2E/DX2 analytically ! ! A17 A(4,3,12) 109.7542 calculate D2E/DX2 analytically ! ! A18 A(11,3,12) 106.713 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 112.8004 calculate D2E/DX2 analytically ! ! A20 A(3,4,9) 108.9997 calculate D2E/DX2 analytically ! ! A21 A(3,4,10) 109.1299 calculate D2E/DX2 analytically ! ! A22 A(5,4,9) 109.8919 calculate D2E/DX2 analytically ! ! A23 A(5,4,10) 109.4557 calculate D2E/DX2 analytically ! ! A24 A(9,4,10) 106.3548 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 111.3558 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 111.4117 calculate D2E/DX2 analytically ! ! A27 A(4,5,8) 111.1451 calculate D2E/DX2 analytically ! ! A28 A(6,5,7) 107.6306 calculate D2E/DX2 analytically ! ! A29 A(6,5,8) 107.589 calculate D2E/DX2 analytically ! ! A30 A(7,5,8) 107.5132 calculate D2E/DX2 analytically ! ! A31 A(2,13,14) 108.7539 calculate D2E/DX2 analytically ! ! D1 D(16,1,2,3) -178.898 calculate D2E/DX2 analytically ! ! D2 D(16,1,2,13) -59.1556 calculate D2E/DX2 analytically ! ! D3 D(16,1,2,15) 60.6315 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,3) -58.8855 calculate D2E/DX2 analytically ! ! D5 D(17,1,2,13) 60.8569 calculate D2E/DX2 analytically ! ! D6 D(17,1,2,15) -179.3559 calculate D2E/DX2 analytically ! ! D7 D(18,1,2,3) 61.5721 calculate D2E/DX2 analytically ! ! D8 D(18,1,2,13) -178.6854 calculate D2E/DX2 analytically ! ! D9 D(18,1,2,15) -58.8983 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,4) -175.3677 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,11) -53.0763 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 62.161 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,4) 62.5552 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,11) -175.1535 calculate D2E/DX2 analytically ! ! D15 D(13,2,3,12) -59.9161 calculate D2E/DX2 analytically ! ! D16 D(15,2,3,4) -54.6346 calculate D2E/DX2 analytically ! ! D17 D(15,2,3,11) 67.6568 calculate D2E/DX2 analytically ! ! D18 D(15,2,3,12) -177.1059 calculate D2E/DX2 analytically ! ! D19 D(1,2,13,14) 57.3057 calculate D2E/DX2 analytically ! ! D20 D(3,2,13,14) -179.632 calculate D2E/DX2 analytically ! ! D21 D(15,2,13,14) -62.606 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) -179.6527 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,9) -57.3024 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,10) 58.4606 calculate D2E/DX2 analytically ! ! D25 D(11,3,4,5) 58.8057 calculate D2E/DX2 analytically ! ! D26 D(11,3,4,9) -178.844 calculate D2E/DX2 analytically ! ! D27 D(11,3,4,10) -63.081 calculate D2E/DX2 analytically ! ! D28 D(12,3,4,5) -58.0665 calculate D2E/DX2 analytically ! ! D29 D(12,3,4,9) 64.2839 calculate D2E/DX2 analytically ! ! D30 D(12,3,4,10) -179.9531 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,6) -179.7724 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,7) -59.5973 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,8) 60.2859 calculate D2E/DX2 analytically ! ! D34 D(9,4,5,6) 58.3794 calculate D2E/DX2 analytically ! ! D35 D(9,4,5,7) 178.5545 calculate D2E/DX2 analytically ! ! D36 D(9,4,5,8) -61.5623 calculate D2E/DX2 analytically ! ! D37 D(10,4,5,6) -58.0697 calculate D2E/DX2 analytically ! ! D38 D(10,4,5,7) 62.1054 calculate D2E/DX2 analytically ! ! D39 D(10,4,5,8) -178.0114 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 -0.034654 -0.025850 -0.011845 2 6 0 -0.010931 0.030918 1.512144 3 6 0 1.405851 0.038419 2.074795 4 6 0 1.473577 -0.017926 3.602432 5 6 0 2.907737 -0.000313 4.133121 6 1 0 2.928682 -0.045341 5.224579 7 1 0 3.483899 -0.850198 3.755286 8 1 0 3.429430 0.911842 3.829904 9 1 0 0.914387 0.825148 4.014550 10 1 0 0.966258 -0.924934 3.951319 11 1 0 1.946936 -0.815391 1.651553 12 1 0 1.911382 0.941968 1.714585 13 8 0 -0.657089 1.220462 1.992339 14 1 0 -1.559446 1.239895 1.656196 15 1 0 -0.541271 -0.846210 1.911486 16 1 0 -1.061494 -0.010500 -0.389441 17 1 0 0.496599 0.830208 -0.434562 18 1 0 0.436779 -0.942689 -0.375108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525231 0.000000 3 C 2.536385 1.524436 0.000000 4 C 3.916353 2.564264 1.530176 0.000000 5 C 5.083214 3.922897 2.548307 1.529300 0.000000 6 H 6.016799 4.735959 3.499596 2.179322 1.092587 7 H 5.220252 4.245219 2.816376 2.181155 1.094087 8 H 5.257203 4.240769 2.817472 2.177516 1.093678 9 H 4.223355 2.783711 2.150147 1.092387 2.160762 10 H 4.185313 2.796091 2.154677 1.096247 2.158082 11 H 2.704988 2.137502 1.095854 2.160081 2.783105 12 H 2.775660 2.136886 1.096227 2.162645 2.780276 13 O 2.440793 1.436357 2.379023 2.943763 4.333731 14 H 2.590263 1.969841 3.226726 3.816959 5.256330 15 H 2.151477 1.100041 2.144884 2.757710 4.188898 16 H 1.094174 2.172884 3.487499 4.728815 6.017348 17 H 1.092590 2.164744 2.783979 4.239238 5.231356 18 H 1.093070 2.170271 2.811351 4.213189 5.226647 6 7 8 9 10 6 H 0.000000 7 H 1.764904 0.000000 8 H 1.764105 1.764460 0.000000 9 H 2.505854 3.078375 2.523302 0.000000 10 H 2.499197 2.526368 3.075013 1.751992 0.000000 11 H 3.784616 2.605602 3.150609 3.056351 2.502530 12 H 3.785464 3.138332 2.603834 2.509479 3.062933 13 O 4.990730 4.954129 4.491273 2.591360 3.328000 14 H 5.876094 5.848931 5.451744 3.442920 4.041442 15 H 4.864006 4.427370 4.747373 3.055366 2.537668 16 H 6.887666 6.208418 6.230730 4.898730 4.877516 17 H 6.221534 5.413183 5.176276 4.468687 4.747320 18 H 6.194458 5.133580 5.484284 4.756307 4.358742 11 12 13 14 15 11 H 0.000000 12 H 1.758848 0.000000 13 O 3.322917 2.598413 0.000000 14 H 4.064349 3.484081 0.963129 0.000000 15 H 2.501937 3.041687 2.071494 2.335313 0.000000 16 H 3.723460 3.764587 2.711400 2.448689 2.502661 17 H 3.027102 2.575448 2.715353 2.960816 3.064554 18 H 2.530638 3.176980 3.388300 3.588145 2.488856 16 17 18 16 H 0.000000 17 H 1.771012 0.000000 18 H 1.764654 1.774902 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 -2.224359 -0.898399 -0.048896 2 6 0 -1.072171 0.029243 0.322953 3 6 0 0.280175 -0.506631 -0.133014 4 6 0 1.473365 0.338555 0.317981 5 6 0 2.812369 -0.222100 -0.163157 6 1 0 3.647221 0.396329 0.174947 7 1 0 2.978418 -1.236537 0.211506 8 1 0 2.853057 -0.263839 -1.255280 9 1 0 1.344711 1.359580 -0.048442 10 1 0 1.475905 0.401385 1.412423 11 1 0 0.389480 -1.528565 0.247249 12 1 0 0.268266 -0.576895 -1.226921 13 8 0 -1.235625 1.320742 -0.284035 14 1 0 -2.082306 1.687645 -0.008113 15 1 0 -1.049450 0.151729 1.415917 16 1 0 -3.183601 -0.481366 0.272281 17 1 0 -2.262245 -1.046155 -1.130786 18 1 0 -2.110735 -1.873257 0.432295 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2304032 1.7265884 1.5022484 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 246 symmetry adapted cartesian basis functions of A symmetry. There are 234 symmetry adapted basis functions of A symmetry. 234 basis functions, 348 primitive gaussians, 246 cartesian basis functions 25 alpha electrons 25 beta electrons nuclear repulsion energy 254.6689021878 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= 234 RedAO= T EigKep= 1.15D-05 NBF= 234 NBsUse= 234 1.00D-06 EigRej= -1.00D+00 NBFU= 234 Initial guess from the checkpoint file: "/scratch/webmo-1704971/273841/Gau-84554.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) = -273.078756571 A.U. after 1 cycles NFock= 1 Conv=0.25D-08 -V/T= 2.0046 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 234 NBasis= 234 NAE= 25 NBE= 25 NFC= 0 NFV= 0 NROrb= 234 NOA= 25 NOB= 25 NVA= 209 NVB= 209 **** Warning!!: The largest alpha MO coefficient is 0.64176526D+02 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=395185371. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 9.17D-15 1.75D-09 XBig12= 4.16D+01 1.39D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 9.17D-15 1.75D-09 XBig12= 2.88D+00 3.06D-01. 54 vectors produced by pass 2 Test12= 9.17D-15 1.75D-09 XBig12= 3.68D-02 2.42D-02. 54 vectors produced by pass 3 Test12= 9.17D-15 1.75D-09 XBig12= 1.04D-04 2.25D-03. 54 vectors produced by pass 4 Test12= 9.17D-15 1.75D-09 XBig12= 1.44D-07 6.22D-05. 24 vectors produced by pass 5 Test12= 9.17D-15 1.75D-09 XBig12= 1.33D-10 1.19D-06. 3 vectors produced by pass 6 Test12= 9.17D-15 1.75D-09 XBig12= 1.04D-13 3.28D-08. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 297 with 57 vectors. Isotropic polarizability for W= 0.000000 68.35 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -19.12154 -10.22164 -10.16307 -10.16161 -10.15810 Alpha occ. eigenvalues -- -10.15340 -1.02203 -0.79781 -0.75053 -0.68516 Alpha occ. eigenvalues -- -0.60517 -0.57693 -0.52105 -0.45136 -0.44868 Alpha occ. eigenvalues -- -0.44425 -0.40164 -0.39745 -0.38054 -0.37357 Alpha occ. eigenvalues -- -0.35245 -0.33572 -0.32709 -0.31725 -0.27783 Alpha virt. eigenvalues -- -0.00168 0.01667 0.02335 0.02980 0.04263 Alpha virt. eigenvalues -- 0.04746 0.05681 0.06075 0.06944 0.07401 Alpha virt. eigenvalues -- 0.08336 0.09331 0.09839 0.10915 0.11443 Alpha virt. eigenvalues -- 0.12585 0.15309 0.15663 0.16371 0.17216 Alpha virt. eigenvalues -- 0.17511 0.18231 0.18478 0.19043 0.20034 Alpha virt. eigenvalues -- 0.20704 0.21231 0.21719 0.22829 0.23798 Alpha virt. eigenvalues -- 0.24106 0.25020 0.26282 0.26791 0.27475 Alpha virt. eigenvalues -- 0.28285 0.29171 0.29595 0.31688 0.33997 Alpha virt. eigenvalues -- 0.35682 0.39888 0.40597 0.43006 0.43120 Alpha virt. eigenvalues -- 0.44259 0.46706 0.49779 0.51120 0.51851 Alpha virt. eigenvalues -- 0.53375 0.54698 0.55499 0.56192 0.58736 Alpha virt. eigenvalues -- 0.58992 0.60849 0.61549 0.62758 0.63097 Alpha virt. eigenvalues -- 0.64697 0.66297 0.67884 0.68191 0.69926 Alpha virt. eigenvalues -- 0.71219 0.72312 0.73333 0.74011 0.74731 Alpha virt. eigenvalues -- 0.77846 0.86250 0.87872 0.88806 0.89796 Alpha virt. eigenvalues -- 0.92702 0.93711 0.95621 0.96442 0.99370 Alpha virt. eigenvalues -- 1.03176 1.04297 1.07118 1.08201 1.08943 Alpha virt. eigenvalues -- 1.11735 1.14439 1.17014 1.20299 1.22575 Alpha virt. eigenvalues -- 1.24742 1.25527 1.27192 1.28276 1.30090 Alpha virt. eigenvalues -- 1.33410 1.35435 1.38849 1.41622 1.42677 Alpha virt. eigenvalues -- 1.45845 1.47489 1.48108 1.50328 1.55346 Alpha virt. eigenvalues -- 1.64084 1.68435 1.71330 1.73725 1.73864 Alpha virt. eigenvalues -- 1.78211 1.79211 1.83320 1.85224 1.88382 Alpha virt. eigenvalues -- 1.91723 1.98104 2.02450 2.05115 2.10067 Alpha virt. eigenvalues -- 2.14569 2.15220 2.16251 2.17730 2.21554 Alpha virt. eigenvalues -- 2.22922 2.24015 2.28440 2.29991 2.31700 Alpha virt. eigenvalues -- 2.33870 2.34945 2.35268 2.37134 2.38973 Alpha virt. eigenvalues -- 2.43474 2.44606 2.45826 2.47425 2.49938 Alpha virt. eigenvalues -- 2.50113 2.59189 2.62990 2.64959 2.67420 Alpha virt. eigenvalues -- 2.69172 2.69618 2.71831 2.73322 2.79346 Alpha virt. eigenvalues -- 2.82898 2.84789 2.89419 2.91452 2.97177 Alpha virt. eigenvalues -- 3.01657 3.09029 3.22345 3.23709 3.25532 Alpha virt. eigenvalues -- 3.28148 3.28983 3.31870 3.33662 3.38686 Alpha virt. eigenvalues -- 3.40701 3.42830 3.46281 3.47514 3.47964 Alpha virt. eigenvalues -- 3.50575 3.53670 3.57077 3.57967 3.59268 Alpha virt. eigenvalues -- 3.61543 3.63480 3.65082 3.65607 3.68680 Alpha virt. eigenvalues -- 3.68929 3.74673 3.92120 3.93245 4.02861 Alpha virt. eigenvalues -- 4.21551 4.22793 4.23475 4.25246 4.26544 Alpha virt. eigenvalues -- 4.30635 4.35035 4.42552 4.54855 4.58863 Alpha virt. eigenvalues -- 5.09227 5.42123 5.80291 6.91153 7.02029 Alpha virt. eigenvalues -- 7.06913 7.18870 7.34679 23.86408 23.91518 Alpha virt. eigenvalues -- 23.95841 24.04452 24.06596 49.98172 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.289344 0.164470 0.014215 -0.080699 -0.008627 0.000087 2 C 0.164470 5.057989 -0.011922 0.204354 -0.077374 0.000929 3 C 0.014215 -0.011922 5.436395 -0.018433 0.066381 0.020429 4 C -0.080699 0.204354 -0.018433 5.311421 0.080118 -0.045373 5 C -0.008627 -0.077374 0.066381 0.080118 5.269715 0.402197 6 H 0.000087 0.000929 0.020429 -0.045373 0.402197 0.578583 7 H -0.000310 0.001838 -0.024461 -0.032617 0.424037 -0.030503 8 H 0.000350 -0.004631 -0.000577 -0.061833 0.435850 -0.029179 9 H -0.003568 0.003849 -0.084556 0.468641 -0.033909 -0.005126 10 H 0.000929 -0.026962 -0.014658 0.400031 -0.031209 -0.005306 11 H -0.004820 -0.060037 0.449616 -0.050910 -0.005690 -0.000176 12 H -0.012033 -0.055549 0.466762 -0.067705 0.003210 -0.000178 13 O -0.024098 0.305070 -0.133644 -0.023023 -0.012044 0.000101 14 H -0.020936 0.004024 0.014809 0.004153 0.000262 -0.000003 15 H -0.037094 0.455864 -0.090426 -0.011219 0.005795 -0.000013 16 H 0.391607 -0.048368 0.029818 0.000354 0.000363 -0.000001 17 H 0.437618 -0.043440 -0.021119 0.001406 -0.000352 0.000001 18 H 0.413168 -0.046487 -0.002087 -0.001621 0.000820 -0.000000 7 8 9 10 11 12 1 C -0.000310 0.000350 -0.003568 0.000929 -0.004820 -0.012033 2 C 0.001838 -0.004631 0.003849 -0.026962 -0.060037 -0.055549 3 C -0.024461 -0.000577 -0.084556 -0.014658 0.449616 0.466762 4 C -0.032617 -0.061833 0.468641 0.400031 -0.050910 -0.067705 5 C 0.424037 0.435850 -0.033909 -0.031209 -0.005690 0.003210 6 H -0.030503 -0.029179 -0.005126 -0.005306 -0.000176 -0.000178 7 H 0.586829 -0.037133 0.007557 -0.007873 0.004099 -0.000209 8 H -0.037133 0.578414 -0.007128 0.008348 -0.000540 0.003590 9 H 0.007557 -0.007128 0.565608 -0.041691 0.008109 -0.006272 10 H -0.007873 0.008348 -0.041691 0.624266 -0.009075 0.008296 11 H 0.004099 -0.000540 0.008109 -0.009075 0.609240 -0.043145 12 H -0.000209 0.003590 -0.006272 0.008296 -0.043145 0.583771 13 O -0.000155 0.000045 -0.002221 0.000407 0.009022 -0.006645 14 H 0.000002 -0.000004 -0.000553 -0.000109 -0.000808 -0.000057 15 H 0.000038 -0.000012 0.000899 0.004350 -0.004542 0.009206 16 H 0.000000 0.000001 -0.000012 0.000001 0.000038 -0.000338 17 H 0.000005 -0.000011 0.000031 0.000002 0.000393 0.003870 18 H -0.000004 0.000003 -0.000001 0.000063 0.000805 0.000341 13 14 15 16 17 18 1 C -0.024098 -0.020936 -0.037094 0.391607 0.437618 0.413168 2 C 0.305070 0.004024 0.455864 -0.048368 -0.043440 -0.046487 3 C -0.133644 0.014809 -0.090426 0.029818 -0.021119 -0.002087 4 C -0.023023 0.004153 -0.011219 0.000354 0.001406 -0.001621 5 C -0.012044 0.000262 0.005795 0.000363 -0.000352 0.000820 6 H 0.000101 -0.000003 -0.000013 -0.000001 0.000001 -0.000000 7 H -0.000155 0.000002 0.000038 0.000000 0.000005 -0.000004 8 H 0.000045 -0.000004 -0.000012 0.000001 -0.000011 0.000003 9 H -0.002221 -0.000553 0.000899 -0.000012 0.000031 -0.000001 10 H 0.000407 -0.000109 0.004350 0.000001 0.000002 0.000063 11 H 0.009022 -0.000808 -0.004542 0.000038 0.000393 0.000805 12 H -0.006645 -0.000057 0.009206 -0.000338 0.003870 0.000341 13 O 8.129193 0.237779 -0.057945 -0.008166 -0.004317 0.008554 14 H 0.237779 0.511235 -0.007962 0.006199 -0.001154 0.000228 15 H -0.057945 -0.007962 0.663057 -0.008381 0.007423 -0.003879 16 H -0.008166 0.006199 -0.008381 0.588589 -0.030415 -0.027326 17 H -0.004317 -0.001154 0.007423 -0.030415 0.551139 -0.031708 18 H 0.008554 0.000228 -0.003879 -0.027326 -0.031708 0.568153 Mulliken charges: 1 1 C -0.519603 2 C 0.176385 3 C -0.096543 4 C -0.077043 5 C -0.519542 6 H 0.113531 7 H 0.108862 8 H 0.114447 9 H 0.130343 10 H 0.090189 11 H 0.098419 12 H 0.113086 13 O -0.417914 14 H 0.252896 15 H 0.074841 16 H 0.106036 17 H 0.130628 18 H 0.120981 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.161958 2 C 0.251226 3 C 0.114962 4 C 0.143489 5 C -0.182702 13 O -0.165018 APT charges: 1 1 C 0.006580 2 C 0.518116 3 C 0.057827 4 C 0.107402 5 C 0.081669 6 H -0.036896 7 H -0.031103 8 H -0.026197 9 H -0.017685 10 H -0.052440 11 H -0.034750 12 H -0.032452 13 O -0.623409 14 H 0.233331 15 H -0.093773 16 H -0.038169 17 H -0.007654 18 H -0.010396 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.049639 2 C 0.424343 3 C -0.009376 4 C 0.037277 5 C -0.012527 13 O -0.390078 Electronic spatial extent (au): = 859.3165 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0613 Y= -0.7060 Z= 0.9644 Tot= 1.5984 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.2516 YY= -41.1441 ZZ= -40.8620 XY= -1.2922 XZ= -1.3379 YZ= 0.9985 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.5010 YY= -1.3915 ZZ= -1.1094 XY= -1.2922 XZ= -1.3379 YZ= 0.9985 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -20.1652 YYY= 5.6801 ZZZ= -0.9022 XYY= -5.8846 XXY= 11.5844 XXZ= 2.6851 XZZ= -1.2718 YZZ= 0.7454 YYZ= 2.1842 XYZ= -2.0941 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -872.2340 YYYY= -201.2783 ZZZZ= -94.4223 XXXY= -26.2004 XXXZ= -0.0003 YYYX= -17.6041 YYYZ= -3.2398 ZZZX= -0.1056 ZZZY= 1.0529 XXYY= -168.1224 XXZZ= -165.6932 YYZZ= -52.6388 XXYZ= 2.0330 YYXZ= -1.4555 ZZXY= -1.0320 N-N= 2.546689021878D+02 E-N=-1.145003480293D+03 KE= 2.718370852475D+02 Exact polarizability: 79.162 0.441 65.138 -0.333 0.674 60.741 Approx polarizability: 90.638 -1.115 91.295 -0.480 -0.555 89.748 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 --- -4.0601 -1.2962 0.0007 0.0009 0.0010 2.5375 Low frequencies --- 83.9754 110.5873 174.3664 Diagonal vibrational polarizability: 12.8567204 17.9748514 30.4924143 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 -- 83.9748 110.5871 174.3664 Red. masses -- 1.9016 2.3618 2.5759 Frc consts -- 0.0079 0.0170 0.0461 IR Inten -- 0.5682 2.9735 1.4531 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.04 -0.04 0.05 -0.13 -0.13 0.08 0.10 2 6 -0.01 0.02 -0.01 -0.02 -0.04 0.04 0.04 -0.07 -0.04 3 6 -0.00 -0.02 0.05 -0.01 -0.12 0.19 -0.01 -0.12 -0.14 4 6 0.00 -0.10 0.17 -0.03 0.03 -0.03 -0.08 -0.05 -0.06 5 6 -0.02 0.09 -0.11 -0.04 0.08 -0.10 0.05 0.15 0.10 6 1 -0.01 0.00 0.04 -0.06 0.22 -0.30 -0.10 0.29 0.21 7 1 0.04 -0.03 -0.45 0.11 0.16 0.04 0.17 0.18 0.13 8 1 -0.09 0.45 -0.12 -0.17 -0.08 -0.09 0.21 0.16 0.11 9 1 -0.07 -0.01 0.44 -0.16 -0.03 -0.16 -0.16 -0.06 -0.06 10 1 0.10 -0.39 0.18 0.07 0.18 -0.04 -0.20 -0.05 -0.06 11 1 -0.07 -0.05 -0.02 0.01 -0.03 0.43 0.00 -0.13 -0.17 12 1 0.05 0.05 0.04 0.01 -0.38 0.20 -0.03 -0.06 -0.14 13 8 0.03 -0.02 -0.11 0.13 -0.02 0.05 0.12 -0.04 -0.00 14 1 0.05 0.04 -0.12 0.08 -0.01 -0.13 0.22 0.09 0.15 15 1 -0.03 0.10 -0.02 -0.15 -0.06 0.05 0.16 -0.08 -0.04 16 1 -0.02 0.07 -0.04 -0.05 0.09 -0.21 -0.02 0.18 0.30 17 1 0.02 -0.09 0.05 0.07 0.12 -0.14 -0.34 0.15 0.10 18 1 -0.06 0.06 0.14 -0.15 0.01 -0.18 -0.16 0.04 0.03 4 5 6 A A A Frequencies -- 241.3085 245.4039 264.1905 Red. masses -- 1.0589 1.1041 1.0887 Frc consts -- 0.0363 0.0392 0.0448 IR Inten -- 5.5719 0.9898 101.8395 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.01 0.00 0.00 0.01 0.00 0.01 -0.03 -0.02 2 6 0.00 0.00 0.01 -0.00 0.01 -0.01 -0.01 0.00 -0.00 3 6 0.00 -0.01 0.04 0.01 0.01 0.01 -0.00 0.00 0.04 4 6 -0.00 0.03 -0.03 0.02 -0.03 0.06 -0.01 0.03 -0.01 5 6 -0.01 -0.01 0.00 0.00 -0.00 -0.01 -0.02 -0.01 -0.00 6 1 0.03 -0.25 0.34 -0.01 0.18 -0.32 0.01 -0.08 0.07 7 1 -0.22 -0.16 -0.29 0.18 0.12 0.23 -0.09 -0.05 -0.08 8 1 0.17 0.33 -0.00 -0.19 -0.29 -0.01 0.01 0.08 -0.01 9 1 0.00 0.01 -0.10 0.01 -0.00 0.13 -0.01 0.01 -0.05 10 1 -0.00 0.10 -0.04 0.04 -0.10 0.07 0.01 0.07 -0.01 11 1 0.03 0.03 0.15 -0.02 -0.00 -0.03 0.00 0.02 0.08 12 1 0.00 -0.13 0.05 0.04 0.05 0.01 0.01 -0.06 0.04 13 8 0.01 -0.01 -0.01 -0.02 -0.00 -0.04 -0.01 -0.02 -0.05 14 1 -0.10 -0.10 -0.21 0.01 0.03 0.02 0.44 0.43 0.73 15 1 -0.01 0.01 0.01 0.00 0.04 -0.01 -0.02 0.03 -0.01 16 1 0.03 -0.16 0.32 0.04 -0.21 0.39 0.00 -0.07 -0.00 17 1 -0.21 0.31 -0.03 -0.26 0.37 -0.04 0.01 0.02 -0.02 18 1 0.17 -0.12 -0.29 0.24 -0.14 -0.35 0.06 -0.05 -0.06 7 8 9 A A A Frequencies -- 329.1917 378.7338 478.1163 Red. masses -- 3.3013 2.5259 2.9967 Frc consts -- 0.2108 0.2135 0.4036 IR Inten -- 5.0397 0.8340 7.1389 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 -0.09 0.04 0.15 -0.08 0.01 0.18 0.18 -0.00 2 6 0.05 -0.02 -0.00 -0.02 0.12 -0.01 0.19 0.01 0.01 3 6 -0.02 0.05 -0.08 -0.11 -0.09 0.00 0.07 -0.11 -0.03 4 6 -0.15 0.09 0.04 -0.08 -0.16 -0.07 -0.09 -0.03 0.01 5 6 -0.26 -0.03 0.01 0.04 0.04 0.02 -0.14 0.01 0.02 6 1 -0.13 -0.14 -0.11 -0.13 0.20 0.13 -0.10 -0.02 -0.02 7 1 -0.38 -0.04 0.04 0.20 0.07 0.02 -0.16 -0.00 0.01 8 1 -0.37 -0.09 0.01 0.17 0.08 0.02 -0.19 0.00 0.02 9 1 -0.14 0.10 0.07 -0.13 -0.16 -0.06 -0.18 -0.04 0.01 10 1 -0.20 0.04 0.05 -0.11 -0.14 -0.07 -0.16 -0.04 0.01 11 1 0.08 0.00 -0.23 -0.27 -0.06 0.15 0.03 -0.06 0.13 12 1 -0.03 0.24 -0.09 -0.15 -0.25 0.01 0.13 -0.26 -0.02 13 8 0.24 0.01 0.01 0.00 0.16 0.02 -0.15 -0.05 -0.01 14 1 0.17 0.04 -0.24 -0.04 0.11 -0.04 -0.16 -0.24 0.22 15 1 0.07 -0.03 -0.00 -0.02 0.14 -0.01 0.33 0.03 -0.00 16 1 0.07 -0.22 0.10 0.02 -0.37 -0.01 0.22 0.34 -0.09 17 1 0.07 -0.13 0.05 0.22 -0.14 0.01 0.26 0.29 -0.02 18 1 0.28 -0.06 0.06 0.46 -0.03 0.03 -0.05 0.12 -0.07 10 11 12 A A A Frequencies -- 487.0366 749.7781 834.9767 Red. masses -- 2.2034 1.1354 2.2493 Frc consts -- 0.3079 0.3761 0.9240 IR Inten -- 6.1298 1.1599 12.7512 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.06 -0.02 0.00 0.00 -0.00 -0.10 -0.07 0.03 2 6 -0.02 0.02 0.23 0.01 -0.01 -0.01 0.01 -0.02 0.12 3 6 -0.10 0.06 0.00 0.03 -0.05 0.04 0.11 -0.16 -0.02 4 6 -0.02 -0.04 -0.06 0.01 -0.04 0.06 0.02 0.05 -0.01 5 6 0.03 0.01 0.00 -0.00 -0.01 0.01 -0.00 0.04 -0.01 6 1 -0.05 0.08 0.09 -0.00 0.04 -0.09 0.17 -0.20 -0.01 7 1 0.08 0.02 0.03 0.17 -0.05 -0.20 -0.34 0.03 0.14 8 1 0.15 0.02 0.01 -0.22 0.18 -0.00 0.04 -0.17 0.00 9 1 0.00 -0.03 -0.06 -0.02 -0.23 -0.47 -0.25 0.06 0.13 10 1 -0.00 -0.02 -0.06 -0.05 0.53 0.02 0.08 -0.12 0.00 11 1 -0.04 -0.06 -0.34 -0.06 -0.18 -0.32 0.25 -0.23 -0.25 12 1 -0.37 0.40 -0.02 0.09 0.34 0.01 0.02 0.08 -0.04 13 8 0.02 -0.13 -0.06 -0.01 0.03 -0.01 -0.03 0.16 -0.06 14 1 0.08 0.04 -0.11 -0.03 -0.01 0.01 -0.06 0.09 -0.04 15 1 -0.05 0.13 0.21 -0.04 0.01 -0.01 0.10 0.19 0.08 16 1 -0.02 -0.01 -0.21 0.01 -0.00 0.03 -0.22 -0.18 -0.21 17 1 0.36 0.32 -0.07 -0.04 -0.02 0.00 0.23 0.14 -0.01 18 1 -0.05 -0.06 -0.23 0.02 0.01 0.02 -0.18 -0.19 -0.19 13 14 15 A A A Frequencies -- 873.8248 895.4924 959.3441 Red. masses -- 1.2997 1.9745 1.9099 Frc consts -- 0.5847 0.9329 1.0356 IR Inten -- 2.5811 5.2165 18.1210 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.03 0.05 0.11 -0.00 -0.08 0.10 0.00 2 6 0.01 -0.03 -0.04 -0.09 0.03 -0.04 -0.08 0.09 -0.00 3 6 0.02 -0.01 0.11 -0.08 -0.12 -0.04 0.14 -0.02 -0.03 4 6 -0.01 -0.02 -0.04 -0.00 0.10 0.06 0.06 -0.05 -0.03 5 6 -0.04 0.02 -0.05 0.13 0.03 -0.01 -0.11 0.01 0.01 6 1 -0.14 0.01 0.23 0.46 -0.33 -0.19 -0.27 0.16 0.14 7 1 -0.20 0.09 0.23 -0.27 -0.03 0.02 0.01 0.05 0.06 8 1 0.37 -0.18 -0.02 -0.07 -0.16 -0.01 0.04 0.05 0.02 9 1 -0.24 -0.01 0.07 -0.25 0.07 0.07 0.13 -0.05 -0.05 10 1 0.32 -0.10 -0.04 -0.04 0.07 0.06 0.16 -0.03 -0.04 11 1 0.01 -0.14 -0.25 -0.13 -0.16 -0.14 0.22 -0.01 -0.03 12 1 -0.00 0.36 0.09 -0.07 0.02 -0.05 0.28 0.00 -0.03 13 8 -0.01 0.01 -0.00 -0.00 -0.07 0.03 -0.00 -0.09 0.04 14 1 -0.02 -0.07 0.06 0.02 -0.00 0.00 0.03 0.03 -0.03 15 1 -0.22 -0.04 -0.04 -0.10 -0.06 -0.03 0.00 0.04 0.01 16 1 0.16 0.13 0.17 -0.05 -0.15 0.04 -0.34 -0.43 -0.12 17 1 -0.23 -0.13 0.00 0.06 -0.10 0.02 0.19 -0.11 0.02 18 1 0.06 0.10 0.13 0.41 0.22 0.14 0.46 0.18 0.06 16 17 18 A A A Frequencies -- 1010.9321 1038.8452 1064.0518 Red. masses -- 1.5189 2.3057 2.3034 Frc consts -- 0.9146 1.4661 1.5365 IR Inten -- 8.4063 3.4693 4.7465 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.05 -0.04 0.00 -0.05 -0.05 -0.08 -0.04 -0.09 2 6 -0.08 -0.10 0.07 0.04 0.09 0.02 0.10 0.16 0.06 3 6 0.06 -0.04 -0.01 -0.04 -0.04 -0.02 0.13 0.06 0.05 4 6 0.01 0.01 -0.05 0.22 -0.07 -0.07 -0.14 -0.06 -0.05 5 6 -0.01 -0.02 0.05 -0.11 0.14 0.10 0.09 -0.00 0.01 6 1 -0.01 0.06 -0.10 0.16 -0.13 -0.10 0.25 -0.14 -0.16 7 1 0.15 -0.05 -0.13 -0.43 0.06 0.04 -0.03 -0.07 -0.10 8 1 -0.22 0.14 0.03 -0.42 0.03 0.09 -0.14 -0.04 -0.00 9 1 0.22 0.08 0.09 0.18 -0.07 -0.05 -0.33 -0.06 0.02 10 1 -0.23 -0.18 -0.04 0.17 -0.06 -0.07 -0.48 -0.16 -0.04 11 1 0.46 -0.00 -0.03 -0.33 -0.07 -0.03 0.13 0.06 0.02 12 1 -0.25 -0.07 -0.00 -0.33 -0.07 -0.02 -0.09 0.11 0.05 13 8 -0.02 0.06 -0.03 0.00 -0.03 0.01 0.00 -0.06 0.02 14 1 0.00 0.14 -0.06 0.01 -0.02 0.01 -0.01 -0.17 0.11 15 1 -0.41 -0.12 0.08 -0.10 0.07 0.03 -0.10 0.20 0.07 16 1 0.15 0.10 0.18 0.12 0.12 0.10 -0.05 -0.09 0.09 17 1 -0.16 -0.13 0.01 -0.26 -0.10 -0.03 -0.35 -0.28 -0.05 18 1 0.15 0.16 0.17 -0.14 -0.02 0.04 0.01 0.05 0.09 19 20 21 A A A Frequencies -- 1089.7357 1157.6603 1162.5779 Red. masses -- 1.5642 1.7968 2.3478 Frc consts -- 1.0945 1.4188 1.8697 IR Inten -- 46.1785 7.8126 25.6491 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.03 0.04 -0.04 0.04 -0.08 0.02 -0.07 -0.09 2 6 -0.13 0.03 0.00 0.07 -0.10 0.15 0.02 0.16 0.10 3 6 0.10 0.04 -0.04 -0.02 0.07 -0.06 -0.00 -0.14 -0.10 4 6 -0.03 -0.08 -0.00 0.01 -0.06 0.06 0.00 0.13 0.10 5 6 0.01 0.04 -0.01 0.00 0.04 -0.04 -0.03 -0.09 -0.06 6 1 0.11 -0.10 -0.01 0.04 -0.07 0.07 -0.29 0.17 0.15 7 1 -0.18 0.02 0.04 -0.16 0.06 0.10 0.29 0.01 0.06 8 1 -0.00 -0.10 -0.01 0.11 -0.12 -0.02 0.31 0.06 -0.05 9 1 -0.25 -0.14 -0.11 -0.13 -0.15 -0.14 0.12 0.13 0.05 10 1 -0.06 0.03 -0.01 0.08 0.19 0.04 0.13 0.15 0.10 11 1 -0.07 0.06 0.07 -0.22 0.13 0.19 -0.04 -0.12 -0.05 12 1 0.37 -0.06 -0.04 0.12 -0.16 -0.04 -0.02 -0.13 -0.10 13 8 -0.02 -0.03 0.04 -0.02 0.04 -0.06 -0.02 -0.04 0.02 14 1 0.10 0.51 -0.34 0.02 0.18 -0.11 0.05 0.25 -0.16 15 1 -0.17 -0.06 0.01 0.27 -0.44 0.18 -0.00 0.13 0.10 16 1 0.20 0.27 0.03 -0.05 -0.16 0.14 0.19 0.15 0.16 17 1 0.01 0.19 0.01 -0.15 -0.29 -0.02 -0.39 -0.16 -0.06 18 1 -0.23 -0.10 -0.04 0.23 0.18 0.16 -0.18 0.00 0.10 22 23 24 A A A Frequencies -- 1243.2826 1299.2774 1306.6752 Red. masses -- 1.3569 1.2183 1.3189 Frc consts -- 1.2358 1.2117 1.3267 IR Inten -- 12.8131 22.6683 6.1059 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.02 -0.01 -0.00 -0.01 0.02 -0.02 -0.04 2 6 0.03 -0.01 -0.01 0.02 0.01 -0.06 -0.05 0.03 0.05 3 6 -0.01 -0.02 0.07 -0.03 -0.02 0.07 -0.09 -0.01 -0.02 4 6 -0.01 0.06 -0.10 -0.02 -0.04 0.02 -0.07 -0.04 -0.03 5 6 0.01 -0.05 0.08 0.01 0.05 -0.04 0.02 0.03 0.04 6 1 -0.00 0.09 -0.15 0.06 -0.08 0.07 0.15 -0.07 -0.09 7 1 0.18 -0.11 -0.18 -0.14 0.06 0.08 -0.05 -0.03 -0.09 8 1 -0.22 0.18 0.06 0.08 -0.13 -0.03 -0.10 -0.04 0.03 9 1 -0.19 0.14 0.17 0.46 -0.00 -0.05 0.23 0.01 -0.01 10 1 0.21 -0.23 -0.08 -0.26 0.03 0.02 0.46 0.02 -0.03 11 1 -0.26 -0.10 -0.08 0.37 -0.02 -0.05 0.44 0.05 0.00 12 1 0.18 0.19 0.05 -0.24 0.12 0.06 0.53 0.03 -0.02 13 8 -0.03 -0.01 0.01 -0.03 -0.02 0.03 0.02 0.01 -0.01 14 1 0.06 0.37 -0.25 0.06 0.37 -0.24 -0.03 -0.21 0.13 15 1 0.40 -0.25 0.02 0.46 -0.04 -0.06 0.20 0.16 0.03 16 1 -0.02 -0.03 0.01 0.00 0.02 -0.02 0.09 0.06 0.08 17 1 -0.01 -0.06 -0.01 -0.03 -0.04 -0.01 -0.11 -0.02 -0.03 18 1 0.03 0.02 0.01 0.03 -0.00 -0.02 -0.05 0.04 0.08 25 26 27 A A A Frequencies -- 1334.3424 1371.3305 1390.4297 Red. masses -- 1.0849 1.2811 1.3841 Frc consts -- 1.1381 1.4195 1.5766 IR Inten -- 1.6991 8.4192 1.3757 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 -0.00 -0.00 -0.06 -0.01 0.03 -0.01 2 6 -0.00 0.01 0.04 -0.06 -0.09 0.02 0.04 -0.09 0.00 3 6 0.00 -0.03 0.03 -0.02 0.02 0.02 0.08 0.01 -0.02 4 6 -0.01 0.02 -0.03 0.08 0.01 -0.01 -0.12 -0.00 0.00 5 6 -0.00 0.02 -0.03 -0.01 -0.02 -0.02 0.02 0.02 0.01 6 1 0.01 -0.02 0.01 -0.08 0.05 0.03 0.07 -0.02 -0.03 7 1 -0.08 0.03 0.04 -0.01 0.02 0.07 -0.05 -0.03 -0.08 8 1 0.08 -0.05 -0.02 0.02 0.06 -0.02 -0.03 -0.08 0.01 9 1 0.50 0.12 0.05 -0.21 -0.02 0.01 0.42 0.06 -0.00 10 1 -0.43 -0.11 -0.02 -0.38 -0.06 -0.00 0.38 0.03 -0.01 11 1 -0.40 -0.12 -0.07 -0.09 -0.01 -0.03 -0.42 -0.04 0.01 12 1 0.48 0.12 0.02 0.18 -0.00 0.01 -0.16 -0.06 -0.01 13 8 0.01 0.01 -0.02 0.01 0.00 0.02 -0.01 -0.00 0.03 14 1 -0.02 -0.12 0.08 -0.00 -0.02 0.01 0.03 0.18 -0.11 15 1 -0.15 -0.18 0.07 0.38 0.69 -0.08 -0.16 0.55 -0.08 16 1 -0.00 -0.03 0.02 0.11 0.07 0.17 -0.02 -0.06 0.05 17 1 0.02 0.01 0.00 0.01 -0.02 -0.05 0.04 -0.13 0.01 18 1 -0.04 -0.00 0.02 0.09 0.10 0.13 0.04 0.01 -0.06 28 29 30 A A A Frequencies -- 1408.4413 1413.1173 1425.1196 Red. masses -- 1.2860 1.2619 1.5366 Frc consts -- 1.5030 1.4847 1.8387 IR Inten -- 13.6934 4.3294 10.6516 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 -0.09 -0.03 0.02 0.03 0.01 -0.04 0.03 0.02 2 6 0.05 0.01 -0.00 0.03 -0.02 -0.00 0.15 -0.02 -0.01 3 6 -0.01 -0.00 -0.00 -0.03 0.00 -0.00 -0.12 -0.01 -0.01 4 6 -0.01 0.00 0.00 0.04 -0.00 -0.01 0.04 0.00 -0.00 5 6 -0.03 0.01 0.01 -0.12 0.04 0.04 0.04 -0.02 -0.01 6 1 0.09 -0.09 -0.07 0.31 -0.34 -0.26 -0.12 0.13 0.09 7 1 0.12 0.00 -0.07 0.46 0.02 -0.23 -0.18 0.00 0.12 8 1 0.13 -0.05 0.02 0.50 -0.16 0.05 -0.19 0.11 -0.02 9 1 0.03 0.01 0.00 -0.08 -0.02 -0.00 -0.11 -0.02 -0.00 10 1 0.04 0.01 -0.00 -0.09 -0.02 -0.01 -0.09 -0.01 -0.00 11 1 0.01 -0.00 -0.00 0.06 0.03 0.03 0.27 0.05 0.00 12 1 -0.00 -0.01 -0.00 0.10 0.04 0.00 0.37 0.02 -0.02 13 8 -0.01 -0.00 0.00 -0.01 -0.00 0.01 -0.03 -0.01 0.03 14 1 0.01 0.06 -0.04 0.01 0.09 -0.05 0.05 0.30 -0.19 15 1 -0.15 -0.04 0.01 -0.11 0.11 -0.02 -0.52 0.20 -0.03 16 1 0.19 0.42 0.17 -0.06 -0.11 -0.04 -0.04 0.01 0.01 17 1 0.43 0.35 -0.09 -0.07 -0.17 0.04 0.11 -0.24 0.05 18 1 0.48 0.14 0.26 -0.10 -0.06 -0.14 0.07 -0.10 -0.24 31 32 33 A A A Frequencies -- 1475.6567 1493.1250 1495.8215 Red. masses -- 1.0876 1.0478 1.0470 Frc consts -- 1.3953 1.3763 1.3802 IR Inten -- 1.3739 6.9191 0.9374 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.01 0.01 -0.04 0.01 -0.01 -0.00 2 6 -0.02 -0.00 -0.00 0.02 0.01 -0.03 0.01 -0.01 -0.00 3 6 0.01 -0.07 -0.04 -0.01 -0.00 0.00 -0.00 0.01 0.01 4 6 0.00 0.02 0.01 0.00 -0.00 0.00 -0.02 0.03 0.02 5 6 0.00 0.00 -0.00 0.00 0.00 -0.00 -0.02 -0.02 -0.02 6 1 -0.02 0.02 0.02 -0.00 -0.02 0.05 0.19 -0.23 -0.07 7 1 -0.02 -0.01 -0.01 0.03 0.00 -0.01 0.12 0.19 0.46 8 1 -0.02 -0.01 -0.00 -0.04 -0.03 -0.00 -0.02 0.46 -0.03 9 1 0.00 -0.06 -0.18 -0.02 -0.00 0.01 0.06 -0.13 -0.42 10 1 0.01 -0.18 0.01 0.01 0.01 -0.00 0.10 -0.42 0.03 11 1 -0.03 0.20 0.64 0.05 0.01 0.01 0.00 -0.02 -0.07 12 1 -0.06 0.66 -0.07 -0.03 0.02 -0.00 0.02 -0.07 0.01 13 8 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.00 14 1 -0.00 -0.03 0.03 0.01 0.05 -0.03 0.00 0.02 -0.01 15 1 0.01 0.01 -0.00 -0.08 -0.04 -0.02 -0.02 0.01 -0.00 16 1 0.05 0.06 0.07 -0.02 -0.44 0.50 -0.04 -0.05 -0.06 17 1 0.07 -0.08 0.01 0.38 0.14 -0.06 -0.07 0.10 -0.01 18 1 0.01 -0.03 -0.07 -0.49 0.12 0.32 -0.01 0.04 0.09 34 35 36 A A A Frequencies -- 1496.9859 1500.3396 1511.0038 Red. masses -- 1.0812 1.0406 1.0877 Frc consts -- 1.4276 1.3802 1.4631 IR Inten -- 4.8086 6.3640 6.7817 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 2 6 0.05 -0.03 -0.00 0.00 -0.01 0.00 0.00 -0.01 -0.00 3 6 -0.02 -0.01 -0.01 -0.00 -0.00 -0.00 0.01 -0.02 -0.01 4 6 0.01 -0.00 0.00 0.00 0.01 -0.02 -0.01 -0.06 -0.04 5 6 0.01 0.00 0.01 -0.00 0.03 -0.04 -0.01 -0.03 -0.02 6 1 -0.05 0.10 -0.05 0.02 -0.35 0.60 0.14 -0.17 -0.10 7 1 -0.09 -0.06 -0.12 0.44 0.11 0.03 0.07 0.14 0.39 8 1 0.05 -0.09 0.01 -0.45 -0.28 -0.02 0.00 0.41 -0.02 9 1 -0.01 -0.00 0.01 -0.04 0.03 0.05 0.02 0.15 0.50 10 1 -0.03 0.01 0.00 0.02 0.01 -0.02 -0.01 0.50 -0.06 11 1 0.01 0.05 0.12 -0.03 0.00 0.01 -0.01 0.05 0.16 12 1 0.05 0.12 -0.01 0.04 0.02 -0.00 -0.01 0.16 -0.02 13 8 -0.01 -0.00 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 14 1 0.01 0.10 -0.07 0.00 0.01 -0.00 0.00 0.01 -0.00 15 1 -0.12 0.11 -0.02 -0.02 0.02 0.00 -0.01 0.02 -0.01 16 1 -0.20 -0.21 -0.39 -0.02 0.01 -0.08 -0.01 -0.02 -0.03 17 1 -0.39 0.51 -0.06 -0.07 0.04 -0.00 -0.02 0.04 -0.00 18 1 0.02 0.19 0.42 0.04 0.01 0.02 0.00 0.02 0.03 37 38 39 A A A Frequencies -- 2957.1557 3003.0437 3009.8895 Red. masses -- 1.0829 1.0623 1.0645 Frc consts -- 5.5794 5.6445 5.6818 IR Inten -- 41.2267 1.7121 31.8629 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.01 -0.01 -0.00 -0.00 0.01 0.01 0.00 2 6 -0.00 -0.01 -0.08 0.00 0.00 0.00 -0.00 -0.00 -0.00 3 6 0.00 -0.00 0.01 -0.00 0.03 0.04 0.00 -0.04 -0.01 4 6 -0.00 0.00 0.00 0.00 -0.02 -0.05 0.00 -0.01 -0.05 5 6 0.00 0.00 -0.00 0.01 -0.00 0.01 -0.01 0.01 0.01 6 1 -0.00 -0.00 -0.00 -0.06 -0.05 -0.03 0.05 0.04 0.02 7 1 -0.00 -0.00 0.00 -0.01 0.07 -0.03 0.02 -0.12 0.05 8 1 -0.00 0.00 0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.23 9 1 0.00 -0.01 0.01 -0.02 0.17 -0.08 -0.02 0.13 -0.06 10 1 0.00 -0.00 -0.04 0.00 0.03 0.63 0.00 0.03 0.67 11 1 0.00 0.03 -0.01 0.04 -0.38 0.16 -0.06 0.50 -0.20 12 1 -0.00 -0.01 -0.12 -0.01 -0.03 -0.59 0.00 0.01 0.33 13 8 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 14 1 0.00 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 15 1 0.02 0.13 0.98 -0.00 -0.00 -0.03 0.00 0.01 0.06 16 1 0.05 -0.03 -0.02 0.07 -0.03 -0.03 -0.09 0.04 0.03 17 1 -0.00 -0.01 -0.06 -0.00 0.01 0.08 0.00 -0.01 -0.11 18 1 -0.01 0.04 -0.02 -0.01 0.07 -0.04 0.01 -0.11 0.05 40 41 42 A A A Frequencies -- 3015.7369 3018.1269 3038.7468 Red. masses -- 1.0366 1.0385 1.0960 Frc consts -- 5.5546 5.5734 5.9630 IR Inten -- 52.7591 24.9236 23.7550 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.01 0.00 -0.04 -0.02 -0.01 0.00 -0.00 0.01 2 6 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.01 3 6 0.00 -0.01 -0.00 0.00 -0.02 -0.01 -0.01 0.04 -0.07 4 6 -0.00 0.00 -0.01 -0.00 -0.00 -0.01 0.00 -0.03 0.00 5 6 0.04 -0.02 -0.01 0.01 -0.01 -0.00 0.00 0.01 -0.00 6 1 -0.33 -0.26 -0.14 -0.14 -0.11 -0.06 -0.06 -0.05 -0.03 7 1 -0.08 0.55 -0.21 -0.03 0.22 -0.09 0.01 -0.04 0.01 8 1 -0.01 0.01 0.51 -0.00 0.00 0.19 -0.00 0.00 0.04 9 1 0.00 -0.02 0.00 0.00 -0.00 -0.00 -0.05 0.39 -0.15 10 1 0.00 0.00 0.10 0.00 0.00 0.10 0.00 -0.00 0.09 11 1 -0.01 0.11 -0.04 -0.02 0.19 -0.07 0.06 -0.57 0.21 12 1 0.00 0.00 0.04 0.00 0.01 0.21 0.00 0.05 0.64 13 8 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 14 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 15 1 0.00 0.00 0.02 -0.00 -0.00 -0.01 -0.00 0.01 0.10 16 1 -0.24 0.11 0.08 0.52 -0.24 -0.18 -0.02 0.01 0.01 17 1 -0.00 -0.03 -0.21 0.00 0.06 0.45 0.00 -0.01 -0.08 18 1 0.03 -0.20 0.10 -0.06 0.40 -0.20 -0.01 0.03 -0.02 43 44 45 A A A Frequencies -- 3058.0980 3075.0202 3079.5456 Red. masses -- 1.0976 1.1002 1.1020 Frc consts -- 6.0480 6.1292 6.1575 IR Inten -- 0.3799 32.9007 46.3354 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 -0.05 0.07 0.02 -0.00 0.00 0.01 2 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.00 -0.02 0.02 -0.00 0.00 0.00 -0.00 0.01 -0.01 4 6 0.01 -0.04 0.03 0.00 -0.00 0.00 -0.00 0.02 -0.03 5 6 0.01 0.05 -0.05 -0.00 -0.01 0.01 -0.04 -0.03 -0.07 6 1 -0.13 -0.09 -0.07 0.02 0.02 0.01 0.51 0.39 0.20 7 1 0.07 -0.48 0.17 -0.01 0.07 -0.03 0.00 -0.08 0.01 8 1 -0.01 0.03 0.48 0.00 -0.00 -0.06 -0.03 0.01 0.63 9 1 -0.06 0.55 -0.20 -0.01 0.05 -0.02 0.03 -0.24 0.09 10 1 -0.00 -0.02 -0.14 -0.00 -0.00 -0.03 -0.00 0.01 0.21 11 1 -0.03 0.24 -0.09 0.00 -0.03 0.01 0.01 -0.09 0.03 12 1 -0.00 -0.01 -0.19 0.00 -0.00 -0.01 0.00 0.01 0.09 13 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 14 1 0.00 0.00 -0.00 -0.00 -0.01 0.00 -0.00 -0.00 0.00 15 1 0.00 -0.00 -0.03 0.00 -0.01 -0.04 -0.00 0.00 0.01 16 1 0.03 -0.01 -0.01 0.62 -0.27 -0.21 0.03 -0.01 -0.01 17 1 -0.00 0.00 0.02 -0.02 -0.03 -0.34 -0.00 -0.01 -0.06 18 1 0.01 -0.04 0.02 0.06 -0.53 0.27 -0.00 0.01 -0.00 46 47 48 A A A Frequencies -- 3081.7949 3092.4003 3829.1926 Red. masses -- 1.0991 1.1023 1.0664 Frc consts -- 6.1503 6.2104 9.2127 IR Inten -- 56.9409 39.2966 21.9614 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 -0.01 0.00 0.03 -0.09 0.00 -0.00 0.00 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.01 -0.00 -0.00 0.00 3 6 0.00 -0.01 0.01 -0.00 0.01 -0.01 0.00 0.00 -0.00 4 6 0.01 -0.05 0.03 -0.00 0.01 -0.00 0.00 0.00 0.00 5 6 -0.03 -0.06 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 6 1 0.39 0.29 0.17 -0.01 -0.00 -0.00 0.00 0.00 0.00 7 1 -0.08 0.49 -0.19 0.01 -0.03 0.01 0.00 -0.00 0.00 8 1 -0.00 -0.02 -0.13 -0.00 0.00 0.03 0.00 -0.00 -0.00 9 1 -0.07 0.55 -0.20 0.01 -0.06 0.02 0.00 -0.00 0.00 10 1 0.00 -0.01 -0.17 0.00 0.00 0.03 -0.00 0.00 -0.00 11 1 -0.01 0.14 -0.05 0.01 -0.07 0.03 -0.00 -0.00 0.00 12 1 -0.00 -0.01 -0.10 -0.00 0.01 0.07 0.00 -0.00 -0.00 13 8 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.03 0.02 14 1 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.88 -0.39 -0.28 15 1 0.00 -0.00 -0.00 0.00 0.01 0.09 0.00 -0.00 0.00 16 1 -0.07 0.03 0.02 -0.11 0.05 0.02 -0.00 0.00 0.00 17 1 0.00 0.01 0.11 0.02 0.11 0.76 -0.00 0.00 -0.00 18 1 0.00 0.00 -0.00 0.07 -0.54 0.25 -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 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 8 and mass 15.99491 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 -- 249.604504 1045.264297 1201.360004 X 0.999913 0.012521 -0.004151 Y -0.012385 0.999431 0.031382 Z 0.004541 -0.031328 0.999499 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.34700 0.08286 0.07210 Rotational constants (GHZ): 7.23040 1.72659 1.50225 Zero-point vibrational energy 430977.6 (Joules/Mol) 103.00612 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.82 159.11 250.87 347.19 353.08 (Kelvin) 380.11 473.63 544.91 687.90 700.74 1078.76 1201.35 1257.24 1288.41 1380.28 1454.51 1494.67 1530.93 1567.89 1665.61 1672.69 1788.81 1869.37 1880.01 1919.82 1973.04 2000.52 2026.43 2033.16 2050.43 2123.14 2148.27 2152.15 2153.83 2158.65 2174.00 4254.69 4320.71 4330.56 4338.97 4342.41 4372.08 4399.92 4424.27 4430.78 4434.02 4449.27 5509.35 Zero-point correction= 0.164151 (Hartree/Particle) Thermal correction to Energy= 0.172309 Thermal correction to Enthalpy= 0.173253 Thermal correction to Gibbs Free Energy= 0.132180 Sum of electronic and zero-point Energies= -272.914606 Sum of electronic and thermal Energies= -272.906447 Sum of electronic and thermal Enthalpies= -272.905503 Sum of electronic and thermal Free Energies= -272.946577 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 108.126 28.889 86.446 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.340 Rotational 0.889 2.981 27.241 Vibrational 106.348 22.927 19.866 Vibration 1 0.601 1.960 3.796 Vibration 2 0.606 1.941 3.259 Vibration 3 0.627 1.874 2.388 Vibration 4 0.658 1.777 1.793 Vibration 5 0.660 1.770 1.763 Vibration 6 0.671 1.739 1.634 Vibration 7 0.712 1.617 1.264 Vibration 8 0.749 1.515 1.044 Vibration 9 0.835 1.299 0.715 Vibration 10 0.843 1.279 0.691 Q Log10(Q) Ln(Q) Total Bot 0.159051D-60 -60.798464 -139.993638 Total V=0 0.507632D+15 14.705549 33.860777 Vib (Bot) 0.244219D-73 -73.612221 -169.498402 Vib (Bot) 1 0.245090D+01 0.389325 0.896454 Vib (Bot) 2 0.185181D+01 0.267595 0.616161 Vib (Bot) 3 0.115409D+01 0.062241 0.143316 Vib (Bot) 4 0.812087D+00 -0.090398 -0.208148 Vib (Bot) 5 0.797026D+00 -0.098528 -0.226868 Vib (Bot) 6 0.733670D+00 -0.134499 -0.309696 Vib (Bot) 7 0.567872D+00 -0.245749 -0.565859 Vib (Bot) 8 0.477816D+00 -0.320739 -0.738529 Vib (Bot) 9 0.350367D+00 -0.455477 -1.048774 Vib (Bot) 10 0.341317D+00 -0.466842 -1.074943 Vib (V=0) 0.779457D+02 1.891792 4.356013 Vib (V=0) 1 0.300138D+01 0.477321 1.099072 Vib (V=0) 2 0.241812D+01 0.383478 0.882991 Vib (V=0) 3 0.175775D+01 0.244957 0.564034 Vib (V=0) 4 0.145367D+01 0.162466 0.374091 Vib (V=0) 5 0.144088D+01 0.158627 0.365252 Vib (V=0) 6 0.138785D+01 0.142341 0.327753 Vib (V=0) 7 0.125662D+01 0.099205 0.228428 Vib (V=0) 8 0.119160D+01 0.076130 0.175296 Vib (V=0) 9 0.111054D+01 0.045534 0.104845 Vib (V=0) 10 0.110539D+01 0.043516 0.100198 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.324964D+08 7.511835 17.296639 Rotational 0.200411D+06 5.301921 12.208125 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000807 0.000005055 -0.000022696 2 6 -0.000008910 0.000003491 0.000012041 3 6 0.000032223 0.000010679 -0.000014285 4 6 -0.000024099 0.000002811 0.000016760 5 6 0.000017429 -0.000001399 0.000005814 6 1 -0.000002286 -0.000000256 -0.000000128 7 1 -0.000001436 0.000002262 0.000000667 8 1 -0.000001851 -0.000001133 -0.000000629 9 1 0.000008524 -0.000009587 -0.000006592 10 1 0.000006844 0.000004759 -0.000005413 11 1 -0.000014010 0.000001801 0.000000623 12 1 -0.000011042 -0.000005549 0.000004608 13 8 0.000040919 -0.000021663 0.000005249 14 1 -0.000043779 0.000009761 -0.000011534 15 1 0.000001644 0.000005953 0.000000254 16 1 0.000003404 0.000000033 0.000002022 17 1 -0.000004788 -0.000003130 0.000007557 18 1 0.000002021 -0.000003888 0.000005683 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043779 RMS 0.000012586 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000045072 RMS 0.000006880 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 --- 0.00190 0.00222 0.00253 0.00261 0.00351 Eigenvalues --- 0.03244 0.03684 0.03803 0.03938 0.04074 Eigenvalues --- 0.04461 0.04477 0.04545 0.04574 0.05620 Eigenvalues --- 0.06756 0.07007 0.07335 0.09872 0.11959 Eigenvalues --- 0.12064 0.12167 0.13086 0.13390 0.14042 Eigenvalues --- 0.15447 0.15821 0.17135 0.18787 0.19758 Eigenvalues --- 0.22136 0.27083 0.27866 0.28535 0.30165 Eigenvalues --- 0.30798 0.32133 0.32286 0.32752 0.32873 Eigenvalues --- 0.32948 0.33127 0.33256 0.33646 0.33918 Eigenvalues --- 0.34086 0.35441 0.52765 Angle between quadratic step and forces= 72.43 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019930 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88227 0.00001 0.00000 0.00004 0.00004 2.88231 R2 2.06769 -0.00000 0.00000 -0.00001 -0.00001 2.06767 R3 2.06470 -0.00001 0.00000 -0.00002 -0.00002 2.06467 R4 2.06560 0.00000 0.00000 0.00000 0.00000 2.06561 R5 2.88077 0.00001 0.00000 0.00006 0.00006 2.88082 R6 2.71432 -0.00001 0.00000 -0.00006 -0.00006 2.71426 R7 2.07878 -0.00001 0.00000 -0.00002 -0.00002 2.07876 R8 2.89161 0.00001 0.00000 0.00004 0.00004 2.89165 R9 2.07086 -0.00001 0.00000 -0.00003 -0.00003 2.07083 R10 2.07157 -0.00001 0.00000 -0.00004 -0.00004 2.07152 R11 2.88996 0.00001 0.00000 0.00005 0.00005 2.89001 R12 2.06431 -0.00001 0.00000 -0.00004 -0.00004 2.06427 R13 2.07161 -0.00001 0.00000 -0.00003 -0.00003 2.07158 R14 2.06469 -0.00000 0.00000 -0.00000 -0.00000 2.06469 R15 2.06753 -0.00000 0.00000 -0.00001 -0.00001 2.06751 R16 2.06675 -0.00000 0.00000 -0.00001 -0.00001 2.06674 R17 1.82005 0.00005 0.00000 0.00008 0.00008 1.82013 A1 1.93788 0.00000 0.00000 0.00001 0.00001 1.93789 A2 1.92821 -0.00001 0.00000 -0.00005 -0.00005 1.92817 A3 1.93539 -0.00001 0.00000 -0.00007 -0.00007 1.93532 A4 1.88789 0.00000 0.00000 0.00002 0.00002 1.88791 A5 1.87741 0.00000 0.00000 0.00004 0.00004 1.87745 A6 1.89537 0.00001 0.00000 0.00005 0.00005 1.89542 A7 1.96430 -0.00001 0.00000 -0.00005 -0.00005 1.96425 A8 1.93678 0.00000 0.00000 0.00004 0.00004 1.93682 A9 1.90239 0.00000 0.00000 0.00001 0.00001 1.90240 A10 1.86568 0.00000 0.00000 0.00001 0.00001 1.86568 A11 1.89441 0.00000 0.00000 -0.00000 -0.00000 1.89441 A12 1.89875 -0.00000 0.00000 0.00000 0.00000 1.89875 A13 1.99262 0.00000 0.00000 -0.00004 -0.00004 1.99259 A14 1.88862 -0.00001 0.00000 -0.00009 -0.00009 1.88853 A15 1.88743 -0.00000 0.00000 -0.00003 -0.00003 1.88740 A16 1.91244 0.00000 0.00000 0.00001 0.00001 1.91245 A17 1.91557 0.00000 0.00000 0.00004 0.00004 1.91562 A18 1.86249 0.00000 0.00000 0.00011 0.00011 1.86260 A19 1.96874 0.00001 0.00000 0.00004 0.00004 1.96877 A20 1.90240 -0.00000 0.00000 -0.00001 -0.00001 1.90239 A21 1.90468 -0.00000 0.00000 -0.00004 -0.00004 1.90464 A22 1.91798 -0.00000 0.00000 -0.00001 -0.00001 1.91797 A23 1.91036 -0.00000 0.00000 -0.00003 -0.00003 1.91033 A24 1.85624 0.00000 0.00000 0.00005 0.00005 1.85629 A25 1.94353 -0.00000 0.00000 -0.00004 -0.00004 1.94349 A26 1.94450 0.00000 0.00000 -0.00001 -0.00001 1.94450 A27 1.93985 -0.00000 0.00000 -0.00001 -0.00001 1.93984 A28 1.87851 0.00000 0.00000 0.00002 0.00002 1.87852 A29 1.87778 0.00000 0.00000 0.00002 0.00002 1.87780 A30 1.87646 0.00000 0.00000 0.00002 0.00002 1.87647 A31 1.89811 0.00002 0.00000 0.00012 0.00012 1.89823 D1 -3.12236 -0.00000 0.00000 -0.00008 -0.00008 -3.12244 D2 -1.03246 0.00000 0.00000 -0.00008 -0.00008 -1.03254 D3 1.05822 0.00000 0.00000 -0.00005 -0.00005 1.05817 D4 -1.02775 -0.00000 0.00000 -0.00007 -0.00007 -1.02782 D5 1.06215 0.00000 0.00000 -0.00007 -0.00007 1.06208 D6 -3.13035 0.00000 0.00000 -0.00004 -0.00004 -3.13039 D7 1.07464 -0.00000 0.00000 -0.00009 -0.00009 1.07455 D8 -3.11865 -0.00000 0.00000 -0.00008 -0.00008 -3.11873 D9 -1.02797 -0.00000 0.00000 -0.00005 -0.00005 -1.02802 D10 -3.06074 0.00000 0.00000 0.00036 0.00036 -3.06038 D11 -0.92636 0.00000 0.00000 0.00028 0.00028 -0.92607 D12 1.08491 0.00000 0.00000 0.00035 0.00035 1.08526 D13 1.09179 0.00000 0.00000 0.00034 0.00034 1.09213 D14 -3.05700 0.00000 0.00000 0.00026 0.00026 -3.05674 D15 -1.04573 0.00000 0.00000 0.00033 0.00033 -1.04540 D16 -0.95355 0.00000 0.00000 0.00034 0.00034 -0.95321 D17 1.18083 0.00000 0.00000 0.00026 0.00026 1.18109 D18 -3.09108 0.00000 0.00000 0.00033 0.00033 -3.09075 D19 1.00017 0.00000 0.00000 -0.00011 -0.00011 1.00006 D20 -3.13517 -0.00000 0.00000 -0.00015 -0.00015 -3.13532 D21 -1.09268 -0.00000 0.00000 -0.00015 -0.00015 -1.09283 D22 -3.13553 -0.00000 0.00000 -0.00004 -0.00004 -3.13557 D23 -1.00012 -0.00000 0.00000 -0.00004 -0.00004 -1.00015 D24 1.02033 -0.00000 0.00000 -0.00000 -0.00000 1.02033 D25 1.02635 0.00000 0.00000 0.00010 0.00010 1.02645 D26 -3.12142 0.00000 0.00000 0.00010 0.00010 -3.12132 D27 -1.10097 0.00000 0.00000 0.00014 0.00014 -1.10084 D28 -1.01345 -0.00000 0.00000 -0.00007 -0.00007 -1.01352 D29 1.12197 -0.00000 0.00000 -0.00007 -0.00007 1.12190 D30 -3.14077 -0.00000 0.00000 -0.00003 -0.00003 -3.14081 D31 -3.13762 0.00000 0.00000 -0.00002 -0.00002 -3.13764 D32 -1.04017 0.00000 0.00000 -0.00003 -0.00003 -1.04020 D33 1.05219 0.00000 0.00000 -0.00002 -0.00002 1.05217 D34 1.01891 0.00000 0.00000 -0.00003 -0.00003 1.01889 D35 3.11636 -0.00000 0.00000 -0.00004 -0.00004 3.11633 D36 -1.07446 0.00000 0.00000 -0.00003 -0.00003 -1.07449 D37 -1.01351 -0.00000 0.00000 -0.00007 -0.00007 -1.01358 D38 1.08394 -0.00000 0.00000 -0.00008 -0.00008 1.08386 D39 -3.10688 -0.00000 0.00000 -0.00007 -0.00007 -3.10695 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000550 0.001800 YES RMS Displacement 0.000199 0.001200 YES Predicted change in Energy=-1.051907D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5252 -DE/DX = 0.0 ! ! R2 R(1,16) 1.0942 -DE/DX = 0.0 ! ! R3 R(1,17) 1.0926 -DE/DX = 0.0 ! ! R4 R(1,18) 1.0931 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5244 -DE/DX = 0.0 ! ! R6 R(2,13) 1.4364 -DE/DX = 0.0 ! ! R7 R(2,15) 1.1 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5302 -DE/DX = 0.0 ! ! R9 R(3,11) 1.0959 -DE/DX = 0.0 ! ! R10 R(3,12) 1.0962 -DE/DX = 0.0 ! ! R11 R(4,5) 1.5293 -DE/DX = 0.0 ! ! R12 R(4,9) 1.0924 -DE/DX = 0.0 ! ! R13 R(4,10) 1.0962 -DE/DX = 0.0 ! ! R14 R(5,6) 1.0926 -DE/DX = 0.0 ! ! R15 R(5,7) 1.0941 -DE/DX = 0.0 ! ! R16 R(5,8) 1.0937 -DE/DX = 0.0 ! ! R17 R(13,14) 0.9631 -DE/DX = 0.0 ! ! A1 A(2,1,16) 111.0321 -DE/DX = 0.0 ! ! A2 A(2,1,17) 110.4784 -DE/DX = 0.0 ! ! A3 A(2,1,18) 110.8899 -DE/DX = 0.0 ! ! A4 A(16,1,17) 108.1679 -DE/DX = 0.0 ! ! A5 A(16,1,18) 107.5676 -DE/DX = 0.0 ! ! A6 A(17,1,18) 108.5966 -DE/DX = 0.0 ! ! A7 A(1,2,3) 112.546 -DE/DX = 0.0 ! ! A8 A(1,2,13) 110.9694 -DE/DX = 0.0 ! ! A9 A(1,2,15) 108.9991 -DE/DX = 0.0 ! ! A10 A(3,2,13) 106.8954 -DE/DX = 0.0 ! ! A11 A(3,2,15) 108.542 -DE/DX = 0.0 ! ! A12 A(13,2,15) 108.7901 -DE/DX = 0.0 ! ! A13 A(2,3,4) 114.1689 -DE/DX = 0.0 ! ! A14 A(2,3,11) 108.2102 -DE/DX = 0.0 ! ! A15 A(2,3,12) 108.1416 -DE/DX = 0.0 ! ! A16 A(4,3,11) 109.5748 -DE/DX = 0.0 ! ! A17 A(4,3,12) 109.7542 -DE/DX = 0.0 ! ! A18 A(11,3,12) 106.713 -DE/DX = 0.0 ! ! A19 A(3,4,5) 112.8004 -DE/DX = 0.0 ! ! A20 A(3,4,9) 108.9997 -DE/DX = 0.0 ! ! A21 A(3,4,10) 109.1299 -DE/DX = 0.0 ! ! A22 A(5,4,9) 109.8919 -DE/DX = 0.0 ! ! A23 A(5,4,10) 109.4557 -DE/DX = 0.0 ! ! A24 A(9,4,10) 106.3548 -DE/DX = 0.0 ! ! A25 A(4,5,6) 111.3558 -DE/DX = 0.0 ! ! A26 A(4,5,7) 111.4117 -DE/DX = 0.0 ! ! A27 A(4,5,8) 111.1451 -DE/DX = 0.0 ! ! A28 A(6,5,7) 107.6306 -DE/DX = 0.0 ! ! A29 A(6,5,8) 107.589 -DE/DX = 0.0 ! ! A30 A(7,5,8) 107.5132 -DE/DX = 0.0 ! ! A31 A(2,13,14) 108.7539 -DE/DX = 0.0 ! ! D1 D(16,1,2,3) -178.898 -DE/DX = 0.0 ! ! D2 D(16,1,2,13) -59.1556 -DE/DX = 0.0 ! ! D3 D(16,1,2,15) 60.6315 -DE/DX = 0.0 ! ! D4 D(17,1,2,3) -58.8855 -DE/DX = 0.0 ! ! D5 D(17,1,2,13) 60.8569 -DE/DX = 0.0 ! ! D6 D(17,1,2,15) -179.3559 -DE/DX = 0.0 ! ! D7 D(18,1,2,3) 61.5721 -DE/DX = 0.0 ! ! D8 D(18,1,2,13) -178.6854 -DE/DX = 0.0 ! ! D9 D(18,1,2,15) -58.8983 -DE/DX = 0.0 ! ! D10 D(1,2,3,4) -175.3677 -DE/DX = 0.0 ! ! D11 D(1,2,3,11) -53.0763 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 62.161 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 62.5552 -DE/DX = 0.0 ! ! D14 D(13,2,3,11) -175.1535 -DE/DX = 0.0 ! ! D15 D(13,2,3,12) -59.9161 -DE/DX = 0.0 ! ! D16 D(15,2,3,4) -54.6346 -DE/DX = 0.0 ! ! D17 D(15,2,3,11) 67.6568 -DE/DX = 0.0 ! ! D18 D(15,2,3,12) -177.1059 -DE/DX = 0.0 ! ! D19 D(1,2,13,14) 57.3057 -DE/DX = 0.0 ! ! D20 D(3,2,13,14) -179.632 -DE/DX = 0.0 ! ! D21 D(15,2,13,14) -62.606 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) -179.6527 -DE/DX = 0.0 ! ! D23 D(2,3,4,9) -57.3024 -DE/DX = 0.0 ! ! D24 D(2,3,4,10) 58.4606 -DE/DX = 0.0 ! ! D25 D(11,3,4,5) 58.8057 -DE/DX = 0.0 ! ! D26 D(11,3,4,9) -178.844 -DE/DX = 0.0 ! ! D27 D(11,3,4,10) -63.081 -DE/DX = 0.0 ! ! D28 D(12,3,4,5) -58.0665 -DE/DX = 0.0 ! ! D29 D(12,3,4,9) 64.2839 -DE/DX = 0.0 ! ! D30 D(12,3,4,10) -179.9531 -DE/DX = 0.0 ! ! D31 D(3,4,5,6) -179.7724 -DE/DX = 0.0 ! ! D32 D(3,4,5,7) -59.5973 -DE/DX = 0.0 ! ! D33 D(3,4,5,8) 60.2859 -DE/DX = 0.0 ! ! D34 D(9,4,5,6) 58.3794 -DE/DX = 0.0 ! ! D35 D(9,4,5,7) 178.5545 -DE/DX = 0.0 ! ! D36 D(9,4,5,8) -61.5623 -DE/DX = 0.0 ! ! D37 D(10,4,5,6) -58.0697 -DE/DX = 0.0 ! ! D38 D(10,4,5,7) 62.1054 -DE/DX = 0.0 ! ! D39 D(10,4,5,8) -178.0114 -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 0.628840D+00 0.159835D+01 0.533153D+01 x -0.265604D+00 -0.675098D+00 -0.225188D+01 y -0.431921D+00 -0.109783D+01 -0.366198D+01 z -0.371940D+00 -0.945377D+00 -0.315344D+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 0.683472D+02 0.101280D+02 0.112689D+02 aniso 0.167308D+02 0.247925D+01 0.275854D+01 xx 0.705782D+02 0.104586D+02 0.116368D+02 yx -0.182450D+01 -0.270363D+00 -0.300819D+00 yy 0.613289D+02 0.908800D+01 0.101118D+02 zx 0.716254D+01 0.106138D+01 0.118094D+01 zy 0.316728D+00 0.469342D-01 0.522214D-01 zz 0.731344D+02 0.108374D+02 0.120582D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.03978627 0.00705689 0.07445042 6 -1.23593385 1.91783549 -1.72155224 6 0.68960759 3.12621015 -3.49099736 6 -0.39665465 5.20727131 -5.17938227 6 1.58007128 6.36670283 -6.94010043 1 0.75956033 7.85045632 -8.11831240 1 3.14115065 7.20472005 -5.87454047 1 2.38322040 4.94009670 -8.20153208 1 -1.95427340 4.42865220 -6.28796685 1 -1.21391082 6.69126264 -3.98715083 1 2.22942403 3.89842644 -2.34159461 1 1.51409078 1.63150478 -4.66465698 8 -3.11316267 0.73697238 -3.28651667 1 -4.36562046 -0.03600490 -2.21579710 1 -2.14238035 3.41966007 -0.60612162 1 -1.46662075 -0.85717906 1.29616201 1 0.89410672 -1.49677872 -0.98823248 1 1.35700184 0.91693060 1.29421706 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.628840D+00 0.159835D+01 0.533153D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.628840D+00 0.159835D+01 0.533153D+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 0.683472D+02 0.101280D+02 0.112689D+02 aniso 0.167308D+02 0.247925D+01 0.275854D+01 xx 0.659940D+02 0.977930D+01 0.108809D+02 yx 0.314373D+01 0.465853D+00 0.518331D+00 yy 0.691611D+02 0.102486D+02 0.114031D+02 zx -0.190501D+01 -0.282293D+00 -0.314094D+00 zy -0.868965D+01 -0.128767D+01 -0.143273D+01 zz 0.698864D+02 0.103561D+02 0.115227D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-5\Freq\RB3LYP\6-311+G(2d,p)\C5H12O1\ESSELMAN\10-Sep -2025\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C5H12O 2-pentanol\\0,1\C,-0.0346535423,-0.0258497131,-0. 0118448484\C,-0.0109312781,0.0309184535,1.5121443263\C,1.4058514753,0. 0384188454,2.0747945962\C,1.4735767192,-0.0179263553,3.602431964\C,2.9 077371822,-0.0003132791,4.1331213523\H,2.9286815471,-0.0453405899,5.22 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THE UNIVERSE IS NOT ONLY QUEERER THAN WE SUPPOSE, BUT QUEERER THAN WE CAN SUPPOSE ... -- J. B. S. HALDANE Job cpu time: 0 days 0 hours 24 minutes 39.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 33.5 seconds. File lengths (MBytes): RWF= 87 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Wed Sep 10 16:12:00 2025.