Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/417759/Gau-28164.inp" -scrdir="/scratch/webmo-13362/417759/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 28165. 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 30-Sep-2019 ****************************************** -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- C4H10O (S)-2-butanol -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 1 B1 H 2 B2 1 A1 C 1 B3 2 A2 3 D1 0 H 4 B4 1 A3 2 D2 0 H 4 B5 1 A4 2 D3 0 H 4 B6 1 A5 2 D4 0 C 1 B7 2 A6 3 D5 0 C 8 B8 1 A7 2 D6 0 H 9 B9 8 A8 1 D7 0 H 9 B10 8 A9 1 D8 0 H 9 B11 8 A10 1 D9 0 H 8 B12 1 A11 2 D10 0 H 8 B13 1 A12 2 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.54 B2 1.09 B3 1.54 B4 1.09 B5 1.09 B6 1.09 B7 1.54 B8 1.54 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 B14 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 D1 60. D2 180. D3 -60. D4 60. D5 180. D6 60. D7 180. D8 -60. D9 60. D10 180. D11 -60. D12 -60. 13 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(1,4) 1.54 estimate D2E/DX2 ! ! R3 R(1,8) 1.54 estimate D2E/DX2 ! ! R4 R(1,15) 1.09 estimate D2E/DX2 ! ! R5 R(2,3) 1.09 estimate D2E/DX2 ! ! R6 R(4,5) 1.09 estimate D2E/DX2 ! ! R7 R(4,6) 1.09 estimate D2E/DX2 ! ! R8 R(4,7) 1.09 estimate D2E/DX2 ! ! R9 R(8,9) 1.54 estimate D2E/DX2 ! ! R10 R(8,13) 1.09 estimate D2E/DX2 ! ! R11 R(8,14) 1.09 estimate D2E/DX2 ! ! R12 R(9,10) 1.09 estimate D2E/DX2 ! ! R13 R(9,11) 1.09 estimate D2E/DX2 ! ! R14 R(9,12) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,8) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,8) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(8,1,15) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A10 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A12 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A14 A(1,8,9) 109.4712 estimate D2E/DX2 ! ! A15 A(1,8,13) 109.4712 estimate D2E/DX2 ! ! A16 A(1,8,14) 109.4712 estimate D2E/DX2 ! ! A17 A(9,8,13) 109.4712 estimate D2E/DX2 ! ! A18 A(9,8,14) 109.4712 estimate D2E/DX2 ! ! A19 A(13,8,14) 109.4712 estimate D2E/DX2 ! ! A20 A(8,9,10) 109.4712 estimate D2E/DX2 ! ! A21 A(8,9,11) 109.4712 estimate D2E/DX2 ! ! A22 A(8,9,12) 109.4712 estimate D2E/DX2 ! ! A23 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A24 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A25 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 60.0 estimate D2E/DX2 ! ! D2 D(8,1,2,3) 180.0 estimate D2E/DX2 ! ! D3 D(15,1,2,3) -60.0 estimate D2E/DX2 ! ! D4 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D5 D(2,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(2,1,4,7) 60.0 estimate D2E/DX2 ! ! D7 D(8,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(8,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(8,1,4,7) -60.0 estimate D2E/DX2 ! ! D10 D(15,1,4,5) -60.0 estimate D2E/DX2 ! ! D11 D(15,1,4,6) 60.0 estimate D2E/DX2 ! ! D12 D(15,1,4,7) 180.0 estimate D2E/DX2 ! ! D13 D(2,1,8,9) 60.0 estimate D2E/DX2 ! ! D14 D(2,1,8,13) 180.0 estimate D2E/DX2 ! ! D15 D(2,1,8,14) -60.0 estimate D2E/DX2 ! ! D16 D(4,1,8,9) 180.0 estimate D2E/DX2 ! ! D17 D(4,1,8,13) -60.0 estimate D2E/DX2 ! ! D18 D(4,1,8,14) 60.0 estimate D2E/DX2 ! ! D19 D(15,1,8,9) -60.0 estimate D2E/DX2 ! ! D20 D(15,1,8,13) 60.0 estimate D2E/DX2 ! ! D21 D(15,1,8,14) 180.0 estimate D2E/DX2 ! ! D22 D(1,8,9,10) 180.0 estimate D2E/DX2 ! ! D23 D(1,8,9,11) -60.0 estimate D2E/DX2 ! ! D24 D(1,8,9,12) 60.0 estimate D2E/DX2 ! ! D25 D(13,8,9,10) 60.0 estimate D2E/DX2 ! ! D26 D(13,8,9,11) 180.0 estimate D2E/DX2 ! ! D27 D(13,8,9,12) -60.0 estimate D2E/DX2 ! ! D28 D(14,8,9,10) -60.0 estimate D2E/DX2 ! ! D29 D(14,8,9,11) 60.0 estimate D2E/DX2 ! ! D30 D(14,8,9,12) -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= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 8 0 0.000000 0.000000 1.540000 3 1 0 1.027662 0.000000 1.903333 4 6 0 0.725963 -1.257405 -0.513333 5 1 0 0.725963 -1.257405 -1.603333 6 1 0 1.753625 -1.257405 -0.150000 7 1 0 0.212132 -2.147386 -0.150000 8 6 0 -1.451926 -0.000000 -0.513333 9 6 0 -2.177889 1.257405 0.000000 10 1 0 -3.205551 1.257405 -0.363333 11 1 0 -2.177889 1.257405 1.090000 12 1 0 -1.664058 2.147386 -0.363333 13 1 0 -1.451926 -0.000000 -1.603333 14 1 0 -1.965757 -0.889981 -0.150000 15 1 0 0.513831 0.889981 -0.363333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.540000 0.000000 3 H 2.163046 1.090000 0.000000 4 C 1.540000 2.514809 2.740870 0.000000 5 H 2.163046 3.462461 3.737486 1.090000 0.000000 6 H 2.163046 2.740870 2.514809 1.090000 1.779963 7 H 2.163046 2.740870 3.080996 1.090000 1.779963 8 C 1.540000 2.514809 3.462461 2.514809 2.740870 9 C 2.514809 2.948875 3.934374 3.875582 4.162607 10 H 3.462461 3.934374 4.963762 4.669429 4.828941 11 H 2.740870 2.554754 3.538097 4.162607 4.691553 12 H 2.740870 3.317082 4.122426 4.162607 4.340783 13 H 2.163046 3.462461 4.294772 2.740870 2.514809 14 H 2.163046 2.740870 3.737486 2.740870 3.080995 15 H 1.090000 2.163046 2.488748 2.163046 2.488748 6 7 8 9 10 6 H 0.000000 7 H 1.779963 0.000000 8 C 3.462461 2.740870 0.000000 9 C 4.669429 4.162607 1.540000 0.000000 10 H 5.564459 4.828941 2.163046 1.090000 0.000000 11 H 4.828941 4.340783 2.163046 1.090000 1.779963 12 H 4.828941 4.691553 2.163046 1.090000 1.779963 13 H 3.737486 3.080996 1.090000 2.163046 2.488748 14 H 3.737486 2.514809 1.090000 2.163046 2.488748 15 H 2.488748 3.059760 2.163046 2.740870 3.737486 11 12 13 14 15 11 H 0.000000 12 H 1.779963 0.000000 13 H 3.059760 2.488748 0.000000 14 H 2.488748 3.059760 1.779963 0.000000 15 H 3.080996 2.514809 2.488748 3.059760 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.456447 0.003679 0.346213 2 8 0 -0.520029 1.434589 -0.219522 3 1 0 -1.375782 1.956778 0.208387 4 6 0 -1.750378 -0.749155 -0.015148 5 1 0 -1.705375 -1.761942 0.385274 6 1 0 -2.606131 -0.226966 0.412760 7 1 0 -1.855463 -0.791409 -1.099248 8 6 0 0.752598 -0.734092 -0.258355 9 6 0 2.046529 0.018742 0.103006 10 1 0 2.902282 -0.503447 -0.324903 11 1 0 2.001526 1.031529 -0.297417 12 1 0 2.151614 0.060996 1.187105 13 1 0 0.797601 -1.746879 0.142067 14 1 0 0.647513 -0.776346 -1.342455 15 1 0 -0.351363 0.045933 1.430312 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3321089 3.5000274 2.6195769 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 190.1705142199 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.96D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11319358. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.648153647 A.U. after 13 cycles NFock= 13 Conv=0.15D-08 -V/T= 2.0107 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.14269 -10.23543 -10.17920 -10.17445 -10.16280 Alpha occ. eigenvalues -- -0.95675 -0.78082 -0.72006 -0.62560 -0.56846 Alpha occ. eigenvalues -- -0.48924 -0.43480 -0.42341 -0.41706 -0.40009 Alpha occ. eigenvalues -- -0.37158 -0.34582 -0.34211 -0.32970 -0.30583 Alpha occ. eigenvalues -- -0.25740 Alpha virt. eigenvalues -- 0.04554 0.10864 0.12051 0.13819 0.13888 Alpha virt. eigenvalues -- 0.17608 0.18287 0.18478 0.19418 0.19936 Alpha virt. eigenvalues -- 0.21491 0.24584 0.24988 0.25456 0.50107 Alpha virt. eigenvalues -- 0.51778 0.55063 0.56155 0.57746 0.60109 Alpha virt. eigenvalues -- 0.63678 0.64551 0.68581 0.75718 0.77509 Alpha virt. eigenvalues -- 0.79039 0.85369 0.85533 0.88582 0.90546 Alpha virt. eigenvalues -- 0.92254 0.92890 0.93579 0.95112 0.96933 Alpha virt. eigenvalues -- 0.97853 1.00022 1.05043 1.06099 1.21401 Alpha virt. eigenvalues -- 1.31554 1.40091 1.40906 1.48694 1.55985 Alpha virt. eigenvalues -- 1.62936 1.71192 1.75076 1.79514 1.83983 Alpha virt. eigenvalues -- 1.88325 1.89459 1.94339 2.00649 2.01333 Alpha virt. eigenvalues -- 2.03048 2.16029 2.19849 2.21762 2.25039 Alpha virt. eigenvalues -- 2.28774 2.31464 2.35083 2.42200 2.50055 Alpha virt. eigenvalues -- 2.52302 2.63460 2.76404 2.84866 3.68151 Alpha virt. eigenvalues -- 4.16192 4.25744 4.38323 4.54147 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.740934 0.215255 -0.014786 0.362461 -0.025130 -0.028808 2 O 0.215255 8.306130 0.206421 -0.039194 0.003290 -0.001250 3 H -0.014786 0.206421 0.449518 -0.003574 -0.000035 0.004583 4 C 0.362461 -0.039194 -0.003574 5.169124 0.343579 0.363009 5 H -0.025130 0.003290 -0.000035 0.343579 0.589716 -0.027503 6 H -0.028808 -0.001250 0.004583 0.363009 -0.027503 0.587332 7 H -0.028644 0.001665 -0.000495 0.370271 -0.026864 -0.030136 8 C 0.385283 -0.037728 0.004879 -0.051817 -0.002164 0.005348 9 C -0.042433 -0.002994 0.000128 0.005594 -0.000137 -0.000206 10 H 0.004833 0.000130 0.000002 -0.000162 -0.000007 0.000003 11 H -0.008421 0.010352 -0.000426 0.000329 -0.000017 -0.000001 12 H -0.005221 -0.000318 -0.000036 0.000028 0.000004 0.000002 13 H -0.033330 0.002267 -0.000164 -0.002682 0.002857 -0.000015 14 H -0.032025 0.000809 -0.000114 -0.008031 0.000330 -0.000043 15 H 0.365752 -0.032879 -0.003580 -0.060082 0.001269 -0.004143 7 8 9 10 11 12 1 C -0.028644 0.385283 -0.042433 0.004833 -0.008421 -0.005221 2 O 0.001665 -0.037728 -0.002994 0.000130 0.010352 -0.000318 3 H -0.000495 0.004879 0.000128 0.000002 -0.000426 -0.000036 4 C 0.370271 -0.051817 0.005594 -0.000162 0.000329 0.000028 5 H -0.026864 -0.002164 -0.000137 -0.000007 -0.000017 0.000004 6 H -0.030136 0.005348 -0.000206 0.000003 -0.000001 0.000002 7 H 0.552771 -0.008727 -0.000001 -0.000001 0.000012 0.000011 8 C -0.008727 5.011133 0.368282 -0.031740 -0.033058 -0.037342 9 C -0.000001 0.368282 5.068631 0.369895 0.382684 0.377828 10 H -0.000001 -0.031740 0.369895 0.587216 -0.028733 -0.030855 11 H 0.000012 -0.033058 0.382684 -0.028733 0.529032 -0.028207 12 H 0.000011 -0.037342 0.377828 -0.030855 -0.028207 0.581593 13 H 0.000069 0.370947 -0.037713 -0.003093 0.004855 -0.004199 14 H 0.005834 0.368101 -0.037460 -0.002889 -0.003699 0.005258 15 H 0.005971 -0.053534 -0.006295 -0.000073 0.000090 0.005875 13 14 15 1 C -0.033330 -0.032025 0.365752 2 O 0.002267 0.000809 -0.032879 3 H -0.000164 -0.000114 -0.003580 4 C -0.002682 -0.008031 -0.060082 5 H 0.002857 0.000330 0.001269 6 H -0.000015 -0.000043 -0.004143 7 H 0.000069 0.005834 0.005971 8 C 0.370947 0.368101 -0.053534 9 C -0.037713 -0.037460 -0.006295 10 H -0.003093 -0.002889 -0.000073 11 H 0.004855 -0.003699 0.000090 12 H -0.004199 0.005258 0.005875 13 H 0.598042 -0.033595 -0.001134 14 H -0.033595 0.585316 0.006446 15 H -0.001134 0.006446 0.653615 Mulliken charges: 1 1 C 0.144279 2 O -0.631957 3 H 0.357679 4 C -0.448852 5 H 0.140813 6 H 0.131828 7 H 0.158264 8 C -0.257862 9 C -0.445804 10 H 0.135474 11 H 0.175209 12 H 0.135578 13 H 0.136888 14 H 0.145762 15 H 0.122701 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.266980 2 O -0.274278 4 C -0.017947 8 C 0.024788 9 C 0.000457 Electronic spatial extent (au): = 528.7084 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.0455 Y= -0.7779 Z= 1.0162 Tot= 1.6525 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4752 YY= -32.6651 ZZ= -32.8221 XY= -2.6662 XZ= -1.2281 YZ= 1.4995 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.8456 YY= -0.3443 ZZ= -0.5013 XY= -2.6662 XZ= -1.2281 YZ= 1.4995 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.1958 YYY= 8.6567 ZZZ= -0.5947 XYY= -6.2989 XXY= 7.3667 XXZ= 0.2447 XZZ= -0.7310 YZZ= 1.2471 YYZ= 2.7319 XYZ= -1.8350 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -445.2573 YYYY= -173.1627 ZZZZ= -68.6784 XXXY= -17.8109 XXXZ= -5.0366 YYYX= -17.7856 YYYZ= 1.0614 ZZZX= 1.4071 ZZZY= 0.7109 XXYY= -94.4973 XXZZ= -84.8727 YYZZ= -44.1810 XXYZ= 2.1818 YYXZ= -3.7741 ZZXY= -1.2002 N-N= 1.901705142199D+02 E-N=-9.237273647092D+02 KE= 2.311728345020D+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 0.005202939 -0.024800792 0.026506890 2 8 0.056587695 0.001590013 -0.017495052 3 1 -0.069359136 0.000202086 -0.033655312 4 6 -0.003167920 0.013639215 0.009489690 5 1 0.002119288 -0.001914411 -0.003967218 6 1 0.005025212 -0.003666690 -0.001061182 7 1 0.000177958 -0.003245395 0.000536471 8 6 0.006029811 0.019959850 0.025199105 9 6 -0.001081445 -0.011430459 -0.004724370 10 1 -0.004253115 0.004125108 0.000148034 11 1 -0.000529404 0.002402771 0.001540929 12 1 -0.000741302 0.005247903 0.000187160 13 1 0.002671632 -0.003214173 -0.003804136 14 1 -0.000689269 -0.005036815 -0.001002575 15 1 0.002007057 0.006141790 0.002101566 ------------------------------------------------------------------- Cartesian Forces: Max 0.069359136 RMS 0.016706730 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076610892 RMS 0.012010610 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00237 0.00237 0.00237 0.03840 Eigenvalues --- 0.04510 0.04820 0.04896 0.05720 0.05720 Eigenvalues --- 0.05720 0.05720 0.06674 0.07655 0.11701 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16074 0.19545 0.21948 Eigenvalues --- 0.28519 0.28519 0.28519 0.28519 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 RFO step: Lambda=-3.11387580D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.969 Iteration 1 RMS(Cart)= 0.06718584 RMS(Int)= 0.00132661 Iteration 2 RMS(Cart)= 0.00138697 RMS(Int)= 0.00043305 Iteration 3 RMS(Cart)= 0.00000522 RMS(Int)= 0.00043303 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043303 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.05115 0.00000 -0.15664 -0.15664 2.75354 R2 2.91018 -0.00364 0.00000 -0.01114 -0.01114 2.89904 R3 2.91018 -0.00717 0.00000 -0.02197 -0.02197 2.88821 R4 2.05980 0.00526 0.00000 0.01344 0.01344 2.07324 R5 2.05980 -0.07661 0.00000 -0.19567 -0.19567 1.86413 R6 2.05980 0.00397 0.00000 0.01013 0.01013 2.06993 R7 2.05980 0.00438 0.00000 0.01120 0.01120 2.07100 R8 2.05980 0.00274 0.00000 0.00701 0.00701 2.06681 R9 2.91018 0.00245 0.00000 0.00749 0.00749 2.91767 R10 2.05980 0.00380 0.00000 0.00972 0.00972 2.06952 R11 2.05980 0.00410 0.00000 0.01048 0.01048 2.07028 R12 2.05980 0.00396 0.00000 0.01012 0.01012 2.06992 R13 2.05980 0.00154 0.00000 0.00394 0.00394 2.06374 R14 2.05980 0.00387 0.00000 0.00989 0.00989 2.06969 A1 1.91063 0.00069 0.00000 0.00546 0.00687 1.91751 A2 1.91063 -0.01205 0.00000 -0.06455 -0.06486 1.84577 A3 1.91063 0.00205 0.00000 -0.01225 -0.01298 1.89765 A4 1.91063 0.01343 0.00000 0.06278 0.06255 1.97318 A5 1.91063 -0.00310 0.00000 0.00792 0.00719 1.91782 A6 1.91063 -0.00101 0.00000 0.00065 -0.00114 1.90949 A7 1.91063 -0.01774 0.00000 -0.08989 -0.08989 1.82074 A8 1.91063 0.00260 0.00000 0.01299 0.01287 1.92350 A9 1.91063 0.00561 0.00000 0.02857 0.02841 1.93904 A10 1.91063 0.00103 0.00000 0.00526 0.00518 1.91581 A11 1.91063 -0.00413 0.00000 -0.02102 -0.02122 1.88941 A12 1.91063 -0.00187 0.00000 -0.00974 -0.00977 1.90086 A13 1.91063 -0.00324 0.00000 -0.01606 -0.01618 1.89445 A14 1.91063 0.01347 0.00000 0.05819 0.05806 1.96870 A15 1.91063 -0.00629 0.00000 -0.03392 -0.03457 1.87607 A16 1.91063 -0.00423 0.00000 -0.01673 -0.01758 1.89306 A17 1.91063 -0.00147 0.00000 0.00561 0.00617 1.91681 A18 1.91063 -0.00251 0.00000 0.00256 0.00260 1.91324 A19 1.91063 0.00104 0.00000 -0.01572 -0.01638 1.89425 A20 1.91063 0.00524 0.00000 0.02772 0.02748 1.93812 A21 1.91063 0.00172 0.00000 0.00861 0.00849 1.91912 A22 1.91063 0.00365 0.00000 0.01748 0.01732 1.92795 A23 1.91063 -0.00304 0.00000 -0.01335 -0.01354 1.89709 A24 1.91063 -0.00440 0.00000 -0.02205 -0.02232 1.88832 A25 1.91063 -0.00318 0.00000 -0.01840 -0.01844 1.89219 D1 1.04720 -0.00374 0.00000 -0.00793 -0.00801 1.03919 D2 3.14159 0.00575 0.00000 0.03277 0.03240 -3.10919 D3 -1.04720 -0.00162 0.00000 -0.01346 -0.01301 -1.06021 D4 3.14159 -0.00243 0.00000 -0.01122 -0.01106 3.13053 D5 -1.04720 -0.00246 0.00000 -0.01151 -0.01128 -1.05847 D6 1.04720 -0.00236 0.00000 -0.01047 -0.01023 1.03697 D7 1.04720 0.00369 0.00000 0.02605 0.02604 1.07323 D8 3.14159 0.00366 0.00000 0.02576 0.02582 -3.11577 D9 -1.04720 0.00376 0.00000 0.02681 0.02686 -1.02033 D10 -1.04720 -0.00139 0.00000 -0.01804 -0.01833 -1.06553 D11 1.04720 -0.00142 0.00000 -0.01833 -0.01855 1.02865 D12 3.14159 -0.00133 0.00000 -0.01728 -0.01750 3.12409 D13 1.04720 -0.00233 0.00000 -0.01562 -0.01481 1.03238 D14 3.14159 0.00027 0.00000 0.00611 0.00630 -3.13529 D15 -1.04720 -0.00491 0.00000 -0.04415 -0.04318 -1.09037 D16 3.14159 -0.00064 0.00000 -0.01002 -0.01043 3.13116 D17 -1.04720 0.00196 0.00000 0.01171 0.01068 -1.03652 D18 1.04720 -0.00322 0.00000 -0.03855 -0.03879 1.00841 D19 -1.04720 0.00316 0.00000 0.03851 0.03857 -1.00863 D20 1.04720 0.00576 0.00000 0.06025 0.05968 1.10688 D21 3.14159 0.00058 0.00000 0.00999 0.01021 -3.13138 D22 3.14159 -0.00072 0.00000 -0.00624 -0.00620 3.13540 D23 -1.04720 -0.00018 0.00000 -0.00034 -0.00028 -1.04747 D24 1.04720 -0.00078 0.00000 -0.00691 -0.00694 1.04026 D25 1.04720 -0.00037 0.00000 -0.00377 -0.00399 1.04320 D26 3.14159 0.00017 0.00000 0.00213 0.00193 -3.13967 D27 -1.04720 -0.00043 0.00000 -0.00444 -0.00474 -1.05194 D28 -1.04720 0.00081 0.00000 0.01047 0.01071 -1.03649 D29 1.04720 0.00134 0.00000 0.01637 0.01663 1.06383 D30 3.14159 0.00074 0.00000 0.00981 0.00996 -3.13163 Item Value Threshold Converged? Maximum Force 0.076611 0.000450 NO RMS Force 0.012011 0.000300 NO Maximum Displacement 0.337817 0.001800 NO RMS Displacement 0.066422 0.001200 NO Predicted change in Energy=-1.716419D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012937 -0.022897 -0.010424 2 8 0 -0.040540 -0.010424 1.445652 3 1 0 0.905660 -0.009088 1.724568 4 6 0 0.761599 -1.271591 -0.493898 5 1 0 0.795329 -1.292403 -1.588543 6 1 0 1.791111 -1.284405 -0.118407 7 1 0 0.250274 -2.170469 -0.137855 8 6 0 -1.440972 0.022360 -0.479495 9 6 0 -2.192888 1.273920 0.022544 10 1 0 -3.228293 1.280465 -0.334795 11 1 0 -2.199296 1.291911 1.114460 12 1 0 -1.701779 2.185005 -0.335611 13 1 0 -1.434154 0.007515 -1.574515 14 1 0 -1.949089 -0.880058 -0.122172 15 1 0 0.534282 0.880159 -0.351508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.457111 0.000000 3 H 1.951241 0.986454 0.000000 4 C 1.534106 2.448638 2.556611 0.000000 5 H 2.171231 3.398307 3.554684 1.095362 0.000000 6 H 2.182881 2.724749 2.409775 1.095926 1.775653 7 H 2.164401 2.694042 2.927408 1.093710 1.781174 8 C 1.528374 2.380857 3.219560 2.554572 2.821282 9 C 2.559001 2.882252 3.760850 3.933870 4.255709 10 H 3.508495 3.872745 4.795153 4.738939 4.937719 11 H 2.808569 2.542832 3.421343 4.233824 4.790896 12 H 2.814397 3.279104 3.982101 4.247511 4.460690 13 H 2.131051 3.326243 4.044621 2.761373 2.580810 14 H 2.144006 2.618568 3.509791 2.763930 3.138806 15 H 1.097110 2.086467 2.288837 2.168404 2.513648 6 7 8 9 10 6 H 0.000000 7 H 1.777545 0.000000 8 C 3.504909 2.790256 0.000000 9 C 4.736786 4.225941 1.543964 0.000000 10 H 5.640904 4.903892 2.190498 1.095353 0.000000 11 H 4.907211 4.422303 2.174284 1.092083 1.777444 12 H 4.927907 4.777004 2.183061 1.095235 1.774384 13 H 3.767180 3.105625 1.095142 2.174870 2.525122 14 H 3.761996 2.550020 1.095546 2.172557 2.519807 15 H 2.513821 3.071260 2.157274 2.780723 3.783847 11 12 13 14 15 11 H 0.000000 12 H 1.774217 0.000000 13 H 3.076638 2.519517 0.000000 14 H 2.511834 3.082423 1.778270 0.000000 15 H 3.129066 2.588986 2.476287 3.052555 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480335 0.015532 0.338617 2 8 0 -0.438543 1.361615 -0.217700 3 1 0 -1.206911 1.820887 0.196754 4 6 0 -1.814974 -0.653343 -0.014691 5 1 0 -1.847831 -1.670118 0.391397 6 1 0 -2.659779 -0.090996 0.398979 7 1 0 -1.928169 -0.701847 -1.101445 8 6 0 0.728238 -0.713524 -0.247691 9 6 0 2.067078 -0.027211 0.099158 10 1 0 2.912886 -0.575822 -0.329134 11 1 0 2.076141 0.991937 -0.293141 12 1 0 2.203823 0.018754 1.184850 13 1 0 0.720702 -1.734521 0.148344 14 1 0 0.610362 -0.761231 -1.335832 15 1 0 -0.372915 0.081318 1.428471 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0929170 3.4227329 2.6588872 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.5998331484 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.83D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/417759/Gau-28165.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999834 0.001572 0.000591 0.018123 Ang= 2.09 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11319358. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.666012625 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0098 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 -0.005086545 -0.006831288 0.015693794 2 8 0.019730338 0.000252088 -0.008585000 3 1 -0.014944781 0.000025824 0.000443978 4 6 -0.004241347 0.005639653 -0.000954117 5 1 0.001371867 -0.001420611 -0.000799028 6 1 0.000932104 -0.000219086 -0.000193179 7 1 0.000144810 -0.001120762 0.000111337 8 6 0.000754467 0.008575901 0.001679487 9 6 0.003122291 -0.006458873 -0.002341461 10 1 0.000005486 0.000129606 -0.000234293 11 1 -0.000221797 0.000995221 0.000498442 12 1 -0.000309227 0.001494520 0.000168554 13 1 -0.002289140 -0.001944968 -0.001947413 14 1 -0.000187232 -0.001644504 -0.001246895 15 1 0.001218706 0.002527279 -0.002294206 ------------------------------------------------------------------- Cartesian Forces: Max 0.019730338 RMS 0.005229755 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014209169 RMS 0.002532128 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.79D-02 DEPred=-1.72D-02 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 5.0454D-01 9.6882D-01 Trust test= 1.04D+00 RLast= 3.23D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00237 0.03499 Eigenvalues --- 0.04192 0.04777 0.04797 0.05480 0.05502 Eigenvalues --- 0.05583 0.05608 0.07267 0.08258 0.12141 Eigenvalues --- 0.15712 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16440 0.17100 0.20042 0.22344 Eigenvalues --- 0.26688 0.28519 0.28519 0.29573 0.32478 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.35059 RFO step: Lambda=-2.13676543D-03 EMin= 2.30021500D-03 Quartic linear search produced a step of 0.09024. Iteration 1 RMS(Cart)= 0.02910374 RMS(Int)= 0.00047245 Iteration 2 RMS(Cart)= 0.00071339 RMS(Int)= 0.00011794 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00011794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75354 -0.00831 -0.01413 -0.02440 -0.03854 2.71500 R2 2.89904 -0.00264 -0.00101 -0.00951 -0.01051 2.88853 R3 2.88821 0.00025 -0.00198 0.00195 -0.00003 2.88818 R4 2.07324 0.00337 0.00121 0.00997 0.01118 2.08442 R5 1.86413 -0.01421 -0.01766 -0.03655 -0.05421 1.80992 R6 2.06993 0.00087 0.00091 0.00230 0.00322 2.07315 R7 2.07100 0.00081 0.00101 0.00209 0.00310 2.07410 R8 2.06681 0.00089 0.00063 0.00249 0.00313 2.06994 R9 2.91767 -0.00500 0.00068 -0.01930 -0.01862 2.89905 R10 2.06952 0.00196 0.00088 0.00572 0.00659 2.07611 R11 2.07028 0.00103 0.00095 0.00281 0.00376 2.07404 R12 2.06992 0.00007 0.00091 -0.00017 0.00074 2.07066 R13 2.06374 0.00052 0.00036 0.00145 0.00181 2.06554 R14 2.06969 0.00105 0.00089 0.00288 0.00377 2.07346 A1 1.91751 0.00034 0.00062 0.01247 0.01321 1.93072 A2 1.84577 0.00209 -0.00585 0.02951 0.02363 1.86941 A3 1.89765 -0.00028 -0.00117 0.01140 0.01039 1.90805 A4 1.97318 -0.00172 0.00564 -0.01326 -0.00804 1.96515 A5 1.91782 0.00009 0.00065 -0.01926 -0.01901 1.89881 A6 1.90949 -0.00043 -0.00010 -0.01816 -0.01881 1.89068 A7 1.82074 0.00867 -0.00811 0.06479 0.05668 1.87742 A8 1.92350 0.00257 0.00116 0.01764 0.01874 1.94224 A9 1.93904 -0.00011 0.00256 -0.00479 -0.00223 1.93681 A10 1.91581 0.00056 0.00047 0.00409 0.00450 1.92031 A11 1.88941 -0.00144 -0.00192 -0.00953 -0.01145 1.87796 A12 1.90086 -0.00118 -0.00088 -0.00320 -0.00420 1.89666 A13 1.89445 -0.00050 -0.00146 -0.00472 -0.00619 1.88827 A14 1.96870 0.00056 0.00524 0.00420 0.00934 1.97804 A15 1.87607 0.00125 -0.00312 0.02118 0.01794 1.89401 A16 1.89306 -0.00081 -0.00159 -0.00680 -0.00843 1.88462 A17 1.91681 -0.00067 0.00056 -0.00188 -0.00149 1.91532 A18 1.91324 0.00072 0.00023 0.00251 0.00276 1.91600 A19 1.89425 -0.00113 -0.00148 -0.02010 -0.02159 1.87267 A20 1.93812 -0.00051 0.00248 -0.00632 -0.00385 1.93427 A21 1.91912 0.00120 0.00077 0.00846 0.00919 1.92831 A22 1.92795 0.00138 0.00156 0.00800 0.00953 1.93748 A23 1.89709 -0.00033 -0.00122 -0.00115 -0.00238 1.89471 A24 1.88832 -0.00065 -0.00201 -0.00461 -0.00663 1.88168 A25 1.89219 -0.00118 -0.00166 -0.00471 -0.00644 1.88575 D1 1.03919 0.00025 -0.00072 -0.01374 -0.01462 1.02457 D2 -3.10919 -0.00036 0.00292 -0.00480 -0.00181 -3.11101 D3 -1.06021 0.00011 -0.00117 -0.00476 -0.00584 -1.06604 D4 3.13053 0.00084 -0.00100 0.01312 0.01219 -3.14046 D5 -1.05847 0.00066 -0.00102 0.00970 0.00872 -1.04975 D6 1.03697 0.00033 -0.00092 0.00343 0.00251 1.03948 D7 1.07323 -0.00093 0.00235 -0.02399 -0.02153 1.05171 D8 -3.11577 -0.00112 0.00233 -0.02741 -0.02499 -3.14077 D9 -1.02033 -0.00144 0.00242 -0.03368 -0.03120 -1.05154 D10 -1.06553 0.00076 -0.00165 0.02295 0.02121 -1.04431 D11 1.02865 0.00057 -0.00167 0.01953 0.01775 1.04640 D12 3.12409 0.00025 -0.00158 0.01326 0.01154 3.13563 D13 1.03238 0.00021 -0.00134 0.03043 0.02905 1.06144 D14 -3.13529 0.00059 0.00057 0.04516 0.04578 -3.08952 D15 -1.09037 -0.00050 -0.00390 0.02928 0.02542 -1.06495 D16 3.13116 0.00102 -0.00094 0.05754 0.05642 -3.09560 D17 -1.03652 0.00139 0.00096 0.07227 0.07315 -0.96337 D18 1.00841 0.00030 -0.00350 0.05639 0.05279 1.06119 D19 -1.00863 -0.00037 0.00348 0.01020 0.01373 -0.99490 D20 1.10688 -0.00000 0.00539 0.02492 0.03045 1.13733 D21 -3.13138 -0.00108 0.00092 0.00905 0.01010 -3.12129 D22 3.13540 0.00047 -0.00056 0.00932 0.00875 -3.13904 D23 -1.04747 0.00053 -0.00002 0.00936 0.00931 -1.03816 D24 1.04026 0.00070 -0.00063 0.01395 0.01332 1.05358 D25 1.04320 -0.00103 -0.00036 -0.01901 -0.01938 1.02382 D26 -3.13967 -0.00097 0.00017 -0.01897 -0.01882 3.12470 D27 -1.05194 -0.00079 -0.00043 -0.01438 -0.01481 -1.06674 D28 -1.03649 0.00032 0.00097 0.00522 0.00621 -1.03028 D29 1.06383 0.00038 0.00150 0.00527 0.00678 1.07060 D30 -3.13163 0.00055 0.00090 0.00985 0.01079 -3.12084 Item Value Threshold Converged? Maximum Force 0.014209 0.000450 NO RMS Force 0.002532 0.000300 NO Maximum Displacement 0.076829 0.001800 NO RMS Displacement 0.028975 0.001200 NO Predicted change in Energy=-1.262419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.010986 -0.031440 0.019375 2 8 0 -0.017283 -0.034354 1.455810 3 1 0 0.889934 -0.040051 1.762805 4 6 0 0.757780 -1.256920 -0.506875 5 1 0 0.786859 -1.264939 -1.603525 6 1 0 1.794700 -1.269400 -0.147305 7 1 0 0.265387 -2.172747 -0.162442 8 6 0 -1.439653 0.022315 -0.458786 9 6 0 -2.186769 1.278685 0.006877 10 1 0 -3.220754 1.273901 -0.355763 11 1 0 -2.201197 1.332567 1.098492 12 1 0 -1.702428 2.187445 -0.371913 13 1 0 -1.447445 -0.028656 -1.556206 14 1 0 -1.952425 -0.873960 -0.086853 15 1 0 0.526490 0.877554 -0.333691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.436717 0.000000 3 H 1.952478 0.957769 0.000000 4 C 1.528542 2.438755 2.578697 0.000000 5 H 2.181124 3.394189 3.583734 1.097065 0.000000 6 H 2.177604 2.716358 2.445081 1.097565 1.770971 7 H 2.164018 2.696548 2.940243 1.095364 1.781226 8 C 1.528359 2.385797 3.219678 2.543122 2.815103 9 C 2.558654 2.920641 3.780006 3.919643 4.231534 10 H 3.505537 3.905836 4.807552 4.717693 4.905464 11 H 2.814030 2.601082 3.446807 4.247140 4.793372 12 H 2.830609 3.334168 4.029777 4.234914 4.430843 13 H 2.146971 3.334312 4.059471 2.733633 2.553968 14 H 2.139184 2.613335 3.492226 2.769168 3.155446 15 H 1.103027 2.080764 2.317193 2.153942 2.504106 6 7 8 9 10 6 H 0.000000 7 H 1.776250 0.000000 8 C 3.496653 2.795225 0.000000 9 C 4.729546 4.237231 1.534109 0.000000 10 H 5.627310 4.906112 2.179313 1.095745 0.000000 11 H 4.928431 4.467799 2.172977 1.093039 1.777019 12 H 4.922411 4.788262 2.182748 1.097230 1.772043 13 H 3.746459 3.077905 1.098631 2.167711 2.506460 14 H 3.768418 2.571236 1.097533 2.167390 2.508840 15 H 2.500501 3.066241 2.147743 2.763814 3.768212 11 12 13 14 15 11 H 0.000000 12 H 1.772478 0.000000 13 H 3.077092 2.525603 0.000000 14 H 2.517080 3.084795 1.768769 0.000000 15 H 3.114235 2.585605 2.492425 3.045283 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478686 0.029073 0.322756 2 8 0 -0.479687 1.362106 -0.213133 3 1 0 -1.224339 1.827064 0.169788 4 6 0 -1.792032 -0.682525 -0.001574 5 1 0 -1.803331 -1.701829 0.403942 6 1 0 -2.646762 -0.144793 0.428460 7 1 0 -1.932060 -0.735253 -1.086670 8 6 0 0.737870 -0.689074 -0.260459 9 6 0 2.070443 -0.024729 0.108842 10 1 0 2.912764 -0.569944 -0.331491 11 1 0 2.096691 1.006615 -0.252233 12 1 0 2.213417 -0.007772 1.196585 13 1 0 0.731452 -1.729373 0.092709 14 1 0 0.625373 -0.714316 -1.351919 15 1 0 -0.361276 0.076286 1.418500 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0745312 3.4260745 2.6573838 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.9696655995 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.82D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/417759/Gau-28165.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999978 -0.002778 -0.000935 -0.005894 Ang= -0.75 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11319358. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.666964789 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0095 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 0.001082923 0.000044238 0.002128374 2 8 -0.012081953 0.000083673 -0.006623200 3 1 0.011021809 0.000039992 0.003697549 4 6 -0.000392208 -0.000152783 -0.000607850 5 1 0.000072784 -0.000075992 0.000445360 6 1 0.000134707 -0.000240551 0.000040248 7 1 0.000224302 -0.000537329 -0.000134779 8 6 -0.000671054 0.002107247 0.001343312 9 6 0.000661048 -0.001598911 -0.000692174 10 1 -0.000097134 0.000293752 0.000246232 11 1 -0.000140412 0.000379944 0.000279108 12 1 -0.000144366 0.000114365 0.000124345 13 1 0.000412647 -0.000775469 0.000515739 14 1 -0.000414765 -0.000593497 -0.000506030 15 1 0.000331672 0.000911322 -0.000256232 ------------------------------------------------------------------- Cartesian Forces: Max 0.012081953 RMS 0.002770224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011625159 RMS 0.001491269 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -9.52D-04 DEPred=-1.26D-03 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 1.81D-01 DXNew= 8.4853D-01 5.4333D-01 Trust test= 7.54D-01 RLast= 1.81D-01 DXMaxT set to 5.43D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00237 0.00237 0.00242 0.03404 Eigenvalues --- 0.04250 0.04629 0.04770 0.05428 0.05466 Eigenvalues --- 0.05494 0.05528 0.07085 0.08388 0.12303 Eigenvalues --- 0.14819 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16024 0.16355 0.17318 0.20119 0.22233 Eigenvalues --- 0.25379 0.28519 0.28554 0.29363 0.34510 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34858 0.49229 RFO step: Lambda=-2.75613805D-04 EMin= 2.30093525D-03 Quartic linear search produced a step of -0.17988. Iteration 1 RMS(Cart)= 0.01110444 RMS(Int)= 0.00009528 Iteration 2 RMS(Cart)= 0.00009942 RMS(Int)= 0.00001932 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001932 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.71500 -0.00290 0.00693 -0.01798 -0.01105 2.70395 R2 2.88853 0.00092 0.00189 0.00003 0.00192 2.89045 R3 2.88818 -0.00004 0.00001 -0.00022 -0.00021 2.88797 R4 2.08442 0.00099 -0.00201 0.00495 0.00294 2.08736 R5 1.80992 0.01163 0.00975 0.01334 0.02309 1.83301 R6 2.07315 -0.00044 -0.00058 -0.00023 -0.00081 2.07235 R7 2.07410 0.00014 -0.00056 0.00109 0.00054 2.07463 R8 2.06994 0.00031 -0.00056 0.00146 0.00090 2.07084 R9 2.89905 -0.00081 0.00335 -0.00665 -0.00330 2.89574 R10 2.07611 -0.00048 -0.00119 0.00048 -0.00071 2.07540 R11 2.07404 0.00051 -0.00068 0.00208 0.00141 2.07545 R12 2.07066 0.00001 -0.00013 0.00023 0.00009 2.07075 R13 2.06554 0.00030 -0.00033 0.00113 0.00080 2.06635 R14 2.07346 -0.00001 -0.00068 0.00089 0.00021 2.07368 A1 1.93072 0.00070 -0.00238 0.00488 0.00249 1.93321 A2 1.86941 -0.00118 -0.00425 -0.00343 -0.00769 1.86172 A3 1.90805 0.00014 -0.00187 0.00270 0.00078 1.90882 A4 1.96515 0.00019 0.00145 -0.00148 0.00004 1.96518 A5 1.89881 -0.00007 0.00342 -0.00009 0.00339 1.90220 A6 1.89068 0.00022 0.00338 -0.00261 0.00084 1.89152 A7 1.87742 -0.00006 -0.01020 0.01230 0.00211 1.87953 A8 1.94224 -0.00000 -0.00337 0.00457 0.00121 1.94345 A9 1.93681 0.00015 0.00040 0.00029 0.00069 1.93750 A10 1.92031 0.00068 -0.00081 0.00476 0.00396 1.92427 A11 1.87796 -0.00013 0.00206 -0.00409 -0.00203 1.87593 A12 1.89666 -0.00032 0.00076 -0.00231 -0.00154 1.89513 A13 1.88827 -0.00042 0.00111 -0.00369 -0.00258 1.88569 A14 1.97804 0.00010 -0.00168 0.00451 0.00284 1.98088 A15 1.89401 -0.00055 -0.00323 -0.00018 -0.00341 1.89060 A16 1.88462 0.00022 0.00152 -0.00014 0.00136 1.88598 A17 1.91532 0.00058 0.00027 0.00440 0.00471 1.92003 A18 1.91600 -0.00006 -0.00050 0.00228 0.00178 1.91778 A19 1.87267 -0.00032 0.00388 -0.01193 -0.00806 1.86460 A20 1.93427 0.00044 0.00069 0.00180 0.00249 1.93676 A21 1.92831 0.00040 -0.00165 0.00423 0.00258 1.93089 A22 1.93748 0.00014 -0.00171 0.00297 0.00126 1.93874 A23 1.89471 -0.00041 0.00043 -0.00242 -0.00200 1.89272 A24 1.88168 -0.00028 0.00119 -0.00310 -0.00191 1.87977 A25 1.88575 -0.00033 0.00116 -0.00390 -0.00273 1.88302 D1 1.02457 0.00024 0.00263 0.02030 0.02295 1.04752 D2 -3.11101 0.00013 0.00033 0.01923 0.01954 -3.09147 D3 -1.06604 -0.00019 0.00105 0.01567 0.01671 -1.04934 D4 -3.14046 -0.00041 -0.00219 0.00650 0.00429 -3.13617 D5 -1.04975 -0.00048 -0.00157 0.00457 0.00299 -1.04676 D6 1.03948 -0.00047 -0.00045 0.00324 0.00279 1.04226 D7 1.05171 0.00048 0.00387 0.00848 0.01234 1.06404 D8 -3.14077 0.00042 0.00450 0.00655 0.01104 -3.12973 D9 -1.05154 0.00043 0.00561 0.00522 0.01083 -1.04071 D10 -1.04431 0.00014 -0.00382 0.01275 0.00895 -1.03536 D11 1.04640 0.00007 -0.00319 0.01082 0.00765 1.05405 D12 3.13563 0.00008 -0.00208 0.00949 0.00744 -3.14011 D13 1.06144 -0.00028 -0.00523 0.01967 0.01446 1.07590 D14 -3.08952 0.00013 -0.00823 0.02817 0.01992 -3.06960 D15 -1.06495 -0.00041 -0.00457 0.01394 0.00938 -1.05558 D16 -3.09560 -0.00010 -0.01015 0.02250 0.01238 -3.08322 D17 -0.96337 0.00031 -0.01316 0.03100 0.01784 -0.94553 D18 1.06119 -0.00023 -0.00950 0.01677 0.00730 1.06849 D19 -0.99490 0.00008 -0.00247 0.01970 0.01722 -0.97767 D20 1.13733 0.00049 -0.00548 0.02820 0.02268 1.16001 D21 -3.12129 -0.00006 -0.00182 0.01397 0.01214 -3.10915 D22 -3.13904 -0.00015 -0.00157 0.01083 0.00926 -3.12979 D23 -1.03816 -0.00011 -0.00168 0.01176 0.01010 -1.02806 D24 1.05358 -0.00017 -0.00240 0.01159 0.00919 1.06277 D25 1.02382 0.00007 0.00349 0.00477 0.00825 1.03207 D26 3.12470 0.00011 0.00338 0.00571 0.00909 3.13380 D27 -1.06674 0.00005 0.00266 0.00553 0.00818 -1.05856 D28 -1.03028 0.00015 -0.00112 0.01533 0.01422 -1.01606 D29 1.07060 0.00019 -0.00122 0.01627 0.01506 1.08566 D30 -3.12084 0.00013 -0.00194 0.01609 0.01415 -3.10669 Item Value Threshold Converged? Maximum Force 0.011625 0.000450 NO RMS Force 0.001491 0.000300 NO Maximum Displacement 0.037016 0.001800 NO RMS Displacement 0.011116 0.001200 NO Predicted change in Energy=-1.844084D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.011080 -0.033202 0.022628 2 8 0 -0.025438 -0.045910 1.452975 3 1 0 0.890754 -0.034334 1.771311 4 6 0 0.758603 -1.256041 -0.511626 5 1 0 0.797104 -1.253103 -1.607585 6 1 0 1.793343 -1.275899 -0.145305 7 1 0 0.264153 -2.176777 -0.182031 8 6 0 -1.440411 0.021571 -0.452464 9 6 0 -2.185560 1.280344 0.004018 10 1 0 -3.223080 1.271342 -0.348455 11 1 0 -2.191489 1.350148 1.095235 12 1 0 -1.707440 2.186439 -0.389118 13 1 0 -1.447508 -0.042519 -1.548824 14 1 0 -1.955154 -0.873516 -0.078197 15 1 0 0.525224 0.881459 -0.322562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.430869 0.000000 3 H 1.957477 0.969989 0.000000 4 C 1.529560 2.436964 2.592650 0.000000 5 H 2.182564 3.391300 3.593203 1.096638 0.000000 6 H 2.179210 2.715757 2.455518 1.097849 1.769541 7 H 2.168143 2.701425 2.966181 1.095841 1.780285 8 C 1.528247 2.374321 3.222208 2.543905 2.822334 9 C 2.559488 2.919684 3.783571 3.920106 4.232245 10 H 3.507040 3.899387 4.808515 4.718907 4.911223 11 H 2.813442 2.601679 3.445880 4.251737 4.797274 12 H 2.837191 3.347509 4.043500 4.236395 4.425816 13 H 2.144069 3.321610 4.060890 2.723112 2.550931 14 H 2.140648 2.598697 3.496298 2.774647 3.171441 15 H 1.104583 2.077444 2.314431 2.158498 2.506303 6 7 8 9 10 6 H 0.000000 7 H 1.775204 0.000000 8 C 3.497848 2.794889 0.000000 9 C 4.731633 4.241155 1.532362 0.000000 10 H 5.629761 4.906936 2.179600 1.095794 0.000000 11 H 4.930918 4.483390 2.173616 1.093464 1.776128 12 H 4.929778 4.792464 2.182194 1.097344 1.770937 13 H 3.740883 3.058262 1.098255 2.169333 2.513916 14 H 3.770630 2.575771 1.098279 2.167708 2.506210 15 H 2.508732 3.072574 2.149419 2.759369 3.768616 11 12 13 14 15 11 H 0.000000 12 H 1.771155 0.000000 13 H 3.079623 2.526012 0.000000 14 H 2.525367 3.085670 1.763804 0.000000 15 H 3.100057 2.586927 2.499825 3.048266 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.479442 0.032243 0.322740 2 8 0 -0.477207 1.357177 -0.217566 3 1 0 -1.218100 1.839499 0.181585 4 6 0 -1.793247 -0.682136 0.001601 5 1 0 -1.807468 -1.697262 0.416248 6 1 0 -2.649353 -0.140848 0.425113 7 1 0 -1.935007 -0.745981 -1.083155 8 6 0 0.736663 -0.682843 -0.264867 9 6 0 2.070636 -0.029952 0.112468 10 1 0 2.911932 -0.567435 -0.339303 11 1 0 2.101025 1.008825 -0.227654 12 1 0 2.217970 -0.033042 1.199872 13 1 0 0.720253 -1.727305 0.074238 14 1 0 0.625737 -0.701362 -1.357373 15 1 0 -0.356992 0.083619 1.419312 --------------------------------------------------------------------- Rotational constants (GHZ): 8.1012630 3.4229438 2.6607379 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.0236706139 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.81D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/417759/Gau-28165.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 -0.000491 -0.000076 0.000695 Ang= -0.10 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11319358. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.667137188 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0096 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 0.000545276 0.000225885 0.000173302 2 8 0.000207143 0.000033847 0.001097878 3 1 -0.000417251 -0.000006741 -0.000152475 4 6 0.000051709 -0.000146928 -0.000553436 5 1 -0.000060453 0.000047109 0.000115886 6 1 -0.000024129 -0.000012507 0.000124959 7 1 0.000035495 -0.000003078 -0.000006386 8 6 -0.000704968 0.000485457 -0.000302731 9 6 0.000324713 -0.000507737 -0.000293069 10 1 -0.000040285 0.000092254 0.000124884 11 1 -0.000061490 0.000009653 0.000096445 12 1 -0.000026362 0.000023636 0.000010211 13 1 0.000026869 -0.000011352 0.000045607 14 1 0.000056391 -0.000138967 0.000004166 15 1 0.000087343 -0.000090532 -0.000485241 ------------------------------------------------------------------- Cartesian Forces: Max 0.001097878 RMS 0.000289946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000949918 RMS 0.000174020 Search for a local minimum. Step number 4 out of a maximum of 79 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 4 DE= -1.72D-04 DEPred=-1.84D-04 R= 9.35D-01 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 9.1377D-01 2.3319D-01 Trust test= 9.35D-01 RLast= 7.77D-02 DXMaxT set to 5.43D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.00234 0.00237 0.00248 0.03366 Eigenvalues --- 0.04120 0.04576 0.04824 0.05416 0.05447 Eigenvalues --- 0.05472 0.05499 0.07125 0.08380 0.12337 Eigenvalues --- 0.14657 0.16000 0.16000 0.16000 0.16014 Eigenvalues --- 0.16027 0.16313 0.17247 0.20032 0.22207 Eigenvalues --- 0.26483 0.28526 0.28552 0.31069 0.34403 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34818 0.34879 0.50949 RFO step: Lambda=-1.58657761D-05 EMin= 2.30765964D-03 Quartic linear search produced a step of -0.05523. Iteration 1 RMS(Cart)= 0.00918162 RMS(Int)= 0.00002925 Iteration 2 RMS(Cart)= 0.00004165 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70395 0.00095 0.00061 0.00162 0.00223 2.70618 R2 2.89045 0.00021 -0.00011 0.00079 0.00068 2.89113 R3 2.88797 0.00050 0.00001 0.00158 0.00159 2.88956 R4 2.08736 0.00012 -0.00016 0.00067 0.00051 2.08787 R5 1.83301 -0.00044 -0.00128 0.00055 -0.00073 1.83228 R6 2.07235 -0.00012 0.00004 -0.00036 -0.00032 2.07203 R7 2.07463 0.00002 -0.00003 0.00013 0.00010 2.07474 R8 2.07084 -0.00002 -0.00005 0.00007 0.00002 2.07086 R9 2.89574 -0.00043 0.00018 -0.00180 -0.00162 2.89413 R10 2.07540 -0.00005 0.00004 -0.00014 -0.00011 2.07530 R11 2.07545 0.00009 -0.00008 0.00041 0.00033 2.07577 R12 2.07075 -0.00000 -0.00001 0.00002 0.00001 2.07076 R13 2.06635 0.00010 -0.00004 0.00035 0.00031 2.06666 R14 2.07368 0.00000 -0.00001 0.00006 0.00005 2.07373 A1 1.93321 0.00025 -0.00014 0.00209 0.00196 1.93517 A2 1.86172 -0.00009 0.00042 -0.00083 -0.00040 1.86132 A3 1.90882 0.00012 -0.00004 0.00317 0.00313 1.91196 A4 1.96518 -0.00018 -0.00000 -0.00153 -0.00154 1.96365 A5 1.90220 -0.00015 -0.00019 -0.00197 -0.00216 1.90004 A6 1.89152 0.00007 -0.00005 -0.00080 -0.00085 1.89067 A7 1.87953 -0.00001 -0.00012 0.00026 0.00015 1.87968 A8 1.94345 -0.00008 -0.00007 -0.00010 -0.00017 1.94328 A9 1.93750 -0.00007 -0.00004 -0.00034 -0.00038 1.93712 A10 1.92427 0.00006 -0.00022 0.00063 0.00041 1.92467 A11 1.87593 0.00011 0.00011 0.00055 0.00066 1.87660 A12 1.89513 0.00002 0.00008 -0.00005 0.00003 1.89516 A13 1.88569 -0.00002 0.00014 -0.00070 -0.00056 1.88513 A14 1.98088 -0.00009 -0.00016 -0.00003 -0.00018 1.98070 A15 1.89060 0.00002 0.00019 0.00004 0.00023 1.89083 A16 1.88598 -0.00005 -0.00008 -0.00102 -0.00110 1.88489 A17 1.92003 0.00008 -0.00026 0.00151 0.00125 1.92128 A18 1.91778 0.00007 -0.00010 0.00035 0.00025 1.91803 A19 1.86460 -0.00002 0.00045 -0.00096 -0.00051 1.86409 A20 1.93676 0.00019 -0.00014 0.00140 0.00126 1.93802 A21 1.93089 -0.00000 -0.00014 0.00011 -0.00003 1.93085 A22 1.93874 0.00003 -0.00007 0.00047 0.00040 1.93914 A23 1.89272 -0.00013 0.00011 -0.00122 -0.00111 1.89161 A24 1.87977 -0.00008 0.00011 -0.00038 -0.00027 1.87950 A25 1.88302 -0.00002 0.00015 -0.00049 -0.00034 1.88268 D1 1.04752 0.00006 -0.00127 0.00188 0.00062 1.04814 D2 -3.09147 -0.00008 -0.00108 0.00073 -0.00035 -3.09182 D3 -1.04934 0.00002 -0.00092 0.00097 0.00004 -1.04929 D4 -3.13617 -0.00008 -0.00024 0.00512 0.00488 -3.13129 D5 -1.04676 -0.00005 -0.00017 0.00552 0.00535 -1.04141 D6 1.04226 -0.00009 -0.00015 0.00483 0.00468 1.04694 D7 1.06404 -0.00001 -0.00068 0.00575 0.00507 1.06911 D8 -3.12973 0.00002 -0.00061 0.00615 0.00554 -3.12419 D9 -1.04071 -0.00002 -0.00060 0.00546 0.00486 -1.03585 D10 -1.03536 0.00012 -0.00049 0.00908 0.00858 -1.02678 D11 1.05405 0.00015 -0.00042 0.00948 0.00906 1.06310 D12 -3.14011 0.00011 -0.00041 0.00879 0.00838 -3.13173 D13 1.07590 -0.00007 -0.00080 -0.01594 -0.01674 1.05916 D14 -3.06960 -0.00001 -0.00110 -0.01399 -0.01509 -3.08469 D15 -1.05558 -0.00005 -0.00052 -0.01563 -0.01615 -1.07173 D16 -3.08322 0.00007 -0.00068 -0.01483 -0.01551 -3.09873 D17 -0.94553 0.00012 -0.00099 -0.01288 -0.01387 -0.95940 D18 1.06849 0.00008 -0.00040 -0.01452 -0.01492 1.05357 D19 -0.97767 -0.00019 -0.00095 -0.01881 -0.01976 -0.99744 D20 1.16001 -0.00014 -0.00125 -0.01686 -0.01811 1.14190 D21 -3.10915 -0.00018 -0.00067 -0.01850 -0.01917 -3.12832 D22 -3.12979 0.00007 -0.00051 0.00430 0.00379 -3.12600 D23 -1.02806 0.00003 -0.00056 0.00377 0.00321 -1.02485 D24 1.06277 0.00002 -0.00051 0.00353 0.00302 1.06579 D25 1.03207 0.00005 -0.00046 0.00316 0.00270 1.03478 D26 3.13380 0.00001 -0.00050 0.00262 0.00212 3.13592 D27 -1.05856 -0.00000 -0.00045 0.00239 0.00194 -1.05662 D28 -1.01606 -0.00001 -0.00079 0.00322 0.00243 -1.01363 D29 1.08566 -0.00005 -0.00083 0.00268 0.00185 1.08751 D30 -3.10669 -0.00006 -0.00078 0.00245 0.00167 -3.10503 Item Value Threshold Converged? Maximum Force 0.000950 0.000450 NO RMS Force 0.000174 0.000300 YES Maximum Displacement 0.025221 0.001800 NO RMS Displacement 0.009184 0.001200 NO Predicted change in Energy=-8.398572D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.013410 -0.030996 0.019026 2 8 0 -0.025039 -0.033749 1.450553 3 1 0 0.890359 -0.022915 1.770021 4 6 0 0.756654 -1.259684 -0.508776 5 1 0 0.799682 -1.259881 -1.604401 6 1 0 1.789560 -1.284059 -0.137422 7 1 0 0.256215 -2.177034 -0.178740 8 6 0 -1.438288 0.024668 -0.458032 9 6 0 -2.186462 1.276898 0.008519 10 1 0 -3.224766 1.268172 -0.341663 11 1 0 -2.191271 1.338465 1.100400 12 1 0 -1.711883 2.187716 -0.378016 13 1 0 -1.443925 -0.031238 -1.554793 14 1 0 -1.950687 -0.875183 -0.091543 15 1 0 0.530623 0.878820 -0.335131 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.432047 0.000000 3 H 1.958338 0.969603 0.000000 4 C 1.529921 2.439863 2.596226 0.000000 5 H 2.182635 3.393569 3.595140 1.096470 0.000000 6 H 2.179301 2.716195 2.457110 1.097904 1.769879 7 H 2.168766 2.706912 2.973220 1.095853 1.780178 8 C 1.529088 2.375581 3.223210 2.543601 2.823603 9 C 2.559323 2.910156 3.776139 3.919664 4.237193 10 H 3.507666 3.891696 4.802121 4.719077 4.917493 11 H 2.811657 2.588077 3.434849 4.246185 4.797202 12 H 2.838479 3.335269 4.033933 4.242091 4.438232 13 H 2.144931 3.323455 4.062430 2.728695 2.558475 14 H 2.140690 2.606567 3.501903 2.766156 3.162476 15 H 1.104854 2.080916 2.318233 2.157416 2.501496 6 7 8 9 10 6 H 0.000000 7 H 1.774897 0.000000 8 C 3.497794 2.792282 0.000000 9 C 4.731654 4.234547 1.531507 0.000000 10 H 5.630193 4.900329 2.179759 1.095801 0.000000 11 H 4.925125 4.470473 2.172961 1.093627 1.775556 12 H 4.936721 4.792094 2.181751 1.097372 1.770790 13 H 3.746188 3.064056 1.098200 2.169453 2.516257 14 H 3.762809 2.563755 1.098452 2.167269 2.505955 15 H 2.510391 3.072134 2.149719 2.767510 3.775524 11 12 13 14 15 11 H 0.000000 12 H 1.771089 0.000000 13 H 3.079719 2.525938 0.000000 14 H 2.525638 3.085522 1.763562 0.000000 15 H 3.111387 2.596898 2.492914 3.048403 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.481011 0.032608 0.324753 2 8 0 -0.468364 1.358464 -0.216270 3 1 0 -1.208355 1.844975 0.178509 4 6 0 -1.796063 -0.677353 -0.002738 5 1 0 -1.818122 -1.690037 0.417061 6 1 0 -2.652574 -0.129228 0.411195 7 1 0 -1.930386 -0.746221 -1.088145 8 6 0 0.734758 -0.689515 -0.257102 9 6 0 2.068299 -0.030589 0.107587 10 1 0 2.909584 -0.570000 -0.341917 11 1 0 2.095282 1.004755 -0.243631 12 1 0 2.220447 -0.021587 1.194323 13 1 0 0.719616 -1.729825 0.094418 14 1 0 0.619938 -0.721576 -1.349067 15 1 0 -0.364414 0.080129 1.422409 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0956623 3.4282695 2.6613991 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.0182731150 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.81D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/417759/Gau-28165.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001365 0.000251 0.001261 Ang= 0.21 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=11319358. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -233.667143458 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0096 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 0.000137715 0.000203910 0.000044916 2 8 0.000097790 -0.000026890 -0.000086978 3 1 -0.000033379 -0.000027685 -0.000082978 4 6 0.000040850 -0.000108580 0.000020463 5 1 -0.000073579 0.000083694 0.000037443 6 1 -0.000014070 0.000006258 0.000014391 7 1 0.000034764 -0.000005751 -0.000000213 8 6 -0.000324568 -0.000045337 0.000042298 9 6 0.000084484 -0.000036819 -0.000059512 10 1 -0.000013948 0.000013082 -0.000012127 11 1 -0.000004190 -0.000007037 -0.000048921 12 1 -0.000010485 0.000018469 0.000014290 13 1 0.000085577 -0.000005602 0.000018856 14 1 -0.000025457 -0.000013517 0.000005967 15 1 0.000018495 -0.000048196 0.000092107 ------------------------------------------------------------------- Cartesian Forces: Max 0.000324568 RMS 0.000076469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000206962 RMS 0.000057602 Search for a local minimum. Step number 5 out of a maximum of 79 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= -6.27D-06 DEPred=-8.40D-06 R= 7.47D-01 TightC=F SS= 1.41D+00 RLast= 5.47D-02 DXNew= 9.1377D-01 1.6415D-01 Trust test= 7.47D-01 RLast= 5.47D-02 DXMaxT set to 5.43D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00228 0.00235 0.00237 0.00337 0.03460 Eigenvalues --- 0.04015 0.04566 0.04790 0.05417 0.05427 Eigenvalues --- 0.05470 0.05515 0.07087 0.08263 0.12344 Eigenvalues --- 0.14744 0.15540 0.16000 0.16000 0.16009 Eigenvalues --- 0.16069 0.16409 0.17112 0.20319 0.22189 Eigenvalues --- 0.26125 0.28054 0.28685 0.31334 0.34533 Eigenvalues --- 0.34762 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34813 0.34846 0.35056 0.50873 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 RFO step: Lambda=-2.81358150D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.67601 0.32399 Iteration 1 RMS(Cart)= 0.00400121 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000803 RMS(Int)= 0.00000035 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70618 -0.00017 -0.00072 0.00053 -0.00019 2.70598 R2 2.89113 -0.00001 -0.00022 0.00031 0.00009 2.89122 R3 2.88956 0.00021 -0.00051 0.00127 0.00075 2.89031 R4 2.08787 -0.00006 -0.00017 0.00008 -0.00008 2.08779 R5 1.83228 -0.00006 0.00024 -0.00026 -0.00003 1.83226 R6 2.07203 -0.00004 0.00010 -0.00024 -0.00014 2.07189 R7 2.07474 -0.00001 -0.00003 0.00002 -0.00001 2.07473 R8 2.07086 -0.00001 -0.00001 -0.00002 -0.00002 2.07084 R9 2.89413 -0.00007 0.00052 -0.00088 -0.00036 2.89377 R10 2.07530 -0.00002 0.00003 -0.00011 -0.00007 2.07522 R11 2.07577 0.00002 -0.00011 0.00020 0.00010 2.07587 R12 2.07076 0.00002 -0.00000 0.00004 0.00004 2.07080 R13 2.06666 -0.00005 -0.00010 0.00003 -0.00007 2.06658 R14 2.07373 0.00001 -0.00002 0.00003 0.00001 2.07375 A1 1.93517 -0.00006 -0.00063 0.00046 -0.00018 1.93499 A2 1.86132 0.00013 0.00013 0.00039 0.00052 1.86184 A3 1.91196 -0.00003 -0.00102 0.00116 0.00015 1.91210 A4 1.96365 -0.00009 0.00050 -0.00098 -0.00048 1.96317 A5 1.90004 0.00002 0.00070 -0.00110 -0.00040 1.89965 A6 1.89067 0.00004 0.00028 0.00016 0.00043 1.89111 A7 1.87968 -0.00012 -0.00005 -0.00067 -0.00072 1.87896 A8 1.94328 -0.00016 0.00005 -0.00097 -0.00092 1.94236 A9 1.93712 0.00000 0.00012 -0.00013 -0.00001 1.93711 A10 1.92467 0.00007 -0.00013 0.00057 0.00043 1.92511 A11 1.87660 0.00008 -0.00021 0.00060 0.00039 1.87698 A12 1.89516 0.00004 -0.00001 0.00018 0.00017 1.89533 A13 1.88513 -0.00002 0.00018 -0.00022 -0.00004 1.88509 A14 1.98070 0.00005 0.00006 0.00007 0.00013 1.98082 A15 1.89083 -0.00009 -0.00007 -0.00100 -0.00107 1.88976 A16 1.88489 0.00002 0.00036 0.00009 0.00044 1.88533 A17 1.92128 0.00000 -0.00041 0.00027 -0.00014 1.92114 A18 1.91803 -0.00000 -0.00008 0.00064 0.00056 1.91858 A19 1.86409 0.00002 0.00017 -0.00009 0.00008 1.86417 A20 1.93802 0.00001 -0.00041 0.00062 0.00021 1.93823 A21 1.93085 -0.00001 0.00001 -0.00008 -0.00007 1.93078 A22 1.93914 0.00003 -0.00013 0.00034 0.00021 1.93935 A23 1.89161 -0.00000 0.00036 -0.00053 -0.00017 1.89144 A24 1.87950 -0.00002 0.00009 -0.00019 -0.00011 1.87939 A25 1.88268 -0.00001 0.00011 -0.00021 -0.00010 1.88258 D1 1.04814 -0.00001 -0.00020 -0.00498 -0.00518 1.04296 D2 -3.09182 -0.00007 0.00011 -0.00566 -0.00554 -3.09736 D3 -1.04929 0.00003 -0.00001 -0.00466 -0.00467 -1.05396 D4 -3.13129 0.00004 -0.00158 0.00069 -0.00089 -3.13218 D5 -1.04141 0.00003 -0.00173 0.00072 -0.00101 -1.04242 D6 1.04694 0.00005 -0.00151 0.00073 -0.00079 1.04615 D7 1.06911 -0.00002 -0.00164 0.00054 -0.00110 1.06801 D8 -3.12419 -0.00004 -0.00179 0.00057 -0.00123 -3.12542 D9 -1.03585 -0.00002 -0.00158 0.00057 -0.00100 -1.03685 D10 -1.02678 -0.00003 -0.00278 0.00171 -0.00107 -1.02785 D11 1.06310 -0.00004 -0.00293 0.00173 -0.00120 1.06191 D12 -3.13173 -0.00002 -0.00272 0.00174 -0.00097 -3.13270 D13 1.05916 0.00008 0.00542 0.00143 0.00685 1.06601 D14 -3.08469 0.00005 0.00489 0.00108 0.00597 -3.07872 D15 -1.07173 0.00003 0.00523 0.00051 0.00574 -1.06599 D16 -3.09873 0.00004 0.00503 0.00166 0.00669 -3.09205 D17 -0.95940 0.00001 0.00449 0.00132 0.00581 -0.95359 D18 1.05357 -0.00001 0.00484 0.00074 0.00558 1.05914 D19 -0.99744 0.00003 0.00640 -0.00022 0.00618 -0.99126 D20 1.14190 0.00000 0.00587 -0.00056 0.00530 1.14720 D21 -3.12832 -0.00002 0.00621 -0.00114 0.00507 -3.12325 D22 -3.12600 -0.00005 -0.00123 -0.00079 -0.00202 -3.12801 D23 -1.02485 -0.00005 -0.00104 -0.00110 -0.00214 -1.02699 D24 1.06579 -0.00005 -0.00098 -0.00119 -0.00217 1.06363 D25 1.03478 0.00003 -0.00088 0.00026 -0.00061 1.03416 D26 3.13592 0.00003 -0.00069 -0.00005 -0.00073 3.13518 D27 -1.05662 0.00003 -0.00063 -0.00014 -0.00076 -1.05738 D28 -1.01363 0.00001 -0.00079 -0.00017 -0.00096 -1.01459 D29 1.08751 0.00001 -0.00060 -0.00048 -0.00108 1.08643 D30 -3.10503 0.00001 -0.00054 -0.00057 -0.00111 -3.10613 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.014411 0.001800 NO RMS Displacement 0.004002 0.001200 NO Predicted change in Energy=-1.407107D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012957 -0.031052 0.021166 2 8 0 -0.024150 -0.036933 1.452618 3 1 0 0.891801 -0.030541 1.770571 4 6 0 0.757151 -1.257883 -0.509740 5 1 0 0.797959 -1.255433 -1.605374 6 1 0 1.790700 -1.281291 -0.140131 7 1 0 0.258808 -2.176712 -0.180689 8 6 0 -1.439400 0.023489 -0.455296 9 6 0 -2.186514 1.278022 0.006117 10 1 0 -3.224517 1.269504 -0.345029 11 1 0 -2.192461 1.343206 1.097745 12 1 0 -1.710540 2.187102 -0.382810 13 1 0 -1.444572 -0.036366 -1.551812 14 1 0 -1.952280 -0.874876 -0.085696 15 1 0 0.529240 0.879765 -0.331639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431945 0.000000 3 H 1.957751 0.969588 0.000000 4 C 1.529967 2.439672 2.593130 0.000000 5 H 2.181964 3.392922 3.592517 1.096396 0.000000 6 H 2.179331 2.716424 2.454217 1.097899 1.770068 7 H 2.169111 2.706734 2.968863 1.095841 1.780216 8 C 1.529487 2.376283 3.223647 2.543563 2.822073 9 C 2.559604 2.915011 3.781753 3.919449 4.233482 10 H 3.508103 3.896237 4.807281 4.718951 4.913663 11 H 2.812736 2.594666 3.442753 4.248516 4.796081 12 H 2.837930 3.340515 4.040689 4.239520 4.431509 13 H 2.144453 3.323282 4.061639 2.724996 2.553025 14 H 2.141405 2.605042 3.499633 2.769029 3.165131 15 H 1.104811 2.080901 2.319352 2.157128 2.500736 6 7 8 9 10 6 H 0.000000 7 H 1.774857 0.000000 8 C 3.497903 2.792885 0.000000 9 C 4.731776 4.236706 1.531317 0.000000 10 H 5.630359 4.902751 2.179760 1.095822 0.000000 11 H 4.928072 4.475817 2.172715 1.093589 1.775435 12 H 4.934301 4.791874 2.181740 1.097379 1.770745 13 H 3.742949 3.059831 1.098161 2.169155 2.515914 14 H 3.765373 2.567627 1.098504 2.167548 2.506832 15 H 2.509605 3.072128 2.150359 2.765503 3.773959 11 12 13 14 15 11 H 0.000000 12 H 1.771002 0.000000 13 H 3.079401 2.526087 0.000000 14 H 2.525493 3.085843 1.763622 0.000000 15 H 3.108951 2.593909 2.494805 3.049130 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480499 0.032924 0.324227 2 8 0 -0.472616 1.358941 -0.216222 3 1 0 -1.216241 1.841177 0.176935 4 6 0 -1.794276 -0.680420 -0.001238 5 1 0 -1.811575 -1.693479 0.417687 6 1 0 -2.651411 -0.135336 0.415399 7 1 0 -1.931181 -0.748634 -1.086351 8 6 0 0.736045 -0.686519 -0.260369 9 6 0 2.069292 -0.030286 0.109419 10 1 0 2.911142 -0.568603 -0.340392 11 1 0 2.097882 1.006286 -0.237913 12 1 0 2.219437 -0.025329 1.196467 13 1 0 0.719657 -1.728285 0.086639 14 1 0 0.622361 -0.713698 -1.352636 15 1 0 -0.362520 0.080181 1.421704 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0910042 3.4261613 2.6604041 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 192.9970247519 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.81D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/417759/Gau-28165.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 1.000000 -0.000552 -0.000071 -0.000713 Ang= -0.10 deg. Keep R1 ints in memory in canonical form, NReq=11319358. 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) = -233.667144637 A.U. after 7 cycles NFock= 7 Conv=0.74D-08 -V/T= 2.0096 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 -0.000040586 -0.000037353 0.000031036 2 8 0.000048780 0.000037588 -0.000093500 3 1 -0.000030277 0.000012244 -0.000006267 4 6 0.000003365 -0.000048442 0.000019256 5 1 -0.000004769 0.000019905 -0.000001426 6 1 0.000002743 0.000002312 -0.000004015 7 1 0.000002540 0.000003137 -0.000001831 8 6 -0.000025614 -0.000011283 -0.000031760 9 6 0.000025388 -0.000009790 0.000008772 10 1 -0.000006989 0.000000738 0.000002502 11 1 -0.000006854 0.000010803 0.000017346 12 1 -0.000001383 -0.000006112 0.000002384 13 1 0.000015338 0.000006430 -0.000020094 14 1 0.000044323 0.000028882 0.000013791 15 1 -0.000026004 -0.000009058 0.000063808 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093500 RMS 0.000026882 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100716 RMS 0.000019777 Search for a local minimum. Step number 6 out of a maximum of 79 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= -1.18D-06 DEPred=-1.41D-06 R= 8.38D-01 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 9.1377D-01 6.2183D-02 Trust test= 8.38D-01 RLast= 2.07D-02 DXMaxT set to 5.43D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00234 0.00236 0.00237 0.00371 0.03617 Eigenvalues --- 0.04079 0.04666 0.04857 0.05410 0.05435 Eigenvalues --- 0.05469 0.05504 0.07307 0.08042 0.12374 Eigenvalues --- 0.14334 0.15100 0.16000 0.16008 0.16033 Eigenvalues --- 0.16052 0.16511 0.17078 0.19910 0.22316 Eigenvalues --- 0.25585 0.28280 0.28912 0.32069 0.34611 Eigenvalues --- 0.34733 0.34813 0.34813 0.34813 0.34813 Eigenvalues --- 0.34831 0.34981 0.35145 0.50810 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 RFO step: Lambda=-2.37515283D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65810 0.26051 0.08139 Iteration 1 RMS(Cart)= 0.00069978 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70598 -0.00010 -0.00012 -0.00017 -0.00028 2.70570 R2 2.89122 0.00002 -0.00009 0.00013 0.00004 2.89126 R3 2.89031 -0.00004 -0.00039 0.00033 -0.00006 2.89025 R4 2.08779 -0.00004 -0.00001 -0.00009 -0.00010 2.08769 R5 1.83226 -0.00003 0.00007 -0.00015 -0.00008 1.83217 R6 2.07189 0.00000 0.00007 -0.00008 -0.00000 2.07188 R7 2.07473 0.00000 -0.00001 0.00000 -0.00000 2.07473 R8 2.07084 -0.00000 0.00001 -0.00002 -0.00001 2.07083 R9 2.89377 0.00000 0.00025 -0.00028 -0.00002 2.89375 R10 2.07522 0.00002 0.00003 0.00001 0.00004 2.07527 R11 2.07587 -0.00004 -0.00006 -0.00003 -0.00009 2.07578 R12 2.07080 0.00001 -0.00001 0.00003 0.00001 2.07082 R13 2.06658 0.00002 -0.00000 0.00003 0.00003 2.06662 R14 2.07375 -0.00001 -0.00001 -0.00001 -0.00001 2.07373 A1 1.93499 0.00002 -0.00010 0.00022 0.00012 1.93512 A2 1.86184 0.00000 -0.00014 0.00026 0.00012 1.86196 A3 1.91210 -0.00003 -0.00031 -0.00019 -0.00050 1.91161 A4 1.96317 -0.00000 0.00029 -0.00022 0.00007 1.96324 A5 1.89965 0.00002 0.00031 -0.00013 0.00018 1.89983 A6 1.89111 -0.00000 -0.00008 0.00005 -0.00003 1.89108 A7 1.87896 0.00001 0.00023 -0.00019 0.00004 1.87900 A8 1.94236 -0.00003 0.00033 -0.00057 -0.00024 1.94212 A9 1.93711 0.00001 0.00003 -0.00002 0.00002 1.93713 A10 1.92511 0.00001 -0.00018 0.00027 0.00009 1.92520 A11 1.87698 0.00001 -0.00019 0.00020 0.00002 1.87700 A12 1.89533 0.00001 -0.00006 0.00013 0.00007 1.89540 A13 1.88509 -0.00000 0.00006 -0.00000 0.00006 1.88514 A14 1.98082 -0.00002 -0.00003 -0.00011 -0.00014 1.98069 A15 1.88976 0.00000 0.00035 -0.00035 0.00000 1.88976 A16 1.88533 -0.00002 -0.00006 -0.00019 -0.00025 1.88508 A17 1.92114 0.00002 -0.00005 0.00022 0.00017 1.92131 A18 1.91858 0.00001 -0.00021 0.00022 0.00001 1.91860 A19 1.86417 0.00001 0.00002 0.00020 0.00022 1.86438 A20 1.93823 0.00000 -0.00018 0.00018 0.00000 1.93824 A21 1.93078 0.00002 0.00003 0.00006 0.00008 1.93087 A22 1.93935 -0.00001 -0.00010 0.00009 -0.00002 1.93934 A23 1.89144 -0.00001 0.00015 -0.00019 -0.00004 1.89140 A24 1.87939 0.00000 0.00006 -0.00006 -0.00001 1.87939 A25 1.88258 -0.00001 0.00006 -0.00009 -0.00003 1.88256 D1 1.04296 0.00001 0.00172 0.00026 0.00199 1.04494 D2 -3.09736 0.00002 0.00192 0.00030 0.00222 -3.09514 D3 -1.05396 -0.00000 0.00159 0.00041 0.00200 -1.05196 D4 -3.13218 0.00001 -0.00009 0.00027 0.00018 -3.13200 D5 -1.04242 0.00000 -0.00009 0.00014 0.00005 -1.04237 D6 1.04615 0.00001 -0.00011 0.00030 0.00019 1.04634 D7 1.06801 0.00000 -0.00003 -0.00007 -0.00011 1.06790 D8 -3.12542 -0.00001 -0.00003 -0.00021 -0.00024 -3.12566 D9 -1.03685 0.00000 -0.00005 -0.00004 -0.00010 -1.03694 D10 -1.02785 -0.00001 -0.00033 0.00009 -0.00024 -1.02809 D11 1.06191 -0.00001 -0.00033 -0.00004 -0.00037 1.06153 D12 -3.13270 -0.00001 -0.00035 0.00012 -0.00023 -3.13293 D13 1.06601 -0.00003 -0.00098 -0.00008 -0.00106 1.06495 D14 -3.07872 -0.00002 -0.00081 -0.00012 -0.00094 -3.07965 D15 -1.06599 -0.00002 -0.00065 -0.00016 -0.00081 -1.06680 D16 -3.09205 -0.00001 -0.00102 0.00024 -0.00078 -3.09283 D17 -0.95359 -0.00000 -0.00086 0.00020 -0.00066 -0.95425 D18 1.05914 0.00000 -0.00069 0.00016 -0.00053 1.05861 D19 -0.99126 0.00001 -0.00050 -0.00002 -0.00053 -0.99178 D20 1.14720 0.00002 -0.00034 -0.00006 -0.00040 1.14680 D21 -3.12325 0.00002 -0.00017 -0.00010 -0.00028 -3.12353 D22 -3.12801 0.00001 0.00038 -0.00021 0.00017 -3.12784 D23 -1.02699 0.00001 0.00047 -0.00029 0.00018 -1.02681 D24 1.06363 0.00001 0.00049 -0.00031 0.00019 1.06382 D25 1.03416 0.00001 -0.00001 0.00016 0.00015 1.03431 D26 3.13518 0.00001 0.00008 0.00007 0.00015 3.13533 D27 -1.05738 0.00001 0.00010 0.00006 0.00016 -1.05722 D28 -1.01459 -0.00002 0.00013 -0.00036 -0.00023 -1.01482 D29 1.08643 -0.00002 0.00022 -0.00044 -0.00023 1.08621 D30 -3.10613 -0.00002 0.00024 -0.00046 -0.00021 -3.10635 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.004088 0.001800 NO RMS Displacement 0.000700 0.001200 YES Predicted change in Energy=-1.186266D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012892 -0.031274 0.020995 2 8 0 -0.024292 -0.036654 1.452297 3 1 0 0.891570 -0.028377 1.770331 4 6 0 0.757016 -1.258298 -0.509628 5 1 0 0.797838 -1.255792 -1.605259 6 1 0 1.790554 -1.281725 -0.139991 7 1 0 0.258578 -2.177062 -0.180563 8 6 0 -1.439335 0.023544 -0.455731 9 6 0 -2.186399 1.277810 0.006446 10 1 0 -3.224408 1.269548 -0.344713 11 1 0 -2.192395 1.342403 1.098127 12 1 0 -1.710391 2.187094 -0.381937 13 1 0 -1.444279 -0.035716 -1.552304 14 1 0 -1.952087 -0.874994 -0.086513 15 1 0 0.529319 0.879493 -0.331559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431795 0.000000 3 H 1.957615 0.969545 0.000000 4 C 1.529989 2.439673 2.594036 0.000000 5 H 2.181808 3.392764 3.593040 1.096394 0.000000 6 H 2.179364 2.716478 2.455277 1.097899 1.770076 7 H 2.169192 2.706953 2.970440 1.095834 1.780252 8 C 1.529457 2.376245 3.223533 2.543616 2.821889 9 C 2.559452 2.914277 3.780385 3.919422 4.233486 10 H 3.507990 3.895658 4.806172 4.718997 4.913734 11 H 2.812560 2.593821 3.441182 4.248240 4.795874 12 H 2.837819 3.339521 4.038659 4.239708 4.431839 13 H 2.144443 3.323250 4.061544 2.725358 2.553132 14 H 2.141160 2.605214 3.500144 2.768607 3.164441 15 H 1.104757 2.080374 2.318059 2.157245 2.500771 6 7 8 9 10 6 H 0.000000 7 H 1.774888 0.000000 8 C 3.497943 2.793080 0.000000 9 C 4.731683 4.236630 1.531305 0.000000 10 H 5.630342 4.902781 2.179756 1.095829 0.000000 11 H 4.927765 4.475372 2.172778 1.093607 1.775428 12 H 4.934355 4.791999 2.181712 1.097372 1.770741 13 H 3.743169 3.060517 1.098184 2.169284 2.516118 14 H 3.765057 2.567347 1.098457 2.167512 2.506896 15 H 2.509637 3.072236 2.150271 2.765507 3.773961 11 12 13 14 15 11 H 0.000000 12 H 1.770994 0.000000 13 H 3.079557 2.526155 0.000000 14 H 2.525464 3.085787 1.763746 0.000000 15 H 3.109021 2.593965 2.494577 3.048876 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480555 0.032987 0.324108 2 8 0 -0.472029 1.358819 -0.216389 3 1 0 -1.214366 1.841970 0.177966 4 6 0 -1.794556 -0.679980 -0.001384 5 1 0 -1.812052 -1.692875 0.417923 6 1 0 -2.651565 -0.134549 0.415058 7 1 0 -1.931382 -0.748508 -1.086480 8 6 0 0.735879 -0.687057 -0.259898 9 6 0 2.069072 -0.030356 0.109200 10 1 0 2.910948 -0.568945 -0.340255 11 1 0 2.097579 1.005957 -0.238965 12 1 0 2.219322 -0.024500 1.196221 13 1 0 0.719428 -1.728533 0.088047 14 1 0 0.621969 -0.714953 -1.352076 15 1 0 -0.362694 0.080826 1.421518 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0916802 3.4266205 2.6606183 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.0038497075 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.81D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/417759/Gau-28165.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000135 0.000005 0.000112 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=11319358. 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) = -233.667144749 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0096 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 0.000004048 0.000007456 -0.000003984 2 8 -0.000006843 -0.000000490 0.000007012 3 1 0.000001843 -0.000001529 0.000006133 4 6 0.000005823 -0.000007994 0.000002286 5 1 0.000000655 0.000001153 -0.000006384 6 1 -0.000003273 -0.000000083 -0.000001412 7 1 -0.000000813 0.000005776 0.000000879 8 6 0.000001019 -0.000008751 -0.000003483 9 6 -0.000000963 -0.000001359 0.000001631 10 1 -0.000003214 0.000002290 -0.000000324 11 1 0.000000234 0.000000565 0.000000492 12 1 0.000000173 -0.000000192 -0.000000456 13 1 0.000002020 0.000000720 0.000002209 14 1 0.000004214 0.000005520 0.000000718 15 1 -0.000004923 -0.000003082 -0.000005316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008751 RMS 0.000003808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000012976 RMS 0.000003142 Search for a local minimum. Step number 7 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.13D-07 DEPred=-1.19D-07 R= 9.49D-01 Trust test= 9.49D-01 RLast= 4.33D-03 DXMaxT set to 5.43D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00235 0.00237 0.00242 0.00379 0.03607 Eigenvalues --- 0.04070 0.04604 0.05088 0.05418 0.05449 Eigenvalues --- 0.05478 0.05526 0.07258 0.07916 0.12371 Eigenvalues --- 0.14212 0.15076 0.15963 0.16002 0.16037 Eigenvalues --- 0.16107 0.16453 0.17119 0.20116 0.22369 Eigenvalues --- 0.25893 0.28300 0.28826 0.32585 0.34327 Eigenvalues --- 0.34755 0.34791 0.34813 0.34813 0.34813 Eigenvalues --- 0.34849 0.35020 0.35265 0.50828 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 7 6 5 4 RFO step: Lambda=-2.77667575D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84203 0.14553 0.01170 0.00074 Iteration 1 RMS(Cart)= 0.00008381 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70570 0.00001 0.00005 -0.00002 0.00003 2.70573 R2 2.89126 0.00000 -0.00001 0.00002 0.00001 2.89127 R3 2.89025 -0.00000 -0.00000 -0.00002 -0.00002 2.89024 R4 2.08769 -0.00000 0.00002 -0.00003 -0.00001 2.08768 R5 1.83217 0.00000 0.00001 -0.00001 0.00001 1.83218 R6 2.07188 0.00001 0.00000 0.00001 0.00002 2.07190 R7 2.07473 -0.00000 0.00000 -0.00001 -0.00001 2.07472 R8 2.07083 -0.00000 0.00000 -0.00001 -0.00001 2.07082 R9 2.89375 0.00000 0.00001 0.00000 0.00001 2.89376 R10 2.07527 -0.00000 -0.00001 0.00000 -0.00001 2.07526 R11 2.07578 -0.00001 0.00001 -0.00003 -0.00002 2.07576 R12 2.07082 0.00000 -0.00000 0.00001 0.00001 2.07083 R13 2.06662 0.00000 -0.00000 0.00001 0.00000 2.06662 R14 2.07373 0.00000 0.00000 -0.00000 0.00000 2.07373 A1 1.93512 0.00000 -0.00002 0.00004 0.00002 1.93514 A2 1.86196 -0.00001 -0.00003 -0.00002 -0.00004 1.86191 A3 1.91161 0.00000 0.00007 -0.00002 0.00005 1.91166 A4 1.96324 -0.00000 -0.00000 -0.00002 -0.00002 1.96321 A5 1.89983 -0.00000 -0.00002 0.00004 0.00001 1.89984 A6 1.89108 -0.00000 -0.00000 -0.00002 -0.00002 1.89106 A7 1.87900 0.00001 0.00000 0.00004 0.00005 1.87904 A8 1.94212 -0.00000 0.00005 -0.00006 -0.00001 1.94211 A9 1.93713 0.00000 -0.00000 0.00002 0.00002 1.93715 A10 1.92520 -0.00001 -0.00002 -0.00002 -0.00004 1.92516 A11 1.87700 -0.00000 -0.00001 0.00001 0.00000 1.87700 A12 1.89540 0.00000 -0.00001 0.00003 0.00001 1.89541 A13 1.88514 0.00000 -0.00001 0.00002 0.00001 1.88515 A14 1.98069 -0.00000 0.00002 -0.00003 -0.00001 1.98068 A15 1.88976 -0.00000 0.00001 -0.00002 -0.00000 1.88975 A16 1.88508 -0.00000 0.00003 -0.00006 -0.00003 1.88505 A17 1.92131 0.00000 -0.00003 0.00004 0.00002 1.92133 A18 1.91860 -0.00000 -0.00001 0.00000 -0.00001 1.91859 A19 1.86438 0.00000 -0.00004 0.00006 0.00003 1.86441 A20 1.93824 0.00000 -0.00000 0.00003 0.00003 1.93826 A21 1.93087 -0.00000 -0.00001 0.00001 0.00000 1.93087 A22 1.93934 -0.00000 -0.00000 -0.00001 -0.00001 1.93932 A23 1.89140 -0.00000 0.00001 -0.00001 -0.00000 1.89140 A24 1.87939 -0.00000 0.00000 -0.00001 -0.00001 1.87938 A25 1.88256 0.00000 0.00001 -0.00001 -0.00001 1.88255 D1 1.04494 0.00000 -0.00025 -0.00001 -0.00026 1.04468 D2 -3.09514 -0.00000 -0.00028 -0.00002 -0.00031 -3.09544 D3 -1.05196 -0.00000 -0.00026 -0.00007 -0.00033 -1.05229 D4 -3.13200 -0.00000 -0.00002 -0.00002 -0.00004 -3.13204 D5 -1.04237 -0.00000 0.00000 -0.00003 -0.00003 -1.04240 D6 1.04634 -0.00000 -0.00002 -0.00001 -0.00003 1.04631 D7 1.06790 0.00000 0.00003 -0.00001 0.00001 1.06791 D8 -3.12566 0.00000 0.00005 -0.00002 0.00002 -3.12563 D9 -1.03694 0.00000 0.00002 0.00000 0.00002 -1.03692 D10 -1.02809 0.00000 0.00005 0.00000 0.00005 -1.02805 D11 1.06153 0.00000 0.00007 -0.00001 0.00006 1.06159 D12 -3.13293 0.00000 0.00004 0.00002 0.00006 -3.13287 D13 1.06495 -0.00000 0.00009 -0.00005 0.00005 1.06500 D14 -3.07965 0.00000 0.00008 -0.00002 0.00006 -3.07959 D15 -1.06680 0.00000 0.00007 0.00001 0.00008 -1.06672 D16 -3.09283 0.00000 0.00005 -0.00002 0.00003 -3.09280 D17 -0.95425 0.00000 0.00004 0.00001 0.00005 -0.95420 D18 1.05861 0.00000 0.00003 0.00004 0.00006 1.05867 D19 -0.99178 -0.00000 0.00002 -0.00000 0.00002 -0.99176 D20 1.14680 -0.00000 0.00001 0.00002 0.00003 1.14683 D21 -3.12353 -0.00000 -0.00001 0.00006 0.00005 -3.12348 D22 -3.12784 0.00000 -0.00001 0.00007 0.00007 -3.12777 D23 -1.02681 0.00000 -0.00000 0.00009 0.00009 -1.02673 D24 1.06382 0.00000 -0.00001 0.00007 0.00007 1.06388 D25 1.03431 0.00000 -0.00002 0.00008 0.00006 1.03437 D26 3.13533 0.00000 -0.00002 0.00010 0.00008 3.13542 D27 -1.05722 0.00000 -0.00002 0.00008 0.00006 -1.05716 D28 -1.01482 -0.00000 0.00005 -0.00002 0.00002 -1.01480 D29 1.08621 -0.00000 0.00005 -0.00001 0.00004 1.08625 D30 -3.10635 -0.00000 0.00005 -0.00002 0.00002 -3.10632 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000084 0.001200 YES Predicted change in Energy=-2.366452D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4318 -DE/DX = 0.0 ! ! R2 R(1,4) 1.53 -DE/DX = 0.0 ! ! R3 R(1,8) 1.5295 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1048 -DE/DX = 0.0 ! ! R5 R(2,3) 0.9695 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0964 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0979 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0958 -DE/DX = 0.0 ! ! R9 R(8,9) 1.5313 -DE/DX = 0.0 ! ! R10 R(8,13) 1.0982 -DE/DX = 0.0 ! ! R11 R(8,14) 1.0985 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0958 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0936 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.8739 -DE/DX = 0.0 ! ! A2 A(2,1,8) 106.6823 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.527 -DE/DX = 0.0 ! ! A4 A(4,1,8) 112.4851 -DE/DX = 0.0 ! ! A5 A(4,1,15) 108.8523 -DE/DX = 0.0 ! ! A6 A(8,1,15) 108.3509 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.6587 -DE/DX = 0.0 ! ! A8 A(1,4,5) 111.2753 -DE/DX = 0.0 ! ! A9 A(1,4,6) 110.9894 -DE/DX = 0.0 ! ! A10 A(1,4,7) 110.3058 -DE/DX = 0.0 ! ! A11 A(5,4,6) 107.5441 -DE/DX = 0.0 ! ! A12 A(5,4,7) 108.5982 -DE/DX = 0.0 ! ! A13 A(6,4,7) 108.0106 -DE/DX = 0.0 ! ! A14 A(1,8,9) 113.485 -DE/DX = 0.0 ! ! A15 A(1,8,13) 108.2751 -DE/DX = 0.0 ! ! A16 A(1,8,14) 108.0071 -DE/DX = 0.0 ! ! A17 A(9,8,13) 110.0829 -DE/DX = 0.0 ! ! A18 A(9,8,14) 109.9275 -DE/DX = 0.0 ! ! A19 A(13,8,14) 106.8214 -DE/DX = 0.0 ! ! A20 A(8,9,10) 111.0527 -DE/DX = 0.0 ! ! A21 A(8,9,11) 110.6306 -DE/DX = 0.0 ! ! A22 A(8,9,12) 111.1158 -DE/DX = 0.0 ! ! A23 A(10,9,11) 108.3691 -DE/DX = 0.0 ! ! A24 A(10,9,12) 107.681 -DE/DX = 0.0 ! ! A25 A(11,9,12) 107.8626 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 59.8709 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) -177.3384 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -60.273 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -179.4506 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -59.7237 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 59.951 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 61.186 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -179.0871 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) -59.4124 -DE/DX = 0.0 ! ! D10 D(15,1,4,5) -58.9054 -DE/DX = 0.0 ! ! D11 D(15,1,4,6) 60.8215 -DE/DX = 0.0 ! ! D12 D(15,1,4,7) -179.5039 -DE/DX = 0.0 ! ! D13 D(2,1,8,9) 61.0172 -DE/DX = 0.0 ! ! D14 D(2,1,8,13) -176.4511 -DE/DX = 0.0 ! ! D15 D(2,1,8,14) -61.1229 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) -177.206 -DE/DX = 0.0 ! ! D17 D(4,1,8,13) -54.6743 -DE/DX = 0.0 ! ! D18 D(4,1,8,14) 60.6539 -DE/DX = 0.0 ! ! D19 D(15,1,8,9) -56.825 -DE/DX = 0.0 ! ! D20 D(15,1,8,13) 65.7067 -DE/DX = 0.0 ! ! D21 D(15,1,8,14) -178.9651 -DE/DX = 0.0 ! ! D22 D(1,8,9,10) -179.2121 -DE/DX = 0.0 ! ! D23 D(1,8,9,11) -58.8321 -DE/DX = 0.0 ! ! D24 D(1,8,9,12) 60.9522 -DE/DX = 0.0 ! ! D25 D(13,8,9,10) 59.2614 -DE/DX = 0.0 ! ! D26 D(13,8,9,11) 179.6413 -DE/DX = 0.0 ! ! D27 D(13,8,9,12) -60.5743 -DE/DX = 0.0 ! ! D28 D(14,8,9,10) -58.1448 -DE/DX = 0.0 ! ! D29 D(14,8,9,11) 62.2352 -DE/DX = 0.0 ! ! D30 D(14,8,9,12) -177.9805 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.012892 -0.031274 0.020995 2 8 0 -0.024292 -0.036654 1.452297 3 1 0 0.891570 -0.028377 1.770331 4 6 0 0.757016 -1.258298 -0.509628 5 1 0 0.797838 -1.255792 -1.605259 6 1 0 1.790554 -1.281725 -0.139991 7 1 0 0.258578 -2.177062 -0.180563 8 6 0 -1.439335 0.023544 -0.455731 9 6 0 -2.186399 1.277810 0.006446 10 1 0 -3.224408 1.269548 -0.344713 11 1 0 -2.192395 1.342403 1.098127 12 1 0 -1.710391 2.187094 -0.381937 13 1 0 -1.444279 -0.035716 -1.552304 14 1 0 -1.952087 -0.874994 -0.086513 15 1 0 0.529319 0.879493 -0.331559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431795 0.000000 3 H 1.957615 0.969545 0.000000 4 C 1.529989 2.439673 2.594036 0.000000 5 H 2.181808 3.392764 3.593040 1.096394 0.000000 6 H 2.179364 2.716478 2.455277 1.097899 1.770076 7 H 2.169192 2.706953 2.970440 1.095834 1.780252 8 C 1.529457 2.376245 3.223533 2.543616 2.821889 9 C 2.559452 2.914277 3.780385 3.919422 4.233486 10 H 3.507990 3.895658 4.806172 4.718997 4.913734 11 H 2.812560 2.593821 3.441182 4.248240 4.795874 12 H 2.837819 3.339521 4.038659 4.239708 4.431839 13 H 2.144443 3.323250 4.061544 2.725358 2.553132 14 H 2.141160 2.605214 3.500144 2.768607 3.164441 15 H 1.104757 2.080374 2.318059 2.157245 2.500771 6 7 8 9 10 6 H 0.000000 7 H 1.774888 0.000000 8 C 3.497943 2.793080 0.000000 9 C 4.731683 4.236630 1.531305 0.000000 10 H 5.630342 4.902781 2.179756 1.095829 0.000000 11 H 4.927765 4.475372 2.172778 1.093607 1.775428 12 H 4.934355 4.791999 2.181712 1.097372 1.770741 13 H 3.743169 3.060517 1.098184 2.169284 2.516118 14 H 3.765057 2.567347 1.098457 2.167512 2.506896 15 H 2.509637 3.072236 2.150271 2.765507 3.773961 11 12 13 14 15 11 H 0.000000 12 H 1.770994 0.000000 13 H 3.079557 2.526155 0.000000 14 H 2.525464 3.085787 1.763746 0.000000 15 H 3.109021 2.593965 2.494577 3.048876 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480555 0.032987 0.324108 2 8 0 -0.472029 1.358819 -0.216389 3 1 0 -1.214366 1.841970 0.177966 4 6 0 -1.794556 -0.679980 -0.001384 5 1 0 -1.812052 -1.692875 0.417923 6 1 0 -2.651565 -0.134549 0.415058 7 1 0 -1.931382 -0.748508 -1.086480 8 6 0 0.735879 -0.687057 -0.259898 9 6 0 2.069072 -0.030356 0.109200 10 1 0 2.910948 -0.568945 -0.340255 11 1 0 2.097579 1.005957 -0.238965 12 1 0 2.219322 -0.024500 1.196221 13 1 0 0.719428 -1.728533 0.088047 14 1 0 0.621969 -0.714953 -1.352076 15 1 0 -0.362694 0.080826 1.421518 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0916802 3.4266205 2.6606183 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13646 -10.23061 -10.17528 -10.17509 -10.16459 Alpha occ. eigenvalues -- -1.00933 -0.77867 -0.71995 -0.63147 -0.57013 Alpha occ. eigenvalues -- -0.50993 -0.44067 -0.42895 -0.41575 -0.39956 Alpha occ. eigenvalues -- -0.37337 -0.34784 -0.34248 -0.33286 -0.30954 Alpha occ. eigenvalues -- -0.26108 Alpha virt. eigenvalues -- 0.07130 0.12117 0.12541 0.14046 0.14939 Alpha virt. eigenvalues -- 0.17492 0.18013 0.18557 0.18903 0.20592 Alpha virt. eigenvalues -- 0.24344 0.24825 0.26202 0.26482 0.49924 Alpha virt. eigenvalues -- 0.51527 0.55270 0.57680 0.58557 0.60462 Alpha virt. eigenvalues -- 0.64176 0.64612 0.70749 0.75282 0.77935 Alpha virt. eigenvalues -- 0.81843 0.85206 0.86194 0.89041 0.90795 Alpha virt. eigenvalues -- 0.91603 0.92471 0.93379 0.94990 0.96469 Alpha virt. eigenvalues -- 0.97857 0.99556 1.04683 1.06659 1.20231 Alpha virt. eigenvalues -- 1.31159 1.38575 1.40864 1.51216 1.57277 Alpha virt. eigenvalues -- 1.62004 1.71164 1.77377 1.78393 1.85614 Alpha virt. eigenvalues -- 1.88742 1.90597 1.94786 2.01076 2.01512 Alpha virt. eigenvalues -- 2.08533 2.17254 2.18767 2.24408 2.26057 Alpha virt. eigenvalues -- 2.32035 2.38126 2.40655 2.45721 2.55315 Alpha virt. eigenvalues -- 2.58484 2.67806 2.76976 2.88780 3.75758 Alpha virt. eigenvalues -- 4.15691 4.25494 4.39341 4.54593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.699557 0.244084 -0.023557 0.365732 -0.022054 -0.027317 2 O 0.244084 8.283440 0.229385 -0.048361 0.003763 -0.001623 3 H -0.023557 0.229385 0.404802 -0.003639 -0.000132 0.005161 4 C 0.365732 -0.048361 -0.003639 5.192411 0.342368 0.362340 5 H -0.022054 0.003763 -0.000132 0.342368 0.586653 -0.028950 6 H -0.027317 -0.001623 0.005161 0.362340 -0.028950 0.591745 7 H -0.028621 0.002068 -0.000627 0.365516 -0.025988 -0.032162 8 C 0.390542 -0.058192 0.008072 -0.047000 -0.002245 0.004975 9 C -0.036036 -0.001934 0.000070 0.005152 -0.000146 -0.000169 10 H 0.004207 0.000113 0.000006 -0.000122 -0.000006 0.000002 11 H -0.007466 0.009611 -0.000465 0.000262 -0.000010 0.000000 12 H -0.004486 -0.000291 -0.000040 -0.000000 0.000003 0.000001 13 H -0.036513 0.003370 -0.000316 -0.002135 0.002663 -0.000027 14 H -0.033779 0.000761 -0.000148 -0.008315 0.000340 -0.000096 15 H 0.367534 -0.041499 -0.004974 -0.065994 0.001943 -0.004435 7 8 9 10 11 12 1 C -0.028621 0.390542 -0.036036 0.004207 -0.007466 -0.004486 2 O 0.002068 -0.058192 -0.001934 0.000113 0.009611 -0.000291 3 H -0.000627 0.008072 0.000070 0.000006 -0.000465 -0.000040 4 C 0.365516 -0.047000 0.005152 -0.000122 0.000262 -0.000000 5 H -0.025988 -0.002245 -0.000146 -0.000006 -0.000010 0.000003 6 H -0.032162 0.004975 -0.000169 0.000002 0.000000 0.000001 7 H 0.561196 -0.008564 -0.000025 -0.000000 0.000006 0.000010 8 C -0.008564 5.012801 0.371432 -0.028736 -0.033611 -0.036123 9 C -0.000025 0.371432 5.062510 0.371505 0.380644 0.375298 10 H -0.000000 -0.028736 0.371505 0.584019 -0.029941 -0.032408 11 H 0.000006 -0.033611 0.380644 -0.029941 0.540342 -0.030054 12 H 0.000010 -0.036123 0.375298 -0.032408 -0.030054 0.586801 13 H 0.000154 0.365556 -0.037249 -0.003080 0.005030 -0.004128 14 H 0.005980 0.364634 -0.038265 -0.003151 -0.003512 0.005187 15 H 0.006329 -0.055415 -0.007303 -0.000085 0.000122 0.005688 13 14 15 1 C -0.036513 -0.033779 0.367534 2 O 0.003370 0.000761 -0.041499 3 H -0.000316 -0.000148 -0.004974 4 C -0.002135 -0.008315 -0.065994 5 H 0.002663 0.000340 0.001943 6 H -0.000027 -0.000096 -0.004435 7 H 0.000154 0.005980 0.006329 8 C 0.365556 0.364634 -0.055415 9 C -0.037249 -0.038265 -0.007303 10 H -0.003080 -0.003151 -0.000085 11 H 0.005030 -0.003512 0.000122 12 H -0.004128 0.005187 0.005688 13 H 0.614047 -0.034643 -0.000435 14 H -0.034643 0.597896 0.007198 15 H -0.000435 0.007198 0.685353 Mulliken charges: 1 1 C 0.148173 2 O -0.624695 3 H 0.386404 4 C -0.458214 5 H 0.141797 6 H 0.130555 7 H 0.154729 8 C -0.248124 9 C -0.445483 10 H 0.137678 11 H 0.169042 12 H 0.134544 13 H 0.127708 14 H 0.139913 15 H 0.105972 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.254145 2 O -0.238291 4 C -0.031132 8 C 0.019497 9 C -0.004219 Electronic spatial extent (au): = 523.3007 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1018 Y= -0.4349 Z= 0.9340 Tot= 1.5085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4101 YY= -32.4723 ZZ= -33.0908 XY= -2.3502 XZ= -1.0207 YZ= 1.4890 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9143 YY= -0.1479 ZZ= -0.7664 XY= -2.3502 XZ= -1.0207 YZ= 1.4890 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8444 YYY= 9.5370 ZZZ= -0.8743 XYY= -5.9026 XXY= 6.5505 XXZ= 0.0799 XZZ= -0.8117 YZZ= 1.5351 YYZ= 2.5115 XYZ= -1.4421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -454.9807 YYYY= -157.0823 ZZZZ= -69.7592 XXXY= -14.3537 XXXZ= -4.2490 YYYX= -14.4148 YYYZ= 0.8696 ZZZX= 1.7173 ZZZY= 0.6171 XXYY= -95.6766 XXZZ= -86.9191 YYZZ= -41.2742 XXYZ= 1.7201 YYXZ= -3.3120 ZZXY= -1.2288 N-N= 1.930038497075D+02 E-N=-9.294832403129D+02 KE= 2.314470107466D+02 B after Tr= -0.003334 0.010012 0.006710 Rot= 0.999993 0.003523 -0.000415 -0.001161 Ang= 0.43 deg. Final structure in terms of initial Z-matrix: C O,1,B1 H,2,B2,1,A1 C,1,B3,2,A2,3,D1,0 H,4,B4,1,A3,2,D2,0 H,4,B5,1,A4,2,D3,0 H,4,B6,1,A5,2,D4,0 C,1,B7,2,A6,3,D5,0 C,8,B8,1,A7,2,D6,0 H,9,B9,8,A8,1,D7,0 H,9,B10,8,A9,1,D8,0 H,9,B11,8,A10,1,D9,0 H,8,B12,1,A11,2,D10,0 H,8,B13,1,A12,2,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.43179541 B2=0.96954456 B3=1.52998914 B4=1.09639394 B5=1.09789921 B6=1.09583408 B7=1.52945654 B8=1.53130485 B9=1.09582947 B10=1.09360687 B11=1.0973715 B12=1.09818398 B13=1.09845677 B14=1.10475701 A1=107.65866821 A2=110.87394132 A3=111.27529769 A4=110.98944561 A5=110.30583863 A6=106.68228252 A7=113.48496848 A8=111.05270115 A9=110.63055749 A10=111.11577706 A11=108.27509578 A12=108.00711793 A13=109.52704367 D1=59.87093391 D2=-179.45055605 D3=-59.72367157 D4=59.95098506 D5=-177.33837399 D6=61.01719855 D7=-179.21211983 D8=-58.83214836 D9=60.95218031 D10=-176.45110475 D11=-61.12291659 D12=-60.27304017 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C4H10O1\BESSELMAN\30-Sep-201 9\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C4H10O (S)-2-butano l\\0,1\C,0.0128923365,-0.0312742928,0.0209951148\O,-0.0242923387,-0.03 66540189,1.4522974799\H,0.891569507,-0.0283771578,1.7703308613\C,0.757 0156906,-1.2582977754,-0.5096277006\H,0.797838044,-1.2557924282,-1.605 2585366\H,1.7905544223,-1.2817250009,-0.1399906816\H,0.2585782507,-2.1 770624909,-0.1805625985\C,-1.4393351504,0.0235440443,-0.45573079\C,-2. 186399321,1.2778098154,0.0064456268\H,-3.2244078936,1.2695482329,-0.34 4712721\H,-2.1923948854,1.3424034889,1.0981267611\H,-1.710390619,2.187 0944308,-0.3819374595\H,-1.4442794054,-0.0357161651,-1.5523035539\H,-1 .9520869613,-0.8749940606,-0.086512513\H,0.5293186241,0.8794931545,-0. 3315592669\\Version=ES64L-G16RevC.01\State=1-A\HF=-233.6671447\RMSD=3. 599e-09\RMSF=3.808e-06\Dipole=0.5190252,-0.0275088,-0.2864739\Quadrupo le=1.7613337,-0.8823234,-0.8790103,0.2253422,1.6959496,-0.0003159\PG=C 01 [X(C4H10O1)]\\@ The archive entry for this job was punched. NO SCIENCE HAS EVER MADE MORE RAPID PROGRESS IN A SHORTER TIME THAN CHEMISTRY. -- MARTIN HEINRICH KLOPROTH, 1791 (FIRST PROFESSOR OF CHEMISTRY AT THE UNIVERSITY OF BERLIN) Job cpu time: 0 days 0 hours 5 minutes 35.8 seconds. Elapsed time: 0 days 0 hours 5 minutes 36.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 06:20:51 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/417759/Gau-28165.chk" -------------------- C4H10O (S)-2-butanol -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0128923365,-0.0312742928,0.0209951148 O,0,-0.0242923387,-0.0366540189,1.4522974799 H,0,0.891569507,-0.0283771578,1.7703308613 C,0,0.7570156906,-1.2582977754,-0.5096277006 H,0,0.797838044,-1.2557924282,-1.6052585366 H,0,1.7905544223,-1.2817250009,-0.1399906816 H,0,0.2585782507,-2.1770624909,-0.1805625985 C,0,-1.4393351504,0.0235440443,-0.45573079 C,0,-2.186399321,1.2778098154,0.0064456268 H,0,-3.2244078936,1.2695482329,-0.344712721 H,0,-2.1923948854,1.3424034889,1.0981267611 H,0,-1.710390619,2.1870944308,-0.3819374595 H,0,-1.4442794054,-0.0357161651,-1.5523035539 H,0,-1.9520869613,-0.8749940606,-0.086512513 H,0,0.5293186241,0.8794931545,-0.3315592669 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4318 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.53 calculate D2E/DX2 analytically ! ! R3 R(1,8) 1.5295 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.1048 calculate D2E/DX2 analytically ! ! R5 R(2,3) 0.9695 calculate D2E/DX2 analytically ! ! R6 R(4,5) 1.0964 calculate D2E/DX2 analytically ! ! R7 R(4,6) 1.0979 calculate D2E/DX2 analytically ! ! R8 R(4,7) 1.0958 calculate D2E/DX2 analytically ! ! R9 R(8,9) 1.5313 calculate D2E/DX2 analytically ! ! R10 R(8,13) 1.0982 calculate D2E/DX2 analytically ! ! R11 R(8,14) 1.0985 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.0958 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0936 calculate D2E/DX2 analytically ! ! R14 R(9,12) 1.0974 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 110.8739 calculate D2E/DX2 analytically ! ! A2 A(2,1,8) 106.6823 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 109.527 calculate D2E/DX2 analytically ! ! A4 A(4,1,8) 112.4851 calculate D2E/DX2 analytically ! ! A5 A(4,1,15) 108.8523 calculate D2E/DX2 analytically ! ! A6 A(8,1,15) 108.3509 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 107.6587 calculate D2E/DX2 analytically ! ! A8 A(1,4,5) 111.2753 calculate D2E/DX2 analytically ! ! A9 A(1,4,6) 110.9894 calculate D2E/DX2 analytically ! ! A10 A(1,4,7) 110.3058 calculate D2E/DX2 analytically ! ! A11 A(5,4,6) 107.5441 calculate D2E/DX2 analytically ! ! A12 A(5,4,7) 108.5982 calculate D2E/DX2 analytically ! ! A13 A(6,4,7) 108.0106 calculate D2E/DX2 analytically ! ! A14 A(1,8,9) 113.485 calculate D2E/DX2 analytically ! ! A15 A(1,8,13) 108.2751 calculate D2E/DX2 analytically ! ! A16 A(1,8,14) 108.0071 calculate D2E/DX2 analytically ! ! A17 A(9,8,13) 110.0829 calculate D2E/DX2 analytically ! ! A18 A(9,8,14) 109.9275 calculate D2E/DX2 analytically ! ! A19 A(13,8,14) 106.8214 calculate D2E/DX2 analytically ! ! A20 A(8,9,10) 111.0527 calculate D2E/DX2 analytically ! ! A21 A(8,9,11) 110.6306 calculate D2E/DX2 analytically ! ! A22 A(8,9,12) 111.1158 calculate D2E/DX2 analytically ! ! A23 A(10,9,11) 108.3691 calculate D2E/DX2 analytically ! ! A24 A(10,9,12) 107.681 calculate D2E/DX2 analytically ! ! A25 A(11,9,12) 107.8626 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 59.8709 calculate D2E/DX2 analytically ! ! D2 D(8,1,2,3) -177.3384 calculate D2E/DX2 analytically ! ! D3 D(15,1,2,3) -60.273 calculate D2E/DX2 analytically ! ! D4 D(2,1,4,5) -179.4506 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,6) -59.7237 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,7) 59.951 calculate D2E/DX2 analytically ! ! D7 D(8,1,4,5) 61.186 calculate D2E/DX2 analytically ! ! D8 D(8,1,4,6) -179.0871 calculate D2E/DX2 analytically ! ! D9 D(8,1,4,7) -59.4124 calculate D2E/DX2 analytically ! ! D10 D(15,1,4,5) -58.9054 calculate D2E/DX2 analytically ! ! D11 D(15,1,4,6) 60.8215 calculate D2E/DX2 analytically ! ! D12 D(15,1,4,7) -179.5039 calculate D2E/DX2 analytically ! ! D13 D(2,1,8,9) 61.0172 calculate D2E/DX2 analytically ! ! D14 D(2,1,8,13) -176.4511 calculate D2E/DX2 analytically ! ! D15 D(2,1,8,14) -61.1229 calculate D2E/DX2 analytically ! ! D16 D(4,1,8,9) -177.206 calculate D2E/DX2 analytically ! ! D17 D(4,1,8,13) -54.6743 calculate D2E/DX2 analytically ! ! D18 D(4,1,8,14) 60.6539 calculate D2E/DX2 analytically ! ! D19 D(15,1,8,9) -56.825 calculate D2E/DX2 analytically ! ! D20 D(15,1,8,13) 65.7067 calculate D2E/DX2 analytically ! ! D21 D(15,1,8,14) -178.9651 calculate D2E/DX2 analytically ! ! D22 D(1,8,9,10) -179.2121 calculate D2E/DX2 analytically ! ! D23 D(1,8,9,11) -58.8321 calculate D2E/DX2 analytically ! ! D24 D(1,8,9,12) 60.9522 calculate D2E/DX2 analytically ! ! D25 D(13,8,9,10) 59.2614 calculate D2E/DX2 analytically ! ! D26 D(13,8,9,11) 179.6413 calculate D2E/DX2 analytically ! ! D27 D(13,8,9,12) -60.5743 calculate D2E/DX2 analytically ! ! D28 D(14,8,9,10) -58.1448 calculate D2E/DX2 analytically ! ! D29 D(14,8,9,11) 62.2352 calculate D2E/DX2 analytically ! ! D30 D(14,8,9,12) -177.9805 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 0.012892 -0.031274 0.020995 2 8 0 -0.024292 -0.036654 1.452297 3 1 0 0.891570 -0.028377 1.770331 4 6 0 0.757016 -1.258298 -0.509628 5 1 0 0.797838 -1.255792 -1.605259 6 1 0 1.790554 -1.281725 -0.139991 7 1 0 0.258578 -2.177062 -0.180563 8 6 0 -1.439335 0.023544 -0.455731 9 6 0 -2.186399 1.277810 0.006446 10 1 0 -3.224408 1.269548 -0.344713 11 1 0 -2.192395 1.342403 1.098127 12 1 0 -1.710391 2.187094 -0.381937 13 1 0 -1.444279 -0.035716 -1.552304 14 1 0 -1.952087 -0.874994 -0.086513 15 1 0 0.529319 0.879493 -0.331559 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.431795 0.000000 3 H 1.957615 0.969545 0.000000 4 C 1.529989 2.439673 2.594036 0.000000 5 H 2.181808 3.392764 3.593040 1.096394 0.000000 6 H 2.179364 2.716478 2.455277 1.097899 1.770076 7 H 2.169192 2.706953 2.970440 1.095834 1.780252 8 C 1.529457 2.376245 3.223533 2.543616 2.821889 9 C 2.559452 2.914277 3.780385 3.919422 4.233486 10 H 3.507990 3.895658 4.806172 4.718997 4.913734 11 H 2.812560 2.593821 3.441182 4.248240 4.795874 12 H 2.837819 3.339521 4.038659 4.239708 4.431839 13 H 2.144443 3.323250 4.061544 2.725358 2.553132 14 H 2.141160 2.605214 3.500144 2.768607 3.164441 15 H 1.104757 2.080374 2.318059 2.157245 2.500771 6 7 8 9 10 6 H 0.000000 7 H 1.774888 0.000000 8 C 3.497943 2.793080 0.000000 9 C 4.731683 4.236630 1.531305 0.000000 10 H 5.630342 4.902781 2.179756 1.095829 0.000000 11 H 4.927765 4.475372 2.172778 1.093607 1.775428 12 H 4.934355 4.791999 2.181712 1.097372 1.770741 13 H 3.743169 3.060517 1.098184 2.169284 2.516118 14 H 3.765057 2.567347 1.098457 2.167512 2.506896 15 H 2.509637 3.072236 2.150271 2.765507 3.773961 11 12 13 14 15 11 H 0.000000 12 H 1.770994 0.000000 13 H 3.079557 2.526155 0.000000 14 H 2.525464 3.085787 1.763746 0.000000 15 H 3.109021 2.593965 2.494577 3.048876 0.000000 Stoichiometry C4H10O Framework group C1[X(C4H10O)] Deg. of freedom 39 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.480555 0.032987 0.324108 2 8 0 -0.472029 1.358819 -0.216389 3 1 0 -1.214366 1.841970 0.177966 4 6 0 -1.794556 -0.679980 -0.001384 5 1 0 -1.812052 -1.692875 0.417923 6 1 0 -2.651565 -0.134549 0.415058 7 1 0 -1.931382 -0.748508 -1.086480 8 6 0 0.735879 -0.687057 -0.259898 9 6 0 2.069072 -0.030356 0.109200 10 1 0 2.910948 -0.568945 -0.340255 11 1 0 2.097579 1.005957 -0.238965 12 1 0 2.219322 -0.024500 1.196221 13 1 0 0.719428 -1.728533 0.088047 14 1 0 0.621969 -0.714953 -1.352076 15 1 0 -0.362694 0.080826 1.421518 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0916802 3.4266205 2.6606183 Standard basis: 6-31G(d) (6D, 7F) There are 95 symmetry adapted cartesian basis functions of A symmetry. There are 95 symmetry adapted basis functions of A symmetry. 95 basis functions, 180 primitive gaussians, 95 cartesian basis functions 21 alpha electrons 21 beta electrons nuclear repulsion energy 193.0038497075 Hartrees. NAtoms= 15 NActive= 15 NUniq= 15 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 95 RedAO= T EigKep= 3.81D-03 NBF= 95 NBsUse= 95 1.00D-06 EigRej= -1.00D+00 NBFU= 95 Initial guess from the checkpoint file: "/scratch/webmo-13362/417759/Gau-28165.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=11319358. 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) = -233.667144749 A.U. after 1 cycles NFock= 1 Conv=0.99D-09 -V/T= 2.0096 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 95 NBasis= 95 NAE= 21 NBE= 21 NFC= 0 NFV= 0 NROrb= 95 NOA= 21 NOB= 21 NVA= 74 NVB= 74 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 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=11331446. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 3.24D-15 2.08D-09 XBig12= 2.73D+01 1.39D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 3.24D-15 2.08D-09 XBig12= 8.01D-01 1.36D-01. 45 vectors produced by pass 2 Test12= 3.24D-15 2.08D-09 XBig12= 6.82D-03 1.30D-02. 45 vectors produced by pass 3 Test12= 3.24D-15 2.08D-09 XBig12= 1.02D-05 4.46D-04. 45 vectors produced by pass 4 Test12= 3.24D-15 2.08D-09 XBig12= 7.15D-09 1.17D-05. 13 vectors produced by pass 5 Test12= 3.24D-15 2.08D-09 XBig12= 3.97D-12 2.20D-07. 3 vectors produced by pass 6 Test12= 3.24D-15 2.08D-09 XBig12= 1.80D-15 4.96D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 241 with 48 vectors. Isotropic polarizability for W= 0.000000 47.37 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.13646 -10.23061 -10.17528 -10.17509 -10.16459 Alpha occ. eigenvalues -- -1.00933 -0.77867 -0.71995 -0.63147 -0.57013 Alpha occ. eigenvalues -- -0.50993 -0.44067 -0.42895 -0.41575 -0.39956 Alpha occ. eigenvalues -- -0.37337 -0.34784 -0.34248 -0.33286 -0.30954 Alpha occ. eigenvalues -- -0.26108 Alpha virt. eigenvalues -- 0.07130 0.12117 0.12541 0.14046 0.14939 Alpha virt. eigenvalues -- 0.17492 0.18013 0.18557 0.18903 0.20592 Alpha virt. eigenvalues -- 0.24344 0.24825 0.26202 0.26482 0.49924 Alpha virt. eigenvalues -- 0.51527 0.55270 0.57680 0.58557 0.60462 Alpha virt. eigenvalues -- 0.64176 0.64612 0.70749 0.75282 0.77935 Alpha virt. eigenvalues -- 0.81843 0.85206 0.86194 0.89041 0.90795 Alpha virt. eigenvalues -- 0.91603 0.92471 0.93379 0.94990 0.96469 Alpha virt. eigenvalues -- 0.97857 0.99556 1.04683 1.06659 1.20231 Alpha virt. eigenvalues -- 1.31159 1.38575 1.40864 1.51216 1.57277 Alpha virt. eigenvalues -- 1.62004 1.71164 1.77377 1.78393 1.85614 Alpha virt. eigenvalues -- 1.88742 1.90597 1.94786 2.01076 2.01512 Alpha virt. eigenvalues -- 2.08533 2.17254 2.18767 2.24408 2.26057 Alpha virt. eigenvalues -- 2.32035 2.38126 2.40655 2.45721 2.55315 Alpha virt. eigenvalues -- 2.58484 2.67806 2.76976 2.88780 3.75758 Alpha virt. eigenvalues -- 4.15691 4.25494 4.39341 4.54593 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.699557 0.244084 -0.023557 0.365732 -0.022054 -0.027317 2 O 0.244084 8.283440 0.229385 -0.048361 0.003763 -0.001623 3 H -0.023557 0.229385 0.404802 -0.003639 -0.000132 0.005161 4 C 0.365732 -0.048361 -0.003639 5.192411 0.342368 0.362340 5 H -0.022054 0.003763 -0.000132 0.342368 0.586653 -0.028950 6 H -0.027317 -0.001623 0.005161 0.362340 -0.028950 0.591745 7 H -0.028621 0.002068 -0.000627 0.365516 -0.025988 -0.032162 8 C 0.390542 -0.058192 0.008072 -0.047000 -0.002245 0.004975 9 C -0.036036 -0.001934 0.000070 0.005152 -0.000146 -0.000169 10 H 0.004207 0.000113 0.000006 -0.000122 -0.000006 0.000002 11 H -0.007466 0.009611 -0.000465 0.000262 -0.000010 0.000000 12 H -0.004486 -0.000291 -0.000040 -0.000000 0.000003 0.000001 13 H -0.036513 0.003370 -0.000316 -0.002135 0.002663 -0.000027 14 H -0.033779 0.000761 -0.000148 -0.008315 0.000340 -0.000096 15 H 0.367534 -0.041499 -0.004974 -0.065994 0.001943 -0.004435 7 8 9 10 11 12 1 C -0.028621 0.390542 -0.036036 0.004207 -0.007466 -0.004486 2 O 0.002068 -0.058192 -0.001934 0.000113 0.009611 -0.000291 3 H -0.000627 0.008072 0.000070 0.000006 -0.000465 -0.000040 4 C 0.365516 -0.047000 0.005152 -0.000122 0.000262 -0.000000 5 H -0.025988 -0.002245 -0.000146 -0.000006 -0.000010 0.000003 6 H -0.032162 0.004975 -0.000169 0.000002 0.000000 0.000001 7 H 0.561196 -0.008564 -0.000025 -0.000000 0.000006 0.000010 8 C -0.008564 5.012802 0.371432 -0.028736 -0.033611 -0.036123 9 C -0.000025 0.371432 5.062510 0.371505 0.380644 0.375298 10 H -0.000000 -0.028736 0.371505 0.584019 -0.029941 -0.032408 11 H 0.000006 -0.033611 0.380644 -0.029941 0.540342 -0.030054 12 H 0.000010 -0.036123 0.375298 -0.032408 -0.030054 0.586800 13 H 0.000154 0.365556 -0.037249 -0.003080 0.005030 -0.004128 14 H 0.005980 0.364634 -0.038265 -0.003151 -0.003512 0.005187 15 H 0.006329 -0.055415 -0.007303 -0.000085 0.000122 0.005688 13 14 15 1 C -0.036513 -0.033779 0.367534 2 O 0.003370 0.000761 -0.041499 3 H -0.000316 -0.000148 -0.004974 4 C -0.002135 -0.008315 -0.065994 5 H 0.002663 0.000340 0.001943 6 H -0.000027 -0.000096 -0.004435 7 H 0.000154 0.005980 0.006329 8 C 0.365556 0.364634 -0.055415 9 C -0.037249 -0.038265 -0.007303 10 H -0.003080 -0.003151 -0.000085 11 H 0.005030 -0.003512 0.000122 12 H -0.004128 0.005187 0.005688 13 H 0.614047 -0.034643 -0.000435 14 H -0.034643 0.597896 0.007198 15 H -0.000435 0.007198 0.685353 Mulliken charges: 1 1 C 0.148173 2 O -0.624695 3 H 0.386404 4 C -0.458214 5 H 0.141797 6 H 0.130555 7 H 0.154729 8 C -0.248124 9 C -0.445483 10 H 0.137678 11 H 0.169042 12 H 0.134544 13 H 0.127708 14 H 0.139913 15 H 0.105972 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.254145 2 O -0.238291 4 C -0.031132 8 C 0.019497 9 C -0.004219 APT charges: 1 1 C 0.534227 2 O -0.597020 3 H 0.223975 4 C 0.023268 5 H -0.019639 6 H -0.046049 7 H -0.014283 8 C 0.096353 9 C 0.079098 10 H -0.040228 11 H 0.002919 12 H -0.034197 13 H -0.047866 14 H -0.043223 15 H -0.117335 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.416892 2 O -0.373045 4 C -0.056702 8 C 0.005264 9 C 0.007592 Electronic spatial extent (au): = 523.3007 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.1018 Y= -0.4349 Z= 0.9340 Tot= 1.5085 Quadrupole moment (field-independent basis, Debye-Ang): XX= -31.4101 YY= -32.4723 ZZ= -33.0908 XY= -2.3502 XZ= -1.0207 YZ= 1.4890 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.9143 YY= -0.1479 ZZ= -0.7664 XY= -2.3502 XZ= -1.0207 YZ= 1.4890 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.8444 YYY= 9.5370 ZZZ= -0.8743 XYY= -5.9026 XXY= 6.5505 XXZ= 0.0799 XZZ= -0.8117 YZZ= 1.5351 YYZ= 2.5115 XYZ= -1.4421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -454.9807 YYYY= -157.0823 ZZZZ= -69.7592 XXXY= -14.3537 XXXZ= -4.2490 YYYX= -14.4148 YYYZ= 0.8696 ZZZX= 1.7173 ZZZY= 0.6171 XXYY= -95.6766 XXZZ= -86.9191 YYZZ= -41.2742 XXYZ= 1.7201 YYXZ= -3.3120 ZZXY= -1.2288 N-N= 1.930038497075D+02 E-N=-9.294832411109D+02 KE= 2.314470109304D+02 Exact polarizability: 52.833 -0.971 46.457 -0.822 0.161 42.814 Approx polarizability: 61.263 -1.990 63.454 -1.626 -1.262 60.937 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 --- -2.4628 -0.6593 -0.0012 -0.0008 -0.0006 5.0538 Low frequencies --- 113.8208 225.5905 240.0261 Diagonal vibrational polarizability: 15.1992041 10.7782024 22.5849295 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 -- 113.8202 225.5904 240.0261 Red. masses -- 1.9573 1.1979 1.5875 Frc consts -- 0.0149 0.0359 0.0539 IR Inten -- 2.0973 1.2364 1.3975 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.04 0.04 0.01 0.02 -0.02 0.02 -0.06 -0.04 2 8 0.08 -0.02 0.09 -0.06 0.04 0.02 0.07 -0.06 -0.04 3 1 0.01 -0.03 -0.02 -0.06 -0.00 0.06 0.16 0.01 0.04 4 6 -0.02 0.03 -0.11 0.02 -0.03 0.01 -0.06 0.05 0.06 5 1 -0.09 -0.01 -0.21 0.11 -0.06 -0.06 0.05 -0.10 -0.30 6 1 -0.04 0.02 -0.12 0.02 -0.11 0.11 0.06 -0.09 0.51 7 1 0.05 0.14 -0.13 -0.04 0.04 0.02 -0.36 0.45 0.08 8 6 -0.01 -0.08 0.12 0.00 0.04 -0.04 0.02 -0.04 -0.06 9 6 -0.03 0.10 -0.13 0.03 -0.06 0.01 -0.07 0.09 0.06 10 1 -0.02 -0.03 0.04 0.04 -0.42 0.46 0.05 0.15 0.20 11 1 -0.08 -0.02 -0.49 0.34 -0.21 -0.41 -0.13 0.08 0.03 12 1 -0.01 0.49 -0.13 -0.25 0.37 0.05 -0.23 0.15 0.09 13 1 0.08 0.00 0.37 -0.05 0.03 -0.06 0.07 -0.05 -0.09 14 1 -0.06 -0.35 0.13 0.03 0.06 -0.04 0.07 -0.00 -0.07 15 1 -0.11 -0.08 0.05 0.04 0.00 -0.02 0.09 -0.07 -0.05 4 5 6 A A A Frequencies -- 256.8836 300.5108 373.6313 Red. masses -- 1.2716 1.1124 2.7393 Frc consts -- 0.0494 0.0592 0.2253 IR Inten -- 4.9299 109.8036 5.4735 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.05 -0.03 -0.01 0.02 -0.00 -0.02 0.09 0.01 2 8 0.05 -0.03 0.02 -0.04 0.01 -0.05 0.19 0.09 0.01 3 1 0.23 0.06 0.23 0.57 0.32 0.71 0.12 0.16 -0.19 4 6 -0.03 0.01 0.03 0.01 -0.03 -0.02 0.12 -0.16 0.01 5 1 -0.24 0.18 0.44 0.07 -0.06 -0.09 0.50 -0.16 0.01 6 1 -0.01 0.30 -0.32 -0.01 -0.10 0.00 -0.07 -0.47 0.03 7 1 0.11 -0.42 0.04 0.02 0.04 -0.03 0.13 -0.24 0.01 8 6 0.01 -0.01 -0.08 -0.01 -0.00 0.04 -0.14 0.00 -0.02 9 6 -0.05 0.06 0.02 0.01 -0.01 -0.01 -0.18 -0.01 -0.00 10 1 0.03 0.03 0.21 -0.01 -0.00 -0.06 -0.14 0.03 0.04 11 1 -0.04 0.02 -0.09 -0.01 -0.01 0.00 -0.21 -0.00 0.01 12 1 -0.22 0.19 0.05 0.07 -0.02 -0.02 -0.24 -0.01 0.01 13 1 0.04 -0.03 -0.15 -0.02 0.01 0.09 -0.18 -0.00 -0.04 14 1 0.03 0.08 -0.08 -0.00 -0.07 0.04 -0.18 0.04 -0.02 15 1 0.05 -0.09 -0.03 -0.02 0.06 -0.01 -0.03 0.09 0.01 7 8 9 A A A Frequencies -- 461.2731 492.3781 783.1137 Red. masses -- 2.3621 2.6172 1.4841 Frc consts -- 0.2961 0.3738 0.5362 IR Inten -- 8.1593 3.4548 1.0411 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.03 0.14 0.11 -0.00 0.17 0.01 -0.01 -0.05 2 8 0.11 -0.13 -0.06 -0.09 -0.10 -0.06 0.01 -0.09 0.02 3 1 0.21 0.13 -0.17 -0.03 -0.09 0.04 0.04 -0.05 0.01 4 6 -0.09 -0.04 -0.01 0.20 0.12 -0.02 0.05 0.02 -0.00 5 1 -0.12 -0.09 -0.13 -0.04 0.05 -0.21 0.01 0.04 0.04 6 1 -0.14 -0.09 -0.05 0.13 0.16 -0.22 0.11 0.09 0.04 7 1 0.03 0.07 -0.04 0.53 0.34 -0.08 -0.02 0.01 0.01 8 6 -0.04 0.17 0.03 -0.06 -0.03 -0.03 -0.06 0.14 -0.03 9 6 0.08 0.03 -0.02 -0.13 -0.02 -0.01 -0.04 0.03 -0.02 10 1 -0.08 -0.20 -0.05 -0.04 0.04 0.10 -0.18 -0.23 0.03 11 1 0.28 -0.01 -0.11 -0.19 -0.03 -0.04 0.40 0.09 0.21 12 1 0.17 0.06 -0.04 -0.23 0.05 0.01 -0.18 -0.30 0.01 13 1 0.05 0.04 -0.36 -0.07 -0.08 -0.20 0.09 0.30 0.47 14 1 -0.15 0.57 0.03 -0.21 0.19 -0.01 -0.11 -0.40 -0.01 15 1 -0.19 0.04 0.15 0.20 0.10 0.15 0.06 -0.11 -0.04 10 11 12 A A A Frequencies -- 827.3373 930.3257 993.1182 Red. masses -- 1.6203 2.1598 1.2343 Frc consts -- 0.6534 1.1014 0.7173 IR Inten -- 0.7377 24.5650 5.8927 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.03 0.12 -0.13 0.10 -0.02 0.01 0.04 -0.04 2 8 0.00 0.05 -0.02 -0.02 -0.14 0.05 0.00 -0.04 0.02 3 1 0.02 0.14 -0.09 0.07 0.05 -0.04 -0.01 -0.06 0.01 4 6 -0.10 -0.04 0.03 0.04 0.15 -0.02 -0.06 0.03 0.06 5 1 -0.16 -0.13 -0.18 0.66 0.22 0.19 0.10 -0.05 -0.13 6 1 -0.30 -0.16 -0.23 -0.18 -0.25 0.04 -0.36 -0.23 -0.22 7 1 0.28 0.10 -0.03 0.00 -0.19 0.01 0.35 0.06 -0.00 8 6 0.04 -0.05 -0.11 -0.03 -0.06 -0.06 0.01 0.01 -0.03 9 6 0.07 0.02 -0.03 0.12 0.01 0.00 -0.04 0.01 0.06 10 1 0.27 0.11 0.23 0.31 0.21 0.12 -0.25 -0.12 -0.20 11 1 0.14 0.09 0.21 -0.05 0.04 0.05 -0.01 -0.06 -0.15 12 1 -0.33 -0.17 0.03 -0.04 0.07 0.02 0.33 0.11 0.00 13 1 0.18 0.03 0.17 -0.12 -0.05 -0.03 -0.06 0.04 0.05 14 1 -0.16 -0.33 -0.08 -0.06 -0.07 -0.05 0.39 -0.07 -0.07 15 1 0.15 0.12 0.10 -0.22 -0.05 0.01 0.39 -0.01 -0.08 13 14 15 A A A Frequencies -- 1017.8290 1051.3803 1095.1973 Red. masses -- 1.5372 3.3046 1.6215 Frc consts -- 0.9383 2.1522 1.1459 IR Inten -- 17.9478 17.8293 28.0114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.07 0.04 0.11 0.18 0.04 0.16 0.02 -0.01 2 8 -0.01 0.05 -0.02 -0.01 -0.11 0.04 0.01 0.00 -0.02 3 1 -0.02 0.01 0.02 0.02 -0.06 0.02 -0.14 -0.52 0.33 4 6 0.01 0.08 0.00 -0.12 -0.01 -0.07 -0.09 0.02 -0.05 5 1 0.33 0.11 0.08 0.06 0.03 0.06 0.18 0.05 0.03 6 1 -0.12 -0.14 0.02 -0.14 -0.13 0.04 -0.23 -0.22 -0.01 7 1 0.05 -0.10 0.01 -0.32 -0.20 -0.04 -0.16 -0.21 -0.03 8 6 0.11 -0.05 0.02 0.23 0.12 0.05 -0.08 -0.04 0.06 9 6 -0.10 0.03 -0.03 -0.14 -0.15 -0.09 0.03 0.07 -0.01 10 1 -0.30 -0.29 -0.04 0.10 0.12 0.06 -0.02 -0.07 0.06 11 1 0.28 0.03 0.04 -0.45 -0.12 -0.02 0.24 0.09 0.10 12 1 -0.06 -0.22 -0.03 -0.44 -0.07 -0.05 -0.03 -0.08 0.01 13 1 0.62 -0.12 -0.15 0.11 0.14 0.10 -0.03 -0.09 -0.10 14 1 0.10 0.07 0.02 0.21 0.12 0.06 -0.38 0.16 0.08 15 1 -0.19 -0.03 0.05 -0.03 0.20 0.07 0.17 0.14 -0.02 16 17 18 A A A Frequencies -- 1170.3584 1180.4944 1274.1296 Red. masses -- 1.8186 2.1950 1.2723 Frc consts -- 1.4676 1.8023 1.2170 IR Inten -- 3.1536 35.8445 26.5488 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 0.17 0.02 0.21 0.05 0.03 -0.00 -0.03 2 8 -0.03 0.04 -0.05 -0.02 -0.07 0.05 -0.03 -0.00 0.02 3 1 0.05 0.23 -0.14 0.08 0.22 -0.14 0.11 0.45 -0.28 4 6 -0.03 0.03 -0.11 0.02 -0.08 -0.06 -0.01 0.01 -0.01 5 1 0.21 0.14 0.18 -0.27 -0.03 0.05 0.03 0.00 -0.01 6 1 0.01 -0.12 0.18 0.24 0.16 0.09 -0.02 -0.02 -0.00 7 1 -0.35 -0.29 -0.04 -0.34 0.00 -0.02 -0.01 -0.04 -0.01 8 6 -0.02 0.03 -0.09 0.00 -0.15 -0.08 -0.00 -0.04 0.10 9 6 -0.00 -0.01 0.07 -0.03 0.10 0.05 0.00 0.05 -0.08 10 1 -0.09 0.01 -0.12 -0.29 -0.21 -0.09 0.03 -0.08 0.14 11 1 -0.10 -0.07 -0.13 0.36 0.05 -0.04 0.16 0.11 0.15 12 1 0.25 0.15 0.03 0.27 -0.08 0.01 -0.21 -0.19 -0.04 13 1 -0.09 0.11 0.18 0.09 -0.17 -0.13 -0.30 -0.10 -0.10 14 1 0.02 -0.20 -0.08 0.09 -0.05 -0.09 0.19 0.22 0.08 15 1 0.20 -0.43 0.18 -0.04 0.34 0.05 0.42 -0.37 -0.05 19 20 21 A A A Frequencies -- 1337.1336 1356.8535 1403.3230 Red. masses -- 1.1348 1.3414 1.2852 Frc consts -- 1.1954 1.4551 1.4912 IR Inten -- 14.7910 16.1025 10.0290 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 -0.07 -0.07 0.01 0.05 -0.05 -0.11 0.01 2 8 -0.02 -0.01 0.03 0.02 0.00 -0.01 0.00 0.00 0.03 3 1 0.07 0.29 -0.18 -0.06 -0.22 0.13 0.01 0.09 -0.05 4 6 -0.01 -0.00 -0.01 0.01 -0.02 -0.06 -0.01 0.02 -0.05 5 1 0.04 -0.01 -0.03 0.02 0.06 0.13 0.14 0.07 0.09 6 1 0.01 0.04 -0.03 0.15 0.07 0.12 0.09 0.02 0.15 7 1 -0.02 -0.01 -0.01 -0.09 0.02 -0.04 0.04 -0.07 -0.04 8 6 -0.02 0.01 0.02 -0.12 0.02 0.03 0.07 0.01 -0.01 9 6 0.01 -0.04 0.04 0.02 -0.03 -0.04 0.01 0.03 0.01 10 1 0.02 0.06 -0.05 0.18 0.11 0.09 -0.11 -0.13 -0.03 11 1 -0.14 -0.07 -0.06 -0.00 0.02 0.12 -0.08 0.00 -0.06 12 1 0.09 0.13 0.03 -0.05 0.07 -0.02 -0.08 -0.11 0.02 13 1 0.57 -0.01 -0.02 0.39 -0.02 -0.06 -0.39 0.02 0.02 14 1 -0.54 0.05 0.07 0.59 -0.02 -0.04 -0.11 -0.05 0.01 15 1 0.40 0.05 -0.12 0.46 0.19 -0.02 0.31 0.75 -0.08 22 23 24 A A A Frequencies -- 1434.7978 1437.1348 1450.5627 Red. masses -- 1.2757 1.2880 1.5314 Frc consts -- 1.5473 1.5673 1.8986 IR Inten -- 9.4404 1.2512 10.8021 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.00 -0.03 -0.02 0.00 0.15 -0.08 -0.03 2 8 -0.00 -0.00 -0.00 0.01 0.00 -0.00 -0.03 -0.01 0.04 3 1 -0.00 -0.00 -0.01 -0.01 -0.03 0.02 0.09 0.37 -0.22 4 6 -0.13 -0.08 -0.03 0.00 0.00 -0.00 -0.04 0.04 0.02 5 1 0.51 0.05 0.27 0.01 0.02 0.02 0.08 -0.08 -0.23 6 1 0.28 0.39 0.17 0.01 -0.01 0.01 -0.02 0.01 0.05 7 1 0.47 0.33 -0.11 0.00 0.01 -0.00 0.12 -0.27 0.02 8 6 -0.00 -0.01 -0.00 0.06 0.00 -0.00 -0.10 0.01 -0.00 9 6 -0.00 0.00 0.00 -0.13 -0.05 -0.03 -0.01 -0.02 -0.02 10 1 -0.01 0.00 -0.01 0.30 0.39 0.22 0.11 0.11 0.04 11 1 0.02 -0.00 -0.01 0.54 0.01 0.16 0.11 0.03 0.13 12 1 0.02 0.00 0.00 0.49 0.20 -0.10 0.06 0.14 -0.02 13 1 0.01 -0.01 -0.01 -0.17 0.02 0.04 0.17 0.02 0.00 14 1 -0.03 -0.01 -0.00 -0.16 0.03 0.02 0.32 -0.03 -0.04 15 1 -0.10 -0.12 0.03 0.11 0.04 -0.02 -0.45 0.42 0.00 25 26 27 A A A Frequencies -- 1506.8889 1523.5149 1527.1521 Red. masses -- 1.0803 1.0499 1.0472 Frc consts -- 1.4452 1.4358 1.4390 IR Inten -- 0.4598 3.2564 5.0602 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.00 0.00 -0.02 0.00 0.03 0.02 -0.01 -0.01 2 8 0.00 0.00 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.00 3 1 -0.01 -0.03 0.03 -0.02 -0.06 0.03 0.01 0.04 -0.02 4 6 -0.01 0.01 0.00 -0.01 -0.01 0.04 0.01 -0.01 -0.01 5 1 0.01 -0.04 -0.10 0.40 -0.19 -0.41 -0.10 0.09 0.21 6 1 0.06 0.06 0.06 0.08 0.46 -0.40 -0.08 -0.16 0.02 7 1 0.06 -0.12 0.00 -0.32 -0.16 0.08 0.02 0.17 -0.02 8 6 -0.01 -0.06 -0.05 0.01 0.01 -0.00 -0.01 0.02 -0.01 9 6 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.01 0.03 -0.04 10 1 0.05 0.02 0.07 0.03 -0.10 0.19 0.09 -0.32 0.56 11 1 -0.03 -0.05 -0.16 -0.12 0.01 -0.01 -0.39 0.06 0.09 12 1 0.04 -0.19 -0.00 0.14 -0.11 -0.03 0.46 -0.21 -0.08 13 1 0.08 0.18 0.64 -0.04 -0.01 -0.07 0.06 0.02 -0.01 14 1 0.05 0.65 -0.05 0.01 -0.09 -0.00 -0.01 -0.04 -0.01 15 1 0.02 0.01 -0.00 0.07 -0.00 0.02 -0.08 0.03 -0.01 28 29 30 A A A Frequencies -- 1528.0761 1540.2841 2962.2897 Red. masses -- 1.0721 1.0627 1.0832 Frc consts -- 1.4749 1.4855 5.6005 IR Inten -- 4.0609 4.5899 59.7272 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.04 -0.00 -0.02 0.01 0.01 -0.01 -0.01 -0.08 2 8 -0.01 0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 1 0.02 0.09 -0.06 -0.01 -0.04 0.02 0.00 0.00 -0.00 4 6 0.03 -0.04 0.01 -0.00 0.00 0.00 -0.00 -0.00 0.01 5 1 0.18 0.11 0.33 0.00 -0.03 -0.07 -0.01 0.04 -0.02 6 1 -0.22 -0.03 -0.47 0.05 0.04 0.05 0.04 -0.03 -0.02 7 1 -0.39 0.53 0.02 0.04 -0.08 0.00 -0.00 -0.00 -0.04 8 6 -0.02 -0.01 -0.01 0.03 -0.03 -0.02 -0.00 -0.00 0.01 9 6 0.01 -0.01 -0.00 0.02 -0.03 -0.04 0.00 0.00 0.00 10 1 -0.02 0.04 -0.12 -0.20 -0.33 -0.05 -0.00 0.00 0.01 11 1 0.08 0.01 0.07 -0.13 0.20 0.63 -0.00 -0.01 0.00 12 1 -0.10 0.12 0.01 0.00 0.57 -0.02 0.00 0.00 -0.02 13 1 -0.01 0.05 0.16 -0.04 0.03 0.14 0.00 0.03 -0.01 14 1 0.07 0.15 -0.01 -0.07 0.13 -0.02 -0.01 -0.00 -0.08 15 1 -0.06 0.14 -0.00 0.02 -0.02 0.00 0.11 0.06 0.98 31 32 33 A A A Frequencies -- 3036.0557 3041.1503 3047.5284 Red. masses -- 1.0491 1.0477 1.0402 Frc consts -- 5.6974 5.7088 5.6920 IR Inten -- 15.5790 39.1922 26.2353 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 2 8 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 3 1 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 4 6 0.03 0.01 0.00 -0.04 -0.01 -0.00 0.00 0.00 0.00 5 1 0.00 -0.33 0.14 -0.00 0.34 -0.14 0.00 -0.04 0.02 6 1 -0.34 0.23 0.17 0.41 -0.27 -0.21 -0.03 0.02 0.01 7 1 -0.03 -0.02 -0.34 0.04 0.02 0.36 -0.00 -0.00 -0.03 8 6 -0.00 -0.04 -0.03 -0.00 -0.04 -0.03 0.00 -0.00 0.01 9 6 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 -0.01 -0.03 10 1 0.03 -0.02 -0.02 0.07 -0.05 -0.04 0.40 -0.27 -0.23 11 1 -0.00 -0.02 0.01 -0.00 0.01 -0.00 0.00 0.36 -0.13 12 1 -0.01 0.00 -0.05 0.00 0.00 0.02 0.09 -0.00 0.73 13 1 0.00 0.49 -0.18 0.00 0.42 -0.15 -0.00 0.06 -0.02 14 1 0.05 0.00 0.52 0.05 0.00 0.48 -0.01 -0.00 -0.10 15 1 0.01 0.00 0.05 -0.00 -0.00 -0.00 -0.00 0.00 0.02 34 35 36 A A A Frequencies -- 3074.5488 3101.5216 3108.2483 Red. masses -- 1.1012 1.1000 1.1011 Frc consts -- 6.1333 6.2341 6.2675 IR Inten -- 21.4990 36.3222 45.7778 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.01 0.00 -0.00 -0.00 -0.00 0.00 -0.00 2 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 3 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 4 6 -0.00 0.01 -0.01 0.04 -0.08 -0.03 0.00 -0.00 0.01 5 1 0.00 -0.06 0.02 0.01 0.56 -0.25 0.00 0.05 -0.02 6 1 0.03 -0.02 -0.02 -0.54 0.34 0.27 -0.00 0.00 0.00 7 1 0.01 0.00 0.07 0.05 0.01 0.36 -0.00 -0.00 -0.05 8 6 0.01 -0.05 0.07 -0.00 -0.00 0.00 -0.00 0.01 -0.02 9 6 0.01 0.01 -0.02 -0.00 0.00 0.00 0.04 -0.02 -0.08 10 1 -0.13 0.09 0.07 0.02 -0.01 -0.01 -0.57 0.37 0.30 11 1 0.00 -0.19 0.06 0.00 -0.02 0.01 0.01 -0.11 0.02 12 1 0.01 0.00 0.06 0.00 0.00 0.00 0.09 -0.01 0.61 13 1 0.01 0.66 -0.22 -0.00 0.05 -0.02 -0.00 -0.07 0.02 14 1 -0.06 -0.02 -0.64 -0.00 -0.00 -0.01 0.02 0.01 0.19 15 1 -0.01 -0.00 -0.07 0.00 0.00 0.03 -0.00 0.00 0.02 37 38 39 A A A Frequencies -- 3122.5083 3140.4218 3743.8256 Red. masses -- 1.1028 1.1007 1.0662 Frc consts -- 6.3352 6.3959 8.8050 IR Inten -- 36.4200 27.9849 7.8403 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.01 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 8 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.05 0.03 0.02 3 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.76 -0.51 -0.40 4 6 0.00 0.04 -0.08 0.00 -0.00 0.00 0.00 -0.00 -0.00 5 1 -0.00 -0.55 0.22 0.00 0.04 -0.01 -0.00 -0.00 0.00 6 1 -0.09 0.07 0.03 -0.01 0.00 0.00 -0.00 0.00 0.00 7 1 0.09 0.05 0.78 -0.00 -0.00 -0.03 -0.00 0.00 -0.00 8 6 -0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 0.00 -0.00 9 6 0.00 -0.01 -0.00 0.02 -0.08 0.03 0.00 0.00 0.00 10 1 -0.04 0.03 0.02 -0.26 0.16 0.15 0.00 -0.00 -0.00 11 1 0.00 0.04 -0.02 0.02 0.85 -0.29 0.00 -0.00 0.00 12 1 0.00 -0.00 0.02 -0.02 -0.02 -0.22 -0.00 0.00 -0.00 13 1 0.00 -0.06 0.02 0.00 0.12 -0.04 -0.00 0.00 0.00 14 1 0.00 0.00 0.06 -0.01 -0.00 -0.07 0.00 -0.00 -0.00 15 1 0.01 0.00 0.07 -0.00 -0.00 -0.01 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 8 and mass 15.99491 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 74.07317 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 223.036645 526.682544 678.316456 X 0.999886 0.015087 -0.000492 Y -0.015067 0.999491 0.028127 Z 0.000916 -0.028116 0.999604 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.38834 0.16445 0.12769 Rotational constants (GHZ): 8.09168 3.42662 2.66062 Zero-point vibrational energy 360143.1 (Joules/Mol) 86.07626 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 163.76 324.57 345.34 369.60 432.37 (Kelvin) 537.57 663.67 708.42 1126.73 1190.35 1338.53 1428.88 1464.43 1512.70 1575.74 1683.88 1698.47 1833.19 1923.84 1952.21 2019.07 2064.35 2067.72 2087.04 2168.08 2192.00 2197.23 2198.56 2216.13 4262.07 4368.21 4375.54 4384.71 4423.59 4462.40 4472.08 4492.59 4518.37 5386.53 Zero-point correction= 0.137171 (Hartree/Particle) Thermal correction to Energy= 0.143898 Thermal correction to Enthalpy= 0.144842 Thermal correction to Gibbs Free Energy= 0.107610 Sum of electronic and zero-point Energies= -233.529974 Sum of electronic and thermal Energies= -233.523247 Sum of electronic and thermal Enthalpies= -233.522303 Sum of electronic and thermal Free Energies= -233.559535 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 90.297 23.713 78.361 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 38.823 Rotational 0.889 2.981 25.880 Vibrational 88.520 17.752 13.658 Vibration 1 0.607 1.938 3.203 Vibration 2 0.650 1.802 1.914 Vibration 3 0.657 1.779 1.803 Vibration 4 0.666 1.751 1.683 Vibration 5 0.693 1.673 1.414 Vibration 6 0.745 1.526 1.065 Vibration 7 0.819 1.336 0.762 Vibration 8 0.848 1.267 0.677 Q Log10(Q) Ln(Q) Total Bot 0.318400D-49 -49.497027 -113.971118 Total V=0 0.395649D+14 13.597310 31.308964 Vib (Bot) 0.125749D-61 -61.900497 -142.531162 Vib (Bot) 1 0.179795D+01 0.254777 0.586645 Vib (Bot) 2 0.874749D+00 -0.058117 -0.133818 Vib (Bot) 3 0.816904D+00 -0.087829 -0.202234 Vib (Bot) 4 0.757260D+00 -0.120755 -0.278048 Vib (Bot) 5 0.632662D+00 -0.198828 -0.457819 Vib (Bot) 6 0.486057D+00 -0.313313 -0.721429 Vib (Bot) 7 0.368347D+00 -0.433743 -0.998730 Vib (Bot) 8 0.336045D+00 -0.473602 -1.090510 Vib (V=0) 0.156257D+02 1.193841 2.748920 Vib (V=0) 1 0.236617D+01 0.374047 0.861275 Vib (V=0) 2 0.150756D+01 0.178276 0.410495 Vib (V=0) 3 0.145777D+01 0.163690 0.376911 Vib (V=0) 4 0.140744D+01 0.148429 0.341771 Vib (V=0) 5 0.130639D+01 0.116072 0.267266 Vib (V=0) 6 0.119732D+01 0.078209 0.180083 Vib (V=0) 7 0.112103D+01 0.049618 0.114249 Vib (V=0) 8 0.110243D+01 0.042352 0.097520 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.250579D+08 7.398945 17.036701 Rotational 0.101047D+06 5.004524 11.523343 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004058 0.000007464 -0.000003984 2 8 -0.000006842 -0.000000492 0.000007019 3 1 0.000001840 -0.000001527 0.000006131 4 6 0.000005833 -0.000007993 0.000002281 5 1 0.000000654 0.000001153 -0.000006383 6 1 -0.000003277 -0.000000083 -0.000001413 7 1 -0.000000816 0.000005772 0.000000881 8 6 0.000001022 -0.000008746 -0.000003496 9 6 -0.000000960 -0.000001343 0.000001623 10 1 -0.000003217 0.000002287 -0.000000324 11 1 0.000000234 0.000000564 0.000000498 12 1 0.000000170 -0.000000199 -0.000000453 13 1 0.000002020 0.000000719 0.000002214 14 1 0.000004210 0.000005512 0.000000722 15 1 -0.000004928 -0.000003088 -0.000005316 ------------------------------------------------------------------- Cartesian Forces: Max 0.000008746 RMS 0.000003808 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000012981 RMS 0.000003142 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 --- 0.00213 0.00261 0.00302 0.00390 0.03483 Eigenvalues --- 0.04002 0.04155 0.04662 0.04681 0.04769 Eigenvalues --- 0.04808 0.05796 0.06919 0.07440 0.10696 Eigenvalues --- 0.12615 0.12663 0.13035 0.14147 0.14299 Eigenvalues --- 0.16120 0.16345 0.18004 0.20304 0.21646 Eigenvalues --- 0.28212 0.28848 0.30642 0.31071 0.32908 Eigenvalues --- 0.33401 0.33505 0.33702 0.33881 0.34137 Eigenvalues --- 0.34473 0.34979 0.37013 0.50479 Angle between quadratic step and forces= 70.67 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008324 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70570 0.00001 0.00000 0.00002 0.00002 2.70573 R2 2.89126 0.00000 0.00000 0.00002 0.00002 2.89128 R3 2.89025 -0.00000 0.00000 -0.00000 -0.00000 2.89025 R4 2.08769 -0.00000 0.00000 -0.00001 -0.00001 2.08768 R5 1.83217 0.00000 0.00000 0.00001 0.00001 1.83218 R6 2.07188 0.00001 0.00000 0.00002 0.00002 2.07190 R7 2.07473 -0.00000 0.00000 -0.00001 -0.00001 2.07472 R8 2.07083 -0.00000 0.00000 -0.00001 -0.00001 2.07081 R9 2.89375 0.00000 0.00000 0.00001 0.00001 2.89376 R10 2.07527 -0.00000 0.00000 -0.00001 -0.00001 2.07526 R11 2.07578 -0.00001 0.00000 -0.00002 -0.00002 2.07576 R12 2.07082 0.00000 0.00000 0.00001 0.00001 2.07083 R13 2.06662 0.00000 0.00000 0.00000 0.00000 2.06662 R14 2.07373 0.00000 0.00000 0.00000 0.00000 2.07373 A1 1.93512 0.00000 0.00000 0.00002 0.00002 1.93514 A2 1.86196 -0.00001 0.00000 -0.00004 -0.00004 1.86191 A3 1.91161 0.00000 0.00000 0.00006 0.00006 1.91166 A4 1.96324 -0.00000 0.00000 -0.00003 -0.00003 1.96321 A5 1.89983 -0.00000 0.00000 0.00001 0.00001 1.89984 A6 1.89108 -0.00000 0.00000 -0.00001 -0.00001 1.89107 A7 1.87900 0.00001 0.00000 0.00005 0.00005 1.87905 A8 1.94212 -0.00000 0.00000 -0.00001 -0.00001 1.94211 A9 1.93713 0.00000 0.00000 0.00002 0.00002 1.93715 A10 1.92520 -0.00001 0.00000 -0.00004 -0.00004 1.92516 A11 1.87700 -0.00000 0.00000 0.00000 0.00000 1.87700 A12 1.89540 0.00000 0.00000 0.00002 0.00002 1.89541 A13 1.88514 0.00000 0.00000 0.00002 0.00002 1.88516 A14 1.98069 -0.00000 0.00000 -0.00001 -0.00001 1.98067 A15 1.88976 -0.00000 0.00000 0.00000 0.00000 1.88976 A16 1.88508 -0.00000 0.00000 -0.00003 -0.00003 1.88505 A17 1.92131 0.00000 0.00000 0.00001 0.00001 1.92132 A18 1.91860 -0.00000 0.00000 -0.00001 -0.00001 1.91859 A19 1.86438 0.00000 0.00000 0.00003 0.00003 1.86442 A20 1.93824 0.00000 0.00000 0.00003 0.00003 1.93827 A21 1.93087 -0.00000 0.00000 -0.00000 -0.00000 1.93086 A22 1.93934 -0.00000 0.00000 -0.00001 -0.00001 1.93932 A23 1.89140 -0.00000 0.00000 -0.00000 -0.00000 1.89140 A24 1.87939 -0.00000 0.00000 -0.00001 -0.00001 1.87938 A25 1.88256 0.00000 0.00000 -0.00000 -0.00000 1.88255 D1 1.04494 0.00000 0.00000 -0.00021 -0.00021 1.04473 D2 -3.09514 -0.00000 0.00000 -0.00027 -0.00027 -3.09540 D3 -1.05196 -0.00000 0.00000 -0.00028 -0.00028 -1.05224 D4 -3.13200 -0.00000 0.00000 -0.00003 -0.00003 -3.13203 D5 -1.04237 -0.00000 0.00000 -0.00002 -0.00002 -1.04239 D6 1.04634 -0.00000 0.00000 -0.00001 -0.00001 1.04633 D7 1.06790 0.00000 0.00000 0.00003 0.00003 1.06793 D8 -3.12566 0.00000 0.00000 0.00004 0.00004 -3.12562 D9 -1.03694 0.00000 0.00000 0.00005 0.00005 -1.03689 D10 -1.02809 0.00000 0.00000 0.00006 0.00006 -1.02803 D11 1.06153 0.00000 0.00000 0.00007 0.00007 1.06160 D12 -3.13293 0.00000 0.00000 0.00008 0.00008 -3.13286 D13 1.06495 -0.00000 0.00000 0.00006 0.00006 1.06501 D14 -3.07965 0.00000 0.00000 0.00007 0.00007 -3.07959 D15 -1.06680 0.00000 0.00000 0.00010 0.00010 -1.06670 D16 -3.09283 0.00000 0.00000 0.00004 0.00004 -3.09279 D17 -0.95425 0.00000 0.00000 0.00005 0.00005 -0.95420 D18 1.05861 0.00000 0.00000 0.00007 0.00007 1.05868 D19 -0.99178 -0.00000 0.00000 0.00002 0.00002 -0.99176 D20 1.14680 -0.00000 0.00000 0.00003 0.00003 1.14683 D21 -3.12353 -0.00000 0.00000 0.00006 0.00006 -3.12347 D22 -3.12784 0.00000 0.00000 0.00007 0.00007 -3.12777 D23 -1.02681 0.00000 0.00000 0.00009 0.00009 -1.02673 D24 1.06382 0.00000 0.00000 0.00007 0.00007 1.06389 D25 1.03431 0.00000 0.00000 0.00007 0.00007 1.03437 D26 3.13533 0.00000 0.00000 0.00008 0.00008 3.13542 D27 -1.05722 0.00000 0.00000 0.00007 0.00007 -1.05715 D28 -1.01482 -0.00000 0.00000 0.00002 0.00002 -1.01479 D29 1.08621 -0.00000 0.00000 0.00004 0.00004 1.08625 D30 -3.10635 -0.00000 0.00000 0.00002 0.00002 -3.10632 Item Value Threshold Converged? Maximum Force 0.000013 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000382 0.001800 YES RMS Displacement 0.000083 0.001200 YES Predicted change in Energy=-2.361623D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4318 -DE/DX = 0.0 ! ! R2 R(1,4) 1.53 -DE/DX = 0.0 ! ! R3 R(1,8) 1.5295 -DE/DX = 0.0 ! ! R4 R(1,15) 1.1048 -DE/DX = 0.0 ! ! R5 R(2,3) 0.9695 -DE/DX = 0.0 ! ! R6 R(4,5) 1.0964 -DE/DX = 0.0 ! ! R7 R(4,6) 1.0979 -DE/DX = 0.0 ! ! R8 R(4,7) 1.0958 -DE/DX = 0.0 ! ! R9 R(8,9) 1.5313 -DE/DX = 0.0 ! ! R10 R(8,13) 1.0982 -DE/DX = 0.0 ! ! R11 R(8,14) 1.0985 -DE/DX = 0.0 ! ! R12 R(9,10) 1.0958 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0936 -DE/DX = 0.0 ! ! R14 R(9,12) 1.0974 -DE/DX = 0.0 ! ! A1 A(2,1,4) 110.8739 -DE/DX = 0.0 ! ! A2 A(2,1,8) 106.6823 -DE/DX = 0.0 ! ! A3 A(2,1,15) 109.527 -DE/DX = 0.0 ! ! A4 A(4,1,8) 112.4851 -DE/DX = 0.0 ! ! A5 A(4,1,15) 108.8523 -DE/DX = 0.0 ! ! A6 A(8,1,15) 108.3509 -DE/DX = 0.0 ! ! A7 A(1,2,3) 107.6587 -DE/DX = 0.0 ! ! A8 A(1,4,5) 111.2753 -DE/DX = 0.0 ! ! A9 A(1,4,6) 110.9894 -DE/DX = 0.0 ! ! A10 A(1,4,7) 110.3058 -DE/DX = 0.0 ! ! A11 A(5,4,6) 107.5441 -DE/DX = 0.0 ! ! A12 A(5,4,7) 108.5982 -DE/DX = 0.0 ! ! A13 A(6,4,7) 108.0106 -DE/DX = 0.0 ! ! A14 A(1,8,9) 113.485 -DE/DX = 0.0 ! ! A15 A(1,8,13) 108.2751 -DE/DX = 0.0 ! ! A16 A(1,8,14) 108.0071 -DE/DX = 0.0 ! ! A17 A(9,8,13) 110.0829 -DE/DX = 0.0 ! ! A18 A(9,8,14) 109.9275 -DE/DX = 0.0 ! ! A19 A(13,8,14) 106.8214 -DE/DX = 0.0 ! ! A20 A(8,9,10) 111.0527 -DE/DX = 0.0 ! ! A21 A(8,9,11) 110.6306 -DE/DX = 0.0 ! ! A22 A(8,9,12) 111.1158 -DE/DX = 0.0 ! ! A23 A(10,9,11) 108.3691 -DE/DX = 0.0 ! ! A24 A(10,9,12) 107.681 -DE/DX = 0.0 ! ! A25 A(11,9,12) 107.8626 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 59.8709 -DE/DX = 0.0 ! ! D2 D(8,1,2,3) -177.3384 -DE/DX = 0.0 ! ! D3 D(15,1,2,3) -60.273 -DE/DX = 0.0 ! ! D4 D(2,1,4,5) -179.4506 -DE/DX = 0.0 ! ! D5 D(2,1,4,6) -59.7237 -DE/DX = 0.0 ! ! D6 D(2,1,4,7) 59.951 -DE/DX = 0.0 ! ! D7 D(8,1,4,5) 61.186 -DE/DX = 0.0 ! ! D8 D(8,1,4,6) -179.0871 -DE/DX = 0.0 ! ! D9 D(8,1,4,7) -59.4124 -DE/DX = 0.0 ! ! D10 D(15,1,4,5) -58.9054 -DE/DX = 0.0 ! ! D11 D(15,1,4,6) 60.8215 -DE/DX = 0.0 ! ! D12 D(15,1,4,7) -179.5039 -DE/DX = 0.0 ! ! D13 D(2,1,8,9) 61.0172 -DE/DX = 0.0 ! ! D14 D(2,1,8,13) -176.4511 -DE/DX = 0.0 ! ! D15 D(2,1,8,14) -61.1229 -DE/DX = 0.0 ! ! D16 D(4,1,8,9) -177.206 -DE/DX = 0.0 ! ! D17 D(4,1,8,13) -54.6743 -DE/DX = 0.0 ! ! D18 D(4,1,8,14) 60.6539 -DE/DX = 0.0 ! ! D19 D(15,1,8,9) -56.825 -DE/DX = 0.0 ! ! D20 D(15,1,8,13) 65.7067 -DE/DX = 0.0 ! ! D21 D(15,1,8,14) -178.9651 -DE/DX = 0.0 ! ! D22 D(1,8,9,10) -179.2121 -DE/DX = 0.0 ! ! D23 D(1,8,9,11) -58.8321 -DE/DX = 0.0 ! ! D24 D(1,8,9,12) 60.9522 -DE/DX = 0.0 ! ! D25 D(13,8,9,10) 59.2614 -DE/DX = 0.0 ! ! D26 D(13,8,9,11) 179.6413 -DE/DX = 0.0 ! ! D27 D(13,8,9,12) -60.5743 -DE/DX = 0.0 ! ! D28 D(14,8,9,10) -58.1448 -DE/DX = 0.0 ! ! D29 D(14,8,9,11) 62.2352 -DE/DX = 0.0 ! ! D30 D(14,8,9,12) -177.9805 -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 0.593474D+00 0.150846D+01 0.503168D+01 x 0.519025D+00 0.131923D+01 0.440048D+01 y -0.275087D-01 -0.699201D-01 -0.233228D+00 z -0.286474D+00 -0.728144D+00 -0.242883D+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 0.473681D+02 0.701923D+01 0.780995D+01 aniso 0.905984D+01 0.134253D+01 0.149377D+01 xx 0.506407D+02 0.750418D+01 0.834953D+01 yx -0.411938D+01 -0.610429D+00 -0.679194D+00 yy 0.455713D+02 0.675297D+01 0.751370D+01 zx 0.136062D+01 0.201622D+00 0.224335D+00 zy 0.693862D+00 0.102820D+00 0.114402D+00 zz 0.458923D+02 0.680054D+01 0.756662D+01 ---------------------------------------------------------------------- Dipole orientation: 6 0.04487765 0.06018714 0.00489475 8 2.37604691 0.19763113 -1.36169884 1 3.74002053 0.16255191 -0.13891275 6 -0.21464549 2.29064162 1.82618756 1 -1.98788131 2.18783592 2.89285065 1 1.34063902 2.31382791 3.19915956 1 -0.17430962 4.07891499 0.78274476 6 -2.06883506 -0.00998232 -1.96509584 6 -1.92371425 -2.29768613 -3.73119936 1 -3.45418642 -2.25922649 -5.12563877 1 -0.12167550 -2.32364076 -4.74257984 1 -2.08309343 -4.07210769 -2.66988454 1 -3.88869158 0.00604487 -0.96780036 1 -1.97419082 1.74438035 -3.07059432 1 -0.01823300 -1.71598237 1.10019419 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.593474D+00 0.150846D+01 0.503168D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.593474D+00 0.150846D+01 0.503168D+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 0.473681D+02 0.701923D+01 0.780995D+01 aniso 0.905984D+01 0.134253D+01 0.149377D+01 xx 0.480815D+02 0.712494D+01 0.792756D+01 yx 0.133346D+01 0.197598D+00 0.219858D+00 yy 0.452832D+02 0.671028D+01 0.746619D+01 zx 0.269033D+01 0.398666D+00 0.443576D+00 zy 0.386986D+01 0.573453D+00 0.638053D+00 zz 0.487397D+02 0.722247D+01 0.803609D+01 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-3\Freq\RB3LYP\6-31G(d)\C4H10O1\BESSELMAN\30-Sep-201 9\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) F req\\C4H10O (S)-2-butanol\\0,1\C,0.0128923365,-0.0312742928,0.02099511 48\O,-0.0242923387,-0.0366540189,1.4522974799\H,0.891569507,-0.0283771 578,1.7703308613\C,0.7570156906,-1.2582977754,-0.5096277006\H,0.797838 044,-1.2557924282,-1.6052585366\H,1.7905544223,-1.2817250009,-0.139990 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IT IS IMPOSSIBLE TO MEDITATE ON TIME AND THE MYSTERY OF NATURE WITHOUT AN OVERWHELMING EMOTION AT THE LIMITATIONS OF HUMAN INTELLIGENCE. -- ALFRED NORTH WHITEHEAD Job cpu time: 0 days 0 hours 6 minutes 6.7 seconds. Elapsed time: 0 days 0 hours 6 minutes 7.3 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Mon Sep 30 06:26:59 2019.