Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/316740/Gau-272381.inp" -scrdir="/scratch/webmo-1704971/316740/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 272382. 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 11-Jan-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- C5H8O Isomer 1 conformer 2 -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 O 5 B5 4 A4 3 D3 0 H 6 B6 5 A5 4 D4 0 H 5 B7 4 A6 3 D5 0 H 4 B8 5 A7 6 D6 0 H 3 B9 4 A8 5 D7 0 H 2 B10 3 A9 4 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.49686 B2 1.33826 B3 1.4482 B4 1.33514 B5 1.36889 B6 0.96159 B7 1.08619 B8 1.08625 B9 1.08931 B10 1.08832 B11 1.09548 B12 1.09549 B13 1.09214 A1 125.06556 A2 124.98279 A3 123.14847 A4 121.81964 A5 109.78315 A6 122.0565 A7 118.40663 A8 116.51461 A9 118.51491 A10 111.35294 A11 111.35271 A12 111.51842 D1 179.99512 D2 179.98728 D3 -179.94865 D4 0. D5 0.01067 D6 0.04117 D7 -0.0137 D8 -0.00452 D9 120.66233 D10 -120.6487 D11 0.00653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4969 estimate D2E/DX2 ! ! R2 R(1,12) 1.0955 estimate D2E/DX2 ! ! R3 R(1,13) 1.0955 estimate D2E/DX2 ! ! R4 R(1,14) 1.0921 estimate D2E/DX2 ! ! R5 R(2,3) 1.3383 estimate D2E/DX2 ! ! R6 R(2,11) 1.0883 estimate D2E/DX2 ! ! R7 R(3,4) 1.4482 estimate D2E/DX2 ! ! R8 R(3,10) 1.0893 estimate D2E/DX2 ! ! R9 R(4,5) 1.3351 estimate D2E/DX2 ! ! R10 R(4,9) 1.0862 estimate D2E/DX2 ! ! R11 R(5,6) 1.3689 estimate D2E/DX2 ! ! R12 R(5,8) 1.0862 estimate D2E/DX2 ! ! R13 R(6,7) 0.9616 estimate D2E/DX2 ! ! A1 A(2,1,12) 111.3529 estimate D2E/DX2 ! ! A2 A(2,1,13) 111.3527 estimate D2E/DX2 ! ! A3 A(2,1,14) 111.5184 estimate D2E/DX2 ! ! A4 A(12,1,13) 106.4892 estimate D2E/DX2 ! ! A5 A(12,1,14) 107.9522 estimate D2E/DX2 ! ! A6 A(13,1,14) 107.9519 estimate D2E/DX2 ! ! A7 A(1,2,3) 125.0656 estimate D2E/DX2 ! ! A8 A(1,2,11) 116.4195 estimate D2E/DX2 ! ! A9 A(3,2,11) 118.5149 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.9828 estimate D2E/DX2 ! ! A11 A(2,3,10) 118.5026 estimate D2E/DX2 ! ! A12 A(4,3,10) 116.5146 estimate D2E/DX2 ! ! A13 A(3,4,5) 123.1485 estimate D2E/DX2 ! ! A14 A(3,4,9) 118.4449 estimate D2E/DX2 ! ! A15 A(5,4,9) 118.4066 estimate D2E/DX2 ! ! A16 A(4,5,6) 121.8196 estimate D2E/DX2 ! ! A17 A(4,5,8) 122.0565 estimate D2E/DX2 ! ! A18 A(6,5,8) 116.1239 estimate D2E/DX2 ! ! A19 A(5,6,7) 109.7831 estimate D2E/DX2 ! ! D1 D(12,1,2,3) 120.6623 estimate D2E/DX2 ! ! D2 D(12,1,2,11) -59.338 estimate D2E/DX2 ! ! D3 D(13,1,2,3) -120.6487 estimate D2E/DX2 ! ! D4 D(13,1,2,11) 59.351 estimate D2E/DX2 ! ! D5 D(14,1,2,3) 0.0065 estimate D2E/DX2 ! ! D6 D(14,1,2,11) -179.9938 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 179.9951 estimate D2E/DX2 ! ! D8 D(1,2,3,10) -0.0039 estimate D2E/DX2 ! ! D9 D(11,2,3,4) -0.0045 estimate D2E/DX2 ! ! D10 D(11,2,3,10) 179.9965 estimate D2E/DX2 ! ! D11 D(2,3,4,5) 179.9873 estimate D2E/DX2 ! ! D12 D(2,3,4,9) -0.0025 estimate D2E/DX2 ! ! D13 D(10,3,4,5) -0.0137 estimate D2E/DX2 ! ! D14 D(10,3,4,9) 179.9965 estimate D2E/DX2 ! ! D15 D(3,4,5,6) -179.9486 estimate D2E/DX2 ! ! D16 D(3,4,5,8) 0.0107 estimate D2E/DX2 ! ! D17 D(9,4,5,6) 0.0412 estimate D2E/DX2 ! ! D18 D(9,4,5,8) -179.9995 estimate D2E/DX2 ! ! D19 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D20 D(8,5,6,7) -179.9616 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= 62 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.496862 3 6 0 1.095360 0.000000 2.265711 4 6 0 1.093268 0.000101 3.713909 5 6 0 2.210068 -0.000151 4.445593 6 8 0 2.176346 -0.001089 5.814063 7 1 0 1.263762 -0.001497 6.117136 8 1 0 3.196780 -0.000278 3.991500 9 1 0 0.137409 0.000226 4.229924 10 1 0 2.070800 -0.000065 1.780822 11 1 0 -0.974655 0.000006 1.981100 12 1 0 -0.520322 -0.877636 -0.398879 13 1 0 -0.520115 0.877763 -0.398875 14 1 0 1.016013 -0.000116 -0.400596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496862 0.000000 3 C 2.516597 1.338261 0.000000 4 C 3.871480 2.471949 1.448200 0.000000 5 C 4.964645 3.685026 2.448359 1.335142 0.000000 6 O 6.208044 4.834739 3.709358 2.362986 1.368886 7 H 6.246315 4.789992 3.855105 2.409267 1.920821 8 H 5.113852 4.054950 2.719249 2.121749 1.086186 9 H 4.232156 2.736514 2.185362 1.086250 2.083850 10 H 2.731216 2.090178 1.089312 2.166193 2.668407 11 H 2.207874 1.088319 2.089490 2.697950 4.026933 12 H 1.095483 2.152862 3.237392 4.504344 5.629735 13 H 1.095485 2.152860 3.237321 4.504253 5.629698 14 H 1.092135 2.152354 2.667487 4.115230 4.991123 6 7 8 9 10 6 O 0.000000 7 H 0.961595 0.000000 8 H 2.088784 2.873132 0.000000 9 H 2.582008 2.197781 3.068648 0.000000 10 H 4.034621 4.410774 2.480913 3.120273 0.000000 11 H 4.961897 4.702904 4.630614 2.508764 3.052033 12 H 6.829421 6.812417 5.819109 4.757002 3.497876 13 H 6.829633 6.812761 5.819077 4.756910 3.497785 14 H 6.322053 6.522439 4.903698 4.713137 2.423048 11 12 13 14 11 H 0.000000 12 H 2.577008 0.000000 13 H 2.577081 1.755398 0.000000 14 H 3.104067 1.769285 1.769283 0.000000 Stoichiometry C5H8O Framework group C1[X(C5H8O)] Deg. of freedom 36 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 3.121382 0.140905 0.000227 2 6 0 1.740651 -0.437177 -0.000014 3 6 0 0.608429 0.276275 -0.000123 4 6 0 -0.726606 -0.284942 -0.000457 5 6 0 -1.832826 0.462640 -0.000307 6 8 0 -3.082103 -0.096963 0.000410 7 1 0 -3.009227 -1.055792 0.000755 8 1 0 -1.795028 1.548168 -0.000092 9 1 0 -0.833438 -1.365926 -0.000679 10 1 0 0.678988 1.363299 0.000034 11 1 0 1.670390 -1.523226 -0.000113 12 1 0 3.690135 -0.185070 0.877919 13 1 0 3.690303 -0.184748 -0.877479 14 1 0 3.098518 1.232801 0.000422 --------------------------------------------------------------------- Rotational constants (GHZ): 25.3823383 1.2303999 1.1820382 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 222 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 316 primitive gaussians, 222 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 209.4074354856 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 210 RedAO= T EigKep= 1.02D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -270.623599132 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16021 -10.23201 -10.17160 -10.16850 -10.16801 Alpha occ. eigenvalues -- -10.16535 -1.06745 -0.81355 -0.75996 -0.68511 Alpha occ. eigenvalues -- -0.62100 -0.56176 -0.51624 -0.49126 -0.43454 Alpha occ. eigenvalues -- -0.41443 -0.40921 -0.40129 -0.38403 -0.36724 Alpha occ. eigenvalues -- -0.35095 -0.30568 -0.20954 Alpha virt. eigenvalues -- -0.01681 -0.00227 0.01170 0.01939 0.03426 Alpha virt. eigenvalues -- 0.03610 0.04805 0.05079 0.06731 0.07375 Alpha virt. eigenvalues -- 0.08168 0.08409 0.10120 0.11400 0.11790 Alpha virt. eigenvalues -- 0.12466 0.13630 0.14372 0.15213 0.16417 Alpha virt. eigenvalues -- 0.17300 0.19564 0.19570 0.20154 0.20593 Alpha virt. eigenvalues -- 0.21174 0.21561 0.22360 0.23419 0.24509 Alpha virt. eigenvalues -- 0.25458 0.26863 0.27956 0.29613 0.32272 Alpha virt. eigenvalues -- 0.34219 0.37374 0.39861 0.40747 0.41609 Alpha virt. eigenvalues -- 0.43430 0.45376 0.48578 0.50550 0.51325 Alpha virt. eigenvalues -- 0.52849 0.54305 0.55210 0.55666 0.56454 Alpha virt. eigenvalues -- 0.58145 0.59496 0.60102 0.60866 0.62882 Alpha virt. eigenvalues -- 0.62987 0.66238 0.68889 0.70266 0.72065 Alpha virt. eigenvalues -- 0.72583 0.74311 0.74711 0.76522 0.77898 Alpha virt. eigenvalues -- 0.81154 0.81268 0.81703 0.82949 0.84553 Alpha virt. eigenvalues -- 0.90503 0.91921 0.95677 0.99440 0.99771 Alpha virt. eigenvalues -- 1.03262 1.05197 1.08449 1.10085 1.12552 Alpha virt. eigenvalues -- 1.15793 1.17368 1.17514 1.21257 1.24050 Alpha virt. eigenvalues -- 1.27118 1.28764 1.31348 1.31489 1.38956 Alpha virt. eigenvalues -- 1.45554 1.46316 1.47982 1.49677 1.53627 Alpha virt. eigenvalues -- 1.57005 1.59544 1.65470 1.66735 1.70261 Alpha virt. eigenvalues -- 1.73500 1.74832 1.76941 1.80371 1.84542 Alpha virt. eigenvalues -- 1.90881 2.03936 2.07254 2.08320 2.11975 Alpha virt. eigenvalues -- 2.15050 2.15312 2.17787 2.21624 2.24253 Alpha virt. eigenvalues -- 2.30658 2.33703 2.34386 2.37414 2.45853 Alpha virt. eigenvalues -- 2.51766 2.52562 2.56588 2.63415 2.64194 Alpha virt. eigenvalues -- 2.69415 2.70002 2.72853 2.77357 2.78692 Alpha virt. eigenvalues -- 2.80601 2.83904 2.86654 2.91984 2.97332 Alpha virt. eigenvalues -- 2.97380 3.00046 3.08662 3.11394 3.12426 Alpha virt. eigenvalues -- 3.18755 3.21862 3.22539 3.27631 3.29579 Alpha virt. eigenvalues -- 3.31732 3.34712 3.36803 3.38476 3.43032 Alpha virt. eigenvalues -- 3.47564 3.50490 3.51699 3.54047 3.57938 Alpha virt. eigenvalues -- 3.59338 3.61266 3.65548 3.65880 3.71300 Alpha virt. eigenvalues -- 3.72752 3.77691 3.81731 3.86077 3.93041 Alpha virt. eigenvalues -- 4.02098 4.10651 4.20907 4.29099 4.41580 Alpha virt. eigenvalues -- 4.50375 4.75040 4.97377 5.02714 5.48403 Alpha virt. eigenvalues -- 5.89965 6.81862 6.91805 6.99626 7.22750 Alpha virt. eigenvalues -- 7.28720 23.79840 23.85395 23.99480 24.11915 Alpha virt. eigenvalues -- 24.19830 49.93251 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.436622 0.006218 0.195939 -0.157244 -0.092722 0.000738 2 C 0.006218 5.297985 0.343105 0.128414 -0.049024 -0.003240 3 C 0.195939 0.343105 5.083712 0.249533 -0.259956 -0.006696 4 C -0.157244 0.128414 0.249533 5.092537 0.486483 -0.185488 5 C -0.092722 -0.049024 -0.259956 0.486483 5.394757 0.363435 6 O 0.000738 -0.003240 -0.006696 -0.185488 0.363435 8.014721 7 H 0.001159 0.011653 0.017939 0.074243 -0.123584 0.273050 8 H 0.001252 0.014100 -0.001711 -0.028498 0.384845 -0.055832 9 H 0.002586 -0.000854 -0.020261 0.383200 -0.055153 -0.011792 10 H -0.004619 -0.023168 0.390078 -0.041249 -0.025838 -0.000484 11 H -0.033795 0.406580 -0.062661 -0.012120 0.003584 -0.000117 12 H 0.403899 -0.031616 -0.013353 0.000627 0.000141 -0.000003 13 H 0.403719 -0.031384 -0.013480 0.000698 0.000140 -0.000003 14 H 0.424957 -0.068699 0.000843 0.004281 0.001270 -0.000000 7 8 9 10 11 12 1 C 0.001159 0.001252 0.002586 -0.004619 -0.033795 0.403899 2 C 0.011653 0.014100 -0.000854 -0.023168 0.406580 -0.031616 3 C 0.017939 -0.001711 -0.020261 0.390078 -0.062661 -0.013353 4 C 0.074243 -0.028498 0.383200 -0.041249 -0.012120 0.000627 5 C -0.123584 0.384845 -0.055153 -0.025838 0.003584 0.000141 6 O 0.273050 -0.055832 -0.011792 -0.000484 -0.000117 -0.000003 7 H 0.450212 0.008597 0.013225 0.000121 0.000001 -0.000000 8 H 0.008597 0.563835 0.006850 0.005245 0.000063 -0.000000 9 H 0.013225 0.006850 0.624905 0.006783 0.005794 0.000010 10 H 0.000121 0.005245 0.006783 0.616674 0.008556 0.000022 11 H 0.000001 0.000063 0.005794 0.008556 0.612252 -0.002608 12 H -0.000000 -0.000000 0.000010 0.000022 -0.002608 0.592508 13 H -0.000000 -0.000000 0.000010 0.000021 -0.002607 -0.043225 14 H 0.000000 0.000010 0.000050 0.006936 0.006671 -0.028533 13 14 1 C 0.403719 0.424957 2 C -0.031384 -0.068699 3 C -0.013480 0.000843 4 C 0.000698 0.004281 5 C 0.000140 0.001270 6 O -0.000003 -0.000000 7 H -0.000000 0.000000 8 H -0.000000 0.000010 9 H 0.000010 0.000050 10 H 0.000021 0.006936 11 H -0.002607 0.006671 12 H -0.043225 -0.028533 13 H 0.592501 -0.028533 14 H -0.028533 0.571741 Mulliken charges: 1 1 C -0.588707 2 C -0.000069 3 C 0.096969 4 C 0.004584 5 C -0.028379 6 O -0.388287 7 H 0.273385 8 H 0.101246 9 H 0.044649 10 H 0.060924 11 H 0.070407 12 H 0.122132 13 H 0.122142 14 H 0.109006 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.235427 2 C 0.070338 3 C 0.157893 4 C 0.049232 5 C 0.072867 6 O -0.114903 Electronic spatial extent (au): = 967.8156 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.6711 Y= -0.8647 Z= 0.0007 Tot= 1.0945 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9963 YY= -32.2147 ZZ= -40.7810 XY= 3.2701 XZ= -0.0012 YZ= -0.0010 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3323 YY= 5.4493 ZZ= -3.1170 XY= 3.2701 XZ= -0.0012 YZ= -0.0010 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.8978 YYY= -1.5521 ZZZ= 0.0053 XYY= -13.1762 XXY= -13.7017 XXZ= 0.0048 XZZ= -2.7423 YZZ= -0.5955 YYZ= 0.0027 XYZ= 0.0049 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1204.1258 YYYY= -93.6744 ZZZZ= -54.0217 XXXY= 41.0851 XXXZ= -0.0220 YYYX= 8.6817 YYYZ= -0.0008 ZZZX= -0.0087 ZZZY= -0.0012 XXYY= -177.3111 XXZZ= -200.4295 YYZZ= -27.9682 XXYZ= -0.0173 YYXZ= -0.0072 ZZXY= 0.3996 N-N= 2.094074354856D+02 E-N=-1.049302443421D+03 KE= 2.694921358905D+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 -0.000154790 -0.000004719 -0.000099379 2 6 0.000433954 0.000001016 -0.000318884 3 6 -0.002557290 0.000023992 -0.000899332 4 6 0.003635509 0.000005205 -0.009298046 5 6 -0.014385653 -0.000060033 0.006039655 6 8 0.018046672 0.000032403 -0.002609613 7 1 -0.002740634 0.000001922 -0.000845036 8 1 0.000232088 0.000005219 0.008439761 9 1 -0.002232693 -0.000008084 -0.000903149 10 1 -0.000108891 0.000000453 0.000513747 11 1 -0.000187599 0.000002930 -0.000047801 12 1 0.000031266 0.000011017 -0.000010820 13 1 0.000031373 -0.000011598 -0.000008470 14 1 -0.000043311 0.000000276 0.000047366 ------------------------------------------------------------------- Cartesian Forces: Max 0.018046672 RMS 0.004278669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018911484 RMS 0.003852807 Search for a local minimum. Step number 1 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00807 0.01451 0.01666 0.02103 0.02191 Eigenvalues --- 0.02199 0.02687 0.02905 0.02947 0.07129 Eigenvalues --- 0.07230 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22000 0.32709 0.34186 Eigenvalues --- 0.34187 0.34567 0.34892 0.35008 0.35250 Eigenvalues --- 0.35257 0.38482 0.51191 0.55132 0.57597 Eigenvalues --- 0.58308 RFO step: Lambda=-3.47869206D-03 EMin= 8.07451390D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04017582 RMS(Int)= 0.00095761 Iteration 2 RMS(Cart)= 0.00122686 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82866 0.00007 0.00000 0.00022 0.00022 2.82888 R2 2.07016 -0.00002 0.00000 -0.00006 -0.00006 2.07011 R3 2.07017 -0.00002 0.00000 -0.00006 -0.00006 2.07011 R4 2.06384 -0.00006 0.00000 -0.00017 -0.00017 2.06367 R5 2.52895 0.00016 0.00000 0.00028 0.00028 2.52922 R6 2.05663 0.00015 0.00000 0.00042 0.00042 2.05704 R7 2.73670 0.00082 0.00000 0.00211 0.00211 2.73881 R8 2.05850 -0.00033 0.00000 -0.00093 -0.00093 2.05758 R9 2.52305 0.00701 0.00000 0.01194 0.01194 2.53500 R10 2.05271 0.00154 0.00000 0.00431 0.00431 2.05703 R11 2.58682 -0.00383 0.00000 -0.00743 -0.00743 2.57939 R12 2.05259 -0.00332 0.00000 -0.00932 -0.00932 2.04328 R13 1.81715 0.00233 0.00000 0.00421 0.00421 1.82136 A1 1.94348 0.00004 0.00000 0.00027 0.00027 1.94375 A2 1.94347 0.00003 0.00000 0.00025 0.00025 1.94372 A3 1.94636 -0.00006 0.00000 -0.00047 -0.00047 1.94590 A4 1.85859 -0.00000 0.00000 0.00016 0.00016 1.85875 A5 1.88412 -0.00000 0.00000 -0.00010 -0.00010 1.88402 A6 1.88412 -0.00000 0.00000 -0.00010 -0.00010 1.88401 A7 2.18281 0.00009 0.00000 0.00039 0.00039 2.18319 A8 2.03190 -0.00017 0.00000 -0.00099 -0.00099 2.03092 A9 2.06848 0.00009 0.00000 0.00060 0.00060 2.06908 A10 2.18136 0.00099 0.00000 0.00445 0.00445 2.18581 A11 2.06826 -0.00007 0.00000 0.00037 0.00037 2.06863 A12 2.03356 -0.00092 0.00000 -0.00481 -0.00481 2.02875 A13 2.14935 0.00212 0.00000 0.00948 0.00948 2.15883 A14 2.06725 -0.00296 0.00000 -0.01639 -0.01639 2.05086 A15 2.06659 0.00084 0.00000 0.00691 0.00691 2.07349 A16 2.12615 0.01891 0.00000 0.08462 0.08462 2.21078 A17 2.13029 -0.00149 0.00000 0.00643 0.00643 2.13672 A18 2.02674 -0.01742 0.00000 -0.09105 -0.09105 1.93569 A19 1.91608 -0.00303 0.00000 -0.01852 -0.01852 1.89756 D1 2.10596 -0.00002 0.00000 -0.00030 -0.00030 2.10565 D2 -1.03564 -0.00002 0.00000 -0.00027 -0.00027 -1.03591 D3 -2.10572 0.00002 0.00000 0.00025 0.00025 -2.10547 D4 1.03587 0.00002 0.00000 0.00028 0.00028 1.03615 D5 0.00011 -0.00000 0.00000 -0.00004 -0.00004 0.00008 D6 -3.14148 -0.00000 0.00000 -0.00000 -0.00000 -3.14149 D7 3.14151 0.00001 0.00000 0.00017 0.00017 -3.14150 D8 -0.00007 0.00000 0.00000 0.00007 0.00007 0.00000 D9 -0.00008 0.00000 0.00000 0.00014 0.00014 0.00006 D10 3.14153 0.00000 0.00000 0.00003 0.00003 3.14156 D11 3.14137 0.00000 0.00000 0.00010 0.00010 3.14147 D12 -0.00004 -0.00000 0.00000 -0.00016 -0.00016 -0.00020 D13 -0.00024 0.00001 0.00000 0.00020 0.00020 -0.00004 D14 3.14153 -0.00000 0.00000 -0.00006 -0.00006 3.14147 D15 -3.14070 -0.00003 0.00000 -0.00106 -0.00106 3.14142 D16 0.00019 -0.00000 0.00000 -0.00004 -0.00003 0.00015 D17 0.00072 -0.00003 0.00000 -0.00080 -0.00080 -0.00008 D18 -3.14158 0.00000 0.00000 0.00022 0.00023 -3.14136 D19 0.00000 0.00002 0.00000 0.00043 0.00041 0.00041 D20 -3.14092 -0.00002 0.00000 -0.00056 -0.00055 -3.14147 Item Value Threshold Converged? Maximum Force 0.018911 0.000450 NO RMS Force 0.003853 0.000300 NO Maximum Displacement 0.153907 0.001800 NO RMS Displacement 0.039872 0.001200 NO Predicted change in Energy=-1.768249D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.002991 0.000116 -0.014778 2 6 0 -0.010248 -0.000018 1.482140 3 6 0 1.078087 -0.000111 2.261152 4 6 0 1.069061 -0.000344 3.710441 5 6 0 2.180548 -0.000567 4.461520 6 8 0 2.242933 -0.000608 5.825046 7 1 0 1.345205 -0.000825 6.175812 8 1 0 3.171924 -0.000450 4.029910 9 1 0 0.100460 -0.000255 4.207146 10 1 0 2.057696 -0.000088 1.785863 11 1 0 -0.989815 -0.000069 1.956867 12 1 0 -0.513463 -0.877512 -0.418586 13 1 0 -0.513273 0.877942 -0.418398 14 1 0 1.022608 0.000051 -0.405864 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496976 0.000000 3 C 2.517080 1.338408 0.000000 4 C 3.874760 2.475931 1.449317 0.000000 5 C 4.977851 3.698147 2.461105 1.341462 0.000000 6 O 6.254669 4.892613 3.749427 2.418580 1.364953 7 H 6.334426 4.885470 3.923763 2.480788 1.906986 8 H 5.138252 4.076438 2.740922 2.126991 1.081256 9 H 4.223049 2.727254 2.177762 1.088533 2.095584 10 H 2.732054 2.090129 1.088822 2.163655 2.678476 11 H 2.207498 1.088539 2.090170 2.704439 4.040357 12 H 1.095453 2.153133 3.237880 4.508068 5.642886 13 H 1.095453 2.153112 3.237807 4.508046 5.642876 14 H 1.092048 2.152058 2.667594 4.116568 5.003224 6 7 8 9 10 6 O 0.000000 7 H 0.963822 0.000000 8 H 2.021271 2.818119 0.000000 9 H 2.684733 2.329171 3.076573 0.000000 10 H 4.043429 4.447393 2.505445 3.113420 0.000000 11 H 5.041177 4.822014 4.649470 2.500491 3.052305 12 H 6.881106 6.907193 5.842981 4.748040 3.498618 13 H 6.881069 6.907227 5.842918 4.748005 3.498511 14 H 6.349286 6.589578 4.929062 4.704277 2.423855 11 12 13 14 11 H 0.000000 12 H 2.576741 0.000000 13 H 2.576796 1.755454 0.000000 14 H 3.103603 1.769123 1.769119 0.000000 Stoichiometry C5H8O Framework group C1[X(C5H8O)] Deg. of freedom 36 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 3.133214 0.160798 0.000028 2 6 0 1.760041 -0.435302 -0.000015 3 6 0 0.618207 0.262946 -0.000063 4 6 0 -0.712753 -0.310696 0.000000 5 6 0 -1.837896 0.419765 0.000085 6 8 0 -3.117743 -0.054668 -0.000037 7 1 0 -3.090542 -1.018106 0.000179 8 1 0 -1.827187 1.500968 -0.000027 9 1 0 -0.792283 -1.396320 -0.000104 10 1 0 0.673726 1.350351 -0.000074 11 1 0 1.705024 -1.522450 0.000025 12 1 0 3.706379 -0.157233 0.877726 13 1 0 3.706352 -0.157124 -0.877728 14 1 0 3.095593 1.252198 0.000092 --------------------------------------------------------------------- Rotational constants (GHZ): 26.1107563 1.2119529 1.1664969 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 222 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 316 primitive gaussians, 222 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.7439686147 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 210 RedAO= T EigKep= 1.02D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316740/Gau-272382.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000024 -0.000000 -0.000531 Ang= 0.06 deg. ExpMin= 4.38D-02 ExpMax= 8.59D+03 ExpMxC= 1.30D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -270.625211465 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0043 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 0.000131749 0.000004891 -0.000009629 2 6 0.000095383 -0.000002264 0.000651429 3 6 0.000557074 -0.000009683 -0.000223351 4 6 0.002426012 0.000002502 0.003197371 5 6 -0.002318226 0.000024203 -0.001692010 6 8 -0.000472673 -0.000010764 -0.003841223 7 1 -0.001316892 0.000001914 0.002298827 8 1 0.001364051 -0.000007245 -0.000433730 9 1 -0.000525427 -0.000003636 -0.000039202 10 1 0.000096788 0.000000255 0.000005391 11 1 -0.000048271 0.000000167 -0.000013330 12 1 0.000008279 0.000000055 0.000054602 13 1 0.000007538 -0.000000399 0.000051124 14 1 -0.000005385 0.000000004 -0.000006268 ------------------------------------------------------------------- Cartesian Forces: Max 0.003841223 RMS 0.001085610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004326500 RMS 0.000900633 Search for a local minimum. Step number 2 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.61D-03 DEPred=-1.77D-03 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 5.0454D-01 3.8671D-01 Trust test= 9.12D-01 RLast= 1.29D-01 DXMaxT set to 3.87D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00807 0.01451 0.01667 0.02103 0.02193 Eigenvalues --- 0.02208 0.02702 0.02905 0.02947 0.07131 Eigenvalues --- 0.07227 0.14956 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16741 0.21546 Eigenvalues --- 0.22000 0.22000 0.23830 0.32710 0.34186 Eigenvalues --- 0.34187 0.34567 0.34893 0.35007 0.35219 Eigenvalues --- 0.35604 0.38519 0.50939 0.55009 0.57598 Eigenvalues --- 0.60764 RFO step: Lambda=-1.01300988D-04 EMin= 8.07451381D-03 Quartic linear search produced a step of -0.06326. Iteration 1 RMS(Cart)= 0.00439073 RMS(Int)= 0.00004227 Iteration 2 RMS(Cart)= 0.00003787 RMS(Int)= 0.00000028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82888 -0.00009 -0.00001 -0.00023 -0.00025 2.82863 R2 2.07011 -0.00002 0.00000 -0.00007 -0.00007 2.07004 R3 2.07011 -0.00002 0.00000 -0.00007 -0.00006 2.07004 R4 2.06367 -0.00000 0.00001 -0.00002 -0.00001 2.06366 R5 2.52922 -0.00058 -0.00002 -0.00091 -0.00093 2.52829 R6 2.05704 0.00004 -0.00003 0.00014 0.00011 2.05715 R7 2.73881 -0.00051 -0.00013 -0.00103 -0.00117 2.73764 R8 2.05758 0.00008 0.00006 0.00014 0.00020 2.05778 R9 2.53500 -0.00433 -0.00076 -0.00585 -0.00660 2.52839 R10 2.05703 0.00045 -0.00027 0.00159 0.00132 2.05835 R11 2.57939 -0.00162 0.00047 -0.00365 -0.00318 2.57620 R12 2.04328 0.00142 0.00059 0.00292 0.00351 2.04679 R13 1.82136 0.00206 -0.00027 0.00389 0.00363 1.82498 A1 1.94375 -0.00006 -0.00002 -0.00037 -0.00039 1.94336 A2 1.94372 -0.00006 -0.00002 -0.00033 -0.00035 1.94337 A3 1.94590 0.00004 0.00003 0.00020 0.00023 1.94613 A4 1.85875 0.00005 -0.00001 0.00026 0.00025 1.85900 A5 1.88402 0.00002 0.00001 0.00013 0.00014 1.88415 A6 1.88401 0.00002 0.00001 0.00013 0.00014 1.88415 A7 2.18319 -0.00022 -0.00002 -0.00089 -0.00092 2.18228 A8 2.03092 0.00008 0.00006 0.00017 0.00024 2.03115 A9 2.06908 0.00014 -0.00004 0.00072 0.00068 2.06975 A10 2.18581 -0.00054 -0.00028 -0.00190 -0.00218 2.18363 A11 2.06863 0.00032 -0.00002 0.00147 0.00145 2.07007 A12 2.02875 0.00022 0.00030 0.00043 0.00073 2.02948 A13 2.15883 -0.00122 -0.00060 -0.00432 -0.00492 2.15391 A14 2.05086 0.00033 0.00104 -0.00056 0.00047 2.05134 A15 2.07349 0.00089 -0.00044 0.00488 0.00445 2.07794 A16 2.21078 -0.00103 -0.00535 0.00340 -0.00196 2.20882 A17 2.13672 0.00067 -0.00041 0.00366 0.00326 2.13997 A18 1.93569 0.00037 0.00576 -0.00706 -0.00130 1.93439 A19 1.89756 0.00303 0.00117 0.01601 0.01718 1.91474 D1 2.10565 0.00001 0.00002 0.00006 0.00008 2.10573 D2 -1.03591 0.00001 0.00002 0.00000 0.00002 -1.03589 D3 -2.10547 -0.00001 -0.00002 -0.00007 -0.00009 -2.10556 D4 1.03615 -0.00001 -0.00002 -0.00013 -0.00015 1.03600 D5 0.00008 0.00000 0.00000 0.00001 0.00001 0.00008 D6 -3.14149 -0.00000 0.00000 -0.00005 -0.00005 -3.14154 D7 -3.14150 -0.00000 -0.00001 -0.00012 -0.00013 3.14155 D8 0.00000 -0.00000 -0.00000 -0.00002 -0.00002 -0.00002 D9 0.00006 -0.00000 -0.00001 -0.00007 -0.00007 -0.00002 D10 3.14156 0.00000 -0.00000 0.00004 0.00004 -3.14158 D11 3.14147 0.00000 -0.00001 0.00006 0.00005 3.14152 D12 -0.00020 0.00000 0.00001 0.00016 0.00017 -0.00003 D13 -0.00004 -0.00000 -0.00001 -0.00005 -0.00006 -0.00009 D14 3.14147 0.00000 0.00000 0.00006 0.00006 3.14153 D15 3.14142 0.00001 0.00007 0.00017 0.00024 -3.14152 D16 0.00015 -0.00000 0.00000 -0.00011 -0.00011 0.00004 D17 -0.00008 0.00000 0.00005 0.00007 0.00012 0.00003 D18 -3.14136 -0.00001 -0.00001 -0.00021 -0.00023 -3.14159 D19 0.00041 -0.00001 -0.00003 -0.00022 -0.00025 0.00017 D20 -3.14147 0.00000 0.00003 0.00003 0.00007 -3.14140 Item Value Threshold Converged? Maximum Force 0.004326 0.000450 NO RMS Force 0.000901 0.000300 NO Maximum Displacement 0.018709 0.001800 NO RMS Displacement 0.004400 0.001200 NO Predicted change in Energy=-5.798233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004486 0.000127 -0.013489 2 6 0 -0.009692 -0.000057 1.483289 3 6 0 1.078466 -0.000160 2.261703 4 6 0 1.066703 -0.000284 3.710354 5 6 0 2.177559 -0.000462 4.456114 6 8 0 2.241331 -0.000661 5.817889 7 1 0 1.348381 -0.000807 6.185713 8 1 0 3.170738 -0.000488 4.023988 9 1 0 0.096777 -0.000261 4.206002 10 1 0 2.058721 -0.000127 1.787503 11 1 0 -0.989499 -0.000082 1.957659 12 1 0 -0.511833 -0.877559 -0.417246 13 1 0 -0.511675 0.878004 -0.417039 14 1 0 1.024252 0.000083 -0.404169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496845 0.000000 3 C 2.515935 1.337916 0.000000 4 C 3.872378 2.473549 1.448699 0.000000 5 C 4.969869 3.690766 2.454270 1.337968 0.000000 6 O 6.245674 4.884246 3.741485 2.412769 1.363268 7 H 6.343197 4.894604 3.933282 2.491334 1.918085 8 H 5.130923 4.070662 2.735553 2.127282 1.083115 9 H 4.220500 2.724794 2.178076 1.089231 2.095760 10 H 2.731932 2.090665 1.088928 2.163667 2.671255 11 H 2.207585 1.088599 2.090197 2.701834 4.033923 12 H 1.095417 2.152717 3.236611 4.505382 5.634870 13 H 1.095419 2.152725 3.236569 4.505334 5.634829 14 H 1.092041 2.152101 2.666424 4.114742 4.995245 6 7 8 9 10 6 O 0.000000 7 H 0.965740 0.000000 8 H 2.020366 2.827373 0.000000 9 H 2.682777 2.342171 3.079345 0.000000 10 H 4.034521 4.455203 2.497688 3.114219 0.000000 11 H 5.033849 4.831368 4.645136 2.497006 3.052965 12 H 6.872101 6.915790 5.835678 4.744943 3.498365 13 H 6.872075 6.915811 5.835635 4.744900 3.498293 14 H 6.339976 6.597849 4.920974 4.702541 2.423542 11 12 13 14 11 H 0.000000 12 H 2.576491 0.000000 13 H 2.576537 1.755564 0.000000 14 H 3.103776 1.769176 1.769175 0.000000 Stoichiometry C5H8O Framework group C1[X(C5H8O)] Deg. of freedom 36 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 3.129999 0.161123 0.000014 2 6 0 1.757220 -0.435553 0.000020 3 6 0 0.616125 0.262960 -0.000011 4 6 0 -0.713278 -0.312726 -0.000060 5 6 0 -1.833153 0.419420 -0.000012 6 8 0 -3.112009 -0.052836 0.000021 7 1 0 -3.102542 -1.018530 0.000156 8 1 0 -1.822488 1.502482 0.000030 9 1 0 -0.791504 -1.399144 -0.000107 10 1 0 0.670573 1.350526 -0.000023 11 1 0 1.702440 -1.522773 0.000023 12 1 0 3.703011 -0.156909 0.877768 13 1 0 3.702977 -0.156820 -0.877796 14 1 0 3.092132 1.252507 0.000068 --------------------------------------------------------------------- Rotational constants (GHZ): 26.0731641 1.2154136 1.1696280 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 222 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 316 primitive gaussians, 222 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.9106014097 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 210 RedAO= T EigKep= 1.02D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316740/Gau-272382.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000001 -0.000000 0.000105 Ang= 0.01 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -270.625271795 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0042 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 -0.000032372 -0.000001254 -0.000069579 2 6 -0.000006999 0.000002201 0.000060925 3 6 0.000114812 0.000003056 -0.000351506 4 6 0.000054414 -0.000002817 0.000854774 5 6 -0.000314025 -0.000001970 0.000423235 6 8 -0.000205678 -0.000000112 -0.000625425 7 1 0.000174516 0.000001695 -0.000092576 8 1 0.000119191 0.000001015 -0.000039081 9 1 0.000107128 -0.000000584 -0.000128394 10 1 -0.000027244 -0.000000718 0.000017413 11 1 0.000021577 0.000000063 -0.000017356 12 1 0.000000090 -0.000002600 -0.000021005 13 1 0.000000138 0.000001941 -0.000019448 14 1 -0.000005547 0.000000083 0.000008025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000854774 RMS 0.000199802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000718865 RMS 0.000136437 Search for a local minimum. Step number 3 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.03D-05 DEPred=-5.80D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 6.5037D-01 6.3515D-02 Trust test= 1.04D+00 RLast= 2.12D-02 DXMaxT set to 3.87D-01 ITU= 1 1 0 Eigenvalues --- 0.00807 0.01451 0.01667 0.02103 0.02194 Eigenvalues --- 0.02210 0.02703 0.02905 0.02947 0.07131 Eigenvalues --- 0.07231 0.14894 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16012 0.16998 0.21349 Eigenvalues --- 0.22000 0.22021 0.23599 0.32726 0.34186 Eigenvalues --- 0.34187 0.34567 0.34892 0.35007 0.35197 Eigenvalues --- 0.35449 0.39022 0.48559 0.55851 0.57608 Eigenvalues --- 0.59918 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.36946343D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.04135 -0.04135 Iteration 1 RMS(Cart)= 0.00064819 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82863 0.00010 -0.00001 0.00033 0.00032 2.82895 R2 2.07004 0.00001 -0.00000 0.00003 0.00003 2.07007 R3 2.07004 0.00001 -0.00000 0.00003 0.00003 2.07007 R4 2.06366 -0.00001 -0.00000 -0.00003 -0.00003 2.06363 R5 2.52829 0.00005 -0.00004 0.00012 0.00008 2.52837 R6 2.05715 -0.00003 0.00000 -0.00008 -0.00008 2.05708 R7 2.73764 0.00039 -0.00005 0.00110 0.00105 2.73869 R8 2.05778 -0.00003 0.00001 -0.00010 -0.00009 2.05768 R9 2.52839 -0.00037 -0.00027 -0.00050 -0.00077 2.52762 R10 2.05835 -0.00015 0.00005 -0.00048 -0.00042 2.05792 R11 2.57620 -0.00072 -0.00013 -0.00141 -0.00154 2.57466 R12 2.04679 0.00013 0.00015 0.00027 0.00042 2.04721 R13 1.82498 -0.00020 0.00015 -0.00045 -0.00030 1.82469 A1 1.94336 0.00003 -0.00002 0.00019 0.00017 1.94354 A2 1.94337 0.00002 -0.00001 0.00017 0.00016 1.94353 A3 1.94613 -0.00002 0.00001 -0.00015 -0.00014 1.94599 A4 1.85900 -0.00002 0.00001 -0.00007 -0.00006 1.85894 A5 1.88415 -0.00001 0.00001 -0.00007 -0.00007 1.88409 A6 1.88415 -0.00001 0.00001 -0.00007 -0.00007 1.88408 A7 2.18228 0.00004 -0.00004 0.00020 0.00017 2.18244 A8 2.03115 -0.00003 0.00001 -0.00014 -0.00013 2.03102 A9 2.06975 -0.00001 0.00003 -0.00006 -0.00004 2.06972 A10 2.18363 0.00002 -0.00009 0.00017 0.00008 2.18371 A11 2.07007 -0.00001 0.00006 -0.00006 -0.00000 2.07007 A12 2.02948 -0.00002 0.00003 -0.00011 -0.00007 2.02941 A13 2.15391 -0.00018 -0.00020 -0.00072 -0.00092 2.15298 A14 2.05134 0.00002 0.00002 -0.00006 -0.00004 2.05130 A15 2.07794 0.00016 0.00018 0.00078 0.00096 2.07890 A16 2.20882 -0.00003 -0.00008 0.00009 0.00001 2.20883 A17 2.13997 0.00002 0.00013 0.00008 0.00021 2.14018 A18 1.93439 0.00000 -0.00005 -0.00016 -0.00022 1.93417 A19 1.91474 -0.00003 0.00071 -0.00065 0.00006 1.91480 D1 2.10573 -0.00001 0.00000 -0.00010 -0.00010 2.10563 D2 -1.03589 -0.00000 0.00000 -0.00007 -0.00007 -1.03596 D3 -2.10556 0.00000 -0.00000 0.00004 0.00004 -2.10552 D4 1.03600 0.00001 -0.00001 0.00008 0.00007 1.03608 D5 0.00008 -0.00000 0.00000 -0.00004 -0.00004 0.00005 D6 -3.14154 -0.00000 -0.00000 -0.00000 -0.00000 -3.14154 D7 3.14155 0.00000 -0.00001 0.00006 0.00005 -3.14158 D8 -0.00002 0.00000 -0.00000 0.00002 0.00002 -0.00000 D9 -0.00002 0.00000 -0.00000 0.00002 0.00002 0.00000 D10 -3.14158 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D11 3.14152 0.00000 0.00000 0.00003 0.00003 3.14155 D12 -0.00003 -0.00000 0.00001 -0.00001 -0.00001 -0.00004 D13 -0.00009 0.00000 -0.00000 0.00007 0.00007 -0.00003 D14 3.14153 0.00000 0.00000 0.00003 0.00003 3.14156 D15 -3.14152 -0.00000 0.00001 -0.00009 -0.00008 3.14158 D16 0.00004 -0.00000 -0.00000 -0.00002 -0.00002 0.00002 D17 0.00003 -0.00000 0.00000 -0.00005 -0.00005 -0.00001 D18 -3.14159 0.00000 -0.00001 0.00002 0.00001 -3.14157 D19 0.00017 -0.00000 -0.00001 -0.00004 -0.00005 0.00012 D20 -3.14140 -0.00000 0.00000 -0.00010 -0.00010 -3.14150 Item Value Threshold Converged? Maximum Force 0.000719 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.001810 0.001800 NO RMS Displacement 0.000648 0.001200 YES Predicted change in Energy=-1.184739D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004654 0.000134 -0.013608 2 6 0 -0.009739 -0.000036 1.483337 3 6 0 1.078216 -0.000158 2.262110 4 6 0 1.066115 -0.000332 3.711312 5 6 0 2.177151 -0.000494 4.456073 6 8 0 2.241843 -0.000647 5.816989 7 1 0 1.349319 -0.000731 6.185435 8 1 0 3.170324 -0.000488 4.023377 9 1 0 0.096256 -0.000328 4.206600 10 1 0 2.058570 -0.000136 1.788230 11 1 0 -0.989637 -0.000065 1.957424 12 1 0 -0.511511 -0.877550 -0.417609 13 1 0 -0.511366 0.877998 -0.417403 14 1 0 1.024518 0.000097 -0.403993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497014 0.000000 3 C 2.516232 1.337958 0.000000 4 C 3.873206 2.474133 1.449253 0.000000 5 C 4.969687 3.690481 2.453800 1.337561 0.000000 6 O 6.245067 4.883662 3.740480 2.411682 1.362452 7 H 6.343205 4.894565 3.932681 2.490279 1.917289 8 H 5.130176 4.069963 2.734772 2.127223 1.083336 9 H 4.221202 2.725325 2.178368 1.089007 2.095796 10 H 2.732250 2.090660 1.088878 2.164072 2.670477 11 H 2.207618 1.088558 2.090179 2.702266 4.033831 12 H 1.095432 2.152998 3.236965 4.506263 5.634795 13 H 1.095433 2.152995 3.236930 4.506240 5.634771 14 H 1.092027 2.152139 2.666643 4.115515 4.994878 6 7 8 9 10 6 O 0.000000 7 H 0.965583 0.000000 8 H 2.019683 2.826756 0.000000 9 H 2.682703 2.342211 3.079523 0.000000 10 H 4.032925 4.454037 2.496373 3.114351 0.000000 11 H 5.033756 4.831852 4.644721 2.497590 3.052898 12 H 6.871690 6.916046 5.835024 4.745757 3.498699 13 H 6.871668 6.916052 5.834990 4.745742 3.498644 14 H 6.338966 6.597428 4.919968 4.703109 2.423861 11 12 13 14 11 H 0.000000 12 H 2.576697 0.000000 13 H 2.576730 1.755547 0.000000 14 H 3.103725 1.769134 1.769133 0.000000 Stoichiometry C5H8O Framework group C1[X(C5H8O)] Deg. of freedom 36 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 3.130018 0.161486 0.000010 2 6 0 1.757193 -0.435506 0.000001 3 6 0 0.615820 0.262635 -0.000016 4 6 0 -0.713937 -0.313628 -0.000015 5 6 0 -1.832991 0.419030 0.000011 6 8 0 -3.111396 -0.052093 -0.000002 7 1 0 -3.102631 -1.017637 0.000075 8 1 0 -1.821840 1.502309 0.000016 9 1 0 -0.791815 -1.399847 -0.000038 10 1 0 0.669893 1.350170 -0.000022 11 1 0 1.702751 -1.522701 0.000013 12 1 0 3.703206 -0.156282 0.877763 13 1 0 3.703182 -0.156214 -0.877784 14 1 0 3.091799 1.252844 0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 26.0741095 1.2155929 1.1697958 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 222 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 316 primitive gaussians, 222 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.9273895620 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 210 RedAO= T EigKep= 1.02D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316740/Gau-272382.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000001 0.000000 0.000003 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -270.625273074 A.U. after 8 cycles NFock= 8 Conv=0.34D-08 -V/T= 2.0042 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 -0.000007172 0.000000760 -0.000008896 2 6 0.000028294 -0.000000488 0.000032228 3 6 -0.000027033 -0.000001267 -0.000134933 4 6 -0.000089262 -0.000000089 0.000063463 5 6 0.000120077 0.000002666 0.000169107 6 8 -0.000059525 -0.000002192 -0.000061596 7 1 0.000042014 0.000000994 0.000004135 8 1 -0.000030353 -0.000000235 -0.000047612 9 1 0.000013977 -0.000000340 -0.000037229 10 1 0.000001299 -0.000000055 0.000017145 11 1 -0.000004000 0.000000288 -0.000003366 12 1 0.000003186 0.000000095 0.000004572 13 1 0.000002876 -0.000000195 0.000003967 14 1 0.000005623 0.000000058 -0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169107 RMS 0.000046351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096385 RMS 0.000027548 Search for a local minimum. Step number 4 out of a maximum of 62 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.28D-06 DEPred=-1.18D-06 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-03 DXNew= 6.5037D-01 7.7667D-03 Trust test= 1.08D+00 RLast= 2.59D-03 DXMaxT set to 3.87D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00807 0.01451 0.01667 0.02103 0.02194 Eigenvalues --- 0.02210 0.02703 0.02905 0.02947 0.07132 Eigenvalues --- 0.07227 0.14479 0.15743 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16045 0.16932 0.20602 Eigenvalues --- 0.21966 0.22084 0.23564 0.32780 0.34184 Eigenvalues --- 0.34186 0.34550 0.34790 0.34937 0.35027 Eigenvalues --- 0.35526 0.37153 0.48457 0.55562 0.58147 Eigenvalues --- 0.63872 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-1.57559442D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13826 -0.12890 -0.00936 Iteration 1 RMS(Cart)= 0.00036744 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82895 0.00000 0.00004 -0.00002 0.00002 2.82897 R2 2.07007 -0.00000 0.00000 -0.00001 -0.00001 2.07006 R3 2.07007 -0.00000 0.00000 -0.00001 -0.00001 2.07006 R4 2.06363 0.00001 -0.00000 0.00002 0.00001 2.06365 R5 2.52837 -0.00004 0.00000 -0.00007 -0.00007 2.52831 R6 2.05708 0.00000 -0.00001 0.00001 0.00000 2.05708 R7 2.73869 0.00009 0.00013 0.00017 0.00030 2.73899 R8 2.05768 -0.00001 -0.00001 -0.00001 -0.00002 2.05766 R9 2.52762 0.00010 -0.00017 0.00028 0.00011 2.52773 R10 2.05792 -0.00003 -0.00005 -0.00006 -0.00011 2.05782 R11 2.57466 -0.00006 -0.00024 0.00002 -0.00022 2.57444 R12 2.04721 -0.00001 0.00009 -0.00008 0.00001 2.04722 R13 1.82469 -0.00004 -0.00001 -0.00007 -0.00008 1.82461 A1 1.94354 -0.00000 0.00002 -0.00004 -0.00002 1.94352 A2 1.94353 -0.00000 0.00002 -0.00003 -0.00001 1.94352 A3 1.94599 -0.00000 -0.00002 0.00000 -0.00001 1.94597 A4 1.85894 0.00001 -0.00001 0.00004 0.00004 1.85898 A5 1.88409 0.00000 -0.00001 0.00001 0.00000 1.88409 A6 1.88408 0.00000 -0.00001 0.00001 0.00000 1.88409 A7 2.18244 -0.00001 0.00001 -0.00004 -0.00003 2.18242 A8 2.03102 -0.00000 -0.00002 -0.00001 -0.00002 2.03100 A9 2.06972 0.00001 0.00000 0.00005 0.00005 2.06977 A10 2.18371 0.00001 -0.00001 0.00005 0.00004 2.18375 A11 2.07007 0.00001 0.00001 0.00008 0.00009 2.07016 A12 2.02941 -0.00002 -0.00000 -0.00013 -0.00013 2.02927 A13 2.15298 -0.00004 -0.00017 -0.00008 -0.00026 2.15273 A14 2.05130 -0.00001 -0.00000 -0.00009 -0.00009 2.05121 A15 2.07890 0.00005 0.00017 0.00017 0.00034 2.07925 A16 2.20883 0.00004 -0.00002 0.00021 0.00019 2.20902 A17 2.14018 -0.00008 0.00006 -0.00051 -0.00045 2.13974 A18 1.93417 0.00004 -0.00004 0.00030 0.00026 1.93443 A19 1.91480 0.00004 0.00017 0.00013 0.00030 1.91510 D1 2.10563 -0.00000 -0.00001 -0.00001 -0.00003 2.10560 D2 -1.03596 -0.00000 -0.00001 -0.00003 -0.00004 -1.03600 D3 -2.10552 0.00000 0.00000 -0.00000 0.00000 -2.10552 D4 1.03608 0.00000 0.00001 -0.00002 -0.00001 1.03607 D5 0.00005 0.00000 -0.00000 -0.00000 -0.00001 0.00004 D6 -3.14154 -0.00000 -0.00000 -0.00002 -0.00002 -3.14156 D7 -3.14158 -0.00000 0.00001 -0.00003 -0.00002 3.14158 D8 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 D9 0.00000 -0.00000 0.00000 -0.00001 -0.00001 -0.00000 D10 3.14159 0.00000 -0.00000 0.00001 0.00001 -3.14159 D11 3.14155 0.00000 0.00000 0.00002 0.00002 3.14158 D12 -0.00004 0.00000 0.00000 0.00003 0.00003 -0.00001 D13 -0.00003 -0.00000 0.00001 -0.00000 0.00001 -0.00002 D14 3.14156 0.00000 0.00000 0.00001 0.00002 3.14158 D15 3.14158 0.00000 -0.00001 0.00004 0.00003 -3.14158 D16 0.00002 -0.00000 -0.00000 -0.00001 -0.00001 0.00001 D17 -0.00001 0.00000 -0.00001 0.00002 0.00002 0.00000 D18 -3.14157 -0.00000 -0.00000 -0.00002 -0.00002 -3.14159 D19 0.00012 -0.00000 -0.00001 -0.00006 -0.00006 0.00006 D20 -3.14150 -0.00000 -0.00001 -0.00002 -0.00003 -3.14153 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001229 0.001800 YES RMS Displacement 0.000367 0.001200 YES Predicted change in Energy=-7.873189D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.497 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0954 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0954 -DE/DX = 0.0 ! ! R4 R(1,14) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.338 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0886 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4493 -DE/DX = 0.0001 ! ! R8 R(3,10) 1.0889 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3376 -DE/DX = 0.0001 ! ! R10 R(4,9) 1.089 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3625 -DE/DX = -0.0001 ! ! R12 R(5,8) 1.0833 -DE/DX = 0.0 ! ! R13 R(6,7) 0.9656 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.3564 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.356 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.4968 -DE/DX = 0.0 ! ! A4 A(12,1,13) 106.5095 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.9502 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.95 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0447 -DE/DX = 0.0 ! ! A8 A(1,2,11) 116.3691 -DE/DX = 0.0 ! ! A9 A(3,2,11) 118.5861 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.1172 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.6064 -DE/DX = 0.0 ! ! A12 A(4,3,10) 116.2764 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.3567 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.5309 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.1123 -DE/DX = 0.0 ! ! A16 A(4,5,6) 126.5567 -DE/DX = 0.0 ! ! A17 A(4,5,8) 122.6235 -DE/DX = -0.0001 ! ! A18 A(6,5,8) 110.8198 -DE/DX = 0.0 ! ! A19 A(5,6,7) 109.71 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 120.6435 -DE/DX = 0.0 ! ! D2 D(12,1,2,11) -59.3562 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -120.6375 -DE/DX = 0.0 ! ! D4 D(13,1,2,11) 59.3628 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 0.0028 -DE/DX = 0.0 ! ! D6 D(14,1,2,11) -179.9969 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0005 -DE/DX = 0.0 ! ! D8 D(1,2,3,10) -0.0001 -DE/DX = 0.0 ! ! D9 D(11,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D10 D(11,2,3,10) -180.0004 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) 179.9978 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -0.0023 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) -0.0016 -DE/DX = 0.0 ! ! D14 D(10,3,4,9) 179.9983 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -180.0009 -DE/DX = 0.0 ! ! D16 D(3,4,5,8) 0.0011 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) -0.0008 -DE/DX = 0.0 ! ! D18 D(9,4,5,8) -179.9988 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 0.0069 -DE/DX = 0.0 ! ! D20 D(8,5,6,7) -179.9949 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.004654 0.000134 -0.013608 2 6 0 -0.009739 -0.000036 1.483337 3 6 0 1.078216 -0.000158 2.262110 4 6 0 1.066115 -0.000332 3.711312 5 6 0 2.177151 -0.000494 4.456073 6 8 0 2.241843 -0.000647 5.816989 7 1 0 1.349319 -0.000731 6.185435 8 1 0 3.170324 -0.000488 4.023377 9 1 0 0.096256 -0.000328 4.206600 10 1 0 2.058570 -0.000136 1.788230 11 1 0 -0.989637 -0.000065 1.957424 12 1 0 -0.511511 -0.877550 -0.417609 13 1 0 -0.511366 0.877998 -0.417403 14 1 0 1.024518 0.000097 -0.403993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497014 0.000000 3 C 2.516232 1.337958 0.000000 4 C 3.873206 2.474133 1.449253 0.000000 5 C 4.969687 3.690481 2.453800 1.337561 0.000000 6 O 6.245067 4.883662 3.740480 2.411682 1.362452 7 H 6.343205 4.894565 3.932681 2.490279 1.917289 8 H 5.130176 4.069963 2.734772 2.127223 1.083336 9 H 4.221202 2.725325 2.178368 1.089007 2.095796 10 H 2.732250 2.090660 1.088878 2.164072 2.670477 11 H 2.207618 1.088558 2.090179 2.702266 4.033831 12 H 1.095432 2.152998 3.236965 4.506263 5.634795 13 H 1.095433 2.152995 3.236930 4.506240 5.634771 14 H 1.092027 2.152139 2.666643 4.115515 4.994878 6 7 8 9 10 6 O 0.000000 7 H 0.965583 0.000000 8 H 2.019683 2.826756 0.000000 9 H 2.682703 2.342211 3.079523 0.000000 10 H 4.032925 4.454037 2.496373 3.114351 0.000000 11 H 5.033756 4.831852 4.644721 2.497590 3.052898 12 H 6.871690 6.916046 5.835024 4.745757 3.498699 13 H 6.871668 6.916052 5.834990 4.745742 3.498644 14 H 6.338966 6.597428 4.919968 4.703109 2.423861 11 12 13 14 11 H 0.000000 12 H 2.576697 0.000000 13 H 2.576730 1.755547 0.000000 14 H 3.103725 1.769134 1.769133 0.000000 Stoichiometry C5H8O Framework group C1[X(C5H8O)] Deg. of freedom 36 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 3.130018 0.161486 0.000010 2 6 0 1.757193 -0.435506 0.000001 3 6 0 0.615820 0.262635 -0.000016 4 6 0 -0.713937 -0.313628 -0.000015 5 6 0 -1.832991 0.419030 0.000011 6 8 0 -3.111396 -0.052093 -0.000002 7 1 0 -3.102631 -1.017637 0.000075 8 1 0 -1.821840 1.502309 0.000016 9 1 0 -0.791815 -1.399847 -0.000038 10 1 0 0.669893 1.350170 -0.000022 11 1 0 1.702751 -1.522701 0.000013 12 1 0 3.703206 -0.156282 0.877763 13 1 0 3.703182 -0.156214 -0.877784 14 1 0 3.091799 1.252844 0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 26.0741095 1.2155929 1.1697958 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16398 -10.23174 -10.17162 -10.16961 -10.16781 Alpha occ. eigenvalues -- -10.16509 -1.07057 -0.81313 -0.75958 -0.68518 Alpha occ. eigenvalues -- -0.62347 -0.56081 -0.51532 -0.48995 -0.43240 Alpha occ. eigenvalues -- -0.41426 -0.41145 -0.40328 -0.38049 -0.36989 Alpha occ. eigenvalues -- -0.35096 -0.30610 -0.20975 Alpha virt. eigenvalues -- -0.01557 -0.00284 0.01214 0.01904 0.03561 Alpha virt. eigenvalues -- 0.03615 0.04834 0.05108 0.06760 0.07382 Alpha virt. eigenvalues -- 0.08196 0.08444 0.10155 0.11289 0.11874 Alpha virt. eigenvalues -- 0.12464 0.13605 0.14338 0.15290 0.16438 Alpha virt. eigenvalues -- 0.17368 0.19580 0.19752 0.20161 0.20473 Alpha virt. eigenvalues -- 0.21259 0.21585 0.22347 0.23342 0.24636 Alpha virt. eigenvalues -- 0.25607 0.27097 0.27311 0.29491 0.31938 Alpha virt. eigenvalues -- 0.34195 0.37570 0.39848 0.41040 0.41637 Alpha virt. eigenvalues -- 0.44082 0.45462 0.48725 0.50649 0.51420 Alpha virt. eigenvalues -- 0.52933 0.53951 0.55115 0.55536 0.56531 Alpha virt. eigenvalues -- 0.58144 0.59514 0.60164 0.60980 0.62716 Alpha virt. eigenvalues -- 0.62965 0.65684 0.69081 0.70503 0.71744 Alpha virt. eigenvalues -- 0.72629 0.74375 0.74810 0.76729 0.78305 Alpha virt. eigenvalues -- 0.81025 0.81401 0.81566 0.82706 0.84386 Alpha virt. eigenvalues -- 0.90394 0.91887 0.95249 0.99491 0.99823 Alpha virt. eigenvalues -- 1.02807 1.04809 1.08476 1.10201 1.12920 Alpha virt. eigenvalues -- 1.16048 1.17089 1.17379 1.21997 1.24186 Alpha virt. eigenvalues -- 1.27096 1.28884 1.31495 1.31884 1.39486 Alpha virt. eigenvalues -- 1.45484 1.46348 1.47958 1.49852 1.53494 Alpha virt. eigenvalues -- 1.56190 1.60045 1.65350 1.66634 1.70296 Alpha virt. eigenvalues -- 1.75277 1.77207 1.77318 1.80326 1.83871 Alpha virt. eigenvalues -- 1.90897 2.03716 2.06865 2.07490 2.12073 Alpha virt. eigenvalues -- 2.14434 2.15503 2.18279 2.21574 2.24198 Alpha virt. eigenvalues -- 2.30594 2.33782 2.34465 2.40093 2.47071 Alpha virt. eigenvalues -- 2.51452 2.53420 2.56077 2.62549 2.64202 Alpha virt. eigenvalues -- 2.68400 2.69931 2.73395 2.78336 2.78640 Alpha virt. eigenvalues -- 2.80749 2.83944 2.85573 2.91799 2.96682 Alpha virt. eigenvalues -- 2.97403 3.01329 3.09059 3.12012 3.12508 Alpha virt. eigenvalues -- 3.19569 3.21905 3.22547 3.27652 3.28937 Alpha virt. eigenvalues -- 3.30465 3.34639 3.36758 3.38805 3.43244 Alpha virt. eigenvalues -- 3.47535 3.50481 3.51082 3.53128 3.58019 Alpha virt. eigenvalues -- 3.59219 3.62117 3.65465 3.65640 3.71295 Alpha virt. eigenvalues -- 3.72871 3.77291 3.82157 3.86115 3.93325 Alpha virt. eigenvalues -- 4.02614 4.11633 4.20951 4.29167 4.41482 Alpha virt. eigenvalues -- 4.49971 4.74902 4.97291 5.02750 5.47684 Alpha virt. eigenvalues -- 5.88777 6.81812 6.92204 6.99540 7.23326 Alpha virt. eigenvalues -- 7.28506 23.80191 23.85711 23.99485 24.12082 Alpha virt. eigenvalues -- 24.19865 49.93273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.446906 -0.002999 0.197319 -0.173739 -0.080529 0.000654 2 C -0.002999 5.336561 0.307283 0.150735 -0.059734 -0.004966 3 C 0.197319 0.307283 5.124222 0.186326 -0.204582 -0.006293 4 C -0.173739 0.150735 0.186326 5.068337 0.554436 -0.174480 5 C -0.080529 -0.059734 -0.204582 0.554436 5.275735 0.359234 6 O 0.000654 -0.004966 -0.006293 -0.174480 0.359234 8.014814 7 H 0.001038 0.010710 0.016875 0.055941 -0.102078 0.269462 8 H 0.001125 0.014541 -0.002561 -0.032681 0.394125 -0.065341 9 H 0.003007 0.001213 -0.023255 0.389126 -0.061899 -0.010210 10 H -0.004043 -0.026413 0.392094 -0.039493 -0.026881 -0.000509 11 H -0.034052 0.405132 -0.061356 -0.011148 0.003090 -0.000095 12 H 0.404057 -0.032132 -0.012988 0.000644 0.000107 -0.000003 13 H 0.404046 -0.032109 -0.013007 0.000647 0.000108 -0.000003 14 H 0.425374 -0.068912 0.000914 0.004168 0.001246 -0.000000 7 8 9 10 11 12 1 C 0.001038 0.001125 0.003007 -0.004043 -0.034052 0.404057 2 C 0.010710 0.014541 0.001213 -0.026413 0.405132 -0.032132 3 C 0.016875 -0.002561 -0.023255 0.392094 -0.061356 -0.012988 4 C 0.055941 -0.032681 0.389126 -0.039493 -0.011148 0.000644 5 C -0.102078 0.394125 -0.061899 -0.026881 0.003090 0.000107 6 O 0.269462 -0.065341 -0.010210 -0.000509 -0.000095 -0.000003 7 H 0.455868 0.009688 0.010780 0.000110 0.000003 -0.000000 8 H 0.009688 0.574421 0.006994 0.005337 0.000065 -0.000000 9 H 0.010780 0.006994 0.621292 0.006886 0.005938 0.000010 10 H 0.000110 0.005337 0.006886 0.615619 0.008513 0.000031 11 H 0.000003 0.000065 0.005938 0.008513 0.611947 -0.002599 12 H -0.000000 -0.000000 0.000010 0.000031 -0.002599 0.592568 13 H -0.000000 -0.000000 0.000010 0.000031 -0.002598 -0.043179 14 H 0.000000 0.000008 0.000051 0.006880 0.006663 -0.028524 13 14 1 C 0.404046 0.425374 2 C -0.032109 -0.068912 3 C -0.013007 0.000914 4 C 0.000647 0.004168 5 C 0.000108 0.001246 6 O -0.000003 -0.000000 7 H -0.000000 0.000000 8 H -0.000000 0.000008 9 H 0.000010 0.000051 10 H 0.000031 0.006880 11 H -0.002598 0.006663 12 H -0.043179 -0.028524 13 H 0.592568 -0.028524 14 H -0.028524 0.571417 Mulliken charges: 1 1 C -0.588166 2 C 0.001090 3 C 0.099009 4 C 0.021181 5 C -0.052379 6 O -0.382263 7 H 0.271603 8 H 0.094280 9 H 0.050057 10 H 0.061837 11 H 0.070496 12 H 0.122008 13 H 0.122010 14 H 0.109237 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.234910 2 C 0.071586 3 C 0.160845 4 C 0.071238 5 C 0.041902 6 O -0.110660 Electronic spatial extent (au): = 976.5888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5086 Y= -0.9693 Z= 0.0001 Tot= 1.0946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0102 YY= -32.5513 ZZ= -40.7921 XY= 3.6712 XZ= -0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5590 YY= 4.8999 ZZ= -3.3409 XY= 3.6712 XZ= -0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.4441 YYY= -1.4662 ZZZ= 0.0000 XYY= -12.7116 XXY= -15.3694 XXZ= 0.0015 XZZ= -2.8575 YZZ= -0.4463 YYZ= 0.0002 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1198.2691 YYYY= -93.4982 ZZZZ= -54.0599 XXXY= 47.6611 XXXZ= -0.0040 YYYX= 7.8198 YYYZ= -0.0002 ZZZX= -0.0003 ZZZY= -0.0002 XXYY= -179.8487 XXZZ= -202.2899 YYZZ= -27.8058 XXYZ= -0.0021 YYXZ= -0.0003 ZZXY= 0.2807 N-N= 2.089273895620D+02 E-N=-1.048322674482D+03 KE= 2.694825906001D+02 B after Tr= 0.015949 0.000143 -0.002680 Rot= 0.999999 -0.000010 0.001613 -0.000003 Ang= -0.18 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 O,5,B5,4,A4,3,D3,0 H,6,B6,5,A5,4,D4,0 H,5,B7,4,A6,3,D5,0 H,4,B8,5,A7,6,D6,0 H,3,B9,4,A8,5,D7,0 H,2,B10,3,A9,4,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.49701368 B2=1.337958 B3=1.44925282 B4=1.33756145 B5=1.36245221 B6=0.96558345 B7=1.08333596 B8=1.08900692 B9=1.08887812 B10=1.08855803 B11=1.0954324 B12=1.09543268 B13=1.09202713 A1=125.04473898 A2=125.11721416 A3=123.35674748 A4=126.55666752 A5=109.70998929 A6=122.62351057 A7=119.11234049 A8=116.27640549 A9=118.58611537 A10=111.35636001 A11=111.35603045 A12=111.4967911 D1=-179.99950048 D2=179.99777045 D3=179.99912773 D4=0.00688946 D5=0.00108699 D6=-0.00075321 D7=-0.00160769 D8=0.00020859 D9=120.64352564 D10=-120.63750653 D11=0.00280372 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C5H8O1\KDEGLOPPER\11-Ja n-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C5H8O Isomer 1 conformer 2\ \0,1\C,0.0046542332,0.0001338434,-0.0136076485\C,-0.0097386205,-0.0000 359024,1.4833368344\C,1.0782157143,-0.0001577137,2.2621095695\C,1.0661 151812,-0.000332437,3.7113118593\C,2.1771513553,-0.0004942035,4.456073 0391\O,2.2418428849,-0.0006465206,5.8169885454\H,1.3493190519,-0.00073 07217,6.1854347318\H,3.1703235288,-0.0004884733,4.0233770326\H,0.09625 64712,-0.0003279619,4.2065998086\H,2.0585695896,-0.0001360841,1.788230 0163\H,-0.9896366918,-0.0000646858,1.9574236951\H,-0.5115107361,-0.877 5497486,-0.4176093593\H,-0.511366192,0.8779976583,-0.4174031314\H,1.02 45183124,0.0000973147,-0.4039927171\\Version=ES64L-G16RevC.01\State=1- A\HF=-270.6252731\RMSD=3.368e-09\RMSF=4.635e-05\Dipole=-0.429194,-0.00 00269,-0.0355557\Quadrupole=0.9525452,-2.4838807,1.5313355,0.00029,-3. 6236414,-0.0006512\PG=C01 [X(C5H8O1)]\\@ The archive entry for this job was punched. THE SOLUTION TO A PROBLEM CHANGES THE PROBLEM. -- JOHN PEERS PAUL DICKSON'S "THE OFFICIAL RULES" Job cpu time: 0 days 0 hours 9 minutes 31.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 37.2 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 11 15:01:35 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/316740/Gau-272382.chk" -------------------------- C5H8O Isomer 1 conformer 2 -------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0046542332,0.0001338434,-0.0136076485 C,0,-0.0097386205,-0.0000359024,1.4833368344 C,0,1.0782157143,-0.0001577137,2.2621095695 C,0,1.0661151812,-0.000332437,3.7113118593 C,0,2.1771513553,-0.0004942035,4.4560730391 O,0,2.2418428849,-0.0006465206,5.8169885454 H,0,1.3493190519,-0.0007307217,6.1854347318 H,0,3.1703235288,-0.0004884733,4.0233770326 H,0,0.0962564712,-0.0003279619,4.2065998086 H,0,2.0585695896,-0.0001360841,1.7882300163 H,0,-0.9896366918,-0.0000646858,1.9574236951 H,0,-0.5115107361,-0.8775497486,-0.4176093593 H,0,-0.511366192,0.8779976583,-0.4174031314 H,0,1.0245183124,0.0000973147,-0.4039927171 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.497 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.0954 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0954 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.092 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.338 calculate D2E/DX2 analytically ! ! R6 R(2,11) 1.0886 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4493 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0889 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3376 calculate D2E/DX2 analytically ! ! R10 R(4,9) 1.089 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3625 calculate D2E/DX2 analytically ! ! R12 R(5,8) 1.0833 calculate D2E/DX2 analytically ! ! R13 R(6,7) 0.9656 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 111.3564 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 111.356 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 111.4968 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 106.5095 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 107.9502 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 107.95 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 125.0447 calculate D2E/DX2 analytically ! ! A8 A(1,2,11) 116.3691 calculate D2E/DX2 analytically ! ! A9 A(3,2,11) 118.5861 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 125.1172 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 118.6064 calculate D2E/DX2 analytically ! ! A12 A(4,3,10) 116.2764 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 123.3567 calculate D2E/DX2 analytically ! ! A14 A(3,4,9) 117.5309 calculate D2E/DX2 analytically ! ! A15 A(5,4,9) 119.1123 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 126.5567 calculate D2E/DX2 analytically ! ! A17 A(4,5,8) 122.6235 calculate D2E/DX2 analytically ! ! A18 A(6,5,8) 110.8198 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 109.71 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) 120.6435 calculate D2E/DX2 analytically ! ! D2 D(12,1,2,11) -59.3562 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) -120.6375 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,11) 59.3628 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) 0.0028 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,11) -179.9969 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) -179.9995 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,10) -0.0001 calculate D2E/DX2 analytically ! ! D9 D(11,2,3,4) 0.0002 calculate D2E/DX2 analytically ! ! D10 D(11,2,3,10) 179.9996 calculate D2E/DX2 analytically ! ! D11 D(2,3,4,5) 179.9978 calculate D2E/DX2 analytically ! ! D12 D(2,3,4,9) -0.0023 calculate D2E/DX2 analytically ! ! D13 D(10,3,4,5) -0.0016 calculate D2E/DX2 analytically ! ! D14 D(10,3,4,9) 179.9983 calculate D2E/DX2 analytically ! ! D15 D(3,4,5,6) 179.9991 calculate D2E/DX2 analytically ! ! D16 D(3,4,5,8) 0.0011 calculate D2E/DX2 analytically ! ! D17 D(9,4,5,6) -0.0008 calculate D2E/DX2 analytically ! ! D18 D(9,4,5,8) -179.9988 calculate D2E/DX2 analytically ! ! D19 D(4,5,6,7) 0.0069 calculate D2E/DX2 analytically ! ! D20 D(8,5,6,7) -179.9949 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 0.004654 0.000134 -0.013608 2 6 0 -0.009739 -0.000036 1.483337 3 6 0 1.078216 -0.000158 2.262110 4 6 0 1.066115 -0.000332 3.711312 5 6 0 2.177151 -0.000494 4.456073 6 8 0 2.241843 -0.000647 5.816989 7 1 0 1.349319 -0.000731 6.185435 8 1 0 3.170324 -0.000488 4.023377 9 1 0 0.096256 -0.000328 4.206600 10 1 0 2.058570 -0.000136 1.788230 11 1 0 -0.989637 -0.000065 1.957424 12 1 0 -0.511511 -0.877550 -0.417609 13 1 0 -0.511366 0.877998 -0.417403 14 1 0 1.024518 0.000097 -0.403993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497014 0.000000 3 C 2.516232 1.337958 0.000000 4 C 3.873206 2.474133 1.449253 0.000000 5 C 4.969687 3.690481 2.453800 1.337561 0.000000 6 O 6.245067 4.883662 3.740480 2.411682 1.362452 7 H 6.343205 4.894565 3.932681 2.490279 1.917289 8 H 5.130176 4.069963 2.734772 2.127223 1.083336 9 H 4.221202 2.725325 2.178368 1.089007 2.095796 10 H 2.732250 2.090660 1.088878 2.164072 2.670477 11 H 2.207618 1.088558 2.090179 2.702266 4.033831 12 H 1.095432 2.152998 3.236965 4.506263 5.634795 13 H 1.095433 2.152995 3.236930 4.506240 5.634771 14 H 1.092027 2.152139 2.666643 4.115515 4.994878 6 7 8 9 10 6 O 0.000000 7 H 0.965583 0.000000 8 H 2.019683 2.826756 0.000000 9 H 2.682703 2.342211 3.079523 0.000000 10 H 4.032925 4.454037 2.496373 3.114351 0.000000 11 H 5.033756 4.831852 4.644721 2.497590 3.052898 12 H 6.871690 6.916046 5.835024 4.745757 3.498699 13 H 6.871668 6.916052 5.834990 4.745742 3.498644 14 H 6.338966 6.597428 4.919968 4.703109 2.423861 11 12 13 14 11 H 0.000000 12 H 2.576697 0.000000 13 H 2.576730 1.755547 0.000000 14 H 3.103725 1.769134 1.769133 0.000000 Stoichiometry C5H8O Framework group C1[X(C5H8O)] Deg. of freedom 36 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 3.130018 0.161486 0.000010 2 6 0 1.757193 -0.435506 0.000001 3 6 0 0.615820 0.262635 -0.000016 4 6 0 -0.713937 -0.313628 -0.000015 5 6 0 -1.832991 0.419030 0.000011 6 8 0 -3.111396 -0.052093 -0.000002 7 1 0 -3.102631 -1.017637 0.000075 8 1 0 -1.821840 1.502309 0.000016 9 1 0 -0.791815 -1.399847 -0.000038 10 1 0 0.669893 1.350170 -0.000022 11 1 0 1.702751 -1.522701 0.000013 12 1 0 3.703206 -0.156282 0.877763 13 1 0 3.703182 -0.156214 -0.877784 14 1 0 3.091799 1.252844 0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 26.0741095 1.2155929 1.1697958 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 222 symmetry adapted cartesian basis functions of A symmetry. There are 210 symmetry adapted basis functions of A symmetry. 210 basis functions, 316 primitive gaussians, 222 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 208.9273895620 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 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= 210 RedAO= T EigKep= 1.02D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316740/Gau-272382.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000000 -0.000000 0.000000 Ang= 0.00 deg. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -270.625273074 A.U. after 1 cycles NFock= 1 Conv=0.21D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 210 NBasis= 210 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 210 NOA= 23 NOB= 23 NVA= 187 NVB= 187 **** Warning!!: The largest alpha MO coefficient is 0.10071270D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 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=11111111111111 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=262211191. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 9.56D-15 2.22D-09 XBig12= 1.66D+02 1.18D+01. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.56D-15 2.22D-09 XBig12= 3.23D+01 1.02D+00. 42 vectors produced by pass 2 Test12= 9.56D-15 2.22D-09 XBig12= 4.82D-01 1.14D-01. 42 vectors produced by pass 3 Test12= 9.56D-15 2.22D-09 XBig12= 1.23D-03 6.26D-03. 42 vectors produced by pass 4 Test12= 9.56D-15 2.22D-09 XBig12= 2.08D-06 1.64D-04. 31 vectors produced by pass 5 Test12= 9.56D-15 2.22D-09 XBig12= 3.26D-09 5.92D-06. 8 vectors produced by pass 6 Test12= 9.56D-15 2.22D-09 XBig12= 2.70D-12 1.96D-07. 1 vectors produced by pass 7 Test12= 9.56D-15 2.22D-09 XBig12= 2.79D-15 8.32D-09. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 250 with 45 vectors. Isotropic polarizability for W= 0.000000 75.40 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16398 -10.23174 -10.17162 -10.16961 -10.16781 Alpha occ. eigenvalues -- -10.16509 -1.07057 -0.81313 -0.75958 -0.68518 Alpha occ. eigenvalues -- -0.62347 -0.56081 -0.51532 -0.48995 -0.43240 Alpha occ. eigenvalues -- -0.41426 -0.41145 -0.40328 -0.38049 -0.36989 Alpha occ. eigenvalues -- -0.35096 -0.30610 -0.20975 Alpha virt. eigenvalues -- -0.01557 -0.00284 0.01214 0.01904 0.03561 Alpha virt. eigenvalues -- 0.03615 0.04834 0.05108 0.06760 0.07382 Alpha virt. eigenvalues -- 0.08196 0.08444 0.10155 0.11289 0.11874 Alpha virt. eigenvalues -- 0.12464 0.13605 0.14338 0.15290 0.16438 Alpha virt. eigenvalues -- 0.17368 0.19580 0.19752 0.20161 0.20473 Alpha virt. eigenvalues -- 0.21259 0.21585 0.22347 0.23342 0.24636 Alpha virt. eigenvalues -- 0.25607 0.27097 0.27311 0.29491 0.31938 Alpha virt. eigenvalues -- 0.34195 0.37570 0.39848 0.41040 0.41637 Alpha virt. eigenvalues -- 0.44082 0.45462 0.48725 0.50649 0.51420 Alpha virt. eigenvalues -- 0.52933 0.53951 0.55115 0.55536 0.56531 Alpha virt. eigenvalues -- 0.58144 0.59514 0.60164 0.60980 0.62716 Alpha virt. eigenvalues -- 0.62965 0.65684 0.69081 0.70503 0.71744 Alpha virt. eigenvalues -- 0.72629 0.74375 0.74810 0.76729 0.78305 Alpha virt. eigenvalues -- 0.81025 0.81401 0.81566 0.82706 0.84386 Alpha virt. eigenvalues -- 0.90394 0.91887 0.95249 0.99491 0.99823 Alpha virt. eigenvalues -- 1.02807 1.04809 1.08476 1.10201 1.12920 Alpha virt. eigenvalues -- 1.16048 1.17089 1.17379 1.21997 1.24186 Alpha virt. eigenvalues -- 1.27096 1.28884 1.31495 1.31884 1.39486 Alpha virt. eigenvalues -- 1.45484 1.46348 1.47958 1.49852 1.53494 Alpha virt. eigenvalues -- 1.56190 1.60045 1.65350 1.66634 1.70296 Alpha virt. eigenvalues -- 1.75277 1.77207 1.77318 1.80326 1.83871 Alpha virt. eigenvalues -- 1.90897 2.03716 2.06865 2.07490 2.12073 Alpha virt. eigenvalues -- 2.14434 2.15503 2.18279 2.21574 2.24198 Alpha virt. eigenvalues -- 2.30594 2.33782 2.34465 2.40093 2.47071 Alpha virt. eigenvalues -- 2.51452 2.53420 2.56077 2.62549 2.64202 Alpha virt. eigenvalues -- 2.68400 2.69931 2.73395 2.78336 2.78640 Alpha virt. eigenvalues -- 2.80749 2.83944 2.85573 2.91799 2.96682 Alpha virt. eigenvalues -- 2.97403 3.01329 3.09059 3.12012 3.12508 Alpha virt. eigenvalues -- 3.19569 3.21905 3.22547 3.27652 3.28937 Alpha virt. eigenvalues -- 3.30465 3.34639 3.36758 3.38805 3.43244 Alpha virt. eigenvalues -- 3.47535 3.50481 3.51082 3.53128 3.58019 Alpha virt. eigenvalues -- 3.59219 3.62117 3.65465 3.65640 3.71295 Alpha virt. eigenvalues -- 3.72871 3.77291 3.82157 3.86115 3.93325 Alpha virt. eigenvalues -- 4.02614 4.11633 4.20951 4.29167 4.41482 Alpha virt. eigenvalues -- 4.49971 4.74902 4.97291 5.02750 5.47684 Alpha virt. eigenvalues -- 5.88777 6.81812 6.92204 6.99540 7.23326 Alpha virt. eigenvalues -- 7.28506 23.80191 23.85711 23.99485 24.12082 Alpha virt. eigenvalues -- 24.19865 49.93273 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.446906 -0.002999 0.197319 -0.173739 -0.080529 0.000654 2 C -0.002999 5.336560 0.307283 0.150735 -0.059734 -0.004966 3 C 0.197319 0.307283 5.124223 0.186326 -0.204582 -0.006293 4 C -0.173739 0.150735 0.186326 5.068337 0.554436 -0.174480 5 C -0.080529 -0.059734 -0.204582 0.554436 5.275735 0.359234 6 O 0.000654 -0.004966 -0.006293 -0.174480 0.359234 8.014814 7 H 0.001038 0.010710 0.016875 0.055941 -0.102078 0.269462 8 H 0.001125 0.014541 -0.002561 -0.032681 0.394125 -0.065341 9 H 0.003007 0.001213 -0.023255 0.389126 -0.061899 -0.010210 10 H -0.004043 -0.026413 0.392094 -0.039493 -0.026881 -0.000509 11 H -0.034052 0.405132 -0.061356 -0.011148 0.003090 -0.000095 12 H 0.404057 -0.032132 -0.012988 0.000644 0.000107 -0.000003 13 H 0.404046 -0.032109 -0.013007 0.000647 0.000108 -0.000003 14 H 0.425374 -0.068912 0.000914 0.004168 0.001246 -0.000000 7 8 9 10 11 12 1 C 0.001038 0.001125 0.003007 -0.004043 -0.034052 0.404057 2 C 0.010710 0.014541 0.001213 -0.026413 0.405132 -0.032132 3 C 0.016875 -0.002561 -0.023255 0.392094 -0.061356 -0.012988 4 C 0.055941 -0.032681 0.389126 -0.039493 -0.011148 0.000644 5 C -0.102078 0.394125 -0.061899 -0.026881 0.003090 0.000107 6 O 0.269462 -0.065341 -0.010210 -0.000509 -0.000095 -0.000003 7 H 0.455868 0.009688 0.010780 0.000110 0.000003 -0.000000 8 H 0.009688 0.574421 0.006994 0.005337 0.000065 -0.000000 9 H 0.010780 0.006994 0.621292 0.006886 0.005938 0.000010 10 H 0.000110 0.005337 0.006886 0.615619 0.008513 0.000031 11 H 0.000003 0.000065 0.005938 0.008513 0.611947 -0.002599 12 H -0.000000 -0.000000 0.000010 0.000031 -0.002599 0.592568 13 H -0.000000 -0.000000 0.000010 0.000031 -0.002598 -0.043179 14 H 0.000000 0.000008 0.000051 0.006880 0.006663 -0.028524 13 14 1 C 0.404046 0.425374 2 C -0.032109 -0.068912 3 C -0.013007 0.000914 4 C 0.000647 0.004168 5 C 0.000108 0.001246 6 O -0.000003 -0.000000 7 H -0.000000 0.000000 8 H -0.000000 0.000008 9 H 0.000010 0.000051 10 H 0.000031 0.006880 11 H -0.002598 0.006663 12 H -0.043179 -0.028524 13 H 0.592568 -0.028524 14 H -0.028524 0.571417 Mulliken charges: 1 1 C -0.588166 2 C 0.001090 3 C 0.099008 4 C 0.021181 5 C -0.052379 6 O -0.382264 7 H 0.271603 8 H 0.094280 9 H 0.050057 10 H 0.061837 11 H 0.070496 12 H 0.122008 13 H 0.122010 14 H 0.109237 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.234911 2 C 0.071586 3 C 0.160845 4 C 0.071238 5 C 0.041902 6 O -0.110660 APT charges: 1 1 C 0.062383 2 C -0.020975 3 C 0.104219 4 C -0.231458 5 C 0.664013 6 O -0.815816 7 H 0.258134 8 H 0.049579 9 H 0.012102 10 H 0.008900 11 H -0.002518 12 H -0.035032 13 H -0.035036 14 H -0.018495 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.026181 2 C -0.023492 3 C 0.113119 4 C -0.219356 5 C 0.713592 6 O -0.557682 Electronic spatial extent (au): = 976.5888 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5086 Y= -0.9693 Z= 0.0001 Tot= 1.0946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0102 YY= -32.5513 ZZ= -40.7921 XY= 3.6712 XZ= -0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5590 YY= 4.8999 ZZ= -3.3409 XY= 3.6712 XZ= -0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.4441 YYY= -1.4662 ZZZ= 0.0000 XYY= -12.7116 XXY= -15.3694 XXZ= 0.0015 XZZ= -2.8575 YZZ= -0.4463 YYZ= 0.0002 XYZ= 0.0005 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1198.2693 YYYY= -93.4982 ZZZZ= -54.0599 XXXY= 47.6611 XXXZ= -0.0040 YYYX= 7.8198 YYYZ= -0.0002 ZZZX= -0.0003 ZZZY= -0.0002 XXYY= -179.8488 XXZZ= -202.2899 YYZZ= -27.8058 XXYZ= -0.0021 YYXZ= -0.0003 ZZXY= 0.2807 N-N= 2.089273895620D+02 E-N=-1.048322672319D+03 KE= 2.694825901823D+02 Exact polarizability: 120.379 -8.586 60.227 -0.000 -0.000 45.590 Approx polarizability: 171.898 -26.023 92.393 -0.001 -0.000 66.275 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 --- -14.6442 -2.6646 -0.0001 0.0005 0.0013 0.5063 Low frequencies --- 111.3044 144.7187 181.8102 Diagonal vibrational polarizability: 17.6520753 1.8532194 23.1160820 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 -- 111.3034 144.7187 181.8093 Red. masses -- 3.5601 3.6093 1.1837 Frc consts -- 0.0260 0.0445 0.0231 IR Inten -- 0.7672 5.0855 3.0389 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.21 -0.06 0.22 0.00 0.00 -0.00 0.04 2 6 0.00 -0.00 0.04 0.06 -0.07 -0.00 -0.00 0.00 -0.00 3 6 -0.00 -0.00 0.25 -0.02 -0.22 -0.00 0.00 0.00 -0.03 4 6 0.00 -0.00 0.25 -0.03 -0.22 -0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 0.01 0.08 -0.05 -0.00 -0.00 0.00 -0.10 6 8 -0.00 0.00 -0.21 -0.01 0.22 0.00 0.00 -0.00 0.05 7 1 -0.00 0.00 -0.18 -0.23 0.22 0.00 0.00 0.00 0.29 8 1 0.00 0.00 -0.08 0.29 -0.05 -0.00 -0.00 0.00 -0.29 9 1 0.00 -0.00 0.30 -0.11 -0.21 0.00 0.00 0.00 0.16 10 1 -0.00 -0.00 0.31 -0.10 -0.22 -0.00 0.00 0.00 -0.04 11 1 0.00 -0.00 -0.05 0.26 -0.08 -0.00 -0.00 0.00 -0.02 12 1 0.25 -0.17 -0.43 0.02 0.36 0.00 0.14 -0.42 -0.21 13 1 -0.25 0.17 -0.43 0.02 0.36 -0.00 -0.14 0.42 -0.21 14 1 0.00 -0.00 0.00 -0.31 0.21 0.00 0.00 -0.00 0.56 4 5 6 A A A Frequencies -- 230.2328 346.4089 357.3438 Red. masses -- 1.7446 2.1605 3.0651 Frc consts -- 0.0545 0.1528 0.2306 IR Inten -- 7.0702 7.8129 3.2303 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.00 -0.00 0.06 0.16 -0.08 -0.00 2 6 -0.00 0.00 0.20 0.00 0.00 -0.11 0.02 0.22 0.00 3 6 0.00 -0.00 -0.06 -0.00 0.00 -0.19 -0.05 0.10 0.00 4 6 -0.00 0.00 -0.11 0.00 -0.00 0.19 0.01 -0.17 -0.00 5 6 0.00 -0.00 0.09 -0.00 -0.00 0.12 -0.01 -0.18 -0.00 6 8 0.00 0.00 -0.01 -0.00 0.00 -0.05 -0.12 0.11 0.00 7 1 0.00 -0.00 -0.32 -0.00 -0.00 -0.62 -0.39 0.11 0.00 8 1 0.00 -0.00 0.33 0.00 -0.00 0.09 0.15 -0.18 -0.00 9 1 -0.00 0.00 -0.29 0.00 -0.00 0.37 0.17 -0.17 -0.00 10 1 0.00 -0.00 -0.30 -0.00 0.00 -0.45 -0.26 0.11 0.00 11 1 -0.00 0.00 0.47 -0.00 0.00 0.12 -0.03 0.21 -0.00 12 1 0.25 -0.13 -0.28 -0.12 -0.15 0.08 0.06 -0.27 -0.00 13 1 -0.25 0.13 -0.28 0.12 0.15 0.08 0.06 -0.27 0.00 14 1 0.00 -0.00 0.09 0.00 -0.00 0.26 0.51 -0.06 -0.00 7 8 9 A A A Frequencies -- 428.8987 444.7589 586.2863 Red. masses -- 4.6363 1.5038 2.8385 Frc consts -- 0.5025 0.1753 0.5749 IR Inten -- 1.9817 78.3636 3.8658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.26 -0.06 -0.00 -0.00 0.00 0.01 0.11 0.01 0.00 2 6 -0.23 0.07 0.00 -0.00 -0.00 -0.02 0.00 0.13 -0.00 3 6 -0.12 0.15 0.00 0.00 0.00 -0.06 -0.17 -0.14 0.00 4 6 0.11 -0.13 0.00 0.00 0.00 0.02 -0.17 -0.07 0.00 5 6 0.22 -0.07 -0.00 0.00 0.00 0.14 0.01 0.16 0.00 6 8 0.24 0.03 0.00 0.00 -0.00 -0.13 0.14 -0.05 -0.00 7 1 0.19 0.04 -0.00 -0.00 0.00 0.93 0.44 -0.05 0.00 8 1 0.36 -0.07 -0.00 0.00 0.00 0.19 0.02 0.16 0.00 9 1 0.25 -0.13 0.00 -0.00 0.00 -0.16 -0.47 -0.05 -0.00 10 1 -0.23 0.15 0.00 0.00 0.00 -0.15 -0.37 -0.13 0.00 11 1 -0.38 0.08 -0.00 -0.00 -0.00 0.08 0.15 0.11 -0.00 12 1 -0.28 -0.09 -0.00 -0.03 -0.03 0.02 0.03 -0.16 -0.01 13 1 -0.28 -0.09 0.00 0.03 0.03 0.02 0.03 -0.16 0.01 14 1 -0.20 -0.05 -0.00 -0.00 -0.00 0.05 0.40 0.02 0.00 10 11 12 A A A Frequencies -- 797.0944 865.2648 932.2814 Red. masses -- 1.4531 1.9669 1.1242 Frc consts -- 0.5440 0.8676 0.5757 IR Inten -- 0.2318 4.0109 14.5319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.04 0.00 0.00 -0.03 -0.00 0.00 0.01 2 6 -0.00 -0.00 -0.10 -0.00 -0.00 -0.06 0.00 0.00 0.02 3 6 0.00 0.00 0.12 -0.00 -0.00 0.14 0.00 -0.00 0.04 4 6 0.00 -0.00 0.05 -0.00 0.00 -0.21 0.00 0.00 -0.02 5 6 -0.00 -0.00 -0.10 -0.00 -0.00 0.14 0.00 0.00 -0.09 6 8 -0.00 0.00 0.03 0.00 0.00 -0.02 -0.00 -0.00 0.00 7 1 0.00 -0.00 0.01 -0.00 -0.00 -0.05 0.00 0.00 0.11 8 1 0.00 -0.00 0.22 -0.00 0.00 -0.35 0.00 -0.00 0.75 9 1 -0.00 0.00 -0.46 0.00 -0.00 0.74 0.00 -0.00 0.45 10 1 0.00 0.00 -0.36 -0.00 -0.00 -0.29 0.00 -0.00 -0.35 11 1 -0.00 0.00 0.63 -0.00 0.00 0.31 0.00 0.00 -0.31 12 1 -0.24 -0.11 0.08 -0.15 -0.06 0.05 0.03 0.02 -0.01 13 1 0.24 0.11 0.08 0.15 0.06 0.05 -0.03 -0.02 -0.01 14 1 -0.00 -0.00 0.13 -0.00 -0.00 0.07 0.00 0.00 -0.00 13 14 15 A A A Frequencies -- 940.1353 999.2860 1064.2659 Red. masses -- 1.6274 1.0869 1.5079 Frc consts -- 0.8475 0.6394 1.0063 IR Inten -- 27.4900 82.4090 0.0251 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 -0.04 0.00 0.00 0.00 -0.01 -0.00 -0.00 -0.15 2 6 -0.07 -0.07 0.00 -0.00 -0.00 -0.03 0.00 0.00 0.14 3 6 -0.06 0.08 0.00 -0.00 -0.00 -0.07 0.00 -0.00 -0.04 4 6 -0.05 -0.04 -0.00 0.00 0.00 -0.02 0.00 0.00 -0.00 5 6 -0.01 -0.00 -0.00 0.00 0.00 -0.03 -0.00 -0.00 -0.00 6 8 0.03 0.01 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 7 1 0.05 0.01 0.00 -0.00 0.00 0.04 -0.00 0.00 0.00 8 1 0.04 -0.01 0.00 0.00 -0.00 0.34 -0.00 -0.00 0.01 9 1 -0.02 -0.04 0.00 0.00 -0.00 0.33 -0.00 -0.00 0.02 10 1 -0.15 0.09 -0.00 -0.00 0.00 0.69 -0.00 0.00 0.15 11 1 -0.45 -0.05 -0.00 -0.00 0.00 0.54 0.00 -0.00 -0.24 12 1 0.33 0.39 0.05 -0.02 -0.02 0.00 -0.58 -0.15 0.18 13 1 0.33 0.39 -0.05 0.02 0.02 0.00 0.58 0.15 0.18 14 1 -0.42 -0.05 -0.00 0.00 0.00 -0.01 -0.00 -0.00 0.32 16 17 18 A A A Frequencies -- 1081.3569 1129.9710 1179.5396 Red. masses -- 2.7359 2.2222 2.6245 Frc consts -- 1.8849 1.6717 2.1514 IR Inten -- 103.0883 230.3732 2.0698 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.15 -0.00 -0.05 -0.10 0.00 0.03 -0.05 0.00 2 6 -0.17 -0.15 0.00 0.10 0.10 -0.00 -0.01 0.06 -0.00 3 6 -0.12 -0.04 -0.00 0.02 -0.02 0.00 -0.14 -0.18 0.00 4 6 0.01 0.13 0.00 -0.06 0.07 0.00 0.21 0.14 0.00 5 6 -0.06 -0.13 -0.00 -0.10 -0.12 -0.00 0.11 0.04 -0.00 6 8 0.13 0.04 0.00 0.18 0.04 0.00 -0.08 -0.03 0.00 7 1 -0.39 0.04 -0.00 -0.59 0.05 -0.00 -0.35 -0.03 -0.00 8 1 -0.15 -0.13 0.00 -0.42 -0.12 0.00 -0.20 0.05 -0.00 9 1 0.26 0.12 -0.00 -0.38 0.09 0.00 0.27 0.15 -0.00 10 1 0.22 -0.06 -0.00 -0.09 -0.01 -0.00 -0.70 -0.15 -0.00 11 1 0.05 -0.16 -0.00 0.12 0.10 0.00 -0.06 0.06 -0.00 12 1 0.03 -0.14 -0.06 -0.01 0.09 0.04 0.06 0.10 0.03 13 1 0.03 -0.14 0.06 -0.01 0.09 -0.04 0.06 0.10 -0.03 14 1 0.65 0.17 0.00 -0.38 -0.11 -0.00 -0.20 -0.06 -0.00 19 20 21 A A A Frequencies -- 1224.0692 1321.4947 1333.4885 Red. masses -- 1.3258 1.3485 1.4520 Frc consts -- 1.1704 1.3875 1.5212 IR Inten -- 15.2004 9.1813 3.3672 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.06 0.00 0.03 -0.05 0.00 -0.01 -0.02 -0.00 2 6 0.03 0.04 -0.00 -0.06 0.06 -0.00 -0.01 -0.09 0.00 3 6 -0.07 -0.04 -0.00 -0.07 -0.01 0.00 -0.03 0.13 -0.00 4 6 -0.03 0.03 0.00 -0.03 0.02 0.00 -0.00 -0.08 -0.00 5 6 -0.10 -0.03 0.00 0.09 0.03 -0.00 0.03 0.08 -0.00 6 8 0.03 0.04 -0.00 -0.02 -0.05 0.00 0.01 -0.01 0.00 7 1 0.43 0.04 0.00 -0.40 -0.05 -0.00 -0.23 -0.01 -0.00 8 1 0.18 -0.04 -0.00 0.37 0.02 -0.00 -0.41 0.09 0.00 9 1 0.73 -0.02 -0.00 -0.15 0.04 0.00 0.14 -0.09 -0.00 10 1 0.11 -0.04 0.00 0.66 -0.04 0.00 -0.32 0.14 -0.00 11 1 0.38 0.02 0.00 0.38 0.04 0.00 0.75 -0.13 0.00 12 1 0.02 0.08 0.03 0.04 0.13 0.05 0.06 0.02 -0.03 13 1 0.02 0.08 -0.03 0.04 0.13 -0.05 0.06 0.02 0.03 14 1 -0.20 -0.06 -0.00 -0.11 -0.05 -0.00 0.02 -0.02 0.00 22 23 24 A A A Frequencies -- 1339.2293 1404.7939 1416.8003 Red. masses -- 1.3066 1.3306 1.2748 Frc consts -- 1.3807 1.5471 1.5076 IR Inten -- 9.9631 8.6411 6.0486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.02 -0.04 0.00 -0.14 -0.04 0.00 2 6 0.01 -0.06 0.00 -0.06 0.03 -0.00 0.04 0.01 0.00 3 6 -0.01 0.05 -0.00 -0.03 -0.01 0.00 0.02 -0.01 -0.00 4 6 0.00 0.10 0.00 0.10 -0.00 -0.00 -0.03 0.00 0.00 5 6 0.00 -0.10 -0.00 0.02 -0.08 0.00 -0.02 0.02 -0.00 6 8 -0.02 0.00 -0.00 -0.03 0.05 -0.00 0.01 -0.02 0.00 7 1 0.20 -0.00 0.00 0.53 0.04 0.00 -0.17 -0.01 -0.00 8 1 0.61 -0.11 -0.00 -0.50 -0.08 0.00 0.20 0.02 -0.00 9 1 -0.44 0.14 0.00 -0.40 0.03 0.00 0.13 -0.01 -0.00 10 1 -0.44 0.08 -0.00 0.26 -0.04 0.00 -0.08 -0.01 -0.00 11 1 0.36 -0.07 0.00 0.20 0.03 0.00 -0.13 0.02 -0.00 12 1 0.02 -0.01 -0.01 0.16 0.20 -0.02 0.44 0.22 -0.25 13 1 0.02 -0.01 0.01 0.16 0.20 0.02 0.44 0.22 0.25 14 1 -0.01 -0.01 0.00 0.19 -0.02 -0.00 0.50 -0.01 -0.00 25 26 27 A A A Frequencies -- 1477.6689 1493.1809 1677.7020 Red. masses -- 1.0440 1.0592 5.1018 Frc consts -- 1.3430 1.3914 8.4606 IR Inten -- 6.9610 14.9343 133.3847 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.05 0.01 -0.05 -0.00 -0.05 -0.00 -0.00 2 6 0.00 0.00 -0.02 -0.00 -0.01 -0.00 0.29 -0.09 0.00 3 6 0.00 -0.00 -0.00 0.04 -0.00 0.00 -0.21 0.09 -0.00 4 6 0.00 0.00 0.00 -0.01 -0.00 0.00 -0.26 0.12 0.00 5 6 -0.00 -0.00 0.00 -0.02 0.01 -0.00 0.34 -0.13 -0.00 6 8 -0.00 0.00 -0.00 0.01 -0.00 0.00 -0.06 0.01 -0.00 7 1 0.00 0.00 0.00 -0.04 -0.00 -0.00 0.21 0.00 0.00 8 1 0.00 -0.00 0.00 0.06 0.01 -0.00 -0.50 -0.17 -0.00 9 1 0.00 0.00 0.00 0.04 -0.01 -0.00 0.23 0.13 0.00 10 1 -0.00 -0.00 0.01 -0.12 0.00 -0.00 0.17 0.09 -0.00 11 1 0.00 0.00 0.04 -0.02 -0.01 -0.00 -0.36 -0.09 -0.00 12 1 0.14 0.47 0.05 -0.32 0.39 0.36 -0.12 0.02 0.06 13 1 -0.14 -0.47 0.05 -0.32 0.39 -0.36 -0.12 0.02 -0.06 14 1 0.00 -0.00 0.71 0.44 -0.01 -0.00 0.16 0.00 -0.00 28 29 30 A A A Frequencies -- 1714.9516 3004.6569 3040.5845 Red. masses -- 5.0746 1.0373 1.0992 Frc consts -- 8.7934 5.5174 5.9876 IR Inten -- 90.2650 48.6325 21.1735 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 0.05 0.00 -0.00 -0.00 0.00 -0.09 2 6 -0.28 0.11 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 3 6 0.34 -0.11 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 4 6 -0.29 0.09 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 5 6 0.22 -0.09 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 6 8 -0.03 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 1 0.10 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 8 1 -0.29 -0.12 -0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 9 1 0.38 0.07 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 -0.44 -0.10 0.00 0.00 0.01 -0.00 -0.00 -0.00 -0.00 11 1 0.32 0.11 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 12 1 0.13 0.01 -0.06 -0.32 0.19 -0.53 0.37 -0.22 0.56 13 1 0.13 0.01 0.06 -0.32 0.19 0.53 -0.37 0.22 0.56 14 1 -0.11 -0.01 -0.00 0.03 -0.40 -0.00 -0.00 0.00 -0.02 31 32 33 A A A Frequencies -- 3082.8708 3108.3659 3112.3762 Red. masses -- 1.0977 1.0884 1.0898 Frc consts -- 6.1467 6.1960 6.2200 IR Inten -- 11.7663 1.0117 5.0560 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.08 -0.00 -0.00 0.00 -0.00 -0.01 0.02 -0.00 2 6 0.00 0.02 -0.00 -0.00 0.03 -0.00 -0.00 0.05 -0.00 3 6 0.00 0.00 0.00 -0.00 -0.07 0.00 0.00 -0.02 0.00 4 6 -0.00 -0.00 -0.00 0.00 0.05 0.00 -0.00 -0.06 -0.00 5 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 6 8 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 7 1 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 8 1 0.00 -0.00 -0.00 -0.00 -0.01 0.00 0.00 -0.03 -0.00 9 1 0.00 0.03 0.00 -0.03 -0.54 -0.00 0.04 0.71 0.00 10 1 -0.00 -0.02 -0.00 0.04 0.77 -0.00 0.01 0.22 -0.00 11 1 -0.01 -0.26 0.00 -0.01 -0.31 0.00 -0.03 -0.63 0.00 12 1 -0.13 0.06 -0.22 0.02 -0.01 0.02 0.03 -0.01 0.05 13 1 -0.13 0.06 0.22 0.02 -0.01 -0.02 0.03 -0.01 -0.05 14 1 -0.04 0.88 0.00 0.00 -0.04 -0.00 0.01 -0.17 -0.00 34 35 36 A A A Frequencies -- 3121.3539 3186.7586 3800.4374 Red. masses -- 1.0866 1.0912 1.0654 Frc consts -- 6.2376 6.5290 9.0659 IR Inten -- 62.8253 9.7013 55.1031 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 2 6 -0.00 -0.06 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 3 6 -0.00 -0.05 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 4 6 -0.00 -0.04 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 5 6 -0.00 0.00 0.00 0.00 -0.09 -0.00 0.00 -0.00 0.00 6 8 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.06 0.00 7 1 0.00 0.00 -0.00 0.01 -0.02 0.00 0.01 1.00 -0.00 8 1 -0.00 -0.04 -0.00 0.01 0.99 0.00 -0.00 0.02 -0.00 9 1 0.03 0.44 0.00 0.00 0.04 0.00 -0.00 -0.00 0.00 10 1 0.03 0.58 -0.00 0.00 0.04 -0.00 0.00 0.00 0.00 11 1 0.03 0.65 -0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 12 1 -0.03 0.01 -0.04 0.00 -0.00 0.00 0.00 0.00 0.00 13 1 -0.03 0.01 0.04 0.00 -0.00 -0.00 0.00 0.00 -0.00 14 1 -0.00 0.16 0.00 0.00 0.00 -0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 8 and mass 15.99491 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 84.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 69.215833 1484.659194 1542.783074 X 0.999980 0.006371 -0.000000 Y -0.006371 0.999980 -0.000002 Z 0.000000 0.000002 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 1.25136 0.05834 0.05614 Rotational constants (GHZ): 26.07411 1.21559 1.16980 Zero-point vibrational energy 309125.5 (Joules/Mol) 73.88276 (Kcal/Mol) Warning -- explicit consideration of 9 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 160.14 208.22 261.58 331.25 498.41 (Kelvin) 514.14 617.09 639.91 843.54 1146.84 1244.92 1341.35 1352.65 1437.75 1531.24 1555.83 1625.78 1697.09 1761.16 1901.34 1918.59 1926.85 2021.19 2038.46 2126.04 2148.35 2413.84 2467.43 4323.03 4374.72 4435.56 4472.25 4478.02 4490.93 4585.03 5467.98 Zero-point correction= 0.117740 (Hartree/Particle) Thermal correction to Energy= 0.124921 Thermal correction to Enthalpy= 0.125865 Thermal correction to Gibbs Free Energy= 0.087130 Sum of electronic and zero-point Energies= -270.507533 Sum of electronic and thermal Energies= -270.500352 Sum of electronic and thermal Enthalpies= -270.499408 Sum of electronic and thermal Free Energies= -270.538143 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 78.389 25.050 81.525 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.200 Rotational 0.889 2.981 26.564 Vibrational 76.612 19.088 15.761 Vibration 1 0.607 1.940 3.246 Vibration 2 0.616 1.908 2.741 Vibration 3 0.630 1.864 2.310 Vibration 4 0.652 1.795 1.877 Vibration 5 0.724 1.583 1.182 Vibration 6 0.733 1.560 1.134 Vibration 7 0.790 1.407 0.862 Vibration 8 0.804 1.372 0.812 Vibration 9 0.943 1.061 0.474 Q Log10(Q) Ln(Q) Total Bot 0.837782D-40 -40.076869 -92.280401 Total V=0 0.120107D+15 14.079570 32.419408 Vib (Bot) 0.194043D-52 -52.712102 -121.374100 Vib (Bot) 1 0.183961D+01 0.264725 0.609551 Vib (Bot) 2 0.140322D+01 0.147127 0.338772 Vib (Bot) 3 0.110404D+01 0.042984 0.098975 Vib (Bot) 4 0.855387D+00 -0.067837 -0.156201 Vib (Bot) 5 0.533842D+00 -0.272587 -0.627655 Vib (Bot) 6 0.513829D+00 -0.289181 -0.665864 Vib (Bot) 7 0.406595D+00 -0.390838 -0.899938 Vib (Bot) 8 0.387208D+00 -0.412056 -0.948793 Vib (Bot) 9 0.258272D+00 -0.587922 -1.353741 Vib (V=0) 0.278187D+02 1.444337 3.325709 Vib (V=0) 1 0.240634D+01 0.381358 0.878109 Vib (V=0) 2 0.198964D+01 0.298775 0.687955 Vib (V=0) 3 0.171198D+01 0.233499 0.537652 Vib (V=0) 4 0.149080D+01 0.173420 0.399314 Vib (V=0) 5 0.123143D+01 0.090409 0.208175 Vib (V=0) 6 0.121695D+01 0.085274 0.196350 Vib (V=0) 7 0.114445D+01 0.058598 0.134927 Vib (V=0) 8 0.113240D+01 0.054000 0.124340 Vib (V=0) 9 0.106277D+01 0.026437 0.060874 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302914D+08 7.481319 17.226373 Rotational 0.142533D+06 5.153914 11.867326 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000007181 0.000000760 -0.000008848 2 6 0.000028327 -0.000000488 0.000032274 3 6 -0.000027114 -0.000001268 -0.000135014 4 6 -0.000089226 -0.000000089 0.000063472 5 6 0.000120064 0.000002666 0.000169032 6 8 -0.000059498 -0.000002192 -0.000061565 7 1 0.000041985 0.000000994 0.000004162 8 1 -0.000030357 -0.000000235 -0.000047605 9 1 0.000013969 -0.000000340 -0.000037228 10 1 0.000001291 -0.000000055 0.000017154 11 1 -0.000003953 0.000000288 -0.000003391 12 1 0.000003194 0.000000108 0.000004574 13 1 0.000002884 -0.000000208 0.000003969 14 1 0.000005614 0.000000058 -0.000000986 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169032 RMS 0.000046348 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000096362 RMS 0.000027545 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 --- 0.00214 0.00744 0.00852 0.01692 0.01966 Eigenvalues --- 0.02323 0.02654 0.02878 0.03789 0.05682 Eigenvalues --- 0.05788 0.10752 0.11292 0.11836 0.12111 Eigenvalues --- 0.12734 0.13729 0.14406 0.14707 0.16281 Eigenvalues --- 0.17284 0.18311 0.22159 0.31159 0.32225 Eigenvalues --- 0.33116 0.33955 0.34319 0.34365 0.34694 Eigenvalues --- 0.34876 0.35840 0.41286 0.52176 0.58967 Eigenvalues --- 0.59534 Angle between quadratic step and forces= 32.52 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00054582 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000020 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82895 0.00000 0.00000 0.00003 0.00003 2.82898 R2 2.07007 -0.00000 0.00000 -0.00001 -0.00001 2.07006 R3 2.07007 -0.00000 0.00000 -0.00001 -0.00001 2.07006 R4 2.06363 0.00001 0.00000 0.00002 0.00002 2.06365 R5 2.52837 -0.00004 0.00000 -0.00009 -0.00009 2.52828 R6 2.05708 0.00000 0.00000 0.00000 0.00000 2.05708 R7 2.73869 0.00009 0.00000 0.00031 0.00031 2.73901 R8 2.05768 -0.00001 0.00000 -0.00002 -0.00002 2.05766 R9 2.52762 0.00010 0.00000 0.00018 0.00018 2.52781 R10 2.05792 -0.00003 0.00000 -0.00011 -0.00011 2.05781 R11 2.57466 -0.00006 0.00000 -0.00027 -0.00027 2.57439 R12 2.04721 -0.00001 0.00000 -0.00001 -0.00001 2.04719 R13 1.82469 -0.00004 0.00000 -0.00008 -0.00008 1.82461 A1 1.94354 -0.00000 0.00000 -0.00003 -0.00003 1.94351 A2 1.94353 -0.00000 0.00000 -0.00002 -0.00002 1.94351 A3 1.94599 -0.00000 0.00000 -0.00002 -0.00002 1.94597 A4 1.85894 0.00001 0.00000 0.00006 0.00006 1.85900 A5 1.88409 0.00000 0.00000 0.00001 0.00001 1.88409 A6 1.88408 0.00000 0.00000 0.00001 0.00001 1.88409 A7 2.18244 -0.00001 0.00000 -0.00004 -0.00004 2.18241 A8 2.03102 -0.00000 0.00000 -0.00003 -0.00003 2.03099 A9 2.06972 0.00001 0.00000 0.00007 0.00007 2.06979 A10 2.18371 0.00001 0.00000 0.00006 0.00006 2.18377 A11 2.07007 0.00001 0.00000 0.00014 0.00014 2.07021 A12 2.02941 -0.00002 0.00000 -0.00020 -0.00020 2.02921 A13 2.15298 -0.00004 0.00000 -0.00040 -0.00040 2.15259 A14 2.05130 -0.00001 0.00000 -0.00008 -0.00008 2.05122 A15 2.07890 0.00005 0.00000 0.00047 0.00047 2.07938 A16 2.20883 0.00004 0.00000 0.00031 0.00031 2.20914 A17 2.14018 -0.00008 0.00000 -0.00069 -0.00069 2.13950 A18 1.93417 0.00004 0.00000 0.00038 0.00038 1.93455 A19 1.91480 0.00004 0.00000 0.00026 0.00026 1.91506 D1 2.10563 -0.00000 0.00000 -0.00007 -0.00007 2.10556 D2 -1.03596 -0.00000 0.00000 -0.00008 -0.00008 -1.03604 D3 -2.10552 0.00000 0.00000 -0.00003 -0.00003 -2.10556 D4 1.03608 0.00000 0.00000 -0.00004 -0.00004 1.03604 D5 0.00005 0.00000 0.00000 -0.00005 -0.00005 0.00000 D6 -3.14154 -0.00000 0.00000 -0.00005 -0.00005 -3.14159 D7 -3.14158 -0.00000 0.00000 -0.00001 -0.00001 3.14159 D8 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00001 0.00001 3.14159 D11 3.14155 0.00000 0.00000 0.00004 0.00004 -3.14159 D12 -0.00004 0.00000 0.00000 0.00004 0.00004 0.00000 D13 -0.00003 -0.00000 0.00000 0.00003 0.00003 0.00000 D14 3.14156 0.00000 0.00000 0.00003 0.00003 -3.14159 D15 3.14158 0.00000 0.00000 0.00002 0.00002 3.14159 D16 0.00002 -0.00000 0.00000 -0.00002 -0.00002 0.00000 D17 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00000 D18 -3.14157 -0.00000 0.00000 -0.00002 -0.00002 3.14159 D19 0.00012 -0.00000 0.00000 -0.00012 -0.00012 0.00000 D20 -3.14150 -0.00000 0.00000 -0.00009 -0.00009 -3.14159 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001751 0.001800 YES RMS Displacement 0.000546 0.001200 YES Predicted change in Energy=-1.031813D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.497 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0954 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0954 -DE/DX = 0.0 ! ! R4 R(1,14) 1.092 -DE/DX = 0.0 ! ! R5 R(2,3) 1.338 -DE/DX = 0.0 ! ! R6 R(2,11) 1.0886 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4493 -DE/DX = 0.0001 ! ! R8 R(3,10) 1.0889 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3376 -DE/DX = 0.0001 ! ! R10 R(4,9) 1.089 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3625 -DE/DX = -0.0001 ! ! R12 R(5,8) 1.0833 -DE/DX = 0.0 ! ! R13 R(6,7) 0.9656 -DE/DX = 0.0 ! ! A1 A(2,1,12) 111.3564 -DE/DX = 0.0 ! ! A2 A(2,1,13) 111.356 -DE/DX = 0.0 ! ! A3 A(2,1,14) 111.4968 -DE/DX = 0.0 ! ! A4 A(12,1,13) 106.5095 -DE/DX = 0.0 ! ! A5 A(12,1,14) 107.9502 -DE/DX = 0.0 ! ! A6 A(13,1,14) 107.95 -DE/DX = 0.0 ! ! A7 A(1,2,3) 125.0447 -DE/DX = 0.0 ! ! A8 A(1,2,11) 116.3691 -DE/DX = 0.0 ! ! A9 A(3,2,11) 118.5861 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.1172 -DE/DX = 0.0 ! ! A11 A(2,3,10) 118.6064 -DE/DX = 0.0 ! ! A12 A(4,3,10) 116.2764 -DE/DX = 0.0 ! ! A13 A(3,4,5) 123.3567 -DE/DX = 0.0 ! ! A14 A(3,4,9) 117.5309 -DE/DX = 0.0 ! ! A15 A(5,4,9) 119.1123 -DE/DX = 0.0 ! ! A16 A(4,5,6) 126.5567 -DE/DX = 0.0 ! ! A17 A(4,5,8) 122.6235 -DE/DX = -0.0001 ! ! A18 A(6,5,8) 110.8198 -DE/DX = 0.0 ! ! A19 A(5,6,7) 109.71 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) 120.6435 -DE/DX = 0.0 ! ! D2 D(12,1,2,11) -59.3562 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) -120.6375 -DE/DX = 0.0 ! ! D4 D(13,1,2,11) 59.3628 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) 0.0028 -DE/DX = 0.0 ! ! D6 D(14,1,2,11) -179.9969 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 180.0005 -DE/DX = 0.0 ! ! D8 D(1,2,3,10) -0.0001 -DE/DX = 0.0 ! ! D9 D(11,2,3,4) 0.0002 -DE/DX = 0.0 ! ! D10 D(11,2,3,10) 179.9996 -DE/DX = 0.0 ! ! D11 D(2,3,4,5) -180.0022 -DE/DX = 0.0 ! ! D12 D(2,3,4,9) -0.0023 -DE/DX = 0.0 ! ! D13 D(10,3,4,5) -0.0016 -DE/DX = 0.0 ! ! D14 D(10,3,4,9) -180.0017 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) 179.9991 -DE/DX = 0.0 ! ! D16 D(3,4,5,8) 0.0011 -DE/DX = 0.0 ! ! D17 D(9,4,5,6) -0.0008 -DE/DX = 0.0 ! ! D18 D(9,4,5,8) 180.0012 -DE/DX = 0.0 ! ! D19 D(4,5,6,7) 0.0069 -DE/DX = 0.0 ! ! D20 D(8,5,6,7) -179.9949 -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 0.430665D+00 0.109464D+01 0.365133D+01 x -0.429195D+00 -0.109090D+01 -0.363887D+01 y -0.268906D-04 -0.683491D-04 -0.227988D-03 z -0.355570D-01 -0.903769D-01 -0.301465D+00 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.753988D+02 0.111729D+02 0.124316D+02 aniso 0.702433D+02 0.104090D+02 0.115816D+02 xx 0.755403D+02 0.111939D+02 0.124549D+02 yx -0.464231D-02 -0.687919D-03 -0.765413D-03 yy 0.455899D+02 0.675573D+01 0.751676D+01 zx 0.275743D+02 0.408609D+01 0.454638D+01 zy -0.854635D-02 -0.126644D-02 -0.140910D-02 zz 0.105066D+03 0.155692D+02 0.173231D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.02635311 0.00025073 -0.00664213 6 2.79504960 0.00010843 -0.21309177 6 4.09194816 -0.00016932 -2.38351342 6 6.82308157 -0.00032695 -2.58683133 6 8.05232580 -0.00068717 -4.79541587 8 10.60520977 -0.00082272 -5.12957967 1 11.43834782 -0.00082397 -3.50619794 1 7.08248443 -0.00085470 -6.59832168 1 7.90716334 -0.00013574 -0.83759684 1 3.04654680 -0.00031002 -4.15585334 1 3.84077026 0.00023557 1.55835741 1 -0.70655389 -1.65831239 1.02857457 1 -0.70641307 1.65919140 1.02806303 1 -0.92067588 0.00000491 -1.86641753 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.430665D+00 0.109464D+01 0.365133D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.430665D+00 0.109464D+01 0.365133D+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 0.753988D+02 0.111729D+02 0.124316D+02 aniso 0.702433D+02 0.104090D+02 0.115816D+02 xx 0.100327D+03 0.148669D+02 0.165417D+02 yx -0.627121D-02 -0.929297D-03 -0.103398D-02 yy 0.455899D+02 0.675573D+01 0.751676D+01 zx -0.296278D+02 -0.439038D+01 -0.488496D+01 zy 0.548852D-02 0.813314D-03 0.904934D-03 zz 0.802793D+02 0.118962D+02 0.132363D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C5H8O1\KDEGLOPPER\11-Ja n-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311 +G(2d,p) Freq\\C5H8O Isomer 1 conformer 2\\0,1\C,0.0046542332,0.000133 8434,-0.0136076485\C,-0.0097386205,-0.0000359024,1.4833368344\C,1.0782 157143,-0.0001577137,2.2621095695\C,1.0661151812,-0.000332437,3.711311 8593\C,2.1771513553,-0.0004942035,4.4560730391\O,2.2418428849,-0.00064 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CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 14 minutes 44.7 seconds. Elapsed time: 0 days 0 hours 0 minutes 56.5 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 11 15:02:31 2026.