Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/316747/Gau-299053.inp" -scrdir="/scratch/webmo-1704971/316747/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 299054. 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 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 H 4 B4 3 A3 2 D2 0 H 4 B5 3 A4 2 D3 0 C 1 B6 2 A5 3 D4 0 O 7 B7 1 A6 2 D5 0 H 8 B8 7 A7 1 D6 0 H 7 B9 1 A8 2 D7 0 H 1 B10 7 A9 8 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 7 D10 0 H 2 B13 1 A12 7 D11 0 Variables: B1 1.50541 B2 1.50707 B3 1.32767 B4 1.08347 B5 1.08548 B6 1.32696 B7 1.37227 B8 0.96139 B9 1.08694 B10 1.08598 B11 1.08786 B12 1.09656 B13 1.09573 A1 112.69377 A2 125.08019 A3 121.62966 A4 121.5385 A5 123.50836 A6 122.23382 A7 109.67729 A8 121.96985 A9 118.78311 A10 119.35027 A11 109.0795 A12 110.16874 D1 119.76775 D2 -179.68251 D3 0.38371 D4 118.02569 D5 -179.73621 D6 0. D7 0.5034 D8 -0.5396 D9 -0.65184 D10 -3.44027 D11 -120.1888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5054 estimate D2E/DX2 ! ! R2 R(1,7) 1.327 estimate D2E/DX2 ! ! R3 R(1,11) 1.086 estimate D2E/DX2 ! ! R4 R(2,3) 1.5071 estimate D2E/DX2 ! ! R5 R(2,13) 1.0966 estimate D2E/DX2 ! ! R6 R(2,14) 1.0957 estimate D2E/DX2 ! ! R7 R(3,4) 1.3277 estimate D2E/DX2 ! ! R8 R(3,12) 1.0879 estimate D2E/DX2 ! ! R9 R(4,5) 1.0835 estimate D2E/DX2 ! ! R10 R(4,6) 1.0855 estimate D2E/DX2 ! ! R11 R(7,8) 1.3723 estimate D2E/DX2 ! ! R12 R(7,10) 1.0869 estimate D2E/DX2 ! ! R13 R(8,9) 0.9614 estimate D2E/DX2 ! ! A1 A(2,1,7) 123.5084 estimate D2E/DX2 ! ! A2 A(2,1,11) 117.7039 estimate D2E/DX2 ! ! A3 A(7,1,11) 118.7831 estimate D2E/DX2 ! ! A4 A(1,2,3) 112.6938 estimate D2E/DX2 ! ! A5 A(1,2,13) 109.0795 estimate D2E/DX2 ! ! A6 A(1,2,14) 110.1687 estimate D2E/DX2 ! ! A7 A(3,2,13) 109.2088 estimate D2E/DX2 ! ! A8 A(3,2,14) 108.853 estimate D2E/DX2 ! ! A9 A(13,2,14) 106.6524 estimate D2E/DX2 ! ! A10 A(2,3,4) 125.0802 estimate D2E/DX2 ! ! A11 A(2,3,12) 115.5631 estimate D2E/DX2 ! ! A12 A(4,3,12) 119.3503 estimate D2E/DX2 ! ! A13 A(3,4,5) 121.6297 estimate D2E/DX2 ! ! A14 A(3,4,6) 121.5385 estimate D2E/DX2 ! ! A15 A(5,4,6) 116.8318 estimate D2E/DX2 ! ! A16 A(1,7,8) 122.2338 estimate D2E/DX2 ! ! A17 A(1,7,10) 121.9698 estimate D2E/DX2 ! ! A18 A(8,7,10) 115.7959 estimate D2E/DX2 ! ! A19 A(7,8,9) 109.6773 estimate D2E/DX2 ! ! D1 D(7,1,2,3) 118.0257 estimate D2E/DX2 ! ! D2 D(7,1,2,13) -3.4403 estimate D2E/DX2 ! ! D3 D(7,1,2,14) -120.1888 estimate D2E/DX2 ! ! D4 D(11,1,2,3) -61.179 estimate D2E/DX2 ! ! D5 D(11,1,2,13) 177.355 estimate D2E/DX2 ! ! D6 D(11,1,2,14) 60.6065 estimate D2E/DX2 ! ! D7 D(2,1,7,8) -179.7362 estimate D2E/DX2 ! ! D8 D(2,1,7,10) 0.5034 estimate D2E/DX2 ! ! D9 D(11,1,7,8) -0.5396 estimate D2E/DX2 ! ! D10 D(11,1,7,10) 179.7 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 119.7678 estimate D2E/DX2 ! ! D12 D(1,2,3,12) -59.2957 estimate D2E/DX2 ! ! D13 D(13,2,3,4) -118.8398 estimate D2E/DX2 ! ! D14 D(13,2,3,12) 62.0968 estimate D2E/DX2 ! ! D15 D(14,2,3,4) -2.7594 estimate D2E/DX2 ! ! D16 D(14,2,3,12) 178.1772 estimate D2E/DX2 ! ! D17 D(2,3,4,5) -179.6825 estimate D2E/DX2 ! ! D18 D(2,3,4,6) 0.3837 estimate D2E/DX2 ! ! D19 D(12,3,4,5) -0.6518 estimate D2E/DX2 ! ! D20 D(12,3,4,6) 179.4144 estimate D2E/DX2 ! ! D21 D(1,7,8,9) 0.0 estimate D2E/DX2 ! ! D22 D(10,7,8,9) 179.7742 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= 64 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 1.505407 3 6 0 1.390397 0.000000 2.086845 4 6 0 1.886248 0.943126 2.878897 5 1 0 2.898216 0.889065 3.262185 6 1 0 1.295924 1.804911 3.174039 7 6 0 -0.519872 -0.976681 -0.732558 8 8 0 -0.500816 -0.952254 -2.104477 9 1 0 -0.069120 -0.148643 -2.407975 10 1 0 -0.991667 -1.845798 -0.281464 11 1 0 0.463508 0.842387 -0.504874 12 1 0 2.016798 -0.843797 1.805648 13 1 0 -0.540951 -0.883930 1.863850 14 1 0 -0.541775 0.874287 1.883200 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505407 0.000000 3 C 2.507614 1.507075 0.000000 4 C 3.568678 2.516722 1.327667 0.000000 5 H 4.453307 3.503763 2.108406 1.083472 0.000000 6 H 3.874486 2.778750 2.109175 1.085479 1.847670 7 C 1.326957 2.496530 3.542890 4.745280 5.578737 8 O 2.363563 3.766811 4.695813 5.841622 6.613995 9 H 2.413548 3.916814 4.728181 5.741640 6.483257 10 H 2.114142 2.753777 3.832766 5.103761 5.930271 11 H 1.085980 2.228382 2.878498 3.672090 4.485612 12 H 2.835459 2.206719 1.087862 2.088540 2.429241 13 H 2.132580 1.096559 2.135688 3.203084 4.114209 14 H 2.145772 1.095730 2.130525 2.625156 3.706123 6 7 8 9 10 6 H 0.000000 7 C 5.127950 0.000000 8 O 6.220367 1.372269 0.000000 9 H 6.069480 1.922458 0.961386 0.000000 10 H 5.522794 1.086941 2.088715 2.872886 0.000000 11 H 3.892784 2.080357 2.590248 2.210797 3.064928 12 H 3.067215 3.590938 4.651797 4.752778 3.796170 13 H 3.510066 2.598150 3.969118 4.360247 2.393890 14 H 2.430938 3.204489 4.386285 4.436662 3.505287 11 12 13 14 11 H 0.000000 12 H 3.254909 0.000000 13 H 3.098380 2.558725 0.000000 14 H 2.591237 3.082875 1.758323 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 -0.599773 -0.062642 -0.356567 2 6 0 0.688239 0.707289 -0.236217 3 6 0 1.769715 -0.074517 0.464112 4 6 0 2.941010 -0.402087 -0.068303 5 1 0 3.677644 -0.971576 0.485740 6 1 0 3.206322 -0.110749 -1.079736 7 6 0 -1.740408 0.326374 0.198799 8 8 0 -2.898814 -0.399084 0.076613 9 1 0 -2.734018 -1.185721 -0.450935 10 1 0 -1.815585 1.243779 0.776863 11 1 0 -0.582179 -0.991262 -0.919335 12 1 0 1.536929 -0.393358 1.477815 13 1 0 0.500262 1.636447 0.314937 14 1 0 1.048440 0.998606 -1.229200 --------------------------------------------------------------------- Rotational constants (GHZ): 15.3287008 1.3548062 1.3246079 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 211.7540591903 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= 4.30D-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) = -270.610605919 A.U. after 12 cycles NFock= 12 Conv=0.71D-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 -- -19.15563 -10.22910 -10.18162 -10.17687 -10.16664 Alpha occ. eigenvalues -- -10.16430 -1.06273 -0.81554 -0.76060 -0.68299 Alpha occ. eigenvalues -- -0.61361 -0.56098 -0.52106 -0.47881 -0.46121 Alpha occ. eigenvalues -- -0.43718 -0.39732 -0.39418 -0.38223 -0.36275 Alpha occ. eigenvalues -- -0.35392 -0.26987 -0.23487 Alpha virt. eigenvalues -- -0.01197 0.00101 0.01105 0.01977 0.02788 Alpha virt. eigenvalues -- 0.03081 0.04263 0.05841 0.06310 0.06479 Alpha virt. eigenvalues -- 0.07811 0.08603 0.09485 0.10177 0.10495 Alpha virt. eigenvalues -- 0.12290 0.13651 0.14365 0.14778 0.16951 Alpha virt. eigenvalues -- 0.17644 0.17898 0.18584 0.19251 0.19656 Alpha virt. eigenvalues -- 0.20701 0.21857 0.22174 0.23225 0.24212 Alpha virt. eigenvalues -- 0.24982 0.25927 0.28516 0.29432 0.31324 Alpha virt. eigenvalues -- 0.32424 0.33903 0.35822 0.40767 0.42287 Alpha virt. eigenvalues -- 0.44279 0.46262 0.47334 0.50310 0.51732 Alpha virt. eigenvalues -- 0.53059 0.53640 0.54351 0.56439 0.57853 Alpha virt. eigenvalues -- 0.57993 0.58841 0.61008 0.61671 0.63166 Alpha virt. eigenvalues -- 0.65932 0.66645 0.68679 0.70376 0.71237 Alpha virt. eigenvalues -- 0.72390 0.73252 0.75292 0.75998 0.77254 Alpha virt. eigenvalues -- 0.78407 0.79836 0.80778 0.83131 0.85402 Alpha virt. eigenvalues -- 0.86449 0.89879 0.96712 0.99515 1.00839 Alpha virt. eigenvalues -- 1.01902 1.04593 1.07623 1.08507 1.12114 Alpha virt. eigenvalues -- 1.13237 1.16089 1.19729 1.24293 1.26996 Alpha virt. eigenvalues -- 1.29576 1.33349 1.34327 1.36151 1.38554 Alpha virt. eigenvalues -- 1.39804 1.42228 1.44635 1.47189 1.50301 Alpha virt. eigenvalues -- 1.53154 1.60661 1.67885 1.71379 1.72624 Alpha virt. eigenvalues -- 1.73841 1.76568 1.76913 1.79033 1.88111 Alpha virt. eigenvalues -- 1.90169 2.01718 2.06955 2.07825 2.10390 Alpha virt. eigenvalues -- 2.14693 2.15439 2.16688 2.20883 2.26262 Alpha virt. eigenvalues -- 2.29001 2.33994 2.35837 2.37857 2.41260 Alpha virt. eigenvalues -- 2.46107 2.50591 2.54759 2.62482 2.65773 Alpha virt. eigenvalues -- 2.69365 2.72197 2.74745 2.77296 2.83491 Alpha virt. eigenvalues -- 2.84811 2.86811 2.91311 2.92204 2.94019 Alpha virt. eigenvalues -- 2.98443 3.00990 3.09904 3.11990 3.13333 Alpha virt. eigenvalues -- 3.17103 3.18684 3.23777 3.28376 3.29925 Alpha virt. eigenvalues -- 3.31888 3.34906 3.39808 3.42146 3.42828 Alpha virt. eigenvalues -- 3.46462 3.50159 3.52879 3.54907 3.59270 Alpha virt. eigenvalues -- 3.61001 3.62797 3.66380 3.67924 3.70337 Alpha virt. eigenvalues -- 3.70622 3.77126 3.80724 3.87383 3.90567 Alpha virt. eigenvalues -- 3.91676 4.04698 4.15800 4.31008 4.42237 Alpha virt. eigenvalues -- 4.45740 4.80899 4.91367 4.98562 5.47248 Alpha virt. eigenvalues -- 5.88968 6.82413 6.92379 6.99989 7.22721 Alpha virt. eigenvalues -- 7.28717 23.75797 23.78466 23.98594 24.15705 Alpha virt. eigenvalues -- 24.19239 49.93224 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.002719 0.116283 0.041583 0.000201 -0.000343 -0.003272 2 C 0.116283 5.187171 0.223602 0.011074 0.013108 0.007261 3 C 0.041583 0.223602 4.891251 0.557937 -0.024161 -0.054597 4 C 0.000201 0.011074 0.557937 4.972327 0.390069 0.408620 5 H -0.000343 0.013108 -0.024161 0.390069 0.582136 -0.041355 6 H -0.003272 0.007261 -0.054597 0.408620 -0.041355 0.584613 7 C 0.700307 -0.083304 -0.000122 -0.001784 -0.000065 0.000229 8 O -0.126693 0.006454 -0.003688 -0.001860 -0.000002 0.000000 9 H 0.003595 0.021235 -0.000568 0.000189 0.000000 -0.000002 10 H -0.044430 0.008034 -0.001495 0.001060 -0.000000 -0.000004 11 H 0.381267 -0.035277 0.006466 0.008182 -0.000046 0.000035 12 H 0.006499 -0.040536 0.378708 -0.028744 -0.010414 0.007864 13 H -0.091753 0.440908 -0.041416 0.012577 -0.000448 0.000056 14 H -0.035912 0.431851 -0.095957 0.006965 -0.000185 0.005568 7 8 9 10 11 12 1 C 0.700307 -0.126693 0.003595 -0.044430 0.381267 0.006499 2 C -0.083304 0.006454 0.021235 0.008034 -0.035277 -0.040536 3 C -0.000122 -0.003688 -0.000568 -0.001495 0.006466 0.378708 4 C -0.001784 -0.001860 0.000189 0.001060 0.008182 -0.028744 5 H -0.000065 -0.000002 0.000000 -0.000000 -0.000046 -0.010414 6 H 0.000229 0.000000 -0.000002 -0.000004 0.000035 0.007864 7 C 4.785834 0.297400 -0.042827 0.406108 -0.042843 0.003623 8 O 0.297400 8.016453 0.272150 -0.056017 -0.012149 -0.000207 9 H -0.042827 0.272150 0.456361 0.008514 0.011261 -0.000003 10 H 0.406108 -0.056017 0.008514 0.566969 0.007210 0.000058 11 H -0.042843 -0.012149 0.011261 0.007210 0.614694 0.000132 12 H 0.003623 -0.000207 -0.000003 0.000058 0.000132 0.596526 13 H -0.007436 -0.000245 0.000108 0.006380 0.007752 -0.003173 14 H 0.006660 -0.000087 -0.000050 -0.000065 -0.003019 0.007446 13 14 1 C -0.091753 -0.035912 2 C 0.440908 0.431851 3 C -0.041416 -0.095957 4 C 0.012577 0.006965 5 H -0.000448 -0.000185 6 H 0.000056 0.005568 7 C -0.007436 0.006660 8 O -0.000245 -0.000087 9 H 0.000108 -0.000050 10 H 0.006380 -0.000065 11 H 0.007752 -0.003019 12 H -0.003173 0.007446 13 H 0.611154 -0.035836 14 H -0.035836 0.611391 Mulliken charges: 1 1 C 0.049949 2 C -0.307865 3 C 0.122459 4 C -0.336815 5 H 0.091705 6 H 0.084985 7 C -0.021780 8 O -0.391510 9 H 0.270035 10 H 0.097680 11 H 0.056335 12 H 0.082221 13 H 0.101371 14 H 0.101229 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.106284 2 C -0.105264 3 C 0.204681 4 C -0.160125 7 C 0.075900 8 O -0.121476 Electronic spatial extent (au): = 885.4161 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5932 Y= -0.4184 Z= -0.5711 Tot= 0.9236 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.8955 YY= -35.4826 ZZ= -36.9612 XY= 1.1982 XZ= 1.0827 YZ= 1.9578 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4491 YY= 2.9638 ZZ= 1.4853 XY= 1.1982 XZ= 1.0827 YZ= 1.9578 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 9.0193 YYY= -2.6356 ZZZ= 0.0928 XYY= -14.2553 XXY= -10.6325 XXZ= -7.4787 XZZ= -2.6132 YZZ= -1.2095 YYZ= -0.1769 XYZ= -8.1490 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1065.7760 YYYY= -105.5887 ZZZZ= -85.2533 XXXY= 0.5950 XXXZ= 12.1967 YYYX= 16.3944 YYYZ= 5.4764 ZZZX= -2.0541 ZZZY= 0.5137 XXYY= -167.7814 XXZZ= -174.4373 YYZZ= -31.2593 XXYZ= 6.6700 YYXZ= 4.0916 ZZXY= 2.0492 N-N= 2.117540591903D+02 E-N=-1.053953394269D+03 KE= 2.694802223717D+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 -0.001600939 -0.002732196 0.009247767 2 6 0.000998151 0.001899461 0.000757262 3 6 -0.000023914 -0.000040682 0.000100253 4 6 0.000142053 0.000136629 -0.000068709 5 1 -0.000004082 0.000014484 0.000002690 6 1 -0.000037081 -0.000035863 0.000090976 7 6 0.006703994 0.012314210 -0.005914205 8 8 -0.008606359 -0.015768242 0.002638453 9 1 0.001425171 0.002487423 0.000890724 10 1 0.000003322 -0.000146356 -0.008478129 11 1 0.001070467 0.001888995 0.000838154 12 1 -0.000035939 -0.000083468 0.000059850 13 1 0.000038939 0.000173347 -0.000535917 14 1 -0.000073784 -0.000107742 0.000370830 ------------------------------------------------------------------- Cartesian Forces: Max 0.015768242 RMS 0.004222494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018524321 RMS 0.003727027 Search for a local minimum. Step number 1 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00672 0.00694 0.01650 0.01661 0.02059 Eigenvalues --- 0.02749 0.03046 0.03046 0.03055 0.04907 Eigenvalues --- 0.06463 0.10021 0.13306 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21978 Eigenvalues --- 0.22000 0.22000 0.22000 0.31646 0.31817 Eigenvalues --- 0.34066 0.34159 0.35061 0.35169 0.35281 Eigenvalues --- 0.35340 0.35578 0.50543 0.55176 0.60060 Eigenvalues --- 0.60230 RFO step: Lambda=-3.38419383D-03 EMin= 6.72363059D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03770432 RMS(Int)= 0.00084972 Iteration 2 RMS(Cart)= 0.00109185 RMS(Int)= 0.00000297 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84481 0.00078 0.00000 0.00242 0.00242 2.84722 R2 2.50758 0.00700 0.00000 0.01156 0.01156 2.51915 R3 2.05220 0.00153 0.00000 0.00430 0.00430 2.05651 R4 2.84796 0.00011 0.00000 0.00034 0.00034 2.84830 R5 2.07220 -0.00033 0.00000 -0.00097 -0.00097 2.07122 R6 2.07063 0.00008 0.00000 0.00023 0.00023 2.07086 R7 2.50893 0.00013 0.00000 0.00022 0.00022 2.50915 R8 2.05576 0.00003 0.00000 0.00008 0.00008 2.05584 R9 2.04747 -0.00000 0.00000 -0.00001 -0.00001 2.04746 R10 2.05126 0.00002 0.00000 0.00004 0.00004 2.05130 R11 2.59321 -0.00386 0.00000 -0.00760 -0.00760 2.58562 R12 2.05402 -0.00340 0.00000 -0.00958 -0.00958 2.04444 R13 1.81676 0.00244 0.00000 0.00439 0.00439 1.82115 A1 2.15563 0.00202 0.00000 0.00904 0.00904 2.16466 A2 2.05432 -0.00281 0.00000 -0.01552 -0.01552 2.03880 A3 2.07316 0.00079 0.00000 0.00647 0.00647 2.07963 A4 1.96688 0.00026 0.00000 0.00137 0.00137 1.96825 A5 1.90380 -0.00056 0.00000 -0.00541 -0.00541 1.89838 A6 1.92281 0.00032 0.00000 0.00395 0.00395 1.92676 A7 1.90605 0.00019 0.00000 0.00042 0.00042 1.90647 A8 1.89984 -0.00021 0.00000 0.00031 0.00031 1.90015 A9 1.86144 -0.00001 0.00000 -0.00077 -0.00076 1.86068 A10 2.18306 0.00006 0.00000 0.00029 0.00029 2.18335 A11 2.01696 -0.00006 0.00000 -0.00031 -0.00031 2.01665 A12 2.08306 -0.00001 0.00000 0.00002 0.00002 2.08308 A13 2.12284 0.00001 0.00000 0.00008 0.00008 2.12292 A14 2.12125 0.00000 0.00000 0.00001 0.00001 2.12125 A15 2.03910 -0.00001 0.00000 -0.00009 -0.00009 2.03901 A16 2.13338 0.01852 0.00000 0.08293 0.08293 2.21631 A17 2.12878 -0.00129 0.00000 0.00735 0.00735 2.13613 A18 2.02102 -0.01724 0.00000 -0.09028 -0.09028 1.93074 A19 1.91423 -0.00318 0.00000 -0.01945 -0.01945 1.89478 D1 2.05994 -0.00005 0.00000 -0.00314 -0.00314 2.05679 D2 -0.06004 -0.00007 0.00000 -0.00078 -0.00078 -0.06083 D3 -2.09769 0.00009 0.00000 0.00105 0.00106 -2.09663 D4 -1.06778 -0.00003 0.00000 -0.00179 -0.00180 -1.06957 D5 3.09543 -0.00005 0.00000 0.00057 0.00056 3.09599 D6 1.05778 0.00010 0.00000 0.00240 0.00241 1.06019 D7 -3.13699 0.00002 0.00000 0.00075 0.00075 -3.13624 D8 0.00879 0.00003 0.00000 0.00084 0.00084 0.00963 D9 -0.00942 -0.00002 0.00000 -0.00078 -0.00079 -0.01020 D10 3.13636 -0.00002 0.00000 -0.00069 -0.00070 3.13566 D11 2.09034 0.00026 0.00000 0.00179 0.00179 2.09213 D12 -1.03490 0.00025 0.00000 0.00136 0.00136 -1.03355 D13 -2.07414 -0.00015 0.00000 -0.00388 -0.00388 -2.07803 D14 1.08379 -0.00016 0.00000 -0.00432 -0.00432 1.07948 D15 -0.04816 -0.00017 0.00000 -0.00439 -0.00439 -0.05255 D16 3.10978 -0.00018 0.00000 -0.00483 -0.00483 3.10495 D17 -3.13605 -0.00000 0.00000 -0.00013 -0.00013 -3.13618 D18 0.00670 0.00009 0.00000 0.00242 0.00242 0.00912 D19 -0.01138 0.00001 0.00000 0.00032 0.00032 -0.01106 D20 3.13137 0.00009 0.00000 0.00287 0.00287 3.13424 D21 0.00000 0.00006 0.00000 0.00301 0.00301 0.00301 D22 3.13765 0.00009 0.00000 0.00311 0.00310 3.14076 Item Value Threshold Converged? Maximum Force 0.018524 0.000450 NO RMS Force 0.003727 0.000300 NO Maximum Displacement 0.121801 0.001800 NO RMS Displacement 0.037404 0.001200 NO Predicted change in Energy=-1.719748D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007239 0.020839 0.004766 2 6 0 0.006011 0.009376 1.511407 3 6 0 1.395302 0.005234 2.095937 4 6 0 1.888938 0.941317 2.897862 5 1 0 2.900102 0.884357 3.282832 6 1 0 1.296681 1.798795 3.201639 7 6 0 -0.507993 -0.950468 -0.749015 8 8 0 -0.534683 -1.005273 -2.115906 9 1 0 -0.109623 -0.213097 -2.463062 10 1 0 -0.979046 -1.826416 -0.323259 11 1 0 0.474133 0.876420 -0.479275 12 1 0 2.022720 -0.835739 1.808451 13 1 0 -0.533693 -0.879828 1.856876 14 1 0 -0.539201 0.877156 1.899468 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506686 0.000000 3 C 2.509972 1.507257 0.000000 4 C 3.571844 2.517178 1.327785 0.000000 5 H 4.456460 3.504184 2.108554 1.083467 0.000000 6 H 3.878632 2.779340 2.109305 1.085503 1.847633 7 C 1.333074 2.508986 3.553822 4.756452 5.589051 8 O 2.417402 3.805163 4.741897 5.899238 6.671943 9 H 2.481644 3.982370 4.805928 5.836645 6.578613 10 H 2.119601 2.776053 3.852918 5.124578 5.949788 11 H 1.088257 2.221197 2.870407 3.662095 4.476477 12 H 2.837106 2.206711 1.087905 2.088694 2.429471 13 H 2.129347 1.096044 2.135769 3.204585 4.115416 14 H 2.149831 1.095851 2.130998 2.626169 3.707095 6 7 8 9 10 6 H 0.000000 7 C 5.140327 0.000000 8 O 6.284344 1.368250 0.000000 9 H 6.173674 1.907976 0.963709 0.000000 10 H 5.544907 1.081870 2.021216 2.817348 0.000000 11 H 3.882846 2.091614 2.690174 2.337355 3.072684 12 H 3.067389 3.599764 4.687177 4.814602 3.812641 13 H 3.511934 2.606974 3.974761 4.391609 2.418131 14 H 2.432186 3.218019 4.434725 4.517174 3.527504 11 12 13 14 11 H 0.000000 12 H 3.250123 0.000000 13 H 3.091556 2.557252 0.000000 14 H 2.585588 3.083137 1.757509 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 -0.584710 -0.057049 -0.376779 2 6 0 0.698884 0.712613 -0.203266 3 6 0 1.780586 -0.099277 0.462001 4 6 0 2.959110 -0.388137 -0.077122 5 1 0 3.695343 -0.982217 0.451016 6 1 0 3.231893 -0.036994 -1.067376 7 6 0 -1.741916 0.284861 0.189842 8 8 0 -2.938038 -0.370185 0.078881 9 1 0 -2.814294 -1.141323 -0.485715 10 1 0 -1.843387 1.159648 0.818248 11 1 0 -0.541018 -0.951544 -0.995061 12 1 0 1.541532 -0.475559 1.454372 13 1 0 0.495920 1.605757 0.398742 14 1 0 1.066600 1.065643 -1.173339 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7686520 1.3323714 1.3062377 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 211.1108547247 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= 4.21D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316747/Gau-299054.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999738 -0.022868 0.000525 0.000555 Ang= -2.62 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) = -270.612180169 A.U. after 10 cycles NFock= 10 Conv=0.50D-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 -0.001167120 -0.001970425 -0.003070295 2 6 -0.000152044 -0.000525080 0.000145957 3 6 0.000041845 -0.000065059 -0.000339459 4 6 -0.000118793 0.000016029 -0.000052842 5 1 -0.000031681 -0.000034758 0.000022210 6 1 0.000011866 0.000028022 -0.000022358 7 6 0.001083079 0.001956897 0.001611735 8 8 0.000143063 0.000419072 0.003760925 9 1 0.000671832 0.001126617 -0.002307541 10 1 -0.000646891 -0.001231055 0.000427790 11 1 0.000235695 0.000407449 0.000051913 12 1 -0.000042821 0.000004299 0.000019728 13 1 -0.000031257 -0.000072768 0.000093497 14 1 0.000003228 -0.000059240 -0.000341260 ------------------------------------------------------------------- Cartesian Forces: Max 0.003760925 RMS 0.001053325 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004114182 RMS 0.000853823 Search for a local minimum. Step number 2 out of a maximum of 64 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= -1.57D-03 DEPred=-1.72D-03 R= 9.15D-01 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 5.0454D-01 3.8345D-01 Trust test= 9.15D-01 RLast= 1.28D-01 DXMaxT set to 3.83D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00672 0.00694 0.01662 0.01664 0.02058 Eigenvalues --- 0.02767 0.03046 0.03046 0.03055 0.04899 Eigenvalues --- 0.06462 0.10031 0.13320 0.14942 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16794 0.21610 Eigenvalues --- 0.21979 0.22000 0.23685 0.31652 0.31851 Eigenvalues --- 0.34067 0.34161 0.35061 0.35252 0.35340 Eigenvalues --- 0.35552 0.35579 0.50290 0.55051 0.60060 Eigenvalues --- 0.62546 RFO step: Lambda=-9.91601686D-05 EMin= 6.72290981D-03 Quartic linear search produced a step of -0.06130. Iteration 1 RMS(Cart)= 0.00441331 RMS(Int)= 0.00003879 Iteration 2 RMS(Cart)= 0.00003415 RMS(Int)= 0.00000066 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84722 -0.00047 -0.00015 -0.00116 -0.00131 2.84591 R2 2.51915 -0.00411 -0.00071 -0.00536 -0.00607 2.51307 R3 2.05651 0.00040 -0.00026 0.00145 0.00119 2.05769 R4 2.84830 -0.00027 -0.00002 -0.00078 -0.00080 2.84750 R5 2.07122 0.00010 0.00006 0.00020 0.00026 2.07148 R6 2.07086 -0.00017 -0.00001 -0.00045 -0.00046 2.07040 R7 2.50915 -0.00008 -0.00001 -0.00010 -0.00011 2.50904 R8 2.05584 -0.00003 -0.00000 -0.00008 -0.00009 2.05576 R9 2.04746 -0.00002 0.00000 -0.00005 -0.00005 2.04740 R10 2.05130 0.00001 -0.00000 0.00003 0.00003 2.05133 R11 2.58562 -0.00153 0.00047 -0.00353 -0.00306 2.58255 R12 2.04444 0.00145 0.00059 0.00299 0.00358 2.04802 R13 1.82115 0.00205 -0.00027 0.00389 0.00362 1.82477 A1 2.16466 -0.00113 -0.00055 -0.00401 -0.00456 2.16010 A2 2.03880 0.00030 0.00095 -0.00054 0.00041 2.03921 A3 2.07963 0.00083 -0.00040 0.00454 0.00414 2.08377 A4 1.96825 -0.00031 -0.00008 -0.00137 -0.00146 1.96679 A5 1.89838 0.00023 0.00033 0.00125 0.00158 1.89997 A6 1.92676 -0.00022 -0.00024 -0.00236 -0.00260 1.92415 A7 1.90647 0.00004 -0.00003 0.00077 0.00075 1.90722 A8 1.90015 0.00028 -0.00002 0.00121 0.00119 1.90134 A9 1.86068 0.00000 0.00005 0.00063 0.00068 1.86135 A10 2.18335 -0.00017 -0.00002 -0.00069 -0.00071 2.18264 A11 2.01665 0.00007 0.00002 0.00022 0.00024 2.01689 A12 2.08308 0.00010 -0.00000 0.00049 0.00048 2.08356 A13 2.12292 -0.00002 -0.00000 -0.00014 -0.00014 2.12277 A14 2.12125 0.00002 -0.00000 0.00011 0.00011 2.12137 A15 2.03901 0.00001 0.00001 0.00002 0.00003 2.03904 A16 2.21631 -0.00096 -0.00508 0.00340 -0.00168 2.21463 A17 2.13613 0.00064 -0.00045 0.00364 0.00319 2.13932 A18 1.93074 0.00032 0.00553 -0.00705 -0.00151 1.92923 A19 1.89478 0.00306 0.00119 0.01618 0.01737 1.91215 D1 2.05679 -0.00000 0.00019 0.00032 0.00052 2.05731 D2 -0.06083 -0.00001 0.00005 -0.00063 -0.00058 -0.06141 D3 -2.09663 -0.00001 -0.00006 -0.00079 -0.00085 -2.09748 D4 -1.06957 0.00002 0.00011 0.00143 0.00154 -1.06803 D5 3.09599 0.00001 -0.00003 0.00048 0.00044 3.09643 D6 1.06019 0.00000 -0.00015 0.00032 0.00017 1.06036 D7 -3.13624 0.00002 -0.00005 0.00092 0.00088 -3.13536 D8 0.00963 0.00002 -0.00005 0.00093 0.00088 0.01051 D9 -0.01020 -0.00000 0.00005 -0.00025 -0.00021 -0.01041 D10 3.13566 0.00000 0.00004 -0.00024 -0.00020 3.13546 D11 2.09213 -0.00014 -0.00011 -0.00378 -0.00389 2.08824 D12 -1.03355 -0.00017 -0.00008 -0.00516 -0.00525 -1.03879 D13 -2.07803 -0.00003 0.00024 -0.00256 -0.00232 -2.08035 D14 1.07948 -0.00005 0.00026 -0.00394 -0.00367 1.07580 D15 -0.05255 0.00015 0.00027 -0.00070 -0.00043 -0.05299 D16 3.10495 0.00012 0.00030 -0.00208 -0.00179 3.10316 D17 -3.13618 -0.00005 0.00001 -0.00193 -0.00192 -3.13810 D18 0.00912 -0.00004 -0.00015 -0.00143 -0.00158 0.00754 D19 -0.01106 -0.00003 -0.00002 -0.00050 -0.00052 -0.01158 D20 3.13424 -0.00002 -0.00018 -0.00000 -0.00018 3.13406 D21 0.00301 0.00005 -0.00018 0.00245 0.00227 0.00528 D22 3.14076 0.00005 -0.00019 0.00246 0.00227 -3.14016 Item Value Threshold Converged? Maximum Force 0.004114 0.000450 NO RMS Force 0.000854 0.000300 NO Maximum Displacement 0.018849 0.001800 NO RMS Displacement 0.004417 0.001200 NO Predicted change in Energy=-5.630000D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007636 0.023012 0.005746 2 6 0 0.005420 0.007475 1.511656 3 6 0 1.394788 0.003827 2.094919 4 6 0 1.888237 0.941037 2.895540 5 1 0 2.899010 0.884036 3.281455 6 1 0 1.296208 1.799322 3.197525 7 6 0 -0.506506 -0.947453 -0.744177 8 8 0 -0.533184 -1.002454 -2.109438 9 1 0 -0.108750 -0.214999 -2.473037 10 1 0 -0.978241 -1.825657 -0.319006 11 1 0 0.475072 0.880193 -0.476346 12 1 0 2.021693 -0.837963 1.808882 13 1 0 -0.533952 -0.882517 1.856048 14 1 0 -0.540544 0.874815 1.898954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505991 0.000000 3 C 2.507827 1.506834 0.000000 4 C 3.567960 2.516282 1.327724 0.000000 5 H 4.453277 3.503343 2.108393 1.083439 0.000000 6 H 3.873390 2.778310 2.109328 1.085516 1.847638 7 C 1.329861 2.502546 3.546874 4.748551 5.581900 8 O 2.412068 3.797680 4.733528 5.889843 6.663372 9 H 2.492902 3.992531 4.814013 5.843458 6.585490 10 H 2.120140 2.771152 3.847766 5.119043 5.944647 11 H 1.088884 2.221342 2.867977 3.656549 4.471751 12 H 2.837076 2.206459 1.087859 2.088894 2.429699 13 H 2.130003 1.096181 2.136047 3.205135 4.115546 14 H 2.147162 1.095608 2.131321 2.626128 3.707010 6 7 8 9 10 6 H 0.000000 7 C 5.131429 0.000000 8 O 6.273793 1.366629 0.000000 9 H 6.179536 1.919285 0.965626 0.000000 10 H 5.538915 1.083764 2.020243 2.826673 0.000000 11 H 3.875099 2.091774 2.688481 2.350972 3.075467 12 H 3.067561 3.594702 4.680564 4.823038 3.808287 13 H 3.513020 2.601180 3.967299 4.400835 2.412004 14 H 2.432007 3.210601 4.426217 4.526416 3.521857 11 12 13 14 11 H 0.000000 12 H 3.250594 0.000000 13 H 3.092787 2.556468 0.000000 14 H 2.583322 3.083307 1.757868 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 -0.584553 -0.059837 -0.377632 2 6 0 0.696753 0.712567 -0.205425 3 6 0 1.777869 -0.096651 0.463084 4 6 0 2.955374 -0.389072 -0.076198 5 1 0 3.692483 -0.979548 0.454696 6 1 0 3.226574 -0.044378 -1.069164 7 6 0 -1.737570 0.285712 0.187769 8 8 0 -2.932337 -0.369118 0.080980 9 1 0 -2.824486 -1.149467 -0.477461 10 1 0 -1.840363 1.164705 0.813348 11 1 0 -0.538627 -0.957472 -0.992295 12 1 0 1.539985 -0.466415 1.458133 13 1 0 0.492910 1.608235 0.392773 14 1 0 1.062982 1.060972 -1.177458 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7431122 1.3363729 1.3100778 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 211.2717686131 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= 4.18D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316747/Gau-299054.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002474 -0.000072 -0.000001 Ang= 0.28 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) = -270.612238571 A.U. after 9 cycles NFock= 9 Conv=0.50D-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 -0.000034996 -0.000040025 -0.000780137 2 6 -0.000044082 -0.000056013 0.000260683 3 6 -0.000067285 -0.000041922 0.000038935 4 6 0.000031291 0.000021150 0.000013967 5 1 0.000024117 0.000026745 -0.000018131 6 1 -0.000002393 -0.000016284 0.000003050 7 6 0.000179188 0.000236209 -0.000406919 8 8 0.000053356 0.000224788 0.000595912 9 1 -0.000058654 -0.000181449 0.000092156 10 1 -0.000051616 -0.000111969 0.000036113 11 1 -0.000053665 -0.000092205 0.000136878 12 1 -0.000011207 -0.000000397 0.000009853 13 1 0.000032978 0.000025591 -0.000021386 14 1 0.000002969 0.000005781 0.000039025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000780137 RMS 0.000186014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000689027 RMS 0.000125304 Search for a local minimum. Step number 3 out of a maximum of 64 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= -5.84D-05 DEPred=-5.63D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.31D-02 DXNew= 6.4489D-01 6.9296D-02 Trust test= 1.04D+00 RLast= 2.31D-02 DXMaxT set to 3.83D-01 ITU= 1 1 0 Eigenvalues --- 0.00670 0.00694 0.01664 0.01667 0.02053 Eigenvalues --- 0.02768 0.03046 0.03051 0.03056 0.04916 Eigenvalues --- 0.06464 0.10030 0.13325 0.14833 0.15999 Eigenvalues --- 0.16000 0.16000 0.16013 0.17071 0.21465 Eigenvalues --- 0.21980 0.22006 0.23443 0.31634 0.32174 Eigenvalues --- 0.34072 0.34168 0.35060 0.35177 0.35340 Eigenvalues --- 0.35561 0.35609 0.48194 0.56117 0.60042 Eigenvalues --- 0.61362 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.46712006D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.08489 -0.08489 Iteration 1 RMS(Cart)= 0.00109369 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000097 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84591 0.00033 -0.00011 0.00116 0.00104 2.84696 R2 2.51307 -0.00035 -0.00052 -0.00019 -0.00071 2.51237 R3 2.05769 -0.00016 0.00010 -0.00053 -0.00043 2.05726 R4 2.84750 -0.00000 -0.00007 0.00004 -0.00003 2.84747 R5 2.07148 -0.00004 0.00002 -0.00015 -0.00013 2.07135 R6 2.07040 0.00002 -0.00004 0.00008 0.00004 2.07044 R7 2.50904 0.00004 -0.00001 0.00008 0.00007 2.50910 R8 2.05576 -0.00001 -0.00001 -0.00002 -0.00003 2.05573 R9 2.04740 0.00001 -0.00000 0.00005 0.00004 2.04745 R10 2.05133 -0.00001 0.00000 -0.00003 -0.00003 2.05130 R11 2.58255 -0.00069 -0.00026 -0.00124 -0.00150 2.58106 R12 2.04802 0.00013 0.00030 0.00013 0.00043 2.04845 R13 1.82477 -0.00021 0.00031 -0.00062 -0.00031 1.82446 A1 2.16010 -0.00014 -0.00039 -0.00037 -0.00076 2.15934 A2 2.03921 -0.00001 0.00003 -0.00022 -0.00019 2.03902 A3 2.08377 0.00015 0.00035 0.00059 0.00094 2.08471 A4 1.96679 0.00000 -0.00012 0.00009 -0.00003 1.96676 A5 1.89997 -0.00000 0.00013 -0.00016 -0.00003 1.89994 A6 1.92415 0.00003 -0.00022 0.00047 0.00025 1.92440 A7 1.90722 -0.00001 0.00006 -0.00020 -0.00014 1.90708 A8 1.90134 -0.00002 0.00010 -0.00019 -0.00009 1.90125 A9 1.86135 0.00000 0.00006 -0.00002 0.00004 1.86140 A10 2.18264 0.00003 -0.00006 0.00019 0.00013 2.18277 A11 2.01689 -0.00002 0.00002 -0.00012 -0.00010 2.01680 A12 2.08356 -0.00001 0.00004 -0.00009 -0.00005 2.08351 A13 2.12277 0.00002 -0.00001 0.00013 0.00012 2.12289 A14 2.12137 -0.00002 0.00001 -0.00010 -0.00010 2.12127 A15 2.03904 -0.00000 0.00000 -0.00002 -0.00002 2.03902 A16 2.21463 -0.00004 -0.00014 0.00009 -0.00006 2.21457 A17 2.13932 0.00003 0.00027 -0.00000 0.00027 2.13959 A18 1.92923 0.00000 -0.00013 -0.00008 -0.00021 1.92902 A19 1.91215 -0.00003 0.00148 -0.00133 0.00015 1.91230 D1 2.05731 -0.00000 0.00004 -0.00059 -0.00054 2.05677 D2 -0.06141 0.00001 -0.00005 -0.00028 -0.00033 -0.06174 D3 -2.09748 -0.00001 -0.00007 -0.00043 -0.00050 -2.09798 D4 -1.06803 -0.00001 0.00013 -0.00069 -0.00056 -1.06859 D5 3.09643 0.00001 0.00004 -0.00038 -0.00035 3.09609 D6 1.06036 -0.00001 0.00001 -0.00053 -0.00052 1.05984 D7 -3.13536 -0.00001 0.00007 -0.00043 -0.00036 -3.13572 D8 0.01051 0.00000 0.00007 0.00009 0.00016 0.01067 D9 -0.01041 -0.00001 -0.00002 -0.00033 -0.00035 -0.01076 D10 3.13546 0.00000 -0.00002 0.00019 0.00017 3.13563 D11 2.08824 -0.00001 -0.00033 -0.00193 -0.00226 2.08598 D12 -1.03879 0.00001 -0.00045 -0.00052 -0.00097 -1.03976 D13 -2.08035 -0.00002 -0.00020 -0.00222 -0.00241 -2.08277 D14 1.07580 0.00000 -0.00031 -0.00081 -0.00112 1.07468 D15 -0.05299 -0.00003 -0.00004 -0.00245 -0.00249 -0.05548 D16 3.10316 -0.00001 -0.00015 -0.00104 -0.00120 3.10197 D17 -3.13810 0.00004 -0.00016 0.00188 0.00172 -3.13638 D18 0.00754 0.00002 -0.00013 0.00114 0.00101 0.00855 D19 -0.01158 0.00002 -0.00004 0.00042 0.00038 -0.01120 D20 3.13406 -0.00000 -0.00002 -0.00032 -0.00033 3.13373 D21 0.00528 0.00004 0.00019 0.00157 0.00176 0.00704 D22 -3.14016 0.00002 0.00019 0.00110 0.00130 -3.13886 Item Value Threshold Converged? Maximum Force 0.000689 0.000450 NO RMS Force 0.000125 0.000300 YES Maximum Displacement 0.003017 0.001800 NO RMS Displacement 0.001094 0.001200 YES Predicted change in Energy=-1.233598D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007594 0.023515 0.005409 2 6 0 0.004920 0.007132 1.511861 3 6 0 1.394113 0.003121 2.095495 4 6 0 1.888356 0.941049 2.894847 5 1 0 2.899523 0.884513 3.279859 6 1 0 1.296751 1.799855 3.196121 7 6 0 -0.505936 -0.947030 -0.744169 8 8 0 -0.532940 -1.001916 -2.108636 9 1 0 -0.107858 -0.215070 -2.472361 10 1 0 -0.977480 -1.825645 -0.319055 11 1 0 0.474669 0.881112 -0.475781 12 1 0 2.020672 -0.839042 1.809854 13 1 0 -0.534363 -0.883104 1.855540 14 1 0 -0.541134 0.874185 1.899738 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506544 0.000000 3 C 2.508248 1.506818 0.000000 4 C 3.567631 2.516382 1.327761 0.000000 5 H 4.452706 3.503475 2.108514 1.083462 0.000000 6 H 3.872719 2.778383 2.109291 1.085500 1.847631 7 C 1.329487 2.502214 3.546359 4.747622 5.580726 8 O 2.410990 3.796772 4.732689 5.888347 6.661554 9 H 2.491906 3.992007 4.813401 5.841952 6.583422 10 H 2.120150 2.770638 3.846932 5.118279 5.943760 11 H 1.088658 2.221537 2.868397 3.655576 4.470431 12 H 2.837694 2.206369 1.087845 2.088885 2.429802 13 H 2.130413 1.096112 2.135882 3.205817 4.116398 14 H 2.147842 1.095630 2.131257 2.626240 3.707150 6 7 8 9 10 6 H 0.000000 7 C 5.130393 0.000000 8 O 6.272012 1.365837 0.000000 9 H 6.177745 1.918561 0.965462 0.000000 10 H 5.538306 1.083993 2.019590 2.826114 0.000000 11 H 3.873340 2.091822 2.688361 2.351018 3.075684 12 H 3.067503 3.594223 4.679960 4.822586 3.807171 13 H 3.514030 2.600651 3.965957 4.399875 2.411141 14 H 2.432138 3.210656 4.425708 4.526528 3.521722 11 12 13 14 11 H 0.000000 12 H 3.251643 0.000000 13 H 3.092840 2.555824 0.000000 14 H 2.583601 3.083193 1.757858 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 -0.584827 -0.060716 -0.377949 2 6 0 0.696529 0.712817 -0.206341 3 6 0 1.777795 -0.095009 0.463570 4 6 0 2.954723 -0.389768 -0.075787 5 1 0 3.691383 -0.980417 0.455584 6 1 0 3.225600 -0.047407 -1.069630 7 6 0 -1.737268 0.285409 0.187393 8 8 0 -2.931487 -0.368912 0.081479 9 1 0 -2.823717 -1.150461 -0.475014 10 1 0 -1.840087 1.165275 0.812137 11 1 0 -0.538221 -0.958642 -0.991735 12 1 0 1.540041 -0.462709 1.459399 13 1 0 0.492105 1.609013 0.390741 14 1 0 1.063075 1.060248 -1.178627 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7322924 1.3369014 1.3105971 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 211.2958429010 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= 4.18D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316747/Gau-299054.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000754 -0.000007 -0.000011 Ang= 0.09 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) = -270.612239942 A.U. after 8 cycles NFock= 8 Conv=0.43D-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 0.000045033 0.000100635 -0.000035203 2 6 -0.000005099 -0.000015110 0.000122380 3 6 -0.000009868 0.000020629 -0.000029388 4 6 0.000023702 0.000007914 -0.000022501 5 1 -0.000004489 -0.000001833 0.000005857 6 1 -0.000006359 -0.000002805 0.000007840 7 6 -0.000060979 -0.000122012 -0.000172050 8 8 0.000010800 0.000064185 0.000056688 9 1 -0.000004165 -0.000050369 0.000003541 10 1 0.000022796 0.000023827 0.000042510 11 1 -0.000008254 -0.000010158 0.000040396 12 1 -0.000001500 -0.000013780 0.000017352 13 1 -0.000002770 0.000002029 -0.000033544 14 1 0.000001152 -0.000003153 -0.000003878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172050 RMS 0.000047781 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000112475 RMS 0.000026687 Search for a local minimum. Step number 4 out of a maximum of 64 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= -1.37D-06 DEPred=-1.23D-06 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 6.13D-03 DXNew= 6.4489D-01 1.8381D-02 Trust test= 1.11D+00 RLast= 6.13D-03 DXMaxT set to 3.83D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00621 0.00694 0.01665 0.01690 0.01970 Eigenvalues --- 0.02775 0.03031 0.03054 0.03098 0.04916 Eigenvalues --- 0.06455 0.10083 0.13284 0.14741 0.15761 Eigenvalues --- 0.15999 0.16000 0.16005 0.17081 0.20899 Eigenvalues --- 0.21975 0.22071 0.23370 0.31210 0.31736 Eigenvalues --- 0.34050 0.34178 0.35054 0.35174 0.35348 Eigenvalues --- 0.35583 0.35637 0.47984 0.55767 0.60072 Eigenvalues --- 0.66273 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-2.82702573D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42278 -0.37110 -0.05168 Iteration 1 RMS(Cart)= 0.00070203 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84696 0.00006 0.00037 -0.00008 0.00030 2.84725 R2 2.51237 0.00011 -0.00061 0.00070 0.00008 2.51245 R3 2.05726 -0.00003 -0.00012 0.00000 -0.00012 2.05715 R4 2.84747 -0.00001 -0.00005 0.00003 -0.00003 2.84745 R5 2.07135 -0.00001 -0.00004 -0.00000 -0.00004 2.07131 R6 2.07044 -0.00000 -0.00001 -0.00000 -0.00001 2.07043 R7 2.50910 0.00000 0.00002 -0.00001 0.00001 2.50911 R8 2.05573 0.00001 -0.00002 0.00003 0.00001 2.05574 R9 2.04745 -0.00000 0.00002 -0.00002 -0.00000 2.04744 R10 2.05130 0.00000 -0.00001 0.00002 0.00001 2.05130 R11 2.58106 -0.00006 -0.00079 0.00051 -0.00029 2.58077 R12 2.04845 -0.00001 0.00037 -0.00034 0.00002 2.04847 R13 1.82446 -0.00004 0.00006 -0.00015 -0.00009 1.82437 A1 2.15934 -0.00003 -0.00056 0.00032 -0.00024 2.15910 A2 2.03902 -0.00002 -0.00006 -0.00009 -0.00014 2.03888 A3 2.08471 0.00005 0.00061 -0.00024 0.00038 2.08509 A4 1.96676 -0.00003 -0.00009 -0.00006 -0.00014 1.96662 A5 1.89994 -0.00001 0.00007 -0.00023 -0.00016 1.89978 A6 1.92440 0.00000 -0.00003 0.00002 -0.00001 1.92439 A7 1.90708 0.00003 -0.00002 0.00019 0.00017 1.90726 A8 1.90125 0.00001 0.00002 0.00004 0.00006 1.90131 A9 1.86140 0.00000 0.00005 0.00004 0.00009 1.86149 A10 2.18277 0.00001 0.00002 0.00003 0.00005 2.18282 A11 2.01680 -0.00000 -0.00003 0.00002 -0.00001 2.01679 A12 2.08351 -0.00001 0.00000 -0.00005 -0.00004 2.08347 A13 2.12289 0.00000 0.00004 -0.00001 0.00003 2.12292 A14 2.12127 -0.00000 -0.00003 0.00000 -0.00003 2.12124 A15 2.03902 -0.00000 -0.00001 0.00000 -0.00000 2.03901 A16 2.21457 0.00003 -0.00011 0.00025 0.00014 2.21470 A17 2.13959 -0.00007 0.00028 -0.00062 -0.00034 2.13925 A18 1.92902 0.00004 -0.00017 0.00037 0.00021 1.92922 A19 1.91230 0.00003 0.00096 -0.00071 0.00025 1.91255 D1 2.05677 0.00000 -0.00020 -0.00014 -0.00034 2.05643 D2 -0.06174 -0.00001 -0.00017 -0.00019 -0.00036 -0.06209 D3 -2.09798 -0.00000 -0.00026 -0.00011 -0.00037 -2.09835 D4 -1.06859 0.00000 -0.00016 -0.00004 -0.00019 -1.06878 D5 3.09609 -0.00000 -0.00012 -0.00008 -0.00021 3.09588 D6 1.05984 -0.00000 -0.00021 -0.00001 -0.00022 1.05962 D7 -3.13572 0.00001 -0.00011 0.00032 0.00021 -3.13551 D8 0.01067 0.00000 0.00011 -0.00000 0.00011 0.01078 D9 -0.01076 0.00000 -0.00016 0.00021 0.00005 -0.01071 D10 3.13563 -0.00000 0.00006 -0.00011 -0.00004 3.13558 D11 2.08598 -0.00000 -0.00116 -0.00005 -0.00121 2.08477 D12 -1.03976 -0.00001 -0.00068 -0.00070 -0.00137 -1.04113 D13 -2.08277 -0.00002 -0.00114 -0.00025 -0.00139 -2.08415 D14 1.07468 -0.00002 -0.00066 -0.00089 -0.00155 1.07313 D15 -0.05548 0.00000 -0.00108 -0.00007 -0.00114 -0.05662 D16 3.10197 -0.00000 -0.00060 -0.00071 -0.00131 3.10066 D17 -3.13638 -0.00001 0.00063 -0.00081 -0.00018 -3.13656 D18 0.00855 0.00001 0.00034 -0.00012 0.00022 0.00877 D19 -0.01120 -0.00000 0.00013 -0.00014 -0.00001 -0.01121 D20 3.13373 0.00001 -0.00015 0.00055 0.00039 3.13412 D21 0.00704 0.00002 0.00086 0.00006 0.00093 0.00797 D22 -3.13886 0.00002 0.00067 0.00035 0.00101 -3.13785 Item Value Threshold Converged? Maximum Force 0.000112 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001895 0.001800 NO RMS Displacement 0.000702 0.001200 YES Predicted change in Energy=-1.392669D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007359 0.023895 0.005515 2 6 0 0.004631 0.006918 1.512118 3 6 0 1.393874 0.002878 2.095595 4 6 0 1.888571 0.941192 2.894222 5 1 0 2.899709 0.884504 3.279284 6 1 0 1.297227 1.800313 3.195118 7 6 0 -0.505769 -0.946795 -0.744229 8 8 0 -0.532722 -1.001713 -2.108544 9 1 0 -0.107242 -0.215238 -2.472478 10 1 0 -0.976887 -1.825548 -0.318896 11 1 0 0.474171 0.881848 -0.475153 12 1 0 2.020072 -0.839786 1.810616 13 1 0 -0.534568 -0.883550 1.855254 14 1 0 -0.541538 0.873755 1.900301 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506701 0.000000 3 C 2.508247 1.506804 0.000000 4 C 3.567215 2.516408 1.327766 0.000000 5 H 4.452405 3.503500 2.108536 1.083461 0.000000 6 H 3.872079 2.778410 2.109281 1.085503 1.847631 7 C 1.329531 2.502234 3.546142 4.747176 5.580286 8 O 2.410975 3.796746 4.732416 5.887716 6.660938 9 H 2.492141 3.992352 4.813338 5.841410 6.582853 10 H 2.120005 2.770185 3.846222 5.117600 5.943003 11 H 1.088595 2.221535 2.868308 3.654687 4.469792 12 H 2.838195 2.206357 1.087851 2.088869 2.429799 13 H 2.130417 1.096090 2.135980 3.206360 4.116812 14 H 2.147968 1.095624 2.131288 2.626377 3.707276 6 7 8 9 10 6 H 0.000000 7 C 5.129898 0.000000 8 O 6.271275 1.365686 0.000000 9 H 6.177105 1.918553 0.965414 0.000000 10 H 5.537758 1.084005 2.019611 2.826181 0.000000 11 H 3.871936 2.092037 2.688791 2.351796 3.075708 12 H 3.067487 3.594239 4.680042 4.822906 3.806352 13 H 3.514802 2.600411 3.965559 4.399831 2.410380 14 H 2.432307 3.210797 4.425867 4.527220 3.521449 11 12 13 14 11 H 0.000000 12 H 3.252472 0.000000 13 H 3.092731 2.555405 0.000000 14 H 2.583508 3.083198 1.757896 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 -0.584734 -0.060809 -0.378269 2 6 0 0.696558 0.713132 -0.206644 3 6 0 1.777707 -0.094401 0.463778 4 6 0 2.954310 -0.390364 -0.075642 5 1 0 3.690959 -0.980593 0.456210 6 1 0 3.225054 -0.049126 -1.069911 7 6 0 -1.737178 0.285324 0.187169 8 8 0 -2.931264 -0.369003 0.081750 9 1 0 -2.823639 -1.151200 -0.473777 10 1 0 -1.839651 1.165396 0.811701 11 1 0 -0.537707 -0.958758 -0.991877 12 1 0 1.540231 -0.460691 1.460200 13 1 0 0.491656 1.609433 0.390073 14 1 0 1.063236 1.060274 -1.178977 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7220742 1.3371106 1.3107830 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 211.2988487947 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= 4.17D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316747/Gau-299054.chk" B after Tr= -0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000297 -0.000000 0.000002 Ang= 0.03 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) = -270.612240113 A.U. after 7 cycles NFock= 7 Conv=0.49D-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 0.000017905 0.000048589 0.000046289 2 6 0.000001847 0.000001687 0.000032005 3 6 -0.000008810 -0.000001040 -0.000007600 4 6 0.000003762 -0.000000621 -0.000005817 5 1 -0.000001130 0.000001339 -0.000003375 6 1 -0.000001532 0.000001936 0.000000861 7 6 -0.000025376 -0.000069709 -0.000047361 8 8 -0.000014515 0.000001283 -0.000026627 9 1 0.000009859 -0.000004928 0.000003987 10 1 0.000014549 0.000023410 0.000016013 11 1 0.000001211 0.000005738 0.000003521 12 1 0.000000216 -0.000004048 0.000005612 13 1 0.000000794 -0.000001319 -0.000012356 14 1 0.000001219 -0.000002315 -0.000005153 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069709 RMS 0.000019619 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000072507 RMS 0.000013093 Search for a local minimum. Step number 5 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.71D-07 DEPred=-1.39D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 3.76D-03 DXMaxT set to 3.83D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00470 0.00694 0.01651 0.01703 0.01856 Eigenvalues --- 0.02782 0.03025 0.03060 0.03176 0.04920 Eigenvalues --- 0.06409 0.10022 0.13375 0.14799 0.15402 Eigenvalues --- 0.15999 0.16000 0.16008 0.17316 0.20653 Eigenvalues --- 0.21987 0.22093 0.23529 0.31385 0.32381 Eigenvalues --- 0.34048 0.34185 0.35064 0.35336 0.35459 Eigenvalues --- 0.35571 0.35768 0.50691 0.57007 0.60108 Eigenvalues --- 0.63908 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 RFO step: Lambda=-8.81987004D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.62903 -0.48036 -0.15693 0.00825 Iteration 1 RMS(Cart)= 0.00066981 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000024 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84725 0.00000 0.00035 -0.00023 0.00012 2.84738 R2 2.51245 0.00007 -0.00000 0.00012 0.00011 2.51256 R3 2.05715 0.00000 -0.00015 0.00011 -0.00003 2.05711 R4 2.84745 -0.00001 -0.00001 -0.00003 -0.00005 2.84740 R5 2.07131 -0.00000 -0.00005 0.00002 -0.00003 2.07128 R6 2.07043 -0.00000 0.00000 -0.00002 -0.00001 2.07041 R7 2.50911 -0.00000 0.00002 -0.00002 -0.00000 2.50911 R8 2.05574 0.00000 0.00000 0.00000 0.00001 2.05575 R9 2.04744 -0.00000 0.00001 -0.00001 -0.00001 2.04744 R10 2.05130 0.00000 -0.00000 0.00001 0.00001 2.05131 R11 2.58077 0.00002 -0.00038 0.00030 -0.00008 2.58069 R12 2.04847 -0.00002 0.00005 -0.00008 -0.00003 2.04844 R13 1.82437 -0.00000 -0.00013 0.00010 -0.00003 1.82433 A1 2.15910 -0.00001 -0.00022 0.00010 -0.00012 2.15898 A2 2.03888 -0.00000 -0.00012 0.00006 -0.00006 2.03882 A3 2.08509 0.00001 0.00034 -0.00016 0.00018 2.08527 A4 1.96662 -0.00001 -0.00008 -0.00004 -0.00012 1.96649 A5 1.89978 -0.00000 -0.00012 0.00004 -0.00008 1.89970 A6 1.92439 -0.00000 0.00005 -0.00009 -0.00003 1.92435 A7 1.90726 0.00001 0.00008 0.00001 0.00009 1.90735 A8 1.90131 0.00001 0.00002 0.00005 0.00006 1.90138 A9 1.86149 0.00000 0.00006 0.00003 0.00009 1.86157 A10 2.18282 -0.00000 0.00006 -0.00005 0.00001 2.18283 A11 2.01679 0.00000 -0.00002 0.00003 0.00001 2.01680 A12 2.08347 -0.00000 -0.00004 0.00002 -0.00002 2.08345 A13 2.12292 -0.00000 0.00004 -0.00003 0.00001 2.12293 A14 2.12124 0.00000 -0.00003 0.00003 -0.00001 2.12123 A15 2.03901 0.00000 -0.00001 0.00001 0.00000 2.03901 A16 2.21470 0.00002 0.00009 0.00002 0.00011 2.21482 A17 2.13925 -0.00004 -0.00020 -0.00009 -0.00029 2.13896 A18 1.92922 0.00002 0.00011 0.00007 0.00018 1.92940 A19 1.91255 -0.00001 0.00003 -0.00002 0.00001 1.91256 D1 2.05643 -0.00000 -0.00030 -0.00002 -0.00032 2.05611 D2 -0.06209 -0.00000 -0.00027 -0.00004 -0.00030 -0.06240 D3 -2.09835 -0.00000 -0.00030 -0.00005 -0.00034 -2.09870 D4 -1.06878 -0.00000 -0.00022 0.00001 -0.00021 -1.06899 D5 3.09588 -0.00000 -0.00019 -0.00001 -0.00019 3.09569 D6 1.05962 -0.00000 -0.00022 -0.00002 -0.00023 1.05939 D7 -3.13551 0.00000 0.00007 0.00002 0.00009 -3.13541 D8 0.01078 0.00000 0.00009 0.00007 0.00016 0.01094 D9 -0.01071 0.00000 -0.00002 -0.00001 -0.00002 -0.01073 D10 3.13558 0.00000 -0.00000 0.00005 0.00004 3.13563 D11 2.08477 -0.00001 -0.00106 -0.00013 -0.00120 2.08357 D12 -1.04113 -0.00000 -0.00097 -0.00005 -0.00102 -1.04215 D13 -2.08415 -0.00001 -0.00121 -0.00010 -0.00131 -2.08546 D14 1.07313 -0.00001 -0.00111 -0.00002 -0.00113 1.07200 D15 -0.05662 -0.00000 -0.00109 -0.00003 -0.00112 -0.05774 D16 3.10066 0.00000 -0.00099 0.00005 -0.00094 3.09972 D17 -3.13656 0.00000 0.00016 0.00008 0.00023 -3.13633 D18 0.00877 0.00000 0.00030 -0.00012 0.00018 0.00895 D19 -0.01121 0.00000 0.00006 -0.00001 0.00005 -0.01116 D20 3.13412 -0.00000 0.00020 -0.00021 -0.00001 3.13412 D21 0.00797 0.00001 0.00083 -0.00002 0.00081 0.00878 D22 -3.13785 0.00001 0.00081 -0.00007 0.00075 -3.13710 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002026 0.001800 NO RMS Displacement 0.000670 0.001200 YES Predicted change in Energy=-4.335436D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007173 0.024139 0.005731 2 6 0 0.004340 0.006676 1.512394 3 6 0 1.393591 0.002555 2.095789 4 6 0 1.888708 0.941294 2.893654 5 1 0 2.899915 0.884622 3.278529 6 1 0 1.297659 1.800800 3.194046 7 6 0 -0.505581 -0.946634 -0.744265 8 8 0 -0.532467 -1.001449 -2.108544 9 1 0 -0.106608 -0.215167 -2.472403 10 1 0 -0.976427 -1.825473 -0.318850 11 1 0 0.473784 0.882391 -0.474559 12 1 0 2.019515 -0.840483 1.811300 13 1 0 -0.534812 -0.883963 1.855121 14 1 0 -0.541902 0.873365 1.900780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506767 0.000000 3 C 2.508180 1.506780 0.000000 4 C 3.566714 2.516393 1.327766 0.000000 5 H 4.451921 3.503481 2.108537 1.083458 0.000000 6 H 3.871334 2.778401 2.109279 1.085507 1.847633 7 C 1.329591 2.502265 3.545945 4.746720 5.579765 8 O 2.411058 3.796797 4.732245 5.887132 6.660261 9 H 2.492260 3.992509 4.813147 5.840655 6.581940 10 H 2.119879 2.769860 3.845666 5.117048 5.942371 11 H 1.088578 2.221540 2.868248 3.653811 4.468981 12 H 2.838516 2.206344 1.087855 2.088859 2.429785 13 H 2.130409 1.096076 2.136018 3.206799 4.117199 14 H 2.147995 1.095616 2.131308 2.626457 3.707348 6 7 8 9 10 6 H 0.000000 7 C 5.129363 0.000000 8 O 6.270520 1.365644 0.000000 9 H 6.176142 1.918511 0.965396 0.000000 10 H 5.537306 1.083988 2.019683 2.826210 0.000000 11 H 3.870518 2.092184 2.689108 2.352205 3.075693 12 H 3.067481 3.594203 4.680139 4.823021 3.805708 13 H 3.515483 2.600306 3.965407 4.399785 2.409899 14 H 2.432418 3.210916 4.426025 4.527595 3.521264 11 12 13 14 11 H 0.000000 12 H 3.253111 0.000000 13 H 3.092682 2.555073 0.000000 14 H 2.583397 3.083203 1.757935 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 -0.584577 -0.060878 -0.378458 2 6 0 0.696602 0.713416 -0.207007 3 6 0 1.777648 -0.093703 0.464026 4 6 0 2.953884 -0.390945 -0.075489 5 1 0 3.690399 -0.980979 0.456758 6 1 0 3.224429 -0.051030 -1.070269 7 6 0 -1.737082 0.285291 0.186973 8 8 0 -2.931101 -0.369140 0.081980 9 1 0 -2.823348 -1.151930 -0.472655 10 1 0 -1.839354 1.165657 0.811093 11 1 0 -0.537263 -0.959006 -0.991752 12 1 0 1.540370 -0.458697 1.460974 13 1 0 0.491361 1.609952 0.389216 14 1 0 1.063369 1.060073 -1.179471 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7118966 1.3373126 1.3109560 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 211.3009844239 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= 4.17D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316747/Gau-299054.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000333 0.000001 0.000003 Ang= 0.04 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) = -270.612240163 A.U. after 7 cycles NFock= 7 Conv=0.39D-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 -0.000003155 0.000001160 0.000038763 2 6 -0.000000410 0.000001707 -0.000011396 3 6 0.000001498 -0.000002726 -0.000003371 4 6 -0.000000649 0.000002950 -0.000003603 5 1 -0.000000326 -0.000000015 -0.000000774 6 1 -0.000000256 -0.000000052 0.000001126 7 6 0.000001777 -0.000006725 0.000026426 8 8 -0.000014248 -0.000018151 -0.000033487 9 1 0.000011286 0.000012735 -0.000002355 10 1 0.000002925 0.000005465 -0.000001994 11 1 0.000003186 0.000007173 -0.000009413 12 1 -0.000001386 -0.000001172 0.000003134 13 1 -0.000000918 -0.000001283 -0.000000990 14 1 0.000000675 -0.000001065 -0.000002067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038763 RMS 0.000010468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036069 RMS 0.000006768 Search for a local minimum. Step number 6 out of a maximum of 64 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -5.03D-08 DEPred=-4.34D-08 R= 1.16D+00 Trust test= 1.16D+00 RLast= 3.11D-03 DXMaxT set to 3.83D-01 ITU= 0 0 1 1 1 0 Eigenvalues --- 0.00393 0.00693 0.01648 0.01737 0.01819 Eigenvalues --- 0.02785 0.03013 0.03058 0.03235 0.04926 Eigenvalues --- 0.06414 0.10036 0.13416 0.14737 0.15838 Eigenvalues --- 0.15999 0.16000 0.16006 0.17861 0.20740 Eigenvalues --- 0.21974 0.22068 0.23435 0.31591 0.32487 Eigenvalues --- 0.34053 0.34182 0.35069 0.35274 0.35344 Eigenvalues --- 0.35580 0.35862 0.49226 0.57613 0.60096 Eigenvalues --- 0.63799 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 RFO step: Lambda=-6.12315787D-09. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. DIIS inversion failure, remove point 3. RFO-DIIS uses 2 points instead of 5 DidBck=F Rises=F RFO-DIIS coefs: 1.37373 -0.37373 0.00000 0.00000 0.00000 Iteration 1 RMS(Cart)= 0.00028098 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84738 -0.00002 0.00005 -0.00008 -0.00003 2.84734 R2 2.51256 0.00001 0.00004 -0.00001 0.00003 2.51259 R3 2.05711 0.00001 -0.00001 0.00004 0.00002 2.05714 R4 2.84740 -0.00000 -0.00002 0.00001 -0.00001 2.84739 R5 2.07128 0.00000 -0.00001 0.00001 -0.00000 2.07128 R6 2.07041 -0.00000 -0.00001 -0.00000 -0.00001 2.07041 R7 2.50911 -0.00000 -0.00000 0.00000 -0.00000 2.50911 R8 2.05575 -0.00000 0.00000 -0.00000 -0.00000 2.05575 R9 2.04744 -0.00000 -0.00000 0.00000 -0.00000 2.04744 R10 2.05131 0.00000 0.00000 -0.00000 0.00000 2.05131 R11 2.58069 0.00004 -0.00003 0.00009 0.00006 2.58075 R12 2.04844 -0.00001 -0.00001 -0.00001 -0.00002 2.04842 R13 1.82433 0.00002 -0.00001 0.00003 0.00002 1.82435 A1 2.15898 0.00001 -0.00004 0.00005 0.00001 2.15899 A2 2.03882 0.00000 -0.00002 0.00003 0.00001 2.03883 A3 2.08527 -0.00001 0.00007 -0.00009 -0.00002 2.08525 A4 1.96649 -0.00001 -0.00005 -0.00000 -0.00005 1.96644 A5 1.89970 0.00000 -0.00003 0.00003 0.00001 1.89971 A6 1.92435 -0.00000 -0.00001 -0.00001 -0.00002 1.92433 A7 1.90735 0.00000 0.00004 -0.00000 0.00003 1.90738 A8 1.90138 0.00000 0.00002 -0.00001 0.00002 1.90139 A9 1.86157 -0.00000 0.00003 -0.00001 0.00002 1.86160 A10 2.18283 -0.00000 0.00000 -0.00001 -0.00001 2.18282 A11 2.01680 0.00000 0.00000 0.00000 0.00001 2.01680 A12 2.08345 0.00000 -0.00001 0.00001 0.00000 2.08345 A13 2.12293 -0.00000 0.00000 -0.00001 -0.00000 2.12293 A14 2.12123 0.00000 -0.00000 0.00001 0.00000 2.12124 A15 2.03901 0.00000 0.00000 -0.00000 0.00000 2.03901 A16 2.21482 0.00000 0.00004 -0.00002 0.00002 2.21483 A17 2.13896 -0.00000 -0.00011 0.00007 -0.00004 2.13892 A18 1.92940 -0.00000 0.00007 -0.00004 0.00003 1.92943 A19 1.91256 -0.00001 0.00000 -0.00006 -0.00006 1.91250 D1 2.05611 -0.00000 -0.00012 -0.00002 -0.00014 2.05597 D2 -0.06240 -0.00000 -0.00011 -0.00004 -0.00015 -0.06255 D3 -2.09870 -0.00000 -0.00013 -0.00004 -0.00017 -2.09887 D4 -1.06899 0.00000 -0.00008 -0.00000 -0.00008 -1.06907 D5 3.09569 0.00000 -0.00007 -0.00002 -0.00009 3.09559 D6 1.05939 -0.00000 -0.00009 -0.00002 -0.00011 1.05928 D7 -3.13541 0.00000 0.00004 0.00002 0.00005 -3.13536 D8 0.01094 0.00000 0.00006 0.00002 0.00008 0.01103 D9 -0.01073 0.00000 -0.00001 0.00000 -0.00001 -0.01074 D10 3.13563 0.00000 0.00002 0.00001 0.00002 3.13565 D11 2.08357 -0.00000 -0.00045 -0.00002 -0.00047 2.08310 D12 -1.04215 -0.00000 -0.00038 -0.00005 -0.00043 -1.04258 D13 -2.08546 -0.00000 -0.00049 0.00002 -0.00047 -2.08593 D14 1.07200 -0.00000 -0.00042 -0.00001 -0.00043 1.07157 D15 -0.05774 -0.00000 -0.00042 0.00000 -0.00042 -0.05816 D16 3.09972 0.00000 -0.00035 -0.00003 -0.00038 3.09934 D17 -3.13633 0.00000 0.00009 -0.00004 0.00005 -3.13628 D18 0.00895 0.00000 0.00007 0.00001 0.00008 0.00904 D19 -0.01116 0.00000 0.00002 -0.00001 0.00001 -0.01115 D20 3.13412 0.00000 -0.00000 0.00005 0.00005 3.13416 D21 0.00878 0.00000 0.00030 -0.00003 0.00027 0.00905 D22 -3.13710 0.00000 0.00028 -0.00004 0.00024 -3.13686 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000874 0.001800 YES RMS Displacement 0.000281 0.001200 YES Predicted change in Energy=-6.126105D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5068 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3296 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0886 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5068 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0961 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0956 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3278 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0835 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0855 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3656 -DE/DX = 0.0 ! ! R12 R(7,10) 1.084 -DE/DX = 0.0 ! ! R13 R(8,9) 0.9654 -DE/DX = 0.0 ! ! A1 A(2,1,7) 123.7007 -DE/DX = 0.0 ! ! A2 A(2,1,11) 116.8157 -DE/DX = 0.0 ! ! A3 A(7,1,11) 119.477 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.6718 -DE/DX = 0.0 ! ! A5 A(1,2,13) 108.8449 -DE/DX = 0.0 ! ! A6 A(1,2,14) 110.2573 -DE/DX = 0.0 ! ! A7 A(3,2,13) 109.2831 -DE/DX = 0.0 ! ! A8 A(3,2,14) 108.941 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.6603 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.0671 -DE/DX = 0.0 ! ! A11 A(2,3,12) 115.554 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.3728 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.635 -DE/DX = 0.0 ! ! A14 A(3,4,6) 121.5378 -DE/DX = 0.0 ! ! A15 A(5,4,6) 116.8269 -DE/DX = 0.0 ! ! A16 A(1,7,8) 126.8996 -DE/DX = 0.0 ! ! A17 A(1,7,10) 122.5534 -DE/DX = 0.0 ! ! A18 A(8,7,10) 110.5465 -DE/DX = 0.0 ! ! A19 A(7,8,9) 109.5816 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 117.8063 -DE/DX = 0.0 ! ! D2 D(7,1,2,13) -3.5752 -DE/DX = 0.0 ! ! D3 D(7,1,2,14) -120.2464 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -61.2487 -DE/DX = 0.0 ! ! D5 D(11,1,2,13) 177.3698 -DE/DX = 0.0 ! ! D6 D(11,1,2,14) 60.6986 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) -179.6458 -DE/DX = 0.0 ! ! D8 D(2,1,7,10) 0.6271 -DE/DX = 0.0 ! ! D9 D(11,1,7,8) -0.6146 -DE/DX = 0.0 ! ! D10 D(11,1,7,10) 179.6583 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 119.3798 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -59.7109 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) -119.4882 -DE/DX = 0.0 ! ! D14 D(13,2,3,12) 61.4211 -DE/DX = 0.0 ! ! D15 D(14,2,3,4) -3.3083 -DE/DX = 0.0 ! ! D16 D(14,2,3,12) 177.6009 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -179.6984 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) 0.513 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -0.6397 -DE/DX = 0.0 ! ! D20 D(12,3,4,6) 179.5717 -DE/DX = 0.0 ! ! D21 D(1,7,8,9) 0.5029 -DE/DX = 0.0 ! ! D22 D(10,7,8,9) -179.7427 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007173 0.024139 0.005731 2 6 0 0.004340 0.006676 1.512394 3 6 0 1.393591 0.002555 2.095789 4 6 0 1.888708 0.941294 2.893654 5 1 0 2.899915 0.884622 3.278529 6 1 0 1.297659 1.800800 3.194046 7 6 0 -0.505581 -0.946634 -0.744265 8 8 0 -0.532467 -1.001449 -2.108544 9 1 0 -0.106608 -0.215167 -2.472403 10 1 0 -0.976427 -1.825473 -0.318850 11 1 0 0.473784 0.882391 -0.474559 12 1 0 2.019515 -0.840483 1.811300 13 1 0 -0.534812 -0.883963 1.855121 14 1 0 -0.541902 0.873365 1.900780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506767 0.000000 3 C 2.508180 1.506780 0.000000 4 C 3.566714 2.516393 1.327766 0.000000 5 H 4.451921 3.503481 2.108537 1.083458 0.000000 6 H 3.871334 2.778401 2.109279 1.085507 1.847633 7 C 1.329591 2.502265 3.545945 4.746720 5.579765 8 O 2.411058 3.796797 4.732245 5.887132 6.660261 9 H 2.492260 3.992509 4.813147 5.840655 6.581940 10 H 2.119879 2.769860 3.845666 5.117048 5.942371 11 H 1.088578 2.221540 2.868248 3.653811 4.468981 12 H 2.838516 2.206344 1.087855 2.088859 2.429785 13 H 2.130409 1.096076 2.136018 3.206799 4.117199 14 H 2.147995 1.095616 2.131308 2.626457 3.707348 6 7 8 9 10 6 H 0.000000 7 C 5.129363 0.000000 8 O 6.270520 1.365644 0.000000 9 H 6.176142 1.918511 0.965396 0.000000 10 H 5.537306 1.083988 2.019683 2.826210 0.000000 11 H 3.870518 2.092184 2.689108 2.352205 3.075693 12 H 3.067481 3.594203 4.680139 4.823021 3.805708 13 H 3.515483 2.600306 3.965407 4.399785 2.409899 14 H 2.432418 3.210916 4.426025 4.527595 3.521264 11 12 13 14 11 H 0.000000 12 H 3.253111 0.000000 13 H 3.092682 2.555073 0.000000 14 H 2.583397 3.083203 1.757935 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 -0.584577 -0.060878 -0.378458 2 6 0 0.696602 0.713416 -0.207007 3 6 0 1.777648 -0.093703 0.464026 4 6 0 2.953884 -0.390945 -0.075489 5 1 0 3.690399 -0.980979 0.456758 6 1 0 3.224429 -0.051030 -1.070269 7 6 0 -1.737082 0.285291 0.186973 8 8 0 -2.931101 -0.369140 0.081980 9 1 0 -2.823348 -1.151930 -0.472655 10 1 0 -1.839354 1.165657 0.811093 11 1 0 -0.537263 -0.959006 -0.991752 12 1 0 1.540370 -0.458697 1.460974 13 1 0 0.491361 1.609952 0.389216 14 1 0 1.063369 1.060073 -1.179471 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7118966 1.3373126 1.3109560 ********************************************************************** 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 -- -19.15941 -10.22874 -10.18161 -10.17667 -10.16765 Alpha occ. eigenvalues -- -10.16411 -1.06593 -0.81510 -0.76010 -0.68308 Alpha occ. eigenvalues -- -0.61598 -0.56073 -0.51857 -0.47963 -0.45975 Alpha occ. eigenvalues -- -0.43694 -0.39680 -0.39462 -0.38201 -0.36445 Alpha occ. eigenvalues -- -0.35441 -0.26971 -0.23534 Alpha virt. eigenvalues -- -0.01122 0.00040 0.01146 0.02071 0.02905 Alpha virt. eigenvalues -- 0.03114 0.04232 0.05832 0.06333 0.06546 Alpha virt. eigenvalues -- 0.07815 0.08629 0.09531 0.10166 0.10454 Alpha virt. eigenvalues -- 0.12259 0.13742 0.14241 0.14771 0.16851 Alpha virt. eigenvalues -- 0.17703 0.17962 0.18549 0.19544 0.19697 Alpha virt. eigenvalues -- 0.20780 0.21981 0.22160 0.23183 0.24336 Alpha virt. eigenvalues -- 0.24459 0.25961 0.28474 0.29407 0.31335 Alpha virt. eigenvalues -- 0.32399 0.34022 0.35930 0.40767 0.42275 Alpha virt. eigenvalues -- 0.44445 0.46483 0.47988 0.50467 0.51805 Alpha virt. eigenvalues -- 0.52836 0.53388 0.54408 0.56364 0.57755 Alpha virt. eigenvalues -- 0.58028 0.58745 0.61100 0.61520 0.63158 Alpha virt. eigenvalues -- 0.65858 0.66620 0.68722 0.70320 0.71037 Alpha virt. eigenvalues -- 0.72465 0.73328 0.75449 0.76236 0.77209 Alpha virt. eigenvalues -- 0.78461 0.79870 0.80984 0.82894 0.84672 Alpha virt. eigenvalues -- 0.86427 0.89853 0.96963 0.98738 1.00790 Alpha virt. eigenvalues -- 1.02184 1.04629 1.07669 1.08585 1.12326 Alpha virt. eigenvalues -- 1.13251 1.16223 1.20347 1.23825 1.27035 Alpha virt. eigenvalues -- 1.29990 1.33814 1.34347 1.36284 1.39345 Alpha virt. eigenvalues -- 1.39823 1.41863 1.44131 1.47101 1.49894 Alpha virt. eigenvalues -- 1.52665 1.61987 1.68449 1.71228 1.72884 Alpha virt. eigenvalues -- 1.74267 1.76774 1.78221 1.79474 1.87913 Alpha virt. eigenvalues -- 1.90155 2.01646 2.06663 2.07105 2.09966 Alpha virt. eigenvalues -- 2.14543 2.15972 2.16186 2.21036 2.26399 Alpha virt. eigenvalues -- 2.29223 2.34000 2.36300 2.39656 2.41741 Alpha virt. eigenvalues -- 2.46744 2.51090 2.54944 2.60768 2.65010 Alpha virt. eigenvalues -- 2.69761 2.72294 2.74885 2.77227 2.83663 Alpha virt. eigenvalues -- 2.84614 2.86328 2.91728 2.91941 2.94458 Alpha virt. eigenvalues -- 2.98762 3.00974 3.10115 3.12130 3.13760 Alpha virt. eigenvalues -- 3.17599 3.18899 3.23446 3.28434 3.29796 Alpha virt. eigenvalues -- 3.31609 3.34005 3.39827 3.42034 3.42845 Alpha virt. eigenvalues -- 3.45116 3.50298 3.53061 3.54788 3.59576 Alpha virt. eigenvalues -- 3.61169 3.62882 3.65680 3.68275 3.70509 Alpha virt. eigenvalues -- 3.70693 3.77537 3.80739 3.87432 3.90472 Alpha virt. eigenvalues -- 3.91579 4.06310 4.15831 4.31212 4.41710 Alpha virt. eigenvalues -- 4.45545 4.80772 4.91403 4.98455 5.46511 Alpha virt. eigenvalues -- 5.87653 6.82394 6.92790 6.99939 7.23209 Alpha virt. eigenvalues -- 7.28404 23.76212 23.78917 23.98614 24.15655 Alpha virt. eigenvalues -- 24.19245 49.93221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.045033 0.075056 0.039580 0.012164 -0.000457 -0.002944 2 C 0.075056 5.217366 0.227505 -0.001566 0.013157 0.006816 3 C 0.039580 0.227505 4.881696 0.559505 -0.024720 -0.054336 4 C 0.012164 -0.001566 0.559505 4.974403 0.390713 0.408449 5 H -0.000457 0.013157 -0.024720 0.390713 0.582170 -0.041373 6 H -0.002944 0.006816 -0.054336 0.408449 -0.041373 0.584724 7 C 0.677478 -0.062336 0.004446 -0.003948 -0.000094 0.000221 8 O -0.119471 0.003406 -0.002849 -0.001748 -0.000001 0.000000 9 H -0.004644 0.021080 -0.001221 -0.000047 0.000000 -0.000002 10 H -0.045556 0.007353 -0.001784 0.000985 -0.000000 -0.000004 11 H 0.385536 -0.034284 0.005645 0.008493 -0.000046 0.000033 12 H 0.006581 -0.040442 0.379460 -0.029482 -0.010395 0.007853 13 H -0.089984 0.439904 -0.041049 0.012579 -0.000444 0.000061 14 H -0.034881 0.430479 -0.094048 0.006305 -0.000184 0.005553 7 8 9 10 11 12 1 C 0.677478 -0.119471 -0.004644 -0.045556 0.385536 0.006581 2 C -0.062336 0.003406 0.021080 0.007353 -0.034284 -0.040442 3 C 0.004446 -0.002849 -0.001221 -0.001784 0.005645 0.379460 4 C -0.003948 -0.001748 -0.000047 0.000985 0.008493 -0.029482 5 H -0.000094 -0.000001 0.000000 -0.000000 -0.000046 -0.010395 6 H 0.000221 0.000000 -0.000002 -0.000004 0.000033 0.007853 7 C 4.789302 0.296224 -0.031035 0.413184 -0.048648 0.003517 8 O 0.296224 8.018694 0.266652 -0.065571 -0.010175 -0.000205 9 H -0.031035 0.266652 0.462298 0.009544 0.009110 -0.000000 10 H 0.413184 -0.065571 0.009544 0.577496 0.007329 0.000070 11 H -0.048648 -0.010175 0.009110 0.007329 0.610595 0.000138 12 H 0.003517 -0.000205 -0.000000 0.000070 0.000138 0.596560 13 H -0.007775 -0.000262 0.000082 0.006379 0.007818 -0.003260 14 H 0.005963 -0.000115 -0.000040 -0.000018 -0.003110 0.007436 13 14 1 C -0.089984 -0.034881 2 C 0.439904 0.430479 3 C -0.041049 -0.094048 4 C 0.012579 0.006305 5 H -0.000444 -0.000184 6 H 0.000061 0.005553 7 C -0.007775 0.005963 8 O -0.000262 -0.000115 9 H 0.000082 -0.000040 10 H 0.006379 -0.000018 11 H 0.007818 -0.003110 12 H -0.003260 0.007436 13 H 0.609622 -0.035653 14 H -0.035653 0.610775 Mulliken charges: 1 1 C 0.056509 2 C -0.303493 3 C 0.122168 4 C -0.336802 5 H 0.091674 6 H 0.084947 7 C -0.036497 8 O -0.384579 9 H 0.268223 10 H 0.090595 11 H 0.061567 12 H 0.082169 13 H 0.101981 14 H 0.101538 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.118076 2 C -0.099974 3 C 0.204338 4 C -0.160182 7 C 0.054098 8 O -0.116356 Electronic spatial extent (au): = 893.2714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4600 Y= -0.5146 Z= -0.6188 Tot= 0.9270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1102 YY= -35.7928 ZZ= -36.9145 XY= 1.6387 XZ= 1.2593 YZ= 1.8565 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8377 YY= 2.4797 ZZ= 1.3580 XY= 1.6387 XZ= 1.2593 YZ= 1.8565 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8674 YYY= -2.5893 ZZZ= 0.1567 XYY= -13.7269 XXY= -11.9735 XXZ= -8.5347 XZZ= -3.1950 YZZ= -1.2062 YYZ= -0.1922 XYZ= -8.4549 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1065.7286 YYYY= -104.8110 ZZZZ= -85.7542 XXXY= 6.5641 XXXZ= 14.4494 YYYX= 15.9303 YYYZ= 4.9011 ZZZX= -2.1415 ZZZY= 0.5021 XXYY= -168.9247 XXZZ= -176.2582 YYZZ= -30.6771 XXYZ= 6.6448 YYXZ= 4.3001 ZZXY= 2.3533 N-N= 2.113009844239D+02 E-N=-1.053028136694D+03 KE= 2.694709030219D+02 B after Tr= 0.001211 0.003281 -0.002502 Rot= 0.999995 -0.002330 -0.000020 -0.002348 Ang= -0.38 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 H,4,B4,3,A3,2,D2,0 H,4,B5,3,A4,2,D3,0 C,1,B6,2,A5,3,D4,0 O,7,B7,1,A6,2,D5,0 H,8,B8,7,A7,1,D6,0 H,7,B9,1,A8,2,D7,0 H,1,B10,7,A9,8,D8,0 H,3,B11,4,A10,5,D9,0 H,2,B12,1,A11,7,D10,0 H,2,B13,1,A12,7,D11,0 Variables: B1=1.50676687 B2=1.50678007 B3=1.32776552 B4=1.08345814 B5=1.08550674 B6=1.32959103 B7=1.3656443 B8=0.96539609 B9=1.08398818 B10=1.08857779 B11=1.08785466 B12=1.09607633 B13=1.09561638 A1=112.67177169 A2=125.06705318 A3=121.63500663 A4=121.53776878 A5=123.70065536 A6=126.89962039 A7=109.58156718 A8=122.55339474 A9=119.47699558 A10=119.37280163 A11=108.84485372 A12=110.25727862 D1=119.37982308 D2=-179.69836825 D3=0.51302855 D4=117.80631496 D5=-179.64582696 D6=0.50290744 D7=0.62705477 D8=-0.61462079 D9=-0.63969842 D10=-3.5752096 D11=-120.24644767 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 2\\0,1\C,0.007 1730047,0.0241392099,0.00573072\C,0.0043398963,0.0066757722,1.51239371 98\C,1.3935912112,0.0025545569,2.0957889303\C,1.8887078783,0.941294472 ,2.8936536565\H,2.8999153852,0.8846217183,3.2785291074\H,1.2976585058, 1.8008001514,3.1940459048\C,-0.5055813232,-0.9466344173,-0.7442651865\ O,-0.5324673519,-1.0014494186,-2.1085440472\H,-0.1066079169,-0.2151671 11,-2.4724032054\H,-0.9764266515,-1.8254727982,-0.3188499212\H,0.47378 42876,0.8823914304,-0.4745594329\H,2.0195151586,-0.840483382,1.8112998 987\H,-0.5348116585,-0.8839626968,1.8551210679\H,-0.5419022678,0.87336 51655,1.9007804477\\Version=ES64L-G16RevC.01\State=1-A\HF=-270.6122402 \RMSD=3.900e-09\RMSF=1.047e-05\Dipole=0.1308052,0.3394384,0.0263311\Qu adrupole=-0.5742046,0.7980637,-0.223859,-0.184787,-1.7101928,-2.660529 5\PG=C01 [X(C5H8O1)]\\@ The archive entry for this job was punched. ARTHROPOD AXIOM: A COMPUTER SYSTEM IS LIKE A SPIDER'S WEB. YOU CANNOT PULL ON ONE END WITHOUT MAKING THE OTHER END MOVE. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 13 minutes 22.0 seconds. Elapsed time: 0 days 0 hours 0 minutes 52.2 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 11 21:29:10 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-1704971/316747/Gau-299054.chk" -------------- C5H8O Isomer 2 -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0071730047,0.0241392099,0.00573072 C,0,0.0043398963,0.0066757722,1.5123937198 C,0,1.3935912112,0.0025545569,2.0957889303 C,0,1.8887078783,0.941294472,2.8936536565 H,0,2.8999153852,0.8846217183,3.2785291074 H,0,1.2976585058,1.8008001514,3.1940459048 C,0,-0.5055813232,-0.9466344173,-0.7442651865 O,0,-0.5324673519,-1.0014494186,-2.1085440472 H,0,-0.1066079169,-0.215167111,-2.4724032054 H,0,-0.9764266515,-1.8254727982,-0.3188499212 H,0,0.4737842876,0.8823914304,-0.4745594329 H,0,2.0195151586,-0.840483382,1.8112998987 H,0,-0.5348116585,-0.8839626968,1.8551210679 H,0,-0.5419022678,0.8733651655,1.9007804477 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5068 calculate D2E/DX2 analytically ! ! R2 R(1,7) 1.3296 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.0886 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5068 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0961 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0956 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3278 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0879 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.0835 calculate D2E/DX2 analytically ! ! R10 R(4,6) 1.0855 calculate D2E/DX2 analytically ! ! R11 R(7,8) 1.3656 calculate D2E/DX2 analytically ! ! R12 R(7,10) 1.084 calculate D2E/DX2 analytically ! ! R13 R(8,9) 0.9654 calculate D2E/DX2 analytically ! ! A1 A(2,1,7) 123.7007 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 116.8157 calculate D2E/DX2 analytically ! ! A3 A(7,1,11) 119.477 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 112.6718 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 108.8449 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 110.2573 calculate D2E/DX2 analytically ! ! A7 A(3,2,13) 109.2831 calculate D2E/DX2 analytically ! ! A8 A(3,2,14) 108.941 calculate D2E/DX2 analytically ! ! A9 A(13,2,14) 106.6603 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 125.0671 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 115.554 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.3728 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 121.635 calculate D2E/DX2 analytically ! ! A14 A(3,4,6) 121.5378 calculate D2E/DX2 analytically ! ! A15 A(5,4,6) 116.8269 calculate D2E/DX2 analytically ! ! A16 A(1,7,8) 126.8996 calculate D2E/DX2 analytically ! ! A17 A(1,7,10) 122.5534 calculate D2E/DX2 analytically ! ! A18 A(8,7,10) 110.5465 calculate D2E/DX2 analytically ! ! A19 A(7,8,9) 109.5816 calculate D2E/DX2 analytically ! ! D1 D(7,1,2,3) 117.8063 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,13) -3.5752 calculate D2E/DX2 analytically ! ! D3 D(7,1,2,14) -120.2464 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) -61.2487 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,13) 177.3698 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,14) 60.6986 calculate D2E/DX2 analytically ! ! D7 D(2,1,7,8) -179.6458 calculate D2E/DX2 analytically ! ! D8 D(2,1,7,10) 0.6271 calculate D2E/DX2 analytically ! ! D9 D(11,1,7,8) -0.6146 calculate D2E/DX2 analytically ! ! D10 D(11,1,7,10) 179.6583 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) 119.3798 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) -59.7109 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,4) -119.4882 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,12) 61.4211 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,4) -3.3083 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,12) 177.6009 calculate D2E/DX2 analytically ! ! D17 D(2,3,4,5) -179.6984 calculate D2E/DX2 analytically ! ! D18 D(2,3,4,6) 0.513 calculate D2E/DX2 analytically ! ! D19 D(12,3,4,5) -0.6397 calculate D2E/DX2 analytically ! ! D20 D(12,3,4,6) 179.5717 calculate D2E/DX2 analytically ! ! D21 D(1,7,8,9) 0.5029 calculate D2E/DX2 analytically ! ! D22 D(10,7,8,9) -179.7427 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 0.007173 0.024139 0.005731 2 6 0 0.004340 0.006676 1.512394 3 6 0 1.393591 0.002555 2.095789 4 6 0 1.888708 0.941294 2.893654 5 1 0 2.899915 0.884622 3.278529 6 1 0 1.297659 1.800800 3.194046 7 6 0 -0.505581 -0.946634 -0.744265 8 8 0 -0.532467 -1.001449 -2.108544 9 1 0 -0.106608 -0.215167 -2.472403 10 1 0 -0.976427 -1.825473 -0.318850 11 1 0 0.473784 0.882391 -0.474559 12 1 0 2.019515 -0.840483 1.811300 13 1 0 -0.534812 -0.883963 1.855121 14 1 0 -0.541902 0.873365 1.900780 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506767 0.000000 3 C 2.508180 1.506780 0.000000 4 C 3.566714 2.516393 1.327766 0.000000 5 H 4.451921 3.503481 2.108537 1.083458 0.000000 6 H 3.871334 2.778401 2.109279 1.085507 1.847633 7 C 1.329591 2.502265 3.545945 4.746720 5.579765 8 O 2.411058 3.796797 4.732245 5.887132 6.660261 9 H 2.492260 3.992509 4.813147 5.840655 6.581940 10 H 2.119879 2.769860 3.845666 5.117048 5.942371 11 H 1.088578 2.221540 2.868248 3.653811 4.468981 12 H 2.838516 2.206344 1.087855 2.088859 2.429785 13 H 2.130409 1.096076 2.136018 3.206799 4.117199 14 H 2.147995 1.095616 2.131308 2.626457 3.707348 6 7 8 9 10 6 H 0.000000 7 C 5.129363 0.000000 8 O 6.270520 1.365644 0.000000 9 H 6.176142 1.918511 0.965396 0.000000 10 H 5.537306 1.083988 2.019683 2.826210 0.000000 11 H 3.870518 2.092184 2.689108 2.352205 3.075693 12 H 3.067481 3.594203 4.680139 4.823021 3.805708 13 H 3.515483 2.600306 3.965407 4.399785 2.409899 14 H 2.432418 3.210916 4.426025 4.527595 3.521264 11 12 13 14 11 H 0.000000 12 H 3.253111 0.000000 13 H 3.092682 2.555073 0.000000 14 H 2.583397 3.083203 1.757935 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 -0.584577 -0.060878 -0.378458 2 6 0 0.696602 0.713416 -0.207007 3 6 0 1.777648 -0.093703 0.464026 4 6 0 2.953884 -0.390945 -0.075489 5 1 0 3.690399 -0.980979 0.456758 6 1 0 3.224429 -0.051030 -1.070269 7 6 0 -1.737082 0.285291 0.186973 8 8 0 -2.931101 -0.369140 0.081980 9 1 0 -2.823348 -1.151930 -0.472655 10 1 0 -1.839354 1.165657 0.811093 11 1 0 -0.537263 -0.959006 -0.991752 12 1 0 1.540370 -0.458697 1.460974 13 1 0 0.491361 1.609952 0.389216 14 1 0 1.063369 1.060073 -1.179471 --------------------------------------------------------------------- Rotational constants (GHZ): 15.7118966 1.3373126 1.3109560 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 211.3009844239 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= 4.17D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316747/Gau-299054.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) = -270.612240163 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 0.54591096D+02 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=262211184. 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= 9.30D+01 5.39D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 9.56D-15 2.22D-09 XBig12= 1.40D+01 6.54D-01. 42 vectors produced by pass 2 Test12= 9.56D-15 2.22D-09 XBig12= 2.35D-01 5.58D-02. 42 vectors produced by pass 3 Test12= 9.56D-15 2.22D-09 XBig12= 6.81D-04 4.80D-03. 42 vectors produced by pass 4 Test12= 9.56D-15 2.22D-09 XBig12= 1.24D-06 1.15D-04. 26 vectors produced by pass 5 Test12= 9.56D-15 2.22D-09 XBig12= 1.45D-09 4.25D-06. 7 vectors produced by pass 6 Test12= 9.56D-15 2.22D-09 XBig12= 1.47D-12 1.80D-07. 3 vectors produced by pass 7 Test12= 9.56D-15 2.22D-09 XBig12= 1.79D-15 9.37D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 246 with 45 vectors. Isotropic polarizability for W= 0.000000 69.48 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 -- -19.15941 -10.22874 -10.18161 -10.17667 -10.16765 Alpha occ. eigenvalues -- -10.16411 -1.06593 -0.81510 -0.76010 -0.68308 Alpha occ. eigenvalues -- -0.61598 -0.56073 -0.51857 -0.47963 -0.45975 Alpha occ. eigenvalues -- -0.43694 -0.39680 -0.39462 -0.38201 -0.36445 Alpha occ. eigenvalues -- -0.35441 -0.26971 -0.23534 Alpha virt. eigenvalues -- -0.01122 0.00040 0.01146 0.02071 0.02905 Alpha virt. eigenvalues -- 0.03114 0.04232 0.05832 0.06333 0.06546 Alpha virt. eigenvalues -- 0.07815 0.08629 0.09531 0.10166 0.10454 Alpha virt. eigenvalues -- 0.12259 0.13742 0.14241 0.14771 0.16851 Alpha virt. eigenvalues -- 0.17703 0.17962 0.18549 0.19544 0.19697 Alpha virt. eigenvalues -- 0.20780 0.21981 0.22160 0.23183 0.24336 Alpha virt. eigenvalues -- 0.24459 0.25961 0.28474 0.29407 0.31335 Alpha virt. eigenvalues -- 0.32399 0.34022 0.35930 0.40767 0.42275 Alpha virt. eigenvalues -- 0.44445 0.46483 0.47988 0.50467 0.51805 Alpha virt. eigenvalues -- 0.52836 0.53388 0.54408 0.56364 0.57755 Alpha virt. eigenvalues -- 0.58028 0.58745 0.61100 0.61520 0.63158 Alpha virt. eigenvalues -- 0.65858 0.66620 0.68722 0.70320 0.71037 Alpha virt. eigenvalues -- 0.72465 0.73328 0.75449 0.76236 0.77209 Alpha virt. eigenvalues -- 0.78461 0.79870 0.80984 0.82894 0.84672 Alpha virt. eigenvalues -- 0.86427 0.89853 0.96963 0.98738 1.00790 Alpha virt. eigenvalues -- 1.02184 1.04629 1.07669 1.08585 1.12326 Alpha virt. eigenvalues -- 1.13251 1.16223 1.20347 1.23825 1.27035 Alpha virt. eigenvalues -- 1.29990 1.33814 1.34347 1.36284 1.39345 Alpha virt. eigenvalues -- 1.39823 1.41863 1.44131 1.47101 1.49894 Alpha virt. eigenvalues -- 1.52665 1.61987 1.68449 1.71228 1.72884 Alpha virt. eigenvalues -- 1.74267 1.76774 1.78221 1.79474 1.87913 Alpha virt. eigenvalues -- 1.90155 2.01646 2.06663 2.07105 2.09966 Alpha virt. eigenvalues -- 2.14543 2.15972 2.16186 2.21036 2.26399 Alpha virt. eigenvalues -- 2.29223 2.34000 2.36300 2.39656 2.41741 Alpha virt. eigenvalues -- 2.46744 2.51090 2.54944 2.60768 2.65010 Alpha virt. eigenvalues -- 2.69761 2.72294 2.74885 2.77227 2.83663 Alpha virt. eigenvalues -- 2.84614 2.86328 2.91728 2.91941 2.94458 Alpha virt. eigenvalues -- 2.98762 3.00974 3.10115 3.12130 3.13760 Alpha virt. eigenvalues -- 3.17599 3.18899 3.23446 3.28434 3.29796 Alpha virt. eigenvalues -- 3.31609 3.34005 3.39827 3.42034 3.42845 Alpha virt. eigenvalues -- 3.45116 3.50298 3.53061 3.54788 3.59576 Alpha virt. eigenvalues -- 3.61169 3.62882 3.65680 3.68275 3.70509 Alpha virt. eigenvalues -- 3.70693 3.77537 3.80739 3.87432 3.90472 Alpha virt. eigenvalues -- 3.91579 4.06310 4.15831 4.31212 4.41710 Alpha virt. eigenvalues -- 4.45545 4.80772 4.91403 4.98455 5.46511 Alpha virt. eigenvalues -- 5.87653 6.82394 6.92790 6.99939 7.23209 Alpha virt. eigenvalues -- 7.28404 23.76212 23.78917 23.98614 24.15655 Alpha virt. eigenvalues -- 24.19245 49.93221 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.045033 0.075056 0.039580 0.012164 -0.000457 -0.002944 2 C 0.075056 5.217366 0.227504 -0.001566 0.013157 0.006816 3 C 0.039580 0.227504 4.881697 0.559505 -0.024720 -0.054336 4 C 0.012164 -0.001566 0.559505 4.974402 0.390713 0.408450 5 H -0.000457 0.013157 -0.024720 0.390713 0.582170 -0.041373 6 H -0.002944 0.006816 -0.054336 0.408450 -0.041373 0.584724 7 C 0.677478 -0.062336 0.004446 -0.003949 -0.000094 0.000221 8 O -0.119471 0.003406 -0.002849 -0.001748 -0.000001 0.000000 9 H -0.004644 0.021080 -0.001221 -0.000047 0.000000 -0.000002 10 H -0.045555 0.007353 -0.001784 0.000985 -0.000000 -0.000004 11 H 0.385536 -0.034284 0.005645 0.008493 -0.000046 0.000033 12 H 0.006581 -0.040442 0.379460 -0.029482 -0.010395 0.007853 13 H -0.089984 0.439904 -0.041049 0.012579 -0.000444 0.000061 14 H -0.034881 0.430478 -0.094048 0.006305 -0.000184 0.005553 7 8 9 10 11 12 1 C 0.677478 -0.119471 -0.004644 -0.045555 0.385536 0.006581 2 C -0.062336 0.003406 0.021080 0.007353 -0.034284 -0.040442 3 C 0.004446 -0.002849 -0.001221 -0.001784 0.005645 0.379460 4 C -0.003949 -0.001748 -0.000047 0.000985 0.008493 -0.029482 5 H -0.000094 -0.000001 0.000000 -0.000000 -0.000046 -0.010395 6 H 0.000221 0.000000 -0.000002 -0.000004 0.000033 0.007853 7 C 4.789302 0.296224 -0.031035 0.413184 -0.048648 0.003517 8 O 0.296224 8.018694 0.266652 -0.065571 -0.010175 -0.000205 9 H -0.031035 0.266652 0.462298 0.009544 0.009110 -0.000000 10 H 0.413184 -0.065571 0.009544 0.577496 0.007329 0.000070 11 H -0.048648 -0.010175 0.009110 0.007329 0.610595 0.000138 12 H 0.003517 -0.000205 -0.000000 0.000070 0.000138 0.596560 13 H -0.007775 -0.000262 0.000082 0.006379 0.007818 -0.003260 14 H 0.005963 -0.000115 -0.000040 -0.000018 -0.003110 0.007436 13 14 1 C -0.089984 -0.034881 2 C 0.439904 0.430478 3 C -0.041049 -0.094048 4 C 0.012579 0.006305 5 H -0.000444 -0.000184 6 H 0.000061 0.005553 7 C -0.007775 0.005963 8 O -0.000262 -0.000115 9 H 0.000082 -0.000040 10 H 0.006379 -0.000018 11 H 0.007818 -0.003110 12 H -0.003260 0.007436 13 H 0.609622 -0.035653 14 H -0.035653 0.610774 Mulliken charges: 1 1 C 0.056509 2 C -0.303493 3 C 0.122168 4 C -0.336802 5 H 0.091673 6 H 0.084947 7 C -0.036497 8 O -0.384579 9 H 0.268223 10 H 0.090595 11 H 0.061567 12 H 0.082169 13 H 0.101981 14 H 0.101538 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.118076 2 C -0.099974 3 C 0.204337 4 C -0.160181 7 C 0.054098 8 O -0.116356 APT charges: 1 1 C -0.216719 2 C 0.141499 3 C 0.050689 4 C -0.137268 5 H 0.027344 6 H 0.028330 7 C 0.584758 8 O -0.722858 9 H 0.254489 10 H 0.043034 11 H 0.013192 12 H 0.012285 13 H -0.032543 14 H -0.046231 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.203528 2 C 0.062726 3 C 0.062974 4 C -0.081595 7 C 0.627792 8 O -0.468369 Electronic spatial extent (au): = 893.2714 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.4600 Y= -0.5146 Z= -0.6188 Tot= 0.9270 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.1102 YY= -35.7928 ZZ= -36.9145 XY= 1.6387 XZ= 1.2593 YZ= 1.8565 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8377 YY= 2.4797 ZZ= 1.3580 XY= 1.6387 XZ= 1.2593 YZ= 1.8565 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.8675 YYY= -2.5893 ZZZ= 0.1567 XYY= -13.7269 XXY= -11.9736 XXZ= -8.5347 XZZ= -3.1950 YZZ= -1.2062 YYZ= -0.1922 XYZ= -8.4549 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1065.7285 YYYY= -104.8111 ZZZZ= -85.7542 XXXY= 6.5642 XXXZ= 14.4494 YYYX= 15.9303 YYYZ= 4.9011 ZZZX= -2.1415 ZZZY= 0.5021 XXYY= -168.9247 XXZZ= -176.2582 YYZZ= -30.6771 XXYZ= 6.6448 YYXZ= 4.3001 ZZXY= 2.3533 N-N= 2.113009844239D+02 E-N=-1.053028135695D+03 KE= 2.694709023011D+02 Exact polarizability: 98.024 -4.080 55.505 -7.440 2.387 54.917 Approx polarizability: 128.715 -8.192 79.709 -17.930 5.823 82.389 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 --- -1.8616 -0.0006 -0.0005 -0.0003 3.4424 10.9228 Low frequencies --- 80.2670 95.5826 201.9945 Diagonal vibrational polarizability: 12.9818609 10.4632063 17.3435097 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 -- 80.2639 95.5815 201.9943 Red. masses -- 3.3956 2.6085 1.8317 Frc consts -- 0.0129 0.0140 0.0440 IR Inten -- 0.2638 1.0573 9.5838 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.16 0.11 0.04 -0.06 0.19 0.01 0.08 0.02 2 6 -0.02 -0.17 0.04 -0.00 0.04 0.13 0.02 0.06 0.02 3 6 0.07 -0.12 -0.05 0.09 0.10 0.06 -0.06 -0.10 -0.05 4 6 0.17 0.22 -0.02 -0.06 -0.09 -0.16 -0.01 -0.01 0.01 5 1 0.26 0.28 -0.07 0.02 -0.06 -0.24 -0.09 -0.15 -0.04 6 1 0.17 0.45 0.06 -0.26 -0.27 -0.28 0.12 0.22 0.13 7 6 -0.05 0.04 -0.04 -0.05 0.04 -0.06 -0.04 0.12 -0.11 8 8 -0.11 0.14 -0.04 -0.02 -0.02 -0.12 0.06 -0.09 0.05 9 1 -0.15 0.05 0.08 0.10 -0.12 0.06 0.23 -0.32 0.41 10 1 -0.02 0.14 -0.19 -0.17 0.17 -0.26 -0.17 0.28 -0.36 11 1 -0.06 -0.25 0.25 0.15 -0.18 0.38 0.08 -0.07 0.25 12 1 0.08 -0.33 -0.12 0.28 0.28 0.17 -0.18 -0.33 -0.16 13 1 0.01 -0.17 0.05 -0.03 0.03 0.12 0.07 0.02 0.10 14 1 -0.09 -0.15 0.02 -0.08 0.04 0.10 0.04 0.10 0.05 4 5 6 A A A Frequencies -- 287.0314 374.3572 399.6834 Red. masses -- 2.9886 2.2553 2.2147 Frc consts -- 0.1451 0.1862 0.2084 IR Inten -- 9.9424 16.7100 5.4237 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.14 0.19 0.10 -0.12 0.14 -0.02 0.06 -0.01 2 6 0.05 0.00 -0.12 -0.03 0.06 -0.06 0.04 -0.13 -0.03 3 6 0.04 -0.02 -0.10 -0.13 0.01 -0.06 -0.06 -0.09 0.15 4 6 0.11 -0.05 0.04 -0.11 0.02 0.01 -0.12 0.10 -0.06 5 1 0.03 -0.02 0.18 -0.24 -0.20 -0.07 0.15 0.25 -0.28 6 1 0.25 -0.11 0.06 0.04 0.26 0.13 -0.48 0.18 -0.13 7 6 -0.12 0.06 0.16 0.10 -0.03 0.06 0.03 0.08 0.04 8 8 -0.02 -0.10 -0.11 0.09 0.04 -0.03 0.10 -0.02 -0.04 9 1 0.18 0.08 -0.33 -0.02 0.31 -0.43 0.24 -0.01 -0.02 10 1 -0.30 -0.01 0.24 0.11 0.02 -0.02 -0.01 0.04 0.08 11 1 -0.19 0.14 0.18 0.16 -0.23 0.30 -0.14 0.06 -0.03 12 1 -0.02 0.02 -0.10 -0.32 -0.22 -0.19 0.03 -0.02 0.19 13 1 0.29 0.16 -0.28 -0.07 0.10 -0.12 0.12 0.06 -0.28 14 1 -0.06 -0.27 -0.25 -0.09 -0.01 -0.10 0.19 -0.43 -0.07 7 8 9 A A A Frequencies -- 436.9775 535.6735 677.7852 Red. masses -- 1.4807 2.0451 1.7201 Frc consts -- 0.1666 0.3457 0.4656 IR Inten -- 62.0642 6.5299 6.6833 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.03 -0.07 -0.04 -0.01 0.08 0.05 0.04 2 6 -0.02 0.01 -0.02 -0.14 -0.08 0.03 0.07 0.05 -0.01 3 6 -0.03 0.02 -0.03 -0.04 -0.01 -0.09 -0.10 -0.13 -0.08 4 6 -0.02 0.00 0.01 0.02 -0.00 0.02 -0.04 0.03 0.02 5 1 -0.07 -0.05 0.02 0.05 0.29 0.30 0.22 0.59 0.27 6 1 0.04 0.03 0.03 0.06 -0.32 -0.08 -0.21 -0.31 -0.15 7 6 0.05 -0.06 0.10 0.03 0.11 0.04 0.02 -0.07 -0.00 8 8 -0.00 0.07 -0.11 0.15 -0.00 -0.03 -0.05 0.01 0.00 9 1 0.25 -0.50 0.75 0.33 0.07 -0.09 -0.16 -0.03 0.04 10 1 0.06 -0.09 0.15 0.05 0.11 0.03 -0.02 -0.03 -0.07 11 1 -0.04 0.09 -0.14 -0.22 -0.05 -0.00 0.26 -0.01 0.14 12 1 -0.07 -0.02 -0.05 0.09 0.23 0.03 0.00 0.26 0.08 13 1 -0.02 0.02 -0.04 -0.21 -0.29 0.32 0.26 -0.01 0.15 14 1 -0.06 -0.01 -0.04 -0.23 0.28 0.13 0.06 0.12 0.01 10 11 12 A A A Frequencies -- 825.5084 895.2758 934.8719 Red. masses -- 1.7052 1.5837 2.0542 Frc consts -- 0.6846 0.7479 1.0578 IR Inten -- 11.0941 3.4053 4.2345 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.06 -0.14 0.02 -0.07 0.06 -0.02 -0.04 0.03 2 6 0.01 0.02 -0.05 0.13 -0.01 -0.13 -0.15 0.16 -0.06 3 6 0.03 -0.01 0.04 0.01 0.03 0.02 0.05 -0.09 0.07 4 6 0.02 -0.01 0.01 -0.02 -0.00 0.04 0.09 -0.12 0.03 5 1 0.09 -0.05 -0.13 0.13 -0.08 -0.24 0.61 0.28 -0.25 6 1 -0.09 0.06 0.00 -0.31 0.14 0.01 -0.28 0.27 0.05 7 6 0.02 -0.06 0.15 -0.02 0.06 -0.00 -0.01 -0.01 -0.01 8 8 -0.02 0.01 -0.04 -0.04 -0.02 0.00 0.04 0.02 0.00 9 1 0.05 0.01 -0.02 0.05 -0.01 -0.01 0.02 0.02 -0.00 10 1 -0.10 0.19 -0.22 -0.05 -0.01 0.10 0.04 0.02 -0.06 11 1 0.05 -0.49 0.66 -0.28 0.08 -0.19 0.04 0.09 -0.15 12 1 -0.02 -0.00 0.03 -0.28 0.14 -0.01 -0.08 -0.01 0.07 13 1 -0.12 -0.11 0.09 -0.05 -0.35 0.33 -0.17 0.22 -0.16 14 1 0.13 0.25 0.08 0.05 0.53 0.04 -0.25 0.05 -0.14 13 14 15 A A A Frequencies -- 947.4206 962.2273 1027.1228 Red. masses -- 1.3934 1.1409 1.1121 Frc consts -- 0.7369 0.6224 0.6913 IR Inten -- 49.0405 53.7819 6.8365 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.01 -0.01 0.00 -0.01 0.01 0.03 0.00 2 6 0.04 -0.03 0.01 -0.01 0.01 -0.01 -0.02 -0.02 -0.00 3 6 0.01 0.06 0.01 -0.00 -0.01 0.00 -0.03 -0.06 -0.04 4 6 -0.09 -0.12 -0.07 0.01 0.00 0.01 0.01 0.01 0.02 5 1 0.14 0.51 0.32 0.03 -0.02 -0.05 -0.10 -0.33 -0.20 6 1 0.35 0.59 0.29 -0.06 -0.03 -0.02 0.10 0.39 0.17 7 6 -0.00 0.01 -0.00 -0.03 0.06 -0.08 0.00 -0.02 -0.01 8 8 -0.01 -0.01 -0.00 0.00 -0.00 0.00 0.01 0.01 0.00 9 1 0.01 -0.01 0.00 0.03 -0.06 0.09 -0.05 -0.01 0.01 10 1 0.00 -0.04 0.07 0.19 -0.46 0.69 -0.00 -0.01 -0.02 11 1 -0.02 -0.05 0.05 0.11 -0.27 0.40 0.08 0.02 0.02 12 1 0.03 0.05 0.00 -0.01 0.00 0.00 0.25 0.68 0.29 13 1 0.01 -0.06 0.04 -0.03 0.02 -0.03 0.07 -0.05 0.07 14 1 0.06 0.01 0.03 -0.01 0.03 -0.00 -0.12 -0.04 -0.04 16 17 18 A A A Frequencies -- 1061.9360 1125.5537 1130.7548 Red. masses -- 2.2580 3.3102 1.6424 Frc consts -- 1.5003 2.4708 1.2373 IR Inten -- 48.4491 225.0059 17.6417 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.19 0.04 -0.18 -0.05 0.02 -0.06 -0.06 -0.07 2 6 -0.09 -0.19 -0.02 0.11 0.07 0.04 0.06 -0.01 0.13 3 6 0.03 0.11 -0.01 -0.01 0.02 -0.03 -0.02 0.08 -0.10 4 6 0.00 -0.04 0.04 -0.01 0.00 0.01 0.01 -0.03 0.06 5 1 0.17 -0.00 -0.16 0.01 0.02 -0.00 0.21 0.01 -0.18 6 1 -0.25 0.07 0.00 -0.06 0.01 -0.00 -0.31 0.10 0.01 7 6 0.01 -0.08 -0.05 -0.17 -0.17 -0.07 -0.00 0.03 0.02 8 8 0.05 0.03 0.01 0.24 0.11 0.01 -0.03 -0.01 0.00 9 1 -0.38 -0.06 0.06 -0.47 -0.04 0.11 0.37 0.08 -0.06 10 1 -0.14 -0.09 -0.05 -0.33 -0.21 -0.04 0.25 0.10 -0.05 11 1 0.25 0.13 0.15 -0.44 -0.10 0.06 0.21 -0.07 -0.04 12 1 -0.38 -0.13 -0.19 -0.08 0.04 -0.04 -0.35 0.15 -0.16 13 1 0.07 -0.26 0.16 0.40 0.11 0.07 0.46 0.13 0.05 14 1 -0.42 -0.03 -0.09 0.18 0.00 0.04 -0.15 -0.26 -0.04 19 20 21 A A A Frequencies -- 1220.1533 1275.6458 1316.1212 Red. masses -- 1.4268 1.2733 1.3257 Frc consts -- 1.2516 1.2208 1.3529 IR Inten -- 1.4651 27.1889 2.6687 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.01 0.01 0.01 0.03 -0.00 -0.02 0.01 2 6 -0.02 0.00 -0.10 -0.01 -0.04 -0.01 -0.10 0.00 -0.05 3 6 0.04 -0.02 0.10 -0.03 0.03 -0.05 0.01 0.05 -0.05 4 6 -0.03 0.03 -0.03 0.03 -0.02 0.02 -0.03 -0.02 0.07 5 1 -0.17 -0.02 0.12 0.12 -0.01 -0.10 0.05 -0.04 -0.06 6 1 0.15 -0.05 -0.00 -0.04 0.02 0.01 -0.22 0.11 0.06 7 6 -0.08 -0.05 -0.01 -0.10 -0.04 -0.00 0.04 0.04 0.01 8 8 0.02 0.03 0.01 0.02 0.04 0.02 -0.01 -0.02 -0.02 9 1 0.41 0.11 -0.04 0.33 0.10 -0.02 -0.23 -0.07 0.02 10 1 0.24 0.01 -0.04 -0.10 -0.04 0.01 0.06 0.03 0.03 11 1 0.51 0.08 -0.07 0.43 0.11 -0.09 0.01 0.00 -0.01 12 1 0.11 -0.14 0.07 -0.01 0.06 -0.04 0.54 -0.25 -0.03 13 1 0.43 -0.11 0.23 -0.39 -0.05 -0.13 0.49 -0.01 0.17 14 1 -0.23 0.18 -0.11 0.62 -0.01 0.24 0.43 0.01 0.15 22 23 24 A A A Frequencies -- 1330.6568 1338.1562 1401.2843 Red. masses -- 1.3154 1.3013 1.2847 Frc consts -- 1.3722 1.3729 1.4863 IR Inten -- 2.8969 8.8577 17.4799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.00 -0.01 0.08 0.07 -0.10 -0.00 0.03 2 6 0.09 -0.00 0.02 -0.03 -0.01 -0.00 0.06 -0.01 0.00 3 6 0.02 0.00 -0.07 -0.01 0.01 0.00 -0.00 -0.01 -0.01 4 6 -0.05 -0.01 0.08 0.02 -0.00 -0.01 0.00 0.00 0.00 5 1 -0.06 0.02 0.09 0.04 -0.01 -0.05 -0.01 0.01 0.02 6 1 -0.38 0.13 0.04 0.08 -0.02 -0.00 -0.03 0.01 -0.00 7 6 -0.03 -0.05 -0.02 0.01 -0.09 -0.06 -0.03 0.05 0.04 8 8 -0.00 0.02 0.01 -0.02 -0.00 0.00 0.04 -0.04 -0.04 9 1 0.24 0.07 -0.02 0.22 0.04 -0.03 -0.54 -0.16 0.04 10 1 0.07 -0.02 -0.06 0.72 0.05 -0.16 0.60 0.19 -0.05 11 1 -0.12 -0.00 0.04 -0.52 0.00 0.15 0.39 0.09 -0.05 12 1 0.59 -0.26 -0.04 -0.11 0.06 0.00 0.01 0.01 -0.00 13 1 -0.34 -0.00 -0.13 0.03 0.00 0.02 -0.27 -0.00 -0.12 14 1 -0.37 0.05 -0.14 0.22 -0.00 0.09 -0.01 0.09 0.01 25 26 27 A A A Frequencies -- 1454.1739 1474.8829 1693.9680 Red. masses -- 1.1837 1.1026 4.5134 Frc consts -- 1.4748 1.4131 7.6308 IR Inten -- 2.6881 7.7268 3.5889 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.00 0.00 0.01 -0.00 0.00 0.10 -0.01 -0.04 2 6 -0.05 -0.02 0.01 -0.00 -0.08 0.02 -0.07 0.02 0.01 3 6 0.10 -0.04 -0.01 -0.03 0.01 0.00 0.36 -0.12 -0.11 4 6 0.03 0.00 -0.03 -0.01 0.00 0.01 -0.32 0.09 0.14 5 1 -0.42 -0.05 0.51 0.13 0.00 -0.17 0.08 0.16 -0.41 6 1 -0.50 0.27 -0.06 0.17 -0.07 0.03 0.35 -0.28 0.24 7 6 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.12 0.02 0.04 8 8 -0.00 0.00 0.00 -0.00 0.00 0.00 0.02 0.00 -0.00 9 1 0.00 0.00 0.00 0.02 0.01 -0.00 -0.07 -0.02 0.01 10 1 -0.01 -0.00 0.00 -0.04 -0.00 -0.01 0.14 0.09 0.02 11 1 -0.01 0.00 -0.00 -0.01 0.00 -0.01 -0.08 -0.06 -0.01 12 1 -0.25 0.14 -0.03 0.07 -0.01 0.02 -0.27 0.22 -0.18 13 1 0.07 0.15 -0.19 0.24 0.35 -0.51 -0.06 0.06 -0.05 14 1 0.12 0.19 0.13 -0.13 0.63 0.21 0.10 -0.08 0.03 28 29 30 A A A Frequencies -- 1717.2122 3002.8716 3035.8801 Red. masses -- 5.1521 1.0579 1.1021 Frc consts -- 8.9513 5.6206 5.9846 IR Inten -- 158.8463 24.1843 16.7441 Atom AN X Y Z X Y Z X Y Z 1 6 -0.38 0.05 0.14 0.00 -0.00 -0.00 0.00 0.01 0.00 2 6 0.03 0.01 -0.01 0.01 0.06 -0.02 0.03 -0.03 -0.08 3 6 0.13 -0.04 -0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.01 4 6 -0.10 0.03 0.04 -0.00 -0.00 0.00 -0.00 -0.00 0.00 5 1 0.01 0.05 -0.13 0.00 -0.00 0.01 0.00 -0.00 0.00 6 1 0.10 -0.08 0.08 0.00 0.01 -0.01 -0.00 0.00 -0.01 7 6 0.39 -0.05 -0.14 -0.00 -0.00 -0.00 0.00 0.00 0.00 8 8 -0.06 -0.00 0.01 0.00 0.00 -0.00 -0.00 0.00 -0.00 9 1 0.20 0.05 -0.02 -0.00 -0.00 0.00 -0.00 0.00 0.00 10 1 -0.44 -0.28 -0.07 0.00 0.01 0.01 -0.00 -0.01 -0.00 11 1 0.35 0.22 0.05 0.00 0.01 0.01 0.01 -0.07 -0.05 12 1 -0.11 0.08 -0.07 0.00 0.01 -0.02 0.02 0.03 -0.08 13 1 -0.17 -0.02 -0.04 0.14 -0.57 -0.39 -0.13 0.58 0.38 14 1 0.19 0.05 0.07 -0.24 -0.21 0.63 -0.23 -0.22 0.62 31 32 33 A A A Frequencies -- 3116.3537 3120.8637 3127.4849 Red. masses -- 1.0889 1.0649 1.0842 Frc consts -- 6.2306 6.1111 6.2482 IR Inten -- 21.8879 17.7829 3.6755 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.07 -0.05 -0.00 0.00 0.00 -0.00 0.00 0.00 2 6 0.00 -0.00 -0.01 0.00 -0.00 -0.01 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 0.01 0.02 -0.05 0.02 0.02 -0.06 4 6 0.00 -0.00 0.00 0.04 -0.01 -0.02 -0.04 0.00 0.03 5 1 -0.01 0.01 -0.01 -0.35 0.28 -0.26 0.21 -0.17 0.16 6 1 -0.00 -0.00 0.00 -0.13 -0.18 0.51 0.14 0.19 -0.54 7 6 -0.01 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 8 0.00 0.00 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 9 1 0.01 0.01 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 10 1 0.01 -0.03 -0.02 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 11 1 -0.05 0.82 0.56 0.00 -0.04 -0.03 0.00 -0.03 -0.02 12 1 -0.01 -0.02 0.04 -0.14 -0.22 0.59 -0.16 -0.25 0.67 13 1 -0.01 0.06 0.04 -0.01 0.02 0.01 -0.01 0.03 0.02 14 1 -0.02 -0.02 0.04 -0.02 -0.02 0.05 -0.01 -0.01 0.04 34 35 36 A A A Frequencies -- 3179.0013 3206.7153 3802.8471 Red. masses -- 1.0914 1.1151 1.0654 Frc consts -- 6.4987 6.7561 9.0775 IR Inten -- 9.8788 15.2458 41.7267 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 3 6 0.00 0.00 -0.00 0.00 0.00 -0.01 0.00 0.00 -0.00 4 6 0.00 -0.00 0.00 -0.03 0.05 -0.08 0.00 -0.00 0.00 5 1 -0.00 0.00 -0.00 0.54 -0.43 0.39 0.00 -0.00 -0.00 6 1 0.00 0.00 -0.00 -0.15 -0.18 0.54 0.00 0.00 -0.00 7 6 0.01 -0.07 -0.05 0.00 -0.00 -0.00 0.00 -0.00 -0.00 8 8 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.01 -0.05 -0.04 9 1 0.01 -0.02 -0.01 0.00 -0.00 -0.00 -0.09 0.81 0.57 10 1 -0.10 0.81 0.57 -0.00 0.00 0.00 -0.00 0.02 0.01 11 1 -0.00 0.03 0.02 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 12 1 -0.00 -0.00 0.00 -0.03 -0.04 0.12 -0.00 -0.00 0.00 13 1 -0.00 0.01 0.01 -0.00 0.00 0.00 0.00 -0.00 -0.00 14 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 0.00 0.00 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 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 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 8 and mass 15.99491 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 -- 114.864631 1349.528310 1376.660443 X 0.999996 -0.002591 -0.000922 Y 0.002669 0.995108 0.098755 Z 0.000661 -0.098757 0.995111 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.75405 0.06418 0.06292 Rotational constants (GHZ): 15.71190 1.33731 1.31096 Zero-point vibrational energy 309918.3 (Joules/Mol) 74.07225 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 115.48 137.52 290.62 412.97 538.62 (Kelvin) 575.06 628.71 770.71 975.18 1187.72 1288.10 1345.07 1363.13 1384.43 1477.80 1527.89 1619.42 1626.90 1755.53 1835.37 1893.60 1914.52 1925.31 2016.14 2092.23 2122.03 2437.24 2470.69 4320.46 4367.95 4483.74 4490.23 4499.75 4573.87 4613.75 5471.45 Zero-point correction= 0.118042 (Hartree/Particle) Thermal correction to Energy= 0.125074 Thermal correction to Enthalpy= 0.126018 Thermal correction to Gibbs Free Energy= 0.087057 Sum of electronic and zero-point Energies= -270.494199 Sum of electronic and thermal Energies= -270.487166 Sum of electronic and thermal Enthalpies= -270.486222 Sum of electronic and thermal Free Energies= -270.525184 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 78.485 24.550 82.002 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.200 Rotational 0.889 2.981 26.859 Vibrational 76.708 18.588 15.943 Vibration 1 0.600 1.963 3.884 Vibration 2 0.603 1.952 3.542 Vibration 3 0.639 1.837 2.115 Vibration 4 0.684 1.698 1.491 Vibration 5 0.745 1.525 1.062 Vibration 6 0.766 1.471 0.964 Vibration 7 0.797 1.390 0.836 Vibration 8 0.891 1.171 0.575 Q Log10(Q) Ln(Q) Total Bot 0.905263D-40 -40.043225 -92.202933 Total V=0 0.178695D+15 14.252112 32.816702 Vib (Bot) 0.180723D-52 -52.742987 -121.445216 Vib (Bot) 1 0.256572D+01 0.409210 0.942240 Vib (Bot) 2 0.214894D+01 0.332225 0.764976 Vib (Bot) 3 0.986376D+00 -0.005957 -0.013717 Vib (Bot) 4 0.667318D+00 -0.175667 -0.404488 Vib (Bot) 5 0.484872D+00 -0.314373 -0.723871 Vib (Bot) 6 0.446047D+00 -0.350620 -0.807332 Vib (Bot) 7 0.396556D+00 -0.401696 -0.924938 Vib (Bot) 8 0.296976D+00 -0.527279 -1.214104 Vib (V=0) 0.356739D+02 1.552351 3.574419 Vib (V=0) 1 0.311399D+01 0.493317 1.135904 Vib (V=0) 2 0.270634D+01 0.432383 0.995598 Vib (V=0) 3 0.160587D+01 0.205709 0.473663 Vib (V=0) 4 0.133385D+01 0.125109 0.288073 Vib (V=0) 5 0.119649D+01 0.077910 0.179394 Vib (V=0) 6 0.117004D+01 0.068202 0.157040 Vib (V=0) 7 0.113817D+01 0.056206 0.129419 Vib (V=0) 8 0.108155D+01 0.034045 0.078391 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302914D+08 7.481319 17.226373 Rotational 0.165365D+06 5.218443 12.015909 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003140 0.000001196 0.000038796 2 6 -0.000000409 0.000001749 -0.000011418 3 6 0.000001522 -0.000002652 -0.000003318 4 6 -0.000000652 0.000002960 -0.000003596 5 1 -0.000000378 -0.000000016 -0.000000794 6 1 -0.000000225 -0.000000104 0.000001107 7 6 0.000001788 -0.000006705 0.000026410 8 8 -0.000014248 -0.000018152 -0.000033521 9 1 0.000011282 0.000012728 -0.000002352 10 1 0.000002906 0.000005428 -0.000001978 11 1 0.000003178 0.000007159 -0.000009407 12 1 -0.000001369 -0.000001201 0.000003124 13 1 -0.000000939 -0.000001314 -0.000000979 14 1 0.000000683 -0.000001077 -0.000002073 ------------------------------------------------------------------- Cartesian Forces: Max 0.000038796 RMS 0.000010471 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000036100 RMS 0.000006772 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 --- 0.00270 0.00286 0.00831 0.01486 0.01904 Eigenvalues --- 0.02595 0.03141 0.03801 0.03927 0.04834 Eigenvalues --- 0.04990 0.08371 0.10428 0.10613 0.11124 Eigenvalues --- 0.11681 0.12828 0.13386 0.14711 0.16396 Eigenvalues --- 0.16512 0.18585 0.22013 0.28575 0.30749 Eigenvalues --- 0.32170 0.33583 0.34529 0.34667 0.35226 Eigenvalues --- 0.35663 0.35733 0.40810 0.52234 0.61243 Eigenvalues --- 0.62067 Angle between quadratic step and forces= 78.13 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00048214 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84738 -0.00002 0.00000 -0.00006 -0.00006 2.84731 R2 2.51256 0.00001 0.00000 0.00001 0.00001 2.51258 R3 2.05711 0.00001 0.00000 0.00003 0.00003 2.05715 R4 2.84740 -0.00000 0.00000 0.00000 0.00000 2.84740 R5 2.07128 0.00000 0.00000 -0.00000 -0.00000 2.07128 R6 2.07041 -0.00000 0.00000 -0.00001 -0.00001 2.07041 R7 2.50911 -0.00000 0.00000 -0.00000 -0.00000 2.50911 R8 2.05575 -0.00000 0.00000 -0.00000 -0.00000 2.05574 R9 2.04744 -0.00000 0.00000 -0.00000 -0.00000 2.04744 R10 2.05131 0.00000 0.00000 0.00000 0.00000 2.05131 R11 2.58069 0.00004 0.00000 0.00010 0.00010 2.58079 R12 2.04844 -0.00001 0.00000 -0.00002 -0.00002 2.04842 R13 1.82433 0.00002 0.00000 0.00003 0.00003 1.82437 A1 2.15898 0.00001 0.00000 0.00005 0.00005 2.15903 A2 2.03882 0.00000 0.00000 0.00002 0.00002 2.03884 A3 2.08527 -0.00001 0.00000 -0.00007 -0.00007 2.08520 A4 1.96649 -0.00001 0.00000 -0.00007 -0.00007 1.96642 A5 1.89970 0.00000 0.00000 0.00002 0.00002 1.89972 A6 1.92435 -0.00000 0.00000 -0.00002 -0.00002 1.92433 A7 1.90735 0.00000 0.00000 0.00004 0.00004 1.90739 A8 1.90138 0.00000 0.00000 0.00001 0.00001 1.90139 A9 1.86157 -0.00000 0.00000 0.00002 0.00002 1.86160 A10 2.18283 -0.00000 0.00000 -0.00001 -0.00001 2.18282 A11 2.01680 0.00000 0.00000 0.00001 0.00001 2.01681 A12 2.08345 0.00000 0.00000 0.00001 0.00001 2.08345 A13 2.12293 -0.00000 0.00000 -0.00001 -0.00001 2.12293 A14 2.12123 0.00000 0.00000 0.00001 0.00001 2.12124 A15 2.03901 0.00000 0.00000 -0.00000 -0.00000 2.03901 A16 2.21482 0.00000 0.00000 -0.00001 -0.00001 2.21481 A17 2.13896 -0.00000 0.00000 0.00002 0.00002 2.13898 A18 1.92940 -0.00000 0.00000 -0.00001 -0.00001 1.92939 A19 1.91256 -0.00001 0.00000 -0.00007 -0.00007 1.91249 D1 2.05611 -0.00000 0.00000 -0.00029 -0.00029 2.05582 D2 -0.06240 -0.00000 0.00000 -0.00030 -0.00030 -0.06270 D3 -2.09870 -0.00000 0.00000 -0.00033 -0.00033 -2.09903 D4 -1.06899 0.00000 0.00000 -0.00018 -0.00018 -1.06918 D5 3.09569 0.00000 0.00000 -0.00020 -0.00020 3.09549 D6 1.05939 -0.00000 0.00000 -0.00023 -0.00023 1.05916 D7 -3.13541 0.00000 0.00000 0.00009 0.00009 -3.13532 D8 0.01094 0.00000 0.00000 0.00014 0.00014 0.01109 D9 -0.01073 0.00000 0.00000 -0.00001 -0.00001 -0.01074 D10 3.13563 0.00000 0.00000 0.00004 0.00004 3.13567 D11 2.08357 -0.00000 0.00000 -0.00076 -0.00076 2.08281 D12 -1.04215 -0.00000 0.00000 -0.00068 -0.00068 -1.04283 D13 -2.08546 -0.00000 0.00000 -0.00075 -0.00075 -2.08622 D14 1.07200 -0.00000 0.00000 -0.00067 -0.00067 1.07133 D15 -0.05774 -0.00000 0.00000 -0.00070 -0.00070 -0.05844 D16 3.09972 0.00000 0.00000 -0.00061 -0.00061 3.09911 D17 -3.13633 0.00000 0.00000 0.00011 0.00011 -3.13622 D18 0.00895 0.00000 0.00000 0.00014 0.00014 0.00909 D19 -0.01116 0.00000 0.00000 0.00002 0.00002 -0.01114 D20 3.13412 0.00000 0.00000 0.00005 0.00005 3.13417 D21 0.00878 0.00000 0.00000 0.00041 0.00041 0.00919 D22 -3.13710 0.00000 0.00000 0.00037 0.00037 -3.13674 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001482 0.001800 YES RMS Displacement 0.000482 0.001200 YES Predicted change in Energy=-9.880189D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5068 -DE/DX = 0.0 ! ! R2 R(1,7) 1.3296 -DE/DX = 0.0 ! ! R3 R(1,11) 1.0886 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5068 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0961 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0956 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3278 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0879 -DE/DX = 0.0 ! ! R9 R(4,5) 1.0835 -DE/DX = 0.0 ! ! R10 R(4,6) 1.0855 -DE/DX = 0.0 ! ! R11 R(7,8) 1.3656 -DE/DX = 0.0 ! ! R12 R(7,10) 1.084 -DE/DX = 0.0 ! ! R13 R(8,9) 0.9654 -DE/DX = 0.0 ! ! A1 A(2,1,7) 123.7007 -DE/DX = 0.0 ! ! A2 A(2,1,11) 116.8157 -DE/DX = 0.0 ! ! A3 A(7,1,11) 119.477 -DE/DX = 0.0 ! ! A4 A(1,2,3) 112.6718 -DE/DX = 0.0 ! ! A5 A(1,2,13) 108.8449 -DE/DX = 0.0 ! ! A6 A(1,2,14) 110.2573 -DE/DX = 0.0 ! ! A7 A(3,2,13) 109.2831 -DE/DX = 0.0 ! ! A8 A(3,2,14) 108.941 -DE/DX = 0.0 ! ! A9 A(13,2,14) 106.6603 -DE/DX = 0.0 ! ! A10 A(2,3,4) 125.0671 -DE/DX = 0.0 ! ! A11 A(2,3,12) 115.554 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.3728 -DE/DX = 0.0 ! ! A13 A(3,4,5) 121.635 -DE/DX = 0.0 ! ! A14 A(3,4,6) 121.5378 -DE/DX = 0.0 ! ! A15 A(5,4,6) 116.8269 -DE/DX = 0.0 ! ! A16 A(1,7,8) 126.8996 -DE/DX = 0.0 ! ! A17 A(1,7,10) 122.5534 -DE/DX = 0.0 ! ! A18 A(8,7,10) 110.5465 -DE/DX = 0.0 ! ! A19 A(7,8,9) 109.5816 -DE/DX = 0.0 ! ! D1 D(7,1,2,3) 117.8063 -DE/DX = 0.0 ! ! D2 D(7,1,2,13) -3.5752 -DE/DX = 0.0 ! ! D3 D(7,1,2,14) -120.2464 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) -61.2487 -DE/DX = 0.0 ! ! D5 D(11,1,2,13) 177.3698 -DE/DX = 0.0 ! ! D6 D(11,1,2,14) 60.6986 -DE/DX = 0.0 ! ! D7 D(2,1,7,8) -179.6458 -DE/DX = 0.0 ! ! D8 D(2,1,7,10) 0.6271 -DE/DX = 0.0 ! ! D9 D(11,1,7,8) -0.6146 -DE/DX = 0.0 ! ! D10 D(11,1,7,10) 179.6583 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 119.3798 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) -59.7109 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) -119.4882 -DE/DX = 0.0 ! ! D14 D(13,2,3,12) 61.4211 -DE/DX = 0.0 ! ! D15 D(14,2,3,4) -3.3083 -DE/DX = 0.0 ! ! D16 D(14,2,3,12) 177.6009 -DE/DX = 0.0 ! ! D17 D(2,3,4,5) -179.6984 -DE/DX = 0.0 ! ! D18 D(2,3,4,6) 0.513 -DE/DX = 0.0 ! ! D19 D(12,3,4,5) -0.6397 -DE/DX = 0.0 ! ! D20 D(12,3,4,6) 179.5717 -DE/DX = 0.0 ! ! D21 D(1,7,8,9) 0.5029 -DE/DX = 0.0 ! ! D22 D(10,7,8,9) -179.7427 -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 0.364724D+00 0.927035D+00 0.309226D+01 x 0.130806D+00 0.332476D+00 0.110902D+01 y 0.339440D+00 0.862771D+00 0.287790D+01 z 0.263321D-01 0.669295D-01 0.223253D+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 0.694820D+02 0.102962D+02 0.114560D+02 aniso 0.454563D+02 0.673592D+01 0.749473D+01 xx 0.612386D+02 0.907463D+01 0.100969D+02 yx 0.103886D+02 0.153943D+01 0.171285D+01 yy 0.652703D+02 0.967206D+01 0.107616D+02 zx 0.143736D+02 0.212994D+01 0.236988D+01 zy 0.159319D+02 0.236086D+01 0.262682D+01 zz 0.819370D+02 0.121418D+02 0.135096D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00615578 -0.00553278 0.04809756 6 -1.02171931 -2.66001609 0.22102306 6 0.89567560 -4.50482098 1.23492041 6 0.62607611 -5.85842849 3.33032294 1 2.08023448 -7.15077715 3.96849646 1 -1.06607620 -5.72691540 4.48236434 6 0.22051418 1.26263001 -2.10906635 8 1.13267494 3.65793512 -2.40982577 1 1.62493392 4.33286288 -0.78799072 1 -0.33382718 0.47229617 -3.91577267 1 0.59044567 0.87632629 1.80824211 1 2.62535926 -4.67883968 0.13764688 1 -1.62667297 -3.26902597 -1.66401162 1 -2.70321952 -2.70701199 1.42807165 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.364724D+00 0.927035D+00 0.309226D+01 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.364724D+00 0.927035D+00 0.309226D+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 0.694820D+02 0.102962D+02 0.114560D+02 aniso 0.454563D+02 0.673592D+01 0.749473D+01 xx 0.530839D+02 0.786623D+01 0.875236D+01 yx 0.278149D+01 0.412174D+00 0.458605D+00 yy 0.807030D+02 0.119589D+02 0.133061D+02 zx -0.966778D+00 -0.143262D+00 -0.159400D+00 zy -0.216629D+02 -0.321011D+01 -0.357173D+01 zz 0.746590D+02 0.110633D+02 0.123096D+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 2\\0,1\C,0.0071730047,0.0241392099,0.00573 072\C,0.0043398963,0.0066757722,1.5123937198\C,1.3935912112,0.00255455 69,2.0957889303\C,1.8887078783,0.941294472,2.8936536565\H,2.8999153852 ,0.8846217183,3.2785291074\H,1.2976585058,1.8008001514,3.1940459048\C, 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IT TAKES GREATER CHARACTER TO CARRY OFF GOOD FORTUNE THAN BAD. FRENCH PROVERB. Job cpu time: 0 days 0 hours 15 minutes 50.2 seconds. Elapsed time: 0 days 0 hours 1 minutes 0.1 seconds. File lengths (MBytes): RWF= 62 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 11 21:30:10 2026.