Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/316745/Gau-297555.inp" -scrdir="/scratch/webmo-1704971/316745/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 297556. 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 3 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 O 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 C 5 B5 1 A4 2 D3 0 H 6 B6 5 A5 1 D4 0 H 6 B7 5 A6 1 D5 0 H 6 B8 5 A7 1 D6 0 H 5 B9 1 A8 2 D7 0 H 1 B10 2 A9 3 D8 0 H 3 B11 4 A10 2 D9 0 H 2 B12 1 A11 5 D10 0 H 2 B13 1 A12 5 D11 0 Variables: B1 1.50563 B2 1.51689 B3 1.20394 B4 1.33014 B5 1.49765 B6 1.09458 B7 1.0914 B8 1.09457 B9 1.08898 B10 1.08807 B11 1.11119 B12 1.09251 B13 1.09626 A1 111.08254 A2 124.80269 A3 125.00544 A4 125.22024 A5 110.99643 A6 111.6128 A7 110.99932 A8 118.61745 A9 115.80454 A10 120.58228 A11 111.81021 A12 109.6287 D1 -120.00011 D2 -109.89113 D3 179.28337 D4 -121.24505 D5 -0.48588 D6 120.33438 D7 -1.38613 D8 68.93553 D9 -179.26607 D10 129.24979 D11 8.60866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5056 estimate D2E/DX2 ! ! R2 R(1,5) 1.3301 estimate D2E/DX2 ! ! R3 R(1,11) 1.0881 estimate D2E/DX2 ! ! R4 R(2,3) 1.5169 estimate D2E/DX2 ! ! R5 R(2,13) 1.0925 estimate D2E/DX2 ! ! R6 R(2,14) 1.0963 estimate D2E/DX2 ! ! R7 R(3,4) 1.2039 estimate D2E/DX2 ! ! R8 R(3,12) 1.1112 estimate D2E/DX2 ! ! R9 R(5,6) 1.4977 estimate D2E/DX2 ! ! R10 R(5,10) 1.089 estimate D2E/DX2 ! ! R11 R(6,7) 1.0946 estimate D2E/DX2 ! ! R12 R(6,8) 1.0914 estimate D2E/DX2 ! ! R13 R(6,9) 1.0946 estimate D2E/DX2 ! ! A1 A(2,1,5) 125.0054 estimate D2E/DX2 ! ! A2 A(2,1,11) 115.8045 estimate D2E/DX2 ! ! A3 A(5,1,11) 119.1799 estimate D2E/DX2 ! ! A4 A(1,2,3) 111.0825 estimate D2E/DX2 ! ! A5 A(1,2,13) 111.8102 estimate D2E/DX2 ! ! A6 A(1,2,14) 109.6287 estimate D2E/DX2 ! ! A7 A(3,2,13) 108.1009 estimate D2E/DX2 ! ! A8 A(3,2,14) 107.368 estimate D2E/DX2 ! ! A9 A(13,2,14) 108.7158 estimate D2E/DX2 ! ! A10 A(2,3,4) 124.8027 estimate D2E/DX2 ! ! A11 A(2,3,12) 114.6114 estimate D2E/DX2 ! ! A12 A(4,3,12) 120.5823 estimate D2E/DX2 ! ! A13 A(1,5,6) 125.2202 estimate D2E/DX2 ! ! A14 A(1,5,10) 118.6174 estimate D2E/DX2 ! ! A15 A(6,5,10) 116.1592 estimate D2E/DX2 ! ! A16 A(5,6,7) 110.9964 estimate D2E/DX2 ! ! A17 A(5,6,8) 111.6128 estimate D2E/DX2 ! ! A18 A(5,6,9) 110.9993 estimate D2E/DX2 ! ! A19 A(7,6,8) 108.1754 estimate D2E/DX2 ! ! A20 A(7,6,9) 106.6441 estimate D2E/DX2 ! ! A21 A(8,6,9) 108.2218 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -109.8911 estimate D2E/DX2 ! ! D2 D(5,1,2,13) 129.2498 estimate D2E/DX2 ! ! D3 D(5,1,2,14) 8.6087 estimate D2E/DX2 ! ! D4 D(11,1,2,3) 68.9355 estimate D2E/DX2 ! ! D5 D(11,1,2,13) -51.9236 estimate D2E/DX2 ! ! D6 D(11,1,2,14) -172.5647 estimate D2E/DX2 ! ! D7 D(2,1,5,6) 179.2834 estimate D2E/DX2 ! ! D8 D(2,1,5,10) -1.3861 estimate D2E/DX2 ! ! D9 D(11,1,5,6) 0.4933 estimate D2E/DX2 ! ! D10 D(11,1,5,10) 179.8238 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -120.0001 estimate D2E/DX2 ! ! D12 D(1,2,3,12) 59.3049 estimate D2E/DX2 ! ! D13 D(13,2,3,4) 3.0199 estimate D2E/DX2 ! ! D14 D(13,2,3,12) -177.6751 estimate D2E/DX2 ! ! D15 D(14,2,3,4) 120.1454 estimate D2E/DX2 ! ! D16 D(14,2,3,12) -60.5496 estimate D2E/DX2 ! ! D17 D(1,5,6,7) -121.245 estimate D2E/DX2 ! ! D18 D(1,5,6,8) -0.4859 estimate D2E/DX2 ! ! D19 D(1,5,6,9) 120.3344 estimate D2E/DX2 ! ! D20 D(10,5,6,7) 59.4097 estimate D2E/DX2 ! ! D21 D(10,5,6,8) -179.8311 estimate D2E/DX2 ! ! D22 D(10,5,6,9) -59.0108 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= 66 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 1.505630 3 6 0 1.415351 0.000000 2.051273 4 8 0 1.878704 -0.856137 2.759657 5 6 0 -0.370689 1.024511 -0.763038 6 6 0 -0.358228 1.035049 -2.260600 7 1 0 0.280461 1.838053 -2.641856 8 1 0 0.005269 0.089285 -2.666252 9 1 0 -1.361187 1.215826 -2.659943 10 1 0 -0.724313 1.933896 -0.279457 11 1 0 0.352075 -0.914110 -0.473638 12 1 0 2.032644 0.868701 1.736558 13 1 0 -0.520267 -0.870714 1.911533 14 1 0 -0.492691 0.907431 1.873890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505630 0.000000 3 C 2.492175 1.516886 0.000000 4 O 3.446477 2.415591 1.203941 0.000000 5 C 1.330136 2.516721 3.487105 4.583228 0.000000 6 C 2.511965 3.922262 4.775893 5.812351 1.497651 7 H 3.230557 4.545188 5.166417 6.244147 2.148442 8 H 2.667752 4.172840 4.924565 5.817565 2.153652 9 H 3.225889 4.547863 5.602049 6.645449 2.148474 10 H 2.083909 2.729673 3.708155 4.878134 1.088981 11 H 1.088066 2.208405 2.888135 3.576052 2.089113 12 H 2.811035 2.222524 1.111188 2.011342 3.471061 13 H 2.163973 1.092510 2.127037 2.544521 3.281400 14 H 2.139542 1.096262 2.120264 3.085169 2.642344 6 7 8 9 10 6 C 0.000000 7 H 1.094575 0.000000 8 H 1.091400 1.770456 0.000000 9 H 1.094570 1.755706 1.770971 0.000000 10 H 2.206098 2.568985 3.103493 2.566699 0.000000 11 H 2.738063 3.504383 2.436110 3.500261 3.050812 12 H 4.660602 4.814592 4.909427 5.564873 3.577677 13 H 4.589650 5.358352 4.706793 5.095016 3.564815 14 H 4.138644 4.675016 4.640066 4.626558 2.396702 11 12 13 14 11 H 0.000000 12 H 3.299651 0.000000 13 H 2.540060 3.094113 0.000000 14 H 3.089098 2.529362 1.778757 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 0.504417 0.089154 -0.431799 2 6 0 -0.809665 0.769123 -0.152959 3 6 0 -1.826421 -0.213115 0.396912 4 8 0 -2.881891 -0.471827 -0.121283 5 6 0 1.623381 0.277434 0.262270 6 6 0 2.928867 -0.407537 -0.001323 7 1 0 3.261798 -0.968713 0.877502 8 1 0 2.856595 -1.101149 -0.840865 9 1 0 3.715394 0.320024 -0.225181 10 1 0 1.612809 0.990175 1.085537 11 1 0 0.505467 -0.618724 -1.258112 12 1 0 -1.523424 -0.712130 1.342383 13 1 0 -1.229917 1.224679 -1.052645 14 1 0 -0.667071 1.550103 0.603036 --------------------------------------------------------------------- Rotational constants (GHZ): 14.3134017 1.3633456 1.3303306 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 211.0669409744 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= 2.46D-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) = -270.630378751 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0043 ********************************************************************** 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 -- -19.13119 -10.26713 -10.19075 -10.18713 -10.18521 Alpha occ. eigenvalues -- -10.17691 -1.06131 -0.82569 -0.76389 -0.67952 Alpha occ. eigenvalues -- -0.59076 -0.56707 -0.49405 -0.47295 -0.45230 Alpha occ. eigenvalues -- -0.44258 -0.42518 -0.40931 -0.38546 -0.37940 Alpha occ. eigenvalues -- -0.35821 -0.28230 -0.25640 Alpha virt. eigenvalues -- -0.04724 0.00199 0.00518 0.01638 0.02247 Alpha virt. eigenvalues -- 0.02766 0.04458 0.05620 0.05684 0.06208 Alpha virt. eigenvalues -- 0.06649 0.08069 0.08967 0.09786 0.10058 Alpha virt. eigenvalues -- 0.11160 0.13262 0.13854 0.15319 0.15599 Alpha virt. eigenvalues -- 0.16734 0.17596 0.18773 0.19325 0.20010 Alpha virt. eigenvalues -- 0.20588 0.21231 0.21703 0.23665 0.24191 Alpha virt. eigenvalues -- 0.24756 0.26689 0.28502 0.29507 0.31051 Alpha virt. eigenvalues -- 0.31787 0.33294 0.38816 0.40690 0.41103 Alpha virt. eigenvalues -- 0.41478 0.42953 0.46860 0.46898 0.48983 Alpha virt. eigenvalues -- 0.51359 0.51980 0.52809 0.55597 0.57286 Alpha virt. eigenvalues -- 0.58703 0.58964 0.59727 0.60261 0.62069 Alpha virt. eigenvalues -- 0.64361 0.65182 0.65643 0.67877 0.69842 Alpha virt. eigenvalues -- 0.70673 0.70857 0.73564 0.74571 0.76285 Alpha virt. eigenvalues -- 0.77638 0.79656 0.82609 0.83396 0.84436 Alpha virt. eigenvalues -- 0.90382 0.91935 0.94196 0.99984 1.03747 Alpha virt. eigenvalues -- 1.06631 1.07686 1.09484 1.10977 1.12456 Alpha virt. eigenvalues -- 1.14217 1.15242 1.17807 1.19513 1.23902 Alpha virt. eigenvalues -- 1.28073 1.28768 1.31277 1.34932 1.37366 Alpha virt. eigenvalues -- 1.41304 1.44907 1.45869 1.47475 1.50105 Alpha virt. eigenvalues -- 1.55337 1.55862 1.60406 1.66521 1.68703 Alpha virt. eigenvalues -- 1.71107 1.78201 1.79884 1.84897 1.89343 Alpha virt. eigenvalues -- 1.91842 1.98464 2.03198 2.04832 2.08791 Alpha virt. eigenvalues -- 2.15024 2.19044 2.19546 2.24703 2.26972 Alpha virt. eigenvalues -- 2.30051 2.31596 2.33299 2.34691 2.36521 Alpha virt. eigenvalues -- 2.47071 2.48269 2.50621 2.54143 2.58753 Alpha virt. eigenvalues -- 2.62966 2.66218 2.70655 2.74161 2.78039 Alpha virt. eigenvalues -- 2.79861 2.80492 2.83962 2.88671 2.91959 Alpha virt. eigenvalues -- 2.98312 3.00060 3.12817 3.16565 3.19107 Alpha virt. eigenvalues -- 3.19767 3.21138 3.26443 3.28316 3.31687 Alpha virt. eigenvalues -- 3.32167 3.34382 3.35181 3.39079 3.44368 Alpha virt. eigenvalues -- 3.45279 3.46237 3.49110 3.53749 3.54830 Alpha virt. eigenvalues -- 3.55276 3.61581 3.64371 3.66775 3.72104 Alpha virt. eigenvalues -- 3.73980 3.79728 3.82767 3.86686 3.94736 Alpha virt. eigenvalues -- 4.00204 4.20136 4.25559 4.30282 4.37766 Alpha virt. eigenvalues -- 4.39672 4.47211 4.91075 5.05201 5.18346 Alpha virt. eigenvalues -- 5.97165 6.79017 6.83224 7.01508 7.18753 Alpha virt. eigenvalues -- 7.20883 23.72257 23.93712 23.98855 24.03103 Alpha virt. eigenvalues -- 24.20683 49.94956 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.294619 -0.105188 -0.039893 -0.051697 0.528793 0.071380 2 C -0.105188 5.353760 0.285235 -0.011564 0.104654 -0.101509 3 C -0.039893 0.285235 4.830543 0.438389 0.015560 0.009682 4 O -0.051697 -0.011564 0.438389 8.033121 -0.003183 -0.000584 5 C 0.528793 0.104654 0.015560 -0.003183 4.946005 0.115171 6 C 0.071380 -0.101509 0.009682 -0.000584 0.115171 5.243474 7 H -0.016271 0.003306 0.000347 -0.000003 -0.012141 0.388442 8 H 0.006094 -0.001079 0.001880 -0.000012 -0.084335 0.441735 9 H -0.012273 -0.001271 -0.000639 0.000003 -0.029026 0.406468 10 H -0.048172 -0.015679 0.004842 -0.000065 0.388718 -0.025565 11 H 0.373681 -0.029215 0.012232 0.001440 -0.038376 -0.006717 12 H -0.001238 -0.083021 0.396217 -0.068494 0.016203 0.005633 13 H -0.032756 0.438284 -0.065961 0.002527 0.003256 -0.001832 14 H -0.101708 0.442059 -0.016166 -0.000096 0.003653 0.004671 7 8 9 10 11 12 1 C -0.016271 0.006094 -0.012273 -0.048172 0.373681 -0.001238 2 C 0.003306 -0.001079 -0.001271 -0.015679 -0.029215 -0.083021 3 C 0.000347 0.001880 -0.000639 0.004842 0.012232 0.396217 4 O -0.000003 -0.000012 0.000003 -0.000065 0.001440 -0.068494 5 C -0.012141 -0.084335 -0.029026 0.388718 -0.038376 0.016203 6 C 0.388442 0.441735 0.406468 -0.025565 -0.006717 0.005633 7 H 0.576040 -0.027597 -0.037240 -0.002219 0.000096 -0.000096 8 H -0.027597 0.562412 -0.027443 0.006525 0.006686 -0.000008 9 H -0.037240 -0.027443 0.576403 -0.002673 -0.000104 0.000016 10 H -0.002219 0.006525 -0.002673 0.602985 0.008429 -0.000356 11 H 0.000096 0.006686 -0.000104 0.008429 0.585292 0.000227 12 H -0.000096 -0.000008 0.000016 -0.000356 0.000227 0.641356 13 H -0.000037 -0.000001 0.000094 0.000117 -0.004263 0.006412 14 H -0.000069 0.000061 0.000014 0.006498 0.006840 -0.000182 13 14 1 C -0.032756 -0.101708 2 C 0.438284 0.442059 3 C -0.065961 -0.016166 4 O 0.002527 -0.000096 5 C 0.003256 0.003653 6 C -0.001832 0.004671 7 H -0.000037 -0.000069 8 H -0.000001 0.000061 9 H 0.000094 0.000014 10 H 0.000117 0.006498 11 H -0.004263 0.006840 12 H 0.006412 -0.000182 13 H 0.555845 -0.033737 14 H -0.033737 0.576511 Mulliken charges: 1 1 C 0.134629 2 C -0.278773 3 C 0.127732 4 O -0.339781 5 C 0.045047 6 C -0.550450 7 H 0.127442 8 H 0.115082 9 H 0.127672 10 H 0.076616 11 H 0.083752 12 H 0.087331 13 H 0.132051 14 H 0.111651 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.218381 2 C -0.035071 3 C 0.215063 4 O -0.339781 5 C 0.121663 6 C -0.180255 Electronic spatial extent (au): = 890.2694 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0929 Y= 0.8378 Z= 0.8657 Tot= 3.3193 Quadrupole moment (field-independent basis, Debye-Ang): XX= -46.2601 YY= -37.2589 ZZ= -36.2270 XY= -2.9562 XZ= -1.3189 YZ= 0.9199 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3448 YY= 2.6564 ZZ= 3.6883 XY= -2.9562 XZ= -1.3189 YZ= 0.9199 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 36.8139 YYY= -0.4950 ZZZ= 0.1448 XYY= -2.7717 XXY= 7.3177 XXZ= 6.0070 XZZ= -3.9861 YZZ= -0.9621 YYZ= 0.5604 XYZ= 1.7406 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1091.0250 YYYY= -113.4923 ZZZZ= -87.8576 XXXY= -18.5648 XXXZ= -7.5052 YYYX= 1.6243 YYYZ= 2.7850 ZZZX= 1.4478 ZZZY= 1.3795 XXYY= -185.0589 XXZZ= -176.4116 YYZZ= -30.5754 XXYZ= -0.3054 YYXZ= 1.3830 ZZXY= -0.6932 N-N= 2.110669409744D+02 E-N=-1.052385101550D+03 KE= 2.694814480984D+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 -0.000007099 -0.000121413 0.000000101 2 6 0.000025343 0.000108767 -0.000056300 3 6 -0.000071882 0.000090013 0.000181559 4 8 0.000047022 -0.000085721 -0.000126388 5 6 0.000004454 0.000004495 0.000006307 6 6 -0.000002766 -0.000000832 -0.000008240 7 1 0.000000629 -0.000000359 0.000001071 8 1 0.000002992 0.000000245 0.000002841 9 1 0.000001013 -0.000000379 0.000000591 10 1 -0.000001484 -0.000000325 -0.000001648 11 1 -0.000000528 0.000000382 -0.000004368 12 1 -0.000002067 -0.000001591 0.000001939 13 1 0.000002386 0.000000313 -0.000002070 14 1 0.000001986 0.000006404 0.000004605 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181559 RMS 0.000049398 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000144525 RMS 0.000028004 Search for a local minimum. Step number 1 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00543 0.00543 0.00691 0.00797 0.01655 Eigenvalues --- 0.01707 0.03013 0.05125 0.06513 0.07133 Eigenvalues --- 0.07293 0.09693 0.13095 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22000 0.22001 0.22025 0.30668 0.31794 Eigenvalues --- 0.32475 0.32625 0.34099 0.34289 0.34290 Eigenvalues --- 0.34524 0.34651 0.34931 0.35037 0.59474 Eigenvalues --- 1.02867 RFO step: Lambda=-5.71473654D-06 EMin= 5.42573925D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00420182 RMS(Int)= 0.00003578 Iteration 2 RMS(Cart)= 0.00003344 RMS(Int)= 0.00001107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84523 0.00000 0.00000 0.00001 0.00001 2.84524 R2 2.51359 0.00000 0.00000 0.00000 0.00000 2.51359 R3 2.05615 0.00000 0.00000 0.00000 0.00000 2.05615 R4 2.86650 -0.00000 0.00000 -0.00001 -0.00001 2.86649 R5 2.06454 -0.00000 0.00000 -0.00001 -0.00001 2.06454 R6 2.07164 0.00001 0.00000 0.00002 0.00002 2.07165 R7 2.27512 0.00000 0.00000 0.00000 0.00000 2.27512 R8 2.09984 -0.00000 0.00000 -0.00001 -0.00001 2.09983 R9 2.83015 0.00000 0.00000 0.00001 0.00001 2.83016 R10 2.05788 -0.00000 0.00000 -0.00000 -0.00000 2.05787 R11 2.06845 -0.00000 0.00000 -0.00000 -0.00000 2.06845 R12 2.06245 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R13 2.06844 -0.00000 0.00000 -0.00000 -0.00000 2.06843 A1 2.18176 0.00000 0.00000 0.00000 0.00000 2.18176 A2 2.02117 0.00000 0.00000 0.00003 0.00003 2.02120 A3 2.08008 -0.00000 0.00000 -0.00003 -0.00003 2.08005 A4 1.93876 0.00000 0.00000 -0.00000 -0.00000 1.93875 A5 1.95146 -0.00005 0.00000 -0.00072 -0.00072 1.95074 A6 1.91338 0.00006 0.00000 0.00076 0.00076 1.91414 A7 1.88672 -0.00000 0.00000 -0.00035 -0.00035 1.88637 A8 1.87393 -0.00000 0.00000 0.00030 0.00030 1.87423 A9 1.89745 0.00000 0.00000 0.00004 0.00004 1.89749 A10 2.17822 -0.00001 0.00000 -0.00008 -0.00013 2.17809 A11 2.00035 0.00000 0.00000 -0.00005 -0.00010 2.00024 A12 2.10456 0.00000 0.00000 -0.00006 -0.00010 2.10445 A13 2.18551 -0.00001 0.00000 -0.00003 -0.00003 2.18548 A14 2.07027 0.00000 0.00000 0.00002 0.00002 2.07029 A15 2.02736 0.00000 0.00000 0.00000 0.00000 2.02736 A16 1.93725 -0.00000 0.00000 -0.00001 -0.00001 1.93724 A17 1.94801 -0.00000 0.00000 -0.00003 -0.00003 1.94798 A18 1.93730 0.00000 0.00000 0.00001 0.00001 1.93732 A19 1.88802 0.00000 0.00000 -0.00001 -0.00001 1.88801 A20 1.86129 0.00000 0.00000 0.00001 0.00001 1.86130 A21 1.88883 0.00000 0.00000 0.00002 0.00002 1.88885 D1 -1.91796 -0.00002 0.00000 -0.00045 -0.00045 -1.91841 D2 2.25583 0.00002 0.00000 0.00049 0.00049 2.25633 D3 0.15025 0.00001 0.00000 0.00040 0.00040 0.15065 D4 1.20315 -0.00002 0.00000 -0.00059 -0.00059 1.20256 D5 -0.90624 0.00001 0.00000 0.00035 0.00035 -0.90588 D6 -3.01182 0.00001 0.00000 0.00026 0.00026 -3.01156 D7 3.12909 -0.00000 0.00000 -0.00015 -0.00015 3.12893 D8 -0.02419 -0.00000 0.00000 -0.00015 -0.00015 -0.02435 D9 0.00861 -0.00000 0.00000 -0.00001 -0.00001 0.00860 D10 3.13852 -0.00000 0.00000 -0.00001 -0.00001 3.13850 D11 -2.09440 0.00014 0.00000 0.01908 0.01908 -2.07532 D12 1.03507 0.00005 0.00000 0.00089 0.00089 1.03596 D13 0.05271 0.00008 0.00000 0.01795 0.01795 0.07065 D14 -3.10102 -0.00002 0.00000 -0.00024 -0.00024 -3.10126 D15 2.09693 0.00008 0.00000 0.01797 0.01797 2.11490 D16 -1.05679 -0.00002 0.00000 -0.00022 -0.00022 -1.05701 D17 -2.11613 0.00000 0.00000 -0.00008 -0.00008 -2.11621 D18 -0.00848 -0.00000 0.00000 -0.00012 -0.00012 -0.00860 D19 2.10023 -0.00000 0.00000 -0.00010 -0.00010 2.10013 D20 1.03690 0.00000 0.00000 -0.00008 -0.00008 1.03682 D21 -3.13864 -0.00000 0.00000 -0.00011 -0.00011 -3.13876 D22 -1.02993 -0.00000 0.00000 -0.00009 -0.00009 -1.03003 Item Value Threshold Converged? Maximum Force 0.000145 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.023218 0.001800 NO RMS Displacement 0.004204 0.001200 NO Predicted change in Energy=-2.854941D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000304 0.000809 0.001285 2 6 0 -0.001205 0.001920 1.506919 3 6 0 1.413815 0.002148 2.053400 4 8 0 1.882424 -0.862890 2.747370 5 6 0 -0.370872 1.024635 -0.762731 6 6 0 -0.357332 1.034097 -2.260297 7 1 0 0.281238 1.837144 -2.641659 8 1 0 0.006962 0.088222 -2.664972 9 1 0 -1.360087 1.214071 -2.660508 10 1 0 -0.725225 1.934218 -0.280059 11 1 0 0.352476 -0.913477 -0.471493 12 1 0 2.031032 0.871039 1.739077 13 1 0 -0.521147 -0.869170 1.912424 14 1 0 -0.494648 0.909026 1.874999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505634 0.000000 3 C 2.492170 1.516879 0.000000 4 O 3.439713 2.415507 1.203944 0.000000 5 C 1.330136 2.516727 3.487288 4.578308 0.000000 6 C 2.511952 3.922261 4.775967 5.804463 1.497657 7 H 3.230565 4.545165 5.166577 6.236635 2.148438 8 H 2.667700 4.172792 4.924397 5.806499 2.153637 9 H 3.225858 4.547892 5.602162 6.638735 2.148486 10 H 2.083923 2.729702 3.708560 4.877395 1.088981 11 H 1.088068 2.208428 2.887888 3.564321 2.089098 12 H 2.811325 2.222443 1.111183 2.011281 3.471567 13 H 2.163467 1.092507 2.126769 2.544470 3.281087 14 H 2.140102 1.096271 2.120492 3.090500 2.643162 6 7 8 9 10 6 C 0.000000 7 H 1.094575 0.000000 8 H 1.091399 1.770452 0.000000 9 H 1.094568 1.755712 1.770983 0.000000 10 H 2.206106 2.568958 3.103484 2.566749 0.000000 11 H 2.738008 3.504370 2.436007 3.500160 3.050812 12 H 4.661101 4.815183 4.909716 5.565404 3.578298 13 H 4.589211 5.357950 4.706172 5.094647 3.564774 14 H 4.139465 4.675853 4.640762 4.627404 2.397595 11 12 13 14 11 H 0.000000 12 H 3.299798 0.000000 13 H 2.539339 3.093864 0.000000 14 H 3.089525 2.529620 1.778787 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 0.502629 0.086048 -0.431498 2 6 0 -0.810048 0.771098 -0.158513 3 6 0 -1.827783 -0.203558 0.402898 4 8 0 -2.875938 -0.480045 -0.120940 5 6 0 1.622782 0.280258 0.259011 6 6 0 2.926809 -0.409768 0.001423 7 1 0 3.259996 -0.961559 0.886074 8 1 0 2.852257 -1.112681 -0.830146 9 1 0 3.714217 0.313931 -0.231660 10 1 0 1.614437 1.002178 1.074266 11 1 0 0.501512 -0.631034 -1.249840 12 1 0 -1.524845 -0.692222 1.353773 13 1 0 -1.230393 1.216640 -1.063153 14 1 0 -0.666001 1.560637 0.588273 --------------------------------------------------------------------- Rotational constants (GHZ): 14.2235232 1.3657910 1.3321828 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 211.0971501990 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= 2.46D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316745/Gau-297556.chk" B after Tr= -0.000000 0.000000 0.000000 Rot= 0.999987 0.005055 -0.000016 -0.000034 Ang= 0.58 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) = -270.630372639 A.U. after 9 cycles NFock= 9 Conv=0.82D-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 0.000175235 -0.000081570 0.000029059 2 6 -0.000292191 0.000386015 0.000612304 3 6 0.000569543 -0.000905731 -0.001568833 4 8 -0.000154252 0.000240432 0.000452750 5 6 -0.000001260 0.000052767 0.000014093 6 6 -0.000023260 -0.000024783 -0.000000769 7 1 0.000001226 0.000000512 0.000009705 8 1 0.000001729 0.000001134 0.000000547 9 1 0.000000897 0.000001579 -0.000002312 10 1 0.000011877 -0.000000085 -0.000003095 11 1 0.000009862 0.000001029 0.000030676 12 1 -0.000183921 0.000348247 0.000543657 13 1 -0.000008728 -0.000007508 0.000007904 14 1 -0.000106756 -0.000012037 -0.000125684 ------------------------------------------------------------------- Cartesian Forces: Max 0.001568833 RMS 0.000345849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000484325 RMS 0.000143976 Search for a local minimum. Step number 2 out of a maximum of 66 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 DE= 6.11D-06 DEPred=-2.85D-06 R=-2.14D+00 Trust test=-2.14D+00 RLast= 3.18D-02 DXMaxT set to 1.50D-01 ITU= -1 0 Eigenvalues --- 0.00255 0.00691 0.00797 0.01655 0.01707 Eigenvalues --- 0.03006 0.04456 0.05092 0.06544 0.07133 Eigenvalues --- 0.07294 0.09853 0.13210 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.21997 Eigenvalues --- 0.22001 0.22001 0.23215 0.30669 0.31831 Eigenvalues --- 0.32477 0.32625 0.34099 0.34289 0.34290 Eigenvalues --- 0.34525 0.34651 0.34931 0.35038 0.59475 Eigenvalues --- 1.02869 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.98221744D-05. DidBck=T Rises=T En-DIIS coefs: 0.37095 0.62905 Iteration 1 RMS(Cart)= 0.00472113 RMS(Int)= 0.00003895 Iteration 2 RMS(Cart)= 0.00003735 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84524 -0.00008 -0.00001 -0.00004 -0.00005 2.84519 R2 2.51359 0.00002 -0.00000 0.00001 0.00001 2.51360 R3 2.05615 -0.00001 -0.00000 -0.00000 -0.00000 2.05615 R4 2.86649 0.00001 0.00001 -0.00002 -0.00001 2.86648 R5 2.06454 0.00001 0.00000 -0.00000 0.00000 2.06454 R6 2.07165 -0.00000 -0.00001 0.00003 0.00002 2.07167 R7 2.27512 0.00003 -0.00000 0.00001 0.00001 2.27514 R8 2.09983 0.00002 0.00001 -0.00000 0.00000 2.09983 R9 2.83016 -0.00001 -0.00001 0.00001 0.00001 2.83017 R10 2.05787 -0.00001 0.00000 -0.00001 -0.00000 2.05787 R11 2.06845 -0.00000 0.00000 -0.00000 -0.00000 2.06844 R12 2.06244 -0.00000 0.00000 -0.00000 -0.00000 2.06244 R13 2.06843 0.00000 0.00000 -0.00000 -0.00000 2.06843 A1 2.18176 -0.00002 -0.00000 -0.00002 -0.00002 2.18174 A2 2.02120 -0.00002 -0.00002 0.00001 -0.00001 2.02119 A3 2.08005 0.00004 0.00002 0.00000 0.00002 2.08008 A4 1.93875 -0.00039 0.00000 -0.00046 -0.00046 1.93829 A5 1.95074 0.00008 0.00045 -0.00130 -0.00085 1.94989 A6 1.91414 0.00002 -0.00048 0.00130 0.00082 1.91496 A7 1.88637 0.00009 0.00022 -0.00059 -0.00037 1.88599 A8 1.87423 0.00026 -0.00019 0.00101 0.00082 1.87505 A9 1.89749 -0.00005 -0.00002 0.00012 0.00010 1.89758 A10 2.17809 -0.00000 0.00008 -0.00006 0.00002 2.17811 A11 2.00024 0.00003 0.00006 0.00010 0.00016 2.00041 A12 2.10445 -0.00001 0.00006 0.00003 0.00010 2.10456 A13 2.18548 -0.00002 0.00002 -0.00007 -0.00005 2.18543 A14 2.07029 0.00001 -0.00001 0.00005 0.00004 2.07032 A15 2.02736 0.00001 -0.00000 0.00002 0.00001 2.02738 A16 1.93724 -0.00002 0.00001 -0.00005 -0.00004 1.93720 A17 1.94798 0.00000 0.00002 -0.00004 -0.00003 1.94796 A18 1.93732 0.00001 -0.00001 0.00003 0.00003 1.93734 A19 1.88801 0.00000 0.00000 -0.00001 -0.00000 1.88801 A20 1.86130 0.00000 -0.00001 0.00002 0.00001 1.86132 A21 1.88885 0.00000 -0.00001 0.00005 0.00003 1.88888 D1 -1.91841 -0.00006 0.00028 -0.00099 -0.00070 -1.91912 D2 2.25633 0.00004 -0.00031 0.00098 0.00067 2.25700 D3 0.15065 0.00003 -0.00025 0.00080 0.00055 0.15120 D4 1.20256 -0.00006 0.00037 -0.00117 -0.00080 1.20177 D5 -0.90588 0.00004 -0.00022 0.00081 0.00058 -0.90530 D6 -3.01156 0.00003 -0.00017 0.00062 0.00046 -3.01110 D7 3.12893 0.00002 0.00009 -0.00007 0.00002 3.12896 D8 -0.02435 0.00002 0.00010 -0.00014 -0.00004 -0.02439 D9 0.00860 0.00002 0.00000 0.00011 0.00012 0.00872 D10 3.13850 0.00001 0.00001 0.00004 0.00005 3.13856 D11 -2.07532 -0.00032 -0.01200 0.01800 0.00600 -2.06932 D12 1.03596 0.00044 -0.00056 0.02047 0.01991 1.05587 D13 0.07065 -0.00041 -0.01129 0.01568 0.00440 0.07505 D14 -3.10126 0.00035 0.00015 0.01816 0.01831 -3.08295 D15 2.11490 -0.00028 -0.01130 0.01605 0.00475 2.11965 D16 -1.05701 0.00048 0.00014 0.01853 0.01866 -1.03834 D17 -2.11621 -0.00000 0.00005 -0.00016 -0.00011 -2.11632 D18 -0.00860 -0.00001 0.00007 -0.00024 -0.00016 -0.00876 D19 2.10013 0.00000 0.00006 -0.00018 -0.00012 2.10001 D20 1.03682 0.00000 0.00005 -0.00010 -0.00005 1.03677 D21 -3.13876 -0.00000 0.00007 -0.00017 -0.00010 -3.13885 D22 -1.03003 0.00001 0.00006 -0.00011 -0.00006 -1.03008 Item Value Threshold Converged? Maximum Force 0.000484 0.000450 NO RMS Force 0.000144 0.000300 YES Maximum Displacement 0.025185 0.001800 NO RMS Displacement 0.004723 0.001200 NO Predicted change in Energy=-9.924484D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000624 0.000840 0.000990 2 6 0 -0.000596 0.002800 1.506597 3 6 0 1.415005 0.000612 2.051555 4 8 0 1.884578 -0.867791 2.740666 5 6 0 -0.370417 1.024705 -0.763358 6 6 0 -0.357798 1.033252 -2.260940 7 1 0 0.281444 1.835365 -2.643140 8 1 0 0.005234 0.086736 -2.665246 9 1 0 -1.360589 1.214100 -2.660663 10 1 0 -0.723404 1.934982 -0.281000 11 1 0 0.350834 -0.914110 -0.471484 12 1 0 2.027462 0.878186 1.752405 13 1 0 -0.520940 -0.868072 1.912055 14 1 0 -0.493061 0.910186 1.875320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505608 0.000000 3 C 2.491751 1.516875 0.000000 4 O 3.437198 2.415520 1.203950 0.000000 5 C 1.330140 2.516695 3.487153 4.576541 0.000000 6 C 2.511926 3.922213 4.775645 5.801575 1.497660 7 H 3.230552 4.545124 5.166376 6.233976 2.148412 8 H 2.667626 4.172692 4.923727 5.802322 2.153621 9 H 3.225818 4.547844 5.601917 6.636244 2.148506 10 H 2.083947 2.729704 3.708827 4.877251 1.088978 11 H 1.088066 2.208400 2.887022 3.559835 2.089114 12 H 2.819631 2.222553 1.111184 2.011345 3.478556 13 H 2.162847 1.092508 2.126490 2.544232 3.280716 14 H 2.140682 1.096280 2.121109 3.092442 2.644008 6 7 8 9 10 6 C 0.000000 7 H 1.094573 0.000000 8 H 1.091398 1.770447 0.000000 9 H 1.094566 1.755719 1.771001 0.000000 10 H 2.206116 2.568920 3.103475 2.566801 0.000000 11 H 2.737979 3.504357 2.435924 3.500108 3.050836 12 H 4.671236 4.825514 4.922544 5.573769 3.580338 13 H 4.588631 5.357443 4.705338 5.094134 3.564772 14 H 4.140301 4.676783 4.641456 4.628187 2.398538 11 12 13 14 11 H 0.000000 12 H 3.311961 0.000000 13 H 2.538379 3.093422 0.000000 14 H 3.089936 2.523722 1.778856 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 0.502139 0.083557 -0.431580 2 6 0 -0.810025 0.771142 -0.162675 3 6 0 -1.827878 -0.199874 0.404786 4 8 0 -2.873580 -0.483712 -0.120037 5 6 0 1.622686 0.281831 0.257139 6 6 0 2.926217 -0.410639 0.003609 7 1 0 3.259523 -0.956543 0.891858 8 1 0 2.850827 -1.119200 -0.823075 9 1 0 3.713906 0.311007 -0.234819 10 1 0 1.615116 1.009272 1.067476 11 1 0 0.500251 -0.639100 -1.245000 12 1 0 -1.533696 -0.667954 1.368679 13 1 0 -1.230123 1.209902 -1.070740 14 1 0 -0.665993 1.566206 0.578241 --------------------------------------------------------------------- Rotational constants (GHZ): 14.1888163 1.3665665 1.3328780 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 211.1030313961 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= 2.46D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316745/Gau-297556.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 0.999993 0.003634 0.000051 0.000009 Ang= 0.42 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) = -270.630383812 A.U. after 10 cycles NFock= 10 Conv=0.20D-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 0.000113131 0.000023678 -0.000041689 2 6 -0.000163763 -0.000001970 0.000317839 3 6 0.000056322 -0.000039470 -0.000230258 4 8 -0.000008090 0.000007282 -0.000011124 5 6 -0.000007988 0.000048494 0.000002558 6 6 -0.000013726 -0.000014891 0.000003317 7 1 0.000001759 0.000000737 0.000002974 8 1 -0.000000422 0.000000147 -0.000002372 9 1 0.000000370 -0.000000120 -0.000003763 10 1 0.000009825 -0.000001654 -0.000002454 11 1 0.000011869 0.000001925 0.000050131 12 1 -0.000002424 0.000026836 0.000063072 13 1 -0.000017283 -0.000033838 0.000005474 14 1 0.000020419 -0.000017156 -0.000153704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317839 RMS 0.000075132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000269298 RMS 0.000051282 Search for a local minimum. Step number 3 out of a maximum of 66 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= -1.12D-05 DEPred=-9.92D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.41D-02 DXNew= 2.5227D-01 1.0231D-01 Trust test= 1.13D+00 RLast= 3.41D-02 DXMaxT set to 1.50D-01 ITU= 1 -1 0 Eigenvalues --- 0.00129 0.00692 0.00797 0.01655 0.01707 Eigenvalues --- 0.03019 0.04460 0.05398 0.06764 0.07133 Eigenvalues --- 0.07294 0.09923 0.13402 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16117 0.21995 Eigenvalues --- 0.22000 0.22014 0.23971 0.30681 0.31824 Eigenvalues --- 0.32477 0.32626 0.34258 0.34289 0.34290 Eigenvalues --- 0.34585 0.34651 0.34931 0.35051 0.59490 Eigenvalues --- 1.02885 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.95154190D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.03827 -0.18567 -0.85259 Iteration 1 RMS(Cart)= 0.00745291 RMS(Int)= 0.00006733 Iteration 2 RMS(Cart)= 0.00007064 RMS(Int)= 0.00000194 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000194 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84519 -0.00001 -0.00004 -0.00001 -0.00006 2.84513 R2 2.51360 0.00003 0.00001 0.00008 0.00008 2.51369 R3 2.05615 -0.00002 0.00000 -0.00009 -0.00009 2.05606 R4 2.86648 -0.00002 -0.00002 -0.00011 -0.00013 2.86635 R5 2.06454 0.00004 -0.00000 0.00018 0.00018 2.06472 R6 2.07167 -0.00008 0.00003 -0.00038 -0.00035 2.07132 R7 2.27514 -0.00001 0.00002 -0.00003 -0.00002 2.27512 R8 2.09983 0.00000 -0.00000 0.00001 0.00001 2.09984 R9 2.83017 -0.00000 0.00001 -0.00001 0.00001 2.83018 R10 2.05787 -0.00001 -0.00001 -0.00002 -0.00003 2.05784 R11 2.06844 0.00000 -0.00000 0.00000 0.00000 2.06844 R12 2.06244 0.00000 -0.00000 0.00000 0.00000 2.06244 R13 2.06843 0.00000 -0.00001 0.00001 0.00000 2.06843 A1 2.18174 0.00001 -0.00002 0.00009 0.00007 2.18181 A2 2.02119 -0.00005 0.00002 -0.00053 -0.00051 2.02068 A3 2.08008 0.00004 -0.00000 0.00044 0.00044 2.08052 A4 1.93829 -0.00027 -0.00048 -0.00205 -0.00253 1.93576 A5 1.94989 0.00008 -0.00149 0.00095 -0.00055 1.94934 A6 1.91496 -0.00003 0.00150 -0.00167 -0.00017 1.91479 A7 1.88599 0.00009 -0.00069 0.00104 0.00035 1.88634 A8 1.87505 0.00014 0.00111 0.00076 0.00187 1.87692 A9 1.89758 0.00000 0.00013 0.00107 0.00120 1.89879 A10 2.17811 -0.00002 -0.00009 -0.00013 -0.00023 2.17788 A11 2.00041 0.00003 0.00008 0.00028 0.00035 2.00076 A12 2.10456 -0.00001 0.00002 -0.00015 -0.00014 2.10441 A13 2.18543 -0.00001 -0.00008 -0.00007 -0.00015 2.18528 A14 2.07032 0.00001 0.00006 0.00003 0.00009 2.07041 A15 2.02738 0.00001 0.00002 0.00004 0.00006 2.02744 A16 1.93720 -0.00001 -0.00005 -0.00006 -0.00011 1.93710 A17 1.94796 0.00000 -0.00005 0.00005 0.00000 1.94796 A18 1.93734 0.00001 0.00004 0.00005 0.00009 1.93743 A19 1.88801 0.00000 -0.00001 -0.00001 -0.00002 1.88799 A20 1.86132 0.00000 0.00003 -0.00001 0.00001 1.86133 A21 1.88888 -0.00000 0.00005 -0.00003 0.00002 1.88890 D1 -1.91912 -0.00001 -0.00111 0.00047 -0.00064 -1.91976 D2 2.25700 0.00002 0.00112 -0.00009 0.00103 2.25803 D3 0.15120 -0.00002 0.00091 -0.00092 -0.00001 0.15119 D4 1.20177 -0.00000 -0.00133 0.00059 -0.00074 1.20103 D5 -0.90530 0.00002 0.00091 0.00003 0.00094 -0.90436 D6 -3.01110 -0.00001 0.00070 -0.00080 -0.00010 -3.01120 D7 3.12896 0.00001 -0.00010 0.00077 0.00067 3.12962 D8 -0.02439 0.00001 -0.00018 0.00056 0.00038 -0.02401 D9 0.00872 0.00001 0.00012 0.00066 0.00077 0.00949 D10 3.13856 0.00001 0.00004 0.00045 0.00049 3.13904 D11 -2.06932 -0.00003 0.02249 -0.00099 0.02150 -2.04782 D12 1.05587 0.00001 0.02144 -0.00106 0.02038 1.07625 D13 0.07505 -0.00005 0.01986 -0.00042 0.01944 0.09449 D14 -3.08295 -0.00001 0.01881 -0.00049 0.01832 -3.06462 D15 2.11965 0.00008 0.02025 0.00177 0.02202 2.14168 D16 -1.03834 0.00012 0.01919 0.00171 0.02090 -1.01744 D17 -2.11632 -0.00000 -0.00019 0.00004 -0.00015 -2.11647 D18 -0.00876 -0.00000 -0.00027 0.00003 -0.00024 -0.00900 D19 2.10001 0.00000 -0.00021 0.00006 -0.00015 2.09986 D20 1.03677 0.00000 -0.00011 0.00024 0.00013 1.03690 D21 -3.13885 0.00000 -0.00020 0.00023 0.00004 -3.13882 D22 -1.03008 0.00000 -0.00014 0.00026 0.00012 -1.02996 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.036255 0.001800 NO RMS Displacement 0.007453 0.001200 NO Predicted change in Energy=-1.976763D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001214 0.001486 0.002391 2 6 0 -0.001998 0.004761 1.507965 3 6 0 1.414614 0.001056 2.050085 4 8 0 1.890773 -0.877566 2.721480 5 6 0 -0.369816 1.024945 -0.763153 6 6 0 -0.357034 1.031588 -2.260748 7 1 0 0.283067 1.832615 -2.643786 8 1 0 0.005188 0.084235 -2.663822 9 1 0 -1.359572 1.212913 -2.660893 10 1 0 -0.722052 1.936096 -0.281933 11 1 0 0.349964 -0.914295 -0.468568 12 1 0 2.021607 0.887382 1.765964 13 1 0 -0.522479 -0.866168 1.913382 14 1 0 -0.493919 0.912744 1.875391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505578 0.000000 3 C 2.489501 1.516805 0.000000 4 O 3.427213 2.415306 1.203942 0.000000 5 C 1.330185 2.516752 3.485232 4.568640 0.000000 6 C 2.511875 3.922196 4.773260 5.789655 1.497665 7 H 3.230496 4.545256 5.164052 6.222209 2.148341 8 H 2.667505 4.172551 4.920805 5.786361 2.153626 9 H 3.225798 4.547748 5.599823 6.626069 2.148573 10 H 2.084026 2.729885 3.707834 4.874838 1.088962 11 H 1.088018 2.207991 2.883567 3.542859 2.089381 12 H 2.826093 2.222737 1.111188 2.011261 3.483426 13 H 2.162505 1.092602 2.126756 2.544983 3.280770 14 H 2.140392 1.096094 2.122308 3.099651 2.643842 6 7 8 9 10 6 C 0.000000 7 H 1.094574 0.000000 8 H 1.091398 1.770437 0.000000 9 H 1.094567 1.755730 1.771014 0.000000 10 H 2.206146 2.568914 3.103491 2.566880 0.000000 11 H 2.738287 3.504506 2.436201 3.500545 3.051029 12 H 4.679010 4.833414 4.932950 5.579911 3.580691 13 H 4.588268 5.357249 4.704518 5.093848 3.565378 14 H 4.140110 4.676840 4.641119 4.627886 2.398613 11 12 13 14 11 H 0.000000 12 H 3.321681 0.000000 13 H 2.537155 3.093386 0.000000 14 H 3.089394 2.518032 1.779547 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 0.499407 0.079766 -0.431243 2 6 0 -0.810716 0.774384 -0.170766 3 6 0 -1.827898 -0.188815 0.410858 4 8 0 -2.864746 -0.495246 -0.118785 5 6 0 1.621353 0.285155 0.253186 6 6 0 2.922959 -0.413704 0.007386 7 1 0 3.256327 -0.947861 0.902726 8 1 0 2.844705 -1.133636 -0.809145 9 1 0 3.711940 0.302706 -0.242300 10 1 0 1.616613 1.023945 1.053189 11 1 0 0.494198 -0.654492 -1.234126 12 1 0 -1.541844 -0.628894 1.390267 13 1 0 -1.230918 1.199946 -1.085154 14 1 0 -0.663683 1.579534 0.558300 --------------------------------------------------------------------- Rotational constants (GHZ): 14.0581194 1.3705741 1.3360135 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 211.1598845929 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= 2.46D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316745/Gau-297556.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999976 0.006927 0.000001 -0.000050 Ang= 0.79 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) = -270.630386324 A.U. after 10 cycles NFock= 10 Conv=0.53D-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 0.000065196 0.000034469 -0.000146393 2 6 -0.000139726 -0.000014351 0.000350228 3 6 0.000012427 0.000008038 -0.000124308 4 8 0.000021831 -0.000018468 0.000015822 5 6 -0.000012937 -0.000003912 0.000011531 6 6 0.000021410 0.000000456 0.000004606 7 1 0.000000654 0.000002257 -0.000008766 8 1 -0.000003002 0.000001403 -0.000000250 9 1 0.000000110 -0.000000809 0.000005720 10 1 -0.000001435 -0.000004054 0.000002323 11 1 0.000007677 -0.000001563 0.000011200 12 1 -0.000006730 -0.000006604 -0.000001871 13 1 0.000022213 0.000012092 -0.000030843 14 1 0.000012312 -0.000008954 -0.000089001 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350228 RMS 0.000068481 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209487 RMS 0.000040679 Search for a local minimum. Step number 4 out of a maximum of 66 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= -2.51D-06 DEPred=-1.98D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 5.03D-02 DXNew= 2.5227D-01 1.5091D-01 Trust test= 1.27D+00 RLast= 5.03D-02 DXMaxT set to 1.51D-01 ITU= 1 1 -1 0 Eigenvalues --- 0.00111 0.00692 0.00797 0.01661 0.01710 Eigenvalues --- 0.03034 0.04495 0.05414 0.06804 0.07139 Eigenvalues --- 0.07294 0.09831 0.13389 0.15999 0.15999 Eigenvalues --- 0.16000 0.16000 0.16018 0.16116 0.21996 Eigenvalues --- 0.22002 0.22051 0.23299 0.30677 0.32364 Eigenvalues --- 0.32501 0.32626 0.34240 0.34290 0.34291 Eigenvalues --- 0.34648 0.34662 0.34931 0.35050 0.59511 Eigenvalues --- 1.02928 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 1 RFO step: Lambda=-7.78926198D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32811 -0.33616 0.02448 -0.01643 Iteration 1 RMS(Cart)= 0.00267225 RMS(Int)= 0.00000740 Iteration 2 RMS(Cart)= 0.00000795 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84513 0.00012 -0.00002 0.00047 0.00045 2.84558 R2 2.51369 -0.00001 0.00003 -0.00004 -0.00002 2.51367 R3 2.05606 -0.00000 -0.00003 0.00002 -0.00001 2.05604 R4 2.86635 -0.00001 -0.00004 -0.00003 -0.00007 2.86627 R5 2.06472 -0.00003 0.00006 -0.00015 -0.00009 2.06463 R6 2.07132 -0.00004 -0.00012 -0.00008 -0.00019 2.07112 R7 2.27512 0.00003 -0.00001 0.00004 0.00004 2.27516 R8 2.09984 -0.00001 0.00000 -0.00003 -0.00003 2.09981 R9 2.83018 -0.00000 0.00000 -0.00000 -0.00000 2.83018 R10 2.05784 -0.00000 -0.00001 -0.00000 -0.00001 2.05783 R11 2.06844 0.00001 0.00000 0.00002 0.00002 2.06846 R12 2.06244 -0.00000 0.00000 -0.00001 -0.00001 2.06243 R13 2.06843 -0.00000 0.00000 -0.00001 -0.00001 2.06842 A1 2.18181 -0.00001 0.00002 -0.00006 -0.00004 2.18177 A2 2.02068 -0.00001 -0.00017 0.00003 -0.00014 2.02054 A3 2.08052 0.00002 0.00014 0.00002 0.00017 2.08068 A4 1.93576 -0.00021 -0.00083 -0.00093 -0.00176 1.93400 A5 1.94934 0.00006 -0.00019 0.00008 -0.00011 1.94923 A6 1.91479 -0.00001 -0.00005 -0.00022 -0.00027 1.91452 A7 1.88634 0.00006 0.00011 0.00022 0.00033 1.88667 A8 1.87692 0.00010 0.00061 0.00047 0.00108 1.87800 A9 1.89879 0.00000 0.00039 0.00043 0.00082 1.89961 A10 2.17788 0.00002 -0.00008 0.00013 0.00005 2.17793 A11 2.00076 -0.00001 0.00011 -0.00014 -0.00003 2.00073 A12 2.10441 -0.00001 -0.00005 0.00001 -0.00004 2.10438 A13 2.18528 -0.00000 -0.00005 -0.00000 -0.00005 2.18523 A14 2.07041 -0.00000 0.00003 -0.00003 0.00000 2.07041 A15 2.02744 0.00001 0.00002 0.00003 0.00005 2.02749 A16 1.93710 0.00001 -0.00003 0.00013 0.00010 1.93719 A17 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A18 1.93743 -0.00001 0.00003 -0.00012 -0.00009 1.93734 A19 1.88799 -0.00000 -0.00001 0.00001 0.00001 1.88800 A20 1.86133 -0.00000 0.00000 -0.00001 -0.00000 1.86133 A21 1.88890 0.00000 0.00001 -0.00002 -0.00001 1.88889 D1 -1.91976 -0.00000 -0.00021 -0.00003 -0.00025 -1.92001 D2 2.25803 0.00002 0.00034 0.00028 0.00062 2.25865 D3 0.15119 -0.00001 0.00000 -0.00017 -0.00017 0.15103 D4 1.20103 -0.00001 -0.00024 -0.00067 -0.00091 1.20012 D5 -0.90436 0.00001 0.00031 -0.00036 -0.00005 -0.90441 D6 -3.01120 -0.00002 -0.00003 -0.00080 -0.00084 -3.01204 D7 3.12962 -0.00001 0.00022 -0.00089 -0.00067 3.12895 D8 -0.02401 -0.00001 0.00012 -0.00057 -0.00045 -0.02446 D9 0.00949 -0.00000 0.00025 -0.00023 0.00002 0.00951 D10 3.13904 -0.00000 0.00016 0.00009 0.00025 3.13929 D11 -2.04782 -0.00002 0.00732 -0.00007 0.00725 -2.04057 D12 1.07625 -0.00002 0.00654 -0.00013 0.00641 1.08266 D13 0.09449 -0.00003 0.00664 -0.00042 0.00622 0.10071 D14 -3.06462 -0.00004 0.00586 -0.00048 0.00538 -3.05925 D15 2.14168 0.00006 0.00748 0.00045 0.00794 2.14961 D16 -1.01744 0.00005 0.00670 0.00039 0.00709 -1.01035 D17 -2.11647 0.00000 -0.00005 0.00012 0.00008 -2.11639 D18 -0.00900 0.00001 -0.00008 0.00023 0.00015 -0.00885 D19 2.09986 0.00000 -0.00005 0.00013 0.00007 2.09993 D20 1.03690 -0.00000 0.00004 -0.00018 -0.00014 1.03676 D21 -3.13882 0.00000 0.00001 -0.00008 -0.00007 -3.13889 D22 -1.02996 -0.00000 0.00004 -0.00018 -0.00014 -1.03010 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.014273 0.001800 NO RMS Displacement 0.002673 0.001200 NO Predicted change in Energy=-3.895510D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.001961 0.001567 0.003180 2 6 0 -0.002997 0.005525 1.508992 3 6 0 1.414439 0.001186 2.048840 4 8 0 1.893445 -0.880708 2.713927 5 6 0 -0.370066 1.024839 -0.762839 6 6 0 -0.356255 1.031071 -2.260427 7 1 0 0.284138 1.831934 -2.643345 8 1 0 0.006116 0.083566 -2.662992 9 1 0 -1.358538 1.212349 -2.661219 10 1 0 -0.722439 1.936164 -0.282064 11 1 0 0.349589 -0.914375 -0.467168 12 1 0 2.019475 0.890082 1.768670 13 1 0 -0.523324 -0.865349 1.914589 14 1 0 -0.494494 0.913940 1.875613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505817 0.000000 3 C 2.488155 1.516765 0.000000 4 O 3.423321 2.415320 1.203962 0.000000 5 C 1.330177 2.516933 3.483943 4.565358 0.000000 6 C 2.511835 3.922378 4.771352 5.784484 1.497664 7 H 3.230510 4.545340 5.161959 6.216806 2.148416 8 H 2.667445 4.172724 4.918488 5.779541 2.153623 9 H 3.225727 4.548030 5.598301 6.621819 2.148507 10 H 2.084015 2.729990 3.707223 4.873765 1.088956 11 H 1.088010 2.208108 2.881398 3.536099 2.089467 12 H 2.827122 2.222671 1.111171 2.011241 3.483763 13 H 2.162602 1.092553 2.126929 2.545575 3.280993 14 H 2.140331 1.095992 2.123005 3.102545 2.643711 6 7 8 9 10 6 C 0.000000 7 H 1.094583 0.000000 8 H 1.091393 1.770445 0.000000 9 H 1.094563 1.755731 1.770999 0.000000 10 H 2.206174 2.568990 3.103503 2.566887 0.000000 11 H 2.738385 3.504603 2.436288 3.500645 3.051078 12 H 4.679486 4.833669 4.933935 5.580210 3.580208 13 H 4.588581 5.357434 4.704784 5.094353 3.565586 14 H 4.140006 4.676533 4.641020 4.628009 2.398431 11 12 13 14 11 H 0.000000 12 H 3.323185 0.000000 13 H 2.537154 3.093324 0.000000 14 H 3.089310 2.516356 1.779949 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 0.498279 0.079456 -0.431312 2 6 0 -0.811238 0.776447 -0.172749 3 6 0 -1.827333 -0.185575 0.412608 4 8 0 -2.861152 -0.499751 -0.118465 5 6 0 1.620748 0.286374 0.251783 6 6 0 2.921322 -0.415274 0.008485 7 1 0 3.254408 -0.946074 0.905935 8 1 0 2.841809 -1.138537 -0.804970 9 1 0 3.711098 0.299071 -0.244560 10 1 0 1.617217 1.028498 1.048693 11 1 0 0.491630 -0.658263 -1.230994 12 1 0 -1.543108 -0.617568 1.396121 13 1 0 -1.231697 1.198355 -1.088653 14 1 0 -0.662803 1.583955 0.553265 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9989915 1.3724596 1.3373939 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 211.1846754994 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= 2.47D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316745/Gau-297556.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.999998 0.001880 -0.000022 -0.000030 Ang= 0.22 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) = -270.630386822 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 0.000044063 0.000016515 -0.000078993 2 6 -0.000071534 -0.000018373 0.000166600 3 6 0.000008543 0.000015946 -0.000047178 4 8 0.000003692 -0.000006340 0.000005720 5 6 0.000009905 0.000005322 0.000009529 6 6 -0.000000328 -0.000001086 0.000001358 7 1 -0.000000969 -0.000001444 0.000002832 8 1 -0.000001243 -0.000000147 -0.000000214 9 1 -0.000001663 0.000000627 -0.000003880 10 1 -0.000004029 -0.000001264 0.000000013 11 1 -0.000000195 -0.000001316 0.000007759 12 1 -0.000001118 -0.000006065 -0.000010638 13 1 0.000005805 0.000006502 -0.000016663 14 1 0.000009070 -0.000008876 -0.000036245 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166600 RMS 0.000033315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101260 RMS 0.000019673 Search for a local minimum. Step number 5 out of a maximum of 66 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= -4.97D-07 DEPred=-3.90D-07 R= 1.28D+00 Trust test= 1.28D+00 RLast= 1.68D-02 DXMaxT set to 1.51D-01 ITU= 0 1 1 -1 0 Eigenvalues --- 0.00129 0.00693 0.00797 0.01663 0.01721 Eigenvalues --- 0.03040 0.04477 0.05462 0.06182 0.07142 Eigenvalues --- 0.07294 0.09397 0.13209 0.15963 0.15999 Eigenvalues --- 0.16000 0.16000 0.16050 0.16115 0.18723 Eigenvalues --- 0.22000 0.22032 0.22062 0.30663 0.31770 Eigenvalues --- 0.32479 0.32626 0.34089 0.34290 0.34300 Eigenvalues --- 0.34647 0.34657 0.34932 0.35054 0.59512 Eigenvalues --- 1.02903 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 2 1 RFO step: Lambda=-1.63870361D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.27068 -0.16928 -0.30837 0.04883 0.15814 Iteration 1 RMS(Cart)= 0.00055735 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84558 0.00006 0.00013 0.00019 0.00032 2.84590 R2 2.51367 -0.00000 0.00000 -0.00002 -0.00002 2.51365 R3 2.05604 -0.00000 -0.00001 0.00001 -0.00001 2.05603 R4 2.86627 -0.00001 -0.00003 -0.00001 -0.00004 2.86623 R5 2.06463 -0.00001 -0.00001 -0.00007 -0.00008 2.06455 R6 2.07112 -0.00002 -0.00009 -0.00001 -0.00010 2.07103 R7 2.27516 0.00001 0.00001 0.00001 0.00002 2.27518 R8 2.09981 -0.00000 -0.00001 -0.00001 -0.00002 2.09979 R9 2.83018 -0.00000 -0.00000 0.00000 -0.00000 2.83017 R10 2.05783 0.00000 -0.00000 0.00001 0.00000 2.05783 R11 2.06846 -0.00000 0.00001 -0.00001 -0.00001 2.06845 R12 2.06243 -0.00000 -0.00000 -0.00000 -0.00000 2.06243 R13 2.06842 0.00000 -0.00000 0.00001 0.00001 2.06843 A1 2.18177 -0.00001 -0.00000 -0.00008 -0.00008 2.18169 A2 2.02054 -0.00000 -0.00009 0.00007 -0.00002 2.02052 A3 2.08068 0.00001 0.00009 0.00001 0.00010 2.08078 A4 1.93400 -0.00010 -0.00064 -0.00020 -0.00084 1.93316 A5 1.94923 0.00003 0.00020 -0.00008 0.00012 1.94936 A6 1.91452 -0.00000 -0.00038 0.00013 -0.00024 1.91428 A7 1.88667 0.00004 0.00026 0.00006 0.00031 1.88699 A8 1.87800 0.00004 0.00026 0.00007 0.00033 1.87833 A9 1.89961 -0.00000 0.00032 0.00003 0.00035 1.89996 A10 2.17793 0.00000 0.00001 0.00003 0.00004 2.17796 A11 2.00073 -0.00001 0.00001 -0.00008 -0.00006 2.00067 A12 2.10438 0.00000 -0.00003 0.00005 0.00002 2.10440 A13 2.18523 0.00000 -0.00001 0.00001 -0.00000 2.18523 A14 2.07041 -0.00000 -0.00000 -0.00000 -0.00000 2.07041 A15 2.02749 -0.00000 0.00002 -0.00001 0.00000 2.02749 A16 1.93719 -0.00000 0.00002 -0.00004 -0.00002 1.93717 A17 1.94796 0.00000 0.00001 -0.00001 0.00000 1.94796 A18 1.93734 0.00000 -0.00002 0.00005 0.00002 1.93737 A19 1.88800 0.00000 0.00000 0.00001 0.00001 1.88800 A20 1.86133 -0.00000 -0.00000 -0.00000 -0.00001 1.86132 A21 1.88889 -0.00000 -0.00001 0.00000 -0.00001 1.88888 D1 -1.92001 0.00000 0.00009 0.00000 0.00009 -1.91992 D2 2.25865 0.00001 0.00006 0.00012 0.00018 2.25883 D3 0.15103 -0.00001 -0.00022 0.00004 -0.00018 0.15085 D4 1.20012 0.00000 -0.00006 0.00006 -0.00001 1.20011 D5 -0.90441 0.00001 -0.00009 0.00018 0.00009 -0.90432 D6 -3.01204 -0.00001 -0.00037 0.00010 -0.00027 -3.01231 D7 3.12895 0.00000 -0.00010 0.00004 -0.00005 3.12890 D8 -0.02446 -0.00000 -0.00005 -0.00014 -0.00018 -0.02464 D9 0.00951 0.00000 0.00006 -0.00002 0.00005 0.00956 D10 3.13929 -0.00000 0.00011 -0.00020 -0.00009 3.13920 D11 -2.04057 -0.00001 -0.00012 0.00008 -0.00003 -2.04060 D12 1.08266 -0.00002 -0.00046 0.00007 -0.00039 1.08227 D13 0.10071 -0.00002 -0.00009 -0.00011 -0.00020 0.10051 D14 -3.05925 -0.00002 -0.00044 -0.00012 -0.00056 -3.05981 D15 2.14961 0.00003 0.00056 -0.00000 0.00055 2.15017 D16 -1.01035 0.00002 0.00021 -0.00001 0.00020 -1.01015 D17 -2.11639 -0.00000 0.00004 -0.00003 0.00001 -2.11638 D18 -0.00885 -0.00000 0.00007 -0.00006 0.00001 -0.00884 D19 2.09993 -0.00000 0.00005 -0.00003 0.00002 2.09995 D20 1.03676 0.00000 -0.00000 0.00015 0.00015 1.03690 D21 -3.13889 0.00000 0.00002 0.00012 0.00014 -3.13874 D22 -1.03010 0.00000 -0.00000 0.00015 0.00015 -1.02996 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.002481 0.001800 NO RMS Displacement 0.000557 0.001200 YES Predicted change in Energy=-7.716884D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002109 0.001481 0.003405 2 6 0 -0.003431 0.005489 1.509385 3 6 0 1.414336 0.001267 2.048305 4 8 0 1.893869 -0.880545 2.713141 5 6 0 -0.370073 1.024780 -0.762631 6 6 0 -0.355956 1.031088 -2.260214 7 1 0 0.284515 1.831975 -2.642942 8 1 0 0.006502 0.083606 -2.662755 9 1 0 -1.358152 1.212386 -2.661229 10 1 0 -0.722679 1.936027 -0.281879 11 1 0 0.349607 -0.914456 -0.466822 12 1 0 2.019189 0.890032 1.767357 13 1 0 -0.523645 -0.865382 1.915023 14 1 0 -0.494845 0.914045 1.875612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505986 0.000000 3 C 2.487555 1.516745 0.000000 4 O 3.422772 2.415333 1.203973 0.000000 5 C 1.330169 2.517029 3.483253 4.564721 0.000000 6 C 2.511826 3.922500 4.770514 5.783625 1.497663 7 H 3.230482 4.545413 5.160986 6.215738 2.148399 8 H 2.667439 4.172884 4.917607 5.778581 2.153622 9 H 3.225743 4.548174 5.597607 6.621167 2.148528 10 H 2.084005 2.730004 3.706735 4.873350 1.088956 11 H 1.088007 2.208242 2.880635 3.535260 2.089516 12 H 2.826073 2.222601 1.111162 2.011257 3.482465 13 H 2.162807 1.092512 2.127115 2.545898 3.281177 14 H 2.140262 1.095940 2.123195 3.102896 2.643512 6 7 8 9 10 6 C 0.000000 7 H 1.094579 0.000000 8 H 1.091392 1.770445 0.000000 9 H 1.094568 1.755728 1.770996 0.000000 10 H 2.206176 2.569024 3.103504 2.566863 0.000000 11 H 2.738470 3.504656 2.436385 3.500760 3.051108 12 H 4.677877 4.831882 4.932253 5.578773 3.579289 13 H 4.588826 5.357602 4.705071 5.094664 3.565654 14 H 4.139813 4.676252 4.640879 4.627876 2.398150 11 12 13 14 11 H 0.000000 12 H 3.321933 0.000000 13 H 2.537354 3.093427 0.000000 14 H 3.089259 2.516478 1.780097 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 0.498051 0.079976 -0.431378 2 6 0 -0.811449 0.777187 -0.172338 3 6 0 -1.826852 -0.185864 0.412473 4 8 0 -2.860658 -0.500186 -0.118562 5 6 0 1.620518 0.286267 0.251895 6 6 0 2.920956 -0.415518 0.008270 7 1 0 3.253855 -0.946903 0.905438 8 1 0 2.841341 -1.138291 -0.805608 9 1 0 3.710923 0.298789 -0.244311 10 1 0 1.617128 1.028029 1.049142 11 1 0 0.491180 -0.657294 -1.231468 12 1 0 -1.541910 -0.618758 1.395373 13 1 0 -1.231992 1.199647 -1.087899 14 1 0 -0.662602 1.583985 0.554302 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9888856 1.3728791 1.3376882 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 211.1910267032 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= 2.47D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316745/Gau-297556.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 -0.000317 -0.000018 -0.000012 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) = -270.630386924 A.U. after 8 cycles NFock= 8 Conv=0.37D-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 0.000002039 -0.000003260 -0.000012487 2 6 -0.000001280 0.000002829 0.000014955 3 6 -0.000000312 -0.000001361 0.000001383 4 8 0.000001792 0.000001149 -0.000000084 5 6 -0.000002111 0.000000446 0.000003102 6 6 0.000000296 0.000001075 -0.000001201 7 1 0.000000704 -0.000000023 -0.000000221 8 1 0.000000139 -0.000000359 -0.000000184 9 1 0.000000801 0.000000158 0.000000546 10 1 0.000000401 0.000000261 -0.000000905 11 1 -0.000000959 0.000000690 0.000003715 12 1 -0.000001372 -0.000000243 -0.000002714 13 1 -0.000000332 0.000000628 -0.000003894 14 1 0.000000196 -0.000001989 -0.000002008 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014955 RMS 0.000003382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007371 RMS 0.000002084 Search for a local minimum. Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.02D-07 DEPred=-7.72D-08 R= 1.32D+00 Trust test= 1.32D+00 RLast= 1.54D-03 DXMaxT set to 1.51D-01 ITU= 0 0 1 1 -1 0 Eigenvalues --- 0.00120 0.00695 0.00796 0.01655 0.01730 Eigenvalues --- 0.03025 0.04321 0.05406 0.05805 0.07145 Eigenvalues --- 0.07294 0.09158 0.13257 0.15675 0.15999 Eigenvalues --- 0.16000 0.16002 0.16064 0.16144 0.17446 Eigenvalues --- 0.21999 0.22044 0.22167 0.30650 0.31291 Eigenvalues --- 0.32477 0.32627 0.34072 0.34290 0.34308 Eigenvalues --- 0.34646 0.34656 0.34932 0.35059 0.59513 Eigenvalues --- 1.02888 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 6 5 4 3 2 1 RFO step: Lambda=-1.41800560D-09. DIIS inversion failure, remove point 6. DIIS inversion failure, remove point 5. DIIS inversion failure, remove point 4. RFO-DIIS uses 3 points instead of 6 DidBck=F Rises=F RFO-DIIS coefs: 1.13060 -0.16353 0.03293 0.00000 0.00000 RFO-DIIS coefs: 0.00000 Iteration 1 RMS(Cart)= 0.00014579 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84590 0.00001 0.00003 0.00001 0.00003 2.84594 R2 2.51365 0.00000 -0.00000 0.00000 0.00000 2.51365 R3 2.05603 -0.00000 -0.00000 -0.00001 -0.00001 2.05603 R4 2.86623 -0.00000 -0.00000 0.00000 -0.00000 2.86623 R5 2.06455 -0.00000 -0.00001 -0.00000 -0.00001 2.06454 R6 2.07103 -0.00000 -0.00001 -0.00000 -0.00001 2.07102 R7 2.27518 -0.00000 0.00000 -0.00000 0.00000 2.27518 R8 2.09979 -0.00000 -0.00000 -0.00000 -0.00000 2.09979 R9 2.83017 0.00000 -0.00000 0.00000 0.00000 2.83018 R10 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R11 2.06845 0.00000 -0.00000 0.00000 0.00000 2.06846 R12 2.06243 0.00000 -0.00000 0.00000 0.00000 2.06243 R13 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 A1 2.18169 -0.00000 -0.00001 -0.00001 -0.00002 2.18168 A2 2.02052 -0.00000 0.00000 -0.00001 -0.00001 2.02051 A3 2.08078 0.00000 0.00001 0.00002 0.00003 2.08081 A4 1.93316 -0.00001 -0.00005 0.00001 -0.00004 1.93311 A5 1.94936 -0.00000 0.00002 -0.00003 -0.00001 1.94935 A6 1.91428 0.00000 -0.00002 0.00000 -0.00002 1.91426 A7 1.88699 0.00000 0.00003 0.00002 0.00005 1.88703 A8 1.87833 0.00000 0.00001 0.00000 0.00001 1.87834 A9 1.89996 -0.00000 0.00002 -0.00000 0.00002 1.89998 A10 2.17796 0.00000 0.00000 0.00002 0.00003 2.17799 A11 2.00067 -0.00000 -0.00001 -0.00003 -0.00003 2.00064 A12 2.10440 -0.00000 0.00000 0.00000 0.00001 2.10440 A13 2.18523 0.00000 0.00000 0.00001 0.00001 2.18524 A14 2.07041 0.00000 -0.00000 0.00000 0.00000 2.07041 A15 2.02749 -0.00000 -0.00000 -0.00001 -0.00001 2.02748 A16 1.93717 0.00000 -0.00001 0.00001 0.00000 1.93718 A17 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A18 1.93737 -0.00000 0.00001 -0.00001 -0.00000 1.93736 A19 1.88800 -0.00000 0.00000 -0.00000 -0.00000 1.88800 A20 1.86132 0.00000 -0.00000 0.00000 0.00000 1.86132 A21 1.88888 0.00000 -0.00000 0.00000 0.00000 1.88888 D1 -1.91992 0.00000 0.00002 0.00015 0.00017 -1.91975 D2 2.25883 0.00000 0.00000 0.00014 0.00014 2.25898 D3 0.15085 0.00000 -0.00002 0.00016 0.00014 0.15099 D4 1.20011 0.00000 0.00003 0.00008 0.00010 1.20022 D5 -0.90432 -0.00000 0.00001 0.00007 0.00008 -0.90424 D6 -3.01231 0.00000 -0.00001 0.00009 0.00008 -3.01223 D7 3.12890 -0.00000 0.00002 -0.00011 -0.00009 3.12881 D8 -0.02464 -0.00000 -0.00001 -0.00001 -0.00002 -0.02466 D9 0.00956 -0.00000 0.00001 -0.00003 -0.00003 0.00953 D10 3.13920 0.00000 -0.00002 0.00006 0.00004 3.13924 D11 -2.04060 0.00000 -0.00024 0.00001 -0.00023 -2.04083 D12 1.08227 -0.00000 -0.00026 -0.00000 -0.00026 1.08201 D13 0.10051 -0.00000 -0.00023 -0.00001 -0.00024 0.10027 D14 -3.05981 -0.00000 -0.00025 -0.00002 -0.00027 -3.06008 D15 2.15017 0.00000 -0.00019 -0.00000 -0.00019 2.14998 D16 -1.01015 0.00000 -0.00021 -0.00001 -0.00022 -1.01037 D17 -2.11638 0.00000 -0.00000 0.00008 0.00008 -2.11630 D18 -0.00884 0.00000 -0.00000 0.00008 0.00008 -0.00876 D19 2.09995 0.00000 -0.00000 0.00008 0.00008 2.10003 D20 1.03690 -0.00000 0.00002 -0.00002 0.00000 1.03691 D21 -3.13874 -0.00000 0.00002 -0.00002 0.00001 -3.13874 D22 -1.02996 -0.00000 0.00002 -0.00002 0.00001 -1.02995 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000660 0.001800 YES RMS Displacement 0.000146 0.001200 YES Predicted change in Energy=-1.616075D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.506 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3302 -DE/DX = 0.0 ! ! R3 R(1,11) 1.088 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5167 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0925 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0959 -DE/DX = 0.0 ! ! R7 R(3,4) 1.204 -DE/DX = 0.0 ! ! R8 R(3,12) 1.1112 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4977 -DE/DX = 0.0 ! ! R10 R(5,10) 1.089 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0946 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0914 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,5) 125.0017 -DE/DX = 0.0 ! ! A2 A(2,1,11) 115.7671 -DE/DX = 0.0 ! ! A3 A(5,1,11) 119.2199 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.7618 -DE/DX = 0.0 ! ! A5 A(1,2,13) 111.69 -DE/DX = 0.0 ! ! A6 A(1,2,14) 109.68 -DE/DX = 0.0 ! ! A7 A(3,2,13) 108.1164 -DE/DX = 0.0 ! ! A8 A(3,2,14) 107.6203 -DE/DX = 0.0 ! ! A9 A(13,2,14) 108.8598 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.7882 -DE/DX = 0.0 ! ! A11 A(2,3,12) 114.6299 -DE/DX = 0.0 ! ! A12 A(4,3,12) 120.5732 -DE/DX = 0.0 ! ! A13 A(1,5,6) 125.2045 -DE/DX = 0.0 ! ! A14 A(1,5,10) 118.6256 -DE/DX = 0.0 ! ! A15 A(6,5,10) 116.1666 -DE/DX = 0.0 ! ! A16 A(5,6,7) 110.9919 -DE/DX = 0.0 ! ! A17 A(5,6,8) 111.61 -DE/DX = 0.0 ! ! A18 A(5,6,9) 111.0029 -DE/DX = 0.0 ! ! A19 A(7,6,8) 108.1747 -DE/DX = 0.0 ! ! A20 A(7,6,9) 106.6459 -DE/DX = 0.0 ! ! A21 A(8,6,9) 108.2247 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -110.0033 -DE/DX = 0.0 ! ! D2 D(5,1,2,13) 129.4216 -DE/DX = 0.0 ! ! D3 D(5,1,2,14) 8.643 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 68.7613 -DE/DX = 0.0 ! ! D5 D(11,1,2,13) -51.8138 -DE/DX = 0.0 ! ! D6 D(11,1,2,14) -172.5924 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 179.2729 -DE/DX = 0.0 ! ! D8 D(2,1,5,10) -1.4118 -DE/DX = 0.0 ! ! D9 D(11,1,5,6) 0.5476 -DE/DX = 0.0 ! ! D10 D(11,1,5,10) 179.863 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -116.9177 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 62.0094 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 5.7588 -DE/DX = 0.0 ! ! D14 D(13,2,3,12) -175.3141 -DE/DX = 0.0 ! ! D15 D(14,2,3,4) 123.1955 -DE/DX = 0.0 ! ! D16 D(14,2,3,12) -57.8774 -DE/DX = 0.0 ! ! D17 D(1,5,6,7) -121.2595 -DE/DX = 0.0 ! ! D18 D(1,5,6,8) -0.5063 -DE/DX = 0.0 ! ! D19 D(1,5,6,9) 120.3183 -DE/DX = 0.0 ! ! D20 D(10,5,6,7) 59.4101 -DE/DX = 0.0 ! ! D21 D(10,5,6,8) -179.8367 -DE/DX = 0.0 ! ! D22 D(10,5,6,9) -59.0121 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.002109 0.001481 0.003405 2 6 0 -0.003431 0.005489 1.509385 3 6 0 1.414336 0.001267 2.048305 4 8 0 1.893869 -0.880545 2.713141 5 6 0 -0.370073 1.024780 -0.762631 6 6 0 -0.355956 1.031088 -2.260214 7 1 0 0.284515 1.831975 -2.642942 8 1 0 0.006502 0.083606 -2.662755 9 1 0 -1.358152 1.212386 -2.661229 10 1 0 -0.722679 1.936027 -0.281879 11 1 0 0.349607 -0.914456 -0.466822 12 1 0 2.019189 0.890032 1.767357 13 1 0 -0.523645 -0.865382 1.915023 14 1 0 -0.494845 0.914045 1.875612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505986 0.000000 3 C 2.487555 1.516745 0.000000 4 O 3.422772 2.415333 1.203973 0.000000 5 C 1.330169 2.517029 3.483253 4.564721 0.000000 6 C 2.511826 3.922500 4.770514 5.783625 1.497663 7 H 3.230482 4.545413 5.160986 6.215738 2.148399 8 H 2.667439 4.172884 4.917607 5.778581 2.153622 9 H 3.225743 4.548174 5.597607 6.621167 2.148528 10 H 2.084005 2.730004 3.706735 4.873350 1.088956 11 H 1.088007 2.208242 2.880635 3.535260 2.089516 12 H 2.826073 2.222601 1.111162 2.011257 3.482465 13 H 2.162807 1.092512 2.127115 2.545898 3.281177 14 H 2.140262 1.095940 2.123195 3.102896 2.643512 6 7 8 9 10 6 C 0.000000 7 H 1.094579 0.000000 8 H 1.091392 1.770445 0.000000 9 H 1.094568 1.755728 1.770996 0.000000 10 H 2.206176 2.569024 3.103504 2.566863 0.000000 11 H 2.738470 3.504656 2.436385 3.500760 3.051108 12 H 4.677877 4.831882 4.932253 5.578773 3.579289 13 H 4.588826 5.357602 4.705071 5.094664 3.565654 14 H 4.139813 4.676252 4.640879 4.627876 2.398150 11 12 13 14 11 H 0.000000 12 H 3.321933 0.000000 13 H 2.537354 3.093427 0.000000 14 H 3.089259 2.516478 1.780097 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 0.498051 0.079976 -0.431378 2 6 0 -0.811449 0.777187 -0.172338 3 6 0 -1.826852 -0.185864 0.412473 4 8 0 -2.860658 -0.500186 -0.118562 5 6 0 1.620518 0.286267 0.251895 6 6 0 2.920956 -0.415518 0.008270 7 1 0 3.253855 -0.946903 0.905438 8 1 0 2.841341 -1.138291 -0.805608 9 1 0 3.710923 0.298789 -0.244311 10 1 0 1.617128 1.028029 1.049142 11 1 0 0.491180 -0.657294 -1.231468 12 1 0 -1.541910 -0.618758 1.395373 13 1 0 -1.231992 1.199647 -1.087899 14 1 0 -0.662602 1.583985 0.554302 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9888856 1.3728791 1.3376882 ********************************************************************** 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 -- -19.13115 -10.26712 -10.19070 -10.18712 -10.18534 Alpha occ. eigenvalues -- -10.17686 -1.06129 -0.82568 -0.76386 -0.67948 Alpha occ. eigenvalues -- -0.59085 -0.56676 -0.49407 -0.47294 -0.45228 Alpha occ. eigenvalues -- -0.44293 -0.42514 -0.40846 -0.38617 -0.37910 Alpha occ. eigenvalues -- -0.35819 -0.28247 -0.25618 Alpha virt. eigenvalues -- -0.04729 0.00199 0.00524 0.01641 0.02261 Alpha virt. eigenvalues -- 0.02787 0.04479 0.05622 0.05687 0.06232 Alpha virt. eigenvalues -- 0.06633 0.08064 0.08976 0.09762 0.10073 Alpha virt. eigenvalues -- 0.11175 0.13250 0.13913 0.15355 0.15567 Alpha virt. eigenvalues -- 0.16681 0.17606 0.18846 0.19309 0.19963 Alpha virt. eigenvalues -- 0.20641 0.21187 0.21650 0.23730 0.24168 Alpha virt. eigenvalues -- 0.24703 0.26831 0.28496 0.29454 0.31013 Alpha virt. eigenvalues -- 0.31724 0.33192 0.38875 0.40708 0.41123 Alpha virt. eigenvalues -- 0.41440 0.43004 0.46855 0.46924 0.49032 Alpha virt. eigenvalues -- 0.51297 0.52019 0.52895 0.55466 0.57341 Alpha virt. eigenvalues -- 0.58711 0.58941 0.59753 0.60276 0.62118 Alpha virt. eigenvalues -- 0.64268 0.65407 0.65595 0.67972 0.69830 Alpha virt. eigenvalues -- 0.70481 0.70893 0.73398 0.74580 0.76392 Alpha virt. eigenvalues -- 0.77597 0.79499 0.82468 0.83694 0.84468 Alpha virt. eigenvalues -- 0.90281 0.92092 0.94207 0.99927 1.03753 Alpha virt. eigenvalues -- 1.06688 1.07898 1.09476 1.10931 1.12474 Alpha virt. eigenvalues -- 1.14263 1.15228 1.18132 1.19573 1.23969 Alpha virt. eigenvalues -- 1.28044 1.28269 1.31184 1.34844 1.37239 Alpha virt. eigenvalues -- 1.41616 1.44833 1.45775 1.47448 1.50277 Alpha virt. eigenvalues -- 1.55339 1.55687 1.60735 1.66429 1.68813 Alpha virt. eigenvalues -- 1.71250 1.78482 1.79947 1.84818 1.89343 Alpha virt. eigenvalues -- 1.91819 1.97980 2.03505 2.04692 2.08889 Alpha virt. eigenvalues -- 2.15064 2.19029 2.19385 2.24856 2.26796 Alpha virt. eigenvalues -- 2.30068 2.31610 2.33312 2.34857 2.36493 Alpha virt. eigenvalues -- 2.47120 2.48319 2.50530 2.54142 2.58847 Alpha virt. eigenvalues -- 2.62951 2.66300 2.70738 2.74193 2.78204 Alpha virt. eigenvalues -- 2.79782 2.80574 2.83964 2.88417 2.91789 Alpha virt. eigenvalues -- 2.98263 2.99951 3.12800 3.16736 3.18954 Alpha virt. eigenvalues -- 3.19944 3.21078 3.26399 3.28354 3.31485 Alpha virt. eigenvalues -- 3.32460 3.34445 3.35089 3.39180 3.44101 Alpha virt. eigenvalues -- 3.45139 3.46191 3.49606 3.53803 3.54909 Alpha virt. eigenvalues -- 3.55129 3.62080 3.64401 3.66457 3.72127 Alpha virt. eigenvalues -- 3.74250 3.79746 3.82671 3.86544 3.94801 Alpha virt. eigenvalues -- 4.00130 4.20145 4.25580 4.30347 4.37805 Alpha virt. eigenvalues -- 4.39617 4.47054 4.91021 5.05221 5.18231 Alpha virt. eigenvalues -- 5.97204 6.79086 6.83202 7.01531 7.18725 Alpha virt. eigenvalues -- 7.20850 23.72241 23.93717 23.98778 24.03058 Alpha virt. eigenvalues -- 24.20679 49.94930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284292 -0.075192 -0.046548 -0.056473 0.522310 0.063743 2 C -0.075192 5.319057 0.287336 -0.006915 0.098401 -0.094499 3 C -0.046548 0.287336 4.828800 0.440137 0.021556 0.008318 4 O -0.056473 -0.006915 0.440137 8.029984 -0.002395 -0.000663 5 C 0.522310 0.098401 0.021556 -0.002395 4.949932 0.119219 6 C 0.063743 -0.094499 0.008318 -0.000663 0.119219 5.241388 7 H -0.016000 0.003221 0.000383 -0.000003 -0.011946 0.387934 8 H 0.006034 -0.000937 0.001911 -0.000014 -0.084268 0.441594 9 H -0.012085 -0.001344 -0.000659 0.000003 -0.029632 0.406972 10 H -0.047474 -0.015598 0.004929 -0.000067 0.388290 -0.025868 11 H 0.374052 -0.028505 0.011966 0.001572 -0.038244 -0.007084 12 H -0.004015 -0.081475 0.396223 -0.068708 0.017400 0.005638 13 H -0.031434 0.437249 -0.066361 0.002394 0.003318 -0.001678 14 H -0.101529 0.442582 -0.016384 0.000006 0.004140 0.004501 7 8 9 10 11 12 1 C -0.016000 0.006034 -0.012085 -0.047474 0.374052 -0.004015 2 C 0.003221 -0.000937 -0.001344 -0.015598 -0.028505 -0.081475 3 C 0.000383 0.001911 -0.000659 0.004929 0.011966 0.396223 4 O -0.000003 -0.000014 0.000003 -0.000067 0.001572 -0.068708 5 C -0.011946 -0.084268 -0.029632 0.388290 -0.038244 0.017400 6 C 0.387934 0.441594 0.406972 -0.025868 -0.007084 0.005638 7 H 0.576080 -0.027567 -0.037246 -0.002199 0.000097 -0.000096 8 H -0.027567 0.562263 -0.027440 0.006522 0.006679 -0.000008 9 H -0.037246 -0.027440 0.576471 -0.002674 -0.000103 0.000015 10 H -0.002199 0.006522 -0.002674 0.602912 0.008391 -0.000360 11 H 0.000097 0.006679 -0.000103 0.008391 0.584148 0.000227 12 H -0.000096 -0.000008 0.000015 -0.000360 0.000227 0.642025 13 H -0.000037 -0.000001 0.000094 0.000111 -0.004317 0.006426 14 H -0.000069 0.000061 0.000014 0.006459 0.006804 -0.000430 13 14 1 C -0.031434 -0.101529 2 C 0.437249 0.442582 3 C -0.066361 -0.016384 4 O 0.002394 0.000006 5 C 0.003318 0.004140 6 C -0.001678 0.004501 7 H -0.000037 -0.000069 8 H -0.000001 0.000061 9 H 0.000094 0.000014 10 H 0.000111 0.006459 11 H -0.004317 0.006804 12 H 0.006426 -0.000430 13 H 0.556538 -0.034081 14 H -0.034081 0.576902 Mulliken charges: 1 1 C 0.140320 2 C -0.283379 3 C 0.128393 4 O -0.338859 5 C 0.041919 6 C -0.549515 7 H 0.127448 8 H 0.115172 9 H 0.127615 10 H 0.076625 11 H 0.084318 12 H 0.087140 13 H 0.131779 14 H 0.111024 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.224638 2 C -0.040576 3 C 0.215533 4 O -0.338859 5 C 0.118544 6 C -0.179280 Electronic spatial extent (au): = 886.6427 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0545 Y= 0.9321 Z= 0.8724 Tot= 3.3106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9995 YY= -37.2549 ZZ= -36.3028 XY= -3.1825 XZ= -1.3212 YZ= 0.9278 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1471 YY= 2.5975 ZZ= 3.5496 XY= -3.1825 XZ= -1.3212 YZ= 0.9278 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.6713 YYY= -0.4616 ZZZ= 0.2654 XYY= -2.4575 XXY= 7.9064 XXZ= 5.9933 XZZ= -4.0756 YZZ= -0.9991 YYZ= 0.4765 XYZ= 1.7675 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1079.9283 YYYY= -114.7650 ZZZZ= -88.4976 XXXY= -19.6721 XXXZ= -7.4370 YYYX= 1.7431 YYYZ= 3.1688 ZZZX= 1.4765 ZZZY= 1.0900 XXYY= -184.7025 XXZZ= -175.4368 YYZZ= -31.0730 XXYZ= -0.4180 YYXZ= 1.3676 ZZXY= -0.6855 N-N= 2.111910267032D+02 E-N=-1.052634449725D+03 KE= 2.694815197328D+02 B after Tr= 0.001684 0.001701 0.009911 Rot= 0.999996 0.000946 0.002115 -0.001746 Ang= 0.33 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 O,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 C,5,B5,1,A4,2,D3,0 H,6,B6,5,A5,1,D4,0 H,6,B7,5,A6,1,D5,0 H,6,B8,5,A7,1,D6,0 H,5,B9,1,A8,2,D7,0 H,1,B10,2,A9,3,D8,0 H,3,B11,4,A10,2,D9,0 H,2,B12,1,A11,5,D10,0 H,2,B13,1,A12,5,D11,0 Variables: B1=1.50598613 B2=1.51674517 B3=1.20397286 B4=1.33016866 B5=1.49766343 B6=1.09457912 B7=1.09139175 B8=1.09456797 B9=1.08895625 B10=1.08800668 B11=1.11116218 B12=1.09251165 B13=1.09593981 A1=110.76178203 A2=124.78818718 A3=125.00171982 A4=125.20446492 A5=110.99187866 A6=111.60999416 A7=111.00290953 A8=118.6256347 A9=115.76713333 A10=120.57317061 A11=111.68996951 A12=109.67997511 D1=-116.91769831 D2=-110.00334894 D3=179.2728921 D4=-121.25952573 D5=-0.50629224 D6=120.31828008 D7=-1.41179492 D8=68.76127453 D9=-178.86722272 D10=129.42157072 D11=8.64295589 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 3\\0,1\C,-0.00 21085585,0.0014807988,0.0034051224\C,-0.0034311864,0.0054890903,1.5093 853326\C,1.414336066,0.00126688,2.0483047107\O,1.8938688838,-0.8805446 69,2.7131410206\C,-0.3700725146,1.0247795097,-0.7626307397\C,-0.355955 7787,1.0310878173,-2.2602143529\H,0.2845151195,1.8319750403,-2.6429415 831\H,0.0065020865,0.0836064064,-2.6627553217\H,-1.3581522265,1.212385 6222,-2.6612285931\H,-0.722679032,1.9360270919,-0.2818790333\H,0.34960 72554,-0.9144562312,-0.4668223629\H,2.0191885147,0.8900318843,1.767356 8814\H,-0.5236452389,-0.8653824467,1.9150228637\H,-0.4948449677,0.9140 452225,1.8756124793\\Version=ES64L-G16RevC.01\State=1-A\HF=-270.630386 9\RMSD=3.692e-09\RMSF=3.382e-06\Dipole=-0.6546805,0.7729593,-0.8187567 \Quadrupole=-0.6436381,1.32019,-0.6765519,1.5914388,-3.097425,3.065219 2\PG=C01 [X(C5H8O1)]\\@ The archive entry for this job was punched. IT IS DOUBTED WHETHER A MAN EVER BRINGS HIS FACULTIES TO BEAR WITH THEIR FULL FORCE ON A SUBJECT UNTIL HE WRITES UPON IT. -- CICERO Job cpu time: 0 days 0 hours 14 minutes 32.1 seconds. Elapsed time: 0 days 0 hours 0 minutes 57.2 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 4 Scr= 1 Normal termination of Gaussian 16 at Sun Jan 11 21:21:52 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-1704971/316745/Gau-297556.chk" -------------- C5H8O Isomer 3 -------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0021085585,0.0014807988,0.0034051224 C,0,-0.0034311864,0.0054890903,1.5093853326 C,0,1.414336066,0.00126688,2.0483047107 O,0,1.8938688838,-0.880544669,2.7131410206 C,0,-0.3700725146,1.0247795097,-0.7626307397 C,0,-0.3559557787,1.0310878173,-2.2602143529 H,0,0.2845151195,1.8319750403,-2.6429415831 H,0,0.0065020865,0.0836064064,-2.6627553217 H,0,-1.3581522265,1.2123856222,-2.6612285931 H,0,-0.722679032,1.9360270919,-0.2818790333 H,0,0.3496072554,-0.9144562312,-0.4668223629 H,0,2.0191885147,0.8900318843,1.7673568814 H,0,-0.5236452389,-0.8653824467,1.9150228637 H,0,-0.4948449677,0.9140452225,1.8756124793 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.506 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.3302 calculate D2E/DX2 analytically ! ! R3 R(1,11) 1.088 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.5167 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0925 calculate D2E/DX2 analytically ! ! R6 R(2,14) 1.0959 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.204 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.1112 calculate D2E/DX2 analytically ! ! R9 R(5,6) 1.4977 calculate D2E/DX2 analytically ! ! R10 R(5,10) 1.089 calculate D2E/DX2 analytically ! ! R11 R(6,7) 1.0946 calculate D2E/DX2 analytically ! ! R12 R(6,8) 1.0914 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0946 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 125.0017 calculate D2E/DX2 analytically ! ! A2 A(2,1,11) 115.7671 calculate D2E/DX2 analytically ! ! A3 A(5,1,11) 119.2199 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 110.7618 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 111.69 calculate D2E/DX2 analytically ! ! A6 A(1,2,14) 109.68 calculate D2E/DX2 analytically ! ! A7 A(3,2,13) 108.1164 calculate D2E/DX2 analytically ! ! A8 A(3,2,14) 107.6203 calculate D2E/DX2 analytically ! ! A9 A(13,2,14) 108.8598 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 124.7882 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 114.6299 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 120.5732 calculate D2E/DX2 analytically ! ! A13 A(1,5,6) 125.2045 calculate D2E/DX2 analytically ! ! A14 A(1,5,10) 118.6256 calculate D2E/DX2 analytically ! ! A15 A(6,5,10) 116.1666 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 110.9919 calculate D2E/DX2 analytically ! ! A17 A(5,6,8) 111.61 calculate D2E/DX2 analytically ! ! A18 A(5,6,9) 111.0029 calculate D2E/DX2 analytically ! ! A19 A(7,6,8) 108.1747 calculate D2E/DX2 analytically ! ! A20 A(7,6,9) 106.6459 calculate D2E/DX2 analytically ! ! A21 A(8,6,9) 108.2247 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -110.0033 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,13) 129.4216 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,14) 8.643 calculate D2E/DX2 analytically ! ! D4 D(11,1,2,3) 68.7613 calculate D2E/DX2 analytically ! ! D5 D(11,1,2,13) -51.8138 calculate D2E/DX2 analytically ! ! D6 D(11,1,2,14) -172.5924 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,6) 179.2729 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,10) -1.4118 calculate D2E/DX2 analytically ! ! D9 D(11,1,5,6) 0.5476 calculate D2E/DX2 analytically ! ! D10 D(11,1,5,10) 179.863 calculate D2E/DX2 analytically ! ! D11 D(1,2,3,4) -116.9177 calculate D2E/DX2 analytically ! ! D12 D(1,2,3,12) 62.0094 calculate D2E/DX2 analytically ! ! D13 D(13,2,3,4) 5.7588 calculate D2E/DX2 analytically ! ! D14 D(13,2,3,12) -175.3141 calculate D2E/DX2 analytically ! ! D15 D(14,2,3,4) 123.1955 calculate D2E/DX2 analytically ! ! D16 D(14,2,3,12) -57.8774 calculate D2E/DX2 analytically ! ! D17 D(1,5,6,7) -121.2595 calculate D2E/DX2 analytically ! ! D18 D(1,5,6,8) -0.5063 calculate D2E/DX2 analytically ! ! D19 D(1,5,6,9) 120.3183 calculate D2E/DX2 analytically ! ! D20 D(10,5,6,7) 59.4101 calculate D2E/DX2 analytically ! ! D21 D(10,5,6,8) -179.8367 calculate D2E/DX2 analytically ! ! D22 D(10,5,6,9) -59.0121 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 -0.002109 0.001481 0.003405 2 6 0 -0.003431 0.005489 1.509385 3 6 0 1.414336 0.001267 2.048305 4 8 0 1.893869 -0.880545 2.713141 5 6 0 -0.370073 1.024780 -0.762631 6 6 0 -0.355956 1.031088 -2.260214 7 1 0 0.284515 1.831975 -2.642942 8 1 0 0.006502 0.083606 -2.662755 9 1 0 -1.358152 1.212386 -2.661229 10 1 0 -0.722679 1.936027 -0.281879 11 1 0 0.349607 -0.914456 -0.466822 12 1 0 2.019189 0.890032 1.767357 13 1 0 -0.523645 -0.865382 1.915023 14 1 0 -0.494845 0.914045 1.875612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.505986 0.000000 3 C 2.487555 1.516745 0.000000 4 O 3.422772 2.415333 1.203973 0.000000 5 C 1.330169 2.517029 3.483253 4.564721 0.000000 6 C 2.511826 3.922500 4.770514 5.783625 1.497663 7 H 3.230482 4.545413 5.160986 6.215738 2.148399 8 H 2.667439 4.172884 4.917607 5.778581 2.153622 9 H 3.225743 4.548174 5.597607 6.621167 2.148528 10 H 2.084005 2.730004 3.706735 4.873350 1.088956 11 H 1.088007 2.208242 2.880635 3.535260 2.089516 12 H 2.826073 2.222601 1.111162 2.011257 3.482465 13 H 2.162807 1.092512 2.127115 2.545898 3.281177 14 H 2.140262 1.095940 2.123195 3.102896 2.643512 6 7 8 9 10 6 C 0.000000 7 H 1.094579 0.000000 8 H 1.091392 1.770445 0.000000 9 H 1.094568 1.755728 1.770996 0.000000 10 H 2.206176 2.569024 3.103504 2.566863 0.000000 11 H 2.738470 3.504656 2.436385 3.500760 3.051108 12 H 4.677877 4.831882 4.932253 5.578773 3.579289 13 H 4.588826 5.357602 4.705071 5.094664 3.565654 14 H 4.139813 4.676252 4.640879 4.627876 2.398150 11 12 13 14 11 H 0.000000 12 H 3.321933 0.000000 13 H 2.537354 3.093427 0.000000 14 H 3.089259 2.516478 1.780097 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 0.498051 0.079976 -0.431378 2 6 0 -0.811449 0.777187 -0.172338 3 6 0 -1.826852 -0.185864 0.412473 4 8 0 -2.860658 -0.500186 -0.118562 5 6 0 1.620518 0.286267 0.251895 6 6 0 2.920956 -0.415518 0.008270 7 1 0 3.253855 -0.946903 0.905438 8 1 0 2.841341 -1.138291 -0.805608 9 1 0 3.710923 0.298789 -0.244311 10 1 0 1.617128 1.028029 1.049142 11 1 0 0.491180 -0.657294 -1.231468 12 1 0 -1.541910 -0.618758 1.395373 13 1 0 -1.231992 1.199647 -1.087899 14 1 0 -0.662602 1.583985 0.554302 --------------------------------------------------------------------- Rotational constants (GHZ): 13.9888856 1.3728791 1.3376882 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 211.1910267032 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= 2.47D-05 NBF= 210 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 210 Initial guess from the checkpoint file: "/scratch/webmo-1704971/316745/Gau-297556.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) = -270.630386924 A.U. after 1 cycles NFock= 1 Conv=0.12D-08 -V/T= 2.0043 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 0.56485599D+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=262211191. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 9.56D-15 2.22D-09 XBig12= 7.95D+01 3.55D+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= 1.47D+01 6.49D-01. 42 vectors produced by pass 2 Test12= 9.56D-15 2.22D-09 XBig12= 2.13D-01 6.82D-02. 42 vectors produced by pass 3 Test12= 9.56D-15 2.22D-09 XBig12= 9.11D-04 3.30D-03. 42 vectors produced by pass 4 Test12= 9.56D-15 2.22D-09 XBig12= 1.97D-06 1.78D-04. 24 vectors produced by pass 5 Test12= 9.56D-15 2.22D-09 XBig12= 2.15D-09 5.34D-06. 7 vectors produced by pass 6 Test12= 9.56D-15 2.22D-09 XBig12= 2.18D-12 1.55D-07. 2 vectors produced by pass 7 Test12= 9.56D-15 2.22D-09 XBig12= 2.38D-15 6.18D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-15 Solved reduced A of dimension 243 with 45 vectors. Isotropic polarizability for W= 0.000000 66.75 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 -- -19.13115 -10.26712 -10.19070 -10.18712 -10.18534 Alpha occ. eigenvalues -- -10.17686 -1.06129 -0.82568 -0.76386 -0.67948 Alpha occ. eigenvalues -- -0.59085 -0.56676 -0.49407 -0.47294 -0.45228 Alpha occ. eigenvalues -- -0.44293 -0.42514 -0.40846 -0.38617 -0.37910 Alpha occ. eigenvalues -- -0.35819 -0.28247 -0.25618 Alpha virt. eigenvalues -- -0.04729 0.00199 0.00524 0.01641 0.02261 Alpha virt. eigenvalues -- 0.02787 0.04479 0.05622 0.05687 0.06232 Alpha virt. eigenvalues -- 0.06633 0.08064 0.08976 0.09762 0.10073 Alpha virt. eigenvalues -- 0.11175 0.13250 0.13913 0.15355 0.15567 Alpha virt. eigenvalues -- 0.16681 0.17606 0.18846 0.19309 0.19963 Alpha virt. eigenvalues -- 0.20641 0.21187 0.21650 0.23730 0.24168 Alpha virt. eigenvalues -- 0.24703 0.26831 0.28496 0.29454 0.31013 Alpha virt. eigenvalues -- 0.31724 0.33192 0.38875 0.40708 0.41123 Alpha virt. eigenvalues -- 0.41440 0.43004 0.46855 0.46924 0.49032 Alpha virt. eigenvalues -- 0.51297 0.52019 0.52895 0.55466 0.57341 Alpha virt. eigenvalues -- 0.58711 0.58941 0.59753 0.60276 0.62118 Alpha virt. eigenvalues -- 0.64268 0.65407 0.65595 0.67972 0.69830 Alpha virt. eigenvalues -- 0.70481 0.70893 0.73398 0.74580 0.76392 Alpha virt. eigenvalues -- 0.77597 0.79499 0.82468 0.83694 0.84468 Alpha virt. eigenvalues -- 0.90281 0.92092 0.94207 0.99927 1.03753 Alpha virt. eigenvalues -- 1.06688 1.07898 1.09476 1.10931 1.12474 Alpha virt. eigenvalues -- 1.14263 1.15228 1.18132 1.19573 1.23969 Alpha virt. eigenvalues -- 1.28044 1.28269 1.31184 1.34844 1.37239 Alpha virt. eigenvalues -- 1.41616 1.44833 1.45775 1.47448 1.50277 Alpha virt. eigenvalues -- 1.55339 1.55687 1.60735 1.66429 1.68813 Alpha virt. eigenvalues -- 1.71250 1.78482 1.79947 1.84818 1.89343 Alpha virt. eigenvalues -- 1.91819 1.97980 2.03505 2.04692 2.08889 Alpha virt. eigenvalues -- 2.15064 2.19029 2.19385 2.24856 2.26796 Alpha virt. eigenvalues -- 2.30068 2.31610 2.33312 2.34857 2.36493 Alpha virt. eigenvalues -- 2.47120 2.48319 2.50530 2.54142 2.58847 Alpha virt. eigenvalues -- 2.62951 2.66300 2.70738 2.74193 2.78204 Alpha virt. eigenvalues -- 2.79782 2.80574 2.83964 2.88417 2.91789 Alpha virt. eigenvalues -- 2.98263 2.99951 3.12800 3.16736 3.18954 Alpha virt. eigenvalues -- 3.19944 3.21078 3.26399 3.28354 3.31485 Alpha virt. eigenvalues -- 3.32460 3.34445 3.35089 3.39180 3.44101 Alpha virt. eigenvalues -- 3.45139 3.46191 3.49606 3.53803 3.54909 Alpha virt. eigenvalues -- 3.55129 3.62080 3.64401 3.66457 3.72127 Alpha virt. eigenvalues -- 3.74250 3.79746 3.82671 3.86544 3.94801 Alpha virt. eigenvalues -- 4.00130 4.20145 4.25580 4.30347 4.37805 Alpha virt. eigenvalues -- 4.39617 4.47054 4.91021 5.05221 5.18231 Alpha virt. eigenvalues -- 5.97204 6.79086 6.83202 7.01531 7.18725 Alpha virt. eigenvalues -- 7.20850 23.72241 23.93717 23.98778 24.03058 Alpha virt. eigenvalues -- 24.20679 49.94930 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.284293 -0.075192 -0.046548 -0.056473 0.522310 0.063743 2 C -0.075192 5.319057 0.287336 -0.006915 0.098401 -0.094499 3 C -0.046548 0.287336 4.828801 0.440137 0.021556 0.008318 4 O -0.056473 -0.006915 0.440137 8.029984 -0.002395 -0.000663 5 C 0.522310 0.098401 0.021556 -0.002395 4.949931 0.119219 6 C 0.063743 -0.094499 0.008318 -0.000663 0.119219 5.241388 7 H -0.016000 0.003221 0.000383 -0.000003 -0.011946 0.387934 8 H 0.006034 -0.000937 0.001911 -0.000014 -0.084268 0.441594 9 H -0.012085 -0.001344 -0.000659 0.000003 -0.029632 0.406972 10 H -0.047474 -0.015598 0.004929 -0.000067 0.388290 -0.025868 11 H 0.374052 -0.028505 0.011966 0.001572 -0.038244 -0.007084 12 H -0.004015 -0.081475 0.396223 -0.068708 0.017400 0.005638 13 H -0.031434 0.437249 -0.066361 0.002394 0.003318 -0.001678 14 H -0.101529 0.442582 -0.016384 0.000006 0.004140 0.004501 7 8 9 10 11 12 1 C -0.016000 0.006034 -0.012085 -0.047474 0.374052 -0.004015 2 C 0.003221 -0.000937 -0.001344 -0.015598 -0.028505 -0.081475 3 C 0.000383 0.001911 -0.000659 0.004929 0.011966 0.396223 4 O -0.000003 -0.000014 0.000003 -0.000067 0.001572 -0.068708 5 C -0.011946 -0.084268 -0.029632 0.388290 -0.038244 0.017400 6 C 0.387934 0.441594 0.406972 -0.025868 -0.007084 0.005638 7 H 0.576080 -0.027567 -0.037246 -0.002199 0.000097 -0.000096 8 H -0.027567 0.562263 -0.027440 0.006522 0.006679 -0.000008 9 H -0.037246 -0.027440 0.576471 -0.002674 -0.000103 0.000015 10 H -0.002199 0.006522 -0.002674 0.602912 0.008391 -0.000360 11 H 0.000097 0.006679 -0.000103 0.008391 0.584148 0.000227 12 H -0.000096 -0.000008 0.000015 -0.000360 0.000227 0.642025 13 H -0.000037 -0.000001 0.000094 0.000111 -0.004317 0.006426 14 H -0.000069 0.000061 0.000014 0.006459 0.006804 -0.000430 13 14 1 C -0.031434 -0.101529 2 C 0.437249 0.442582 3 C -0.066361 -0.016384 4 O 0.002394 0.000006 5 C 0.003318 0.004140 6 C -0.001678 0.004501 7 H -0.000037 -0.000069 8 H -0.000001 0.000061 9 H 0.000094 0.000014 10 H 0.000111 0.006459 11 H -0.004317 0.006804 12 H 0.006426 -0.000430 13 H 0.556538 -0.034081 14 H -0.034081 0.576902 Mulliken charges: 1 1 C 0.140320 2 C -0.283379 3 C 0.128393 4 O -0.338859 5 C 0.041919 6 C -0.549515 7 H 0.127448 8 H 0.115172 9 H 0.127615 10 H 0.076625 11 H 0.084318 12 H 0.087140 13 H 0.131779 14 H 0.111024 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.224638 2 C -0.040576 3 C 0.215533 4 O -0.338859 5 C 0.118545 6 C -0.179280 APT charges: 1 1 C -0.030663 2 C -0.073922 3 C 0.792192 4 O -0.688446 5 C 0.057817 6 C 0.045116 7 H -0.015374 8 H -0.010762 9 H -0.015474 10 H 0.001308 11 H 0.009392 12 H -0.059276 13 H -0.012312 14 H 0.000404 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.021271 2 C -0.085830 3 C 0.732916 4 O -0.688446 5 C 0.059125 6 C 0.003506 Electronic spatial extent (au): = 886.6427 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 3.0545 Y= 0.9321 Z= 0.8724 Tot= 3.3106 Quadrupole moment (field-independent basis, Debye-Ang): XX= -45.9995 YY= -37.2549 ZZ= -36.3028 XY= -3.1825 XZ= -1.3212 YZ= 0.9278 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.1471 YY= 2.5975 ZZ= 3.5496 XY= -3.1825 XZ= -1.3212 YZ= 0.9278 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 35.6713 YYY= -0.4616 ZZZ= 0.2654 XYY= -2.4575 XXY= 7.9064 XXZ= 5.9933 XZZ= -4.0756 YZZ= -0.9991 YYZ= 0.4765 XYZ= 1.7675 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1079.9282 YYYY= -114.7650 ZZZZ= -88.4976 XXXY= -19.6721 XXXZ= -7.4370 YYYX= 1.7431 YYYZ= 3.1688 ZZZX= 1.4765 ZZZY= 1.0900 XXYY= -184.7025 XXZZ= -175.4368 YYZZ= -31.0730 XXYZ= -0.4180 YYXZ= 1.3676 ZZXY= -0.6855 N-N= 2.111910267032D+02 E-N=-1.052634451022D+03 KE= 2.694815203183D+02 Exact polarizability: 91.402 1.603 52.697 7.392 0.574 56.157 Approx polarizability: 118.660 6.482 75.273 17.783 3.297 84.746 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.6350 -0.0002 0.0004 0.0008 1.4992 5.5805 Low frequencies --- 56.7723 79.1410 181.7089 Diagonal vibrational polarizability: 20.3062515 43.7725364 14.8606288 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 -- 56.7721 79.1348 181.7086 Red. masses -- 4.6470 2.2604 1.5919 Frc consts -- 0.0088 0.0083 0.0310 IR Inten -- 6.8362 2.0875 1.6055 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.12 0.02 0.03 0.11 -0.16 0.00 -0.09 0.02 2 6 0.03 -0.19 -0.02 -0.01 0.01 -0.12 0.01 -0.04 -0.02 3 6 -0.04 -0.17 -0.09 0.09 -0.05 -0.03 -0.08 0.10 0.05 4 8 -0.25 0.26 0.07 -0.02 0.01 0.15 -0.00 -0.01 -0.02 5 6 0.07 0.02 -0.01 -0.06 -0.06 0.05 -0.01 -0.08 0.04 6 6 0.14 0.15 0.01 -0.03 -0.02 0.09 0.06 0.08 -0.05 7 1 0.22 0.24 0.04 -0.22 -0.28 -0.00 -0.03 -0.27 -0.22 8 1 0.20 0.09 0.06 0.10 0.22 -0.13 0.23 0.42 -0.36 9 1 0.05 0.22 -0.05 0.03 0.03 0.44 0.05 0.24 0.36 10 1 0.00 0.06 -0.04 -0.17 -0.24 0.22 -0.06 -0.14 0.10 11 1 0.14 -0.16 0.05 0.14 0.29 -0.32 0.03 -0.04 -0.03 12 1 0.09 -0.53 -0.29 0.29 -0.14 -0.13 -0.23 0.33 0.20 13 1 0.07 -0.14 -0.01 -0.09 -0.03 -0.10 0.06 -0.11 -0.08 14 1 -0.03 -0.22 0.03 -0.05 0.03 -0.14 0.05 0.02 -0.11 4 5 6 A A A Frequencies -- 213.4372 277.6485 368.9115 Red. masses -- 1.4560 2.4860 2.8911 Frc consts -- 0.0391 0.1129 0.2318 IR Inten -- 2.1516 1.8852 4.1566 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.04 0.08 0.09 0.17 -0.11 -0.17 0.11 2 6 -0.01 -0.01 0.03 -0.03 -0.02 -0.12 0.03 0.06 -0.04 3 6 -0.00 -0.04 -0.00 -0.02 -0.01 -0.06 0.18 -0.02 -0.07 4 8 -0.01 -0.00 -0.01 -0.05 -0.03 0.03 0.12 0.07 0.01 5 6 0.06 0.14 -0.10 0.08 0.07 0.17 -0.13 -0.04 0.07 6 6 -0.02 -0.05 0.03 -0.04 -0.07 -0.12 -0.13 0.07 -0.04 7 1 -0.41 -0.41 -0.04 0.10 -0.22 -0.27 -0.01 -0.05 -0.16 8 1 0.04 0.20 -0.20 -0.33 0.04 -0.19 -0.12 0.22 -0.17 9 1 0.22 -0.17 0.48 0.01 -0.15 -0.23 -0.21 0.19 0.02 10 1 0.13 0.29 -0.24 0.22 0.04 0.20 -0.11 0.14 -0.10 11 1 -0.06 -0.16 0.18 0.20 0.07 0.19 -0.17 -0.35 0.29 12 1 0.01 -0.10 -0.04 0.04 0.03 -0.06 0.41 -0.30 -0.26 13 1 -0.01 0.00 0.04 0.06 -0.27 -0.28 0.07 0.02 -0.07 14 1 -0.02 -0.02 0.05 -0.28 0.17 -0.27 0.09 0.08 -0.07 7 8 9 A A A Frequencies -- 451.0085 539.7411 795.3431 Red. masses -- 3.3209 2.0110 1.4805 Frc consts -- 0.3980 0.3452 0.5518 IR Inten -- 13.8388 7.3668 3.5349 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.01 0.10 0.08 -0.07 -0.05 0.05 0.09 -0.11 2 6 -0.05 0.23 -0.03 0.15 -0.02 0.00 -0.00 0.01 -0.02 3 6 -0.04 0.06 -0.17 -0.03 0.06 -0.10 -0.02 -0.04 0.04 4 8 -0.12 -0.14 0.09 -0.07 -0.08 0.06 -0.01 0.01 -0.01 5 6 0.06 -0.12 -0.04 -0.02 0.07 0.05 -0.02 -0.06 0.09 6 6 0.18 -0.02 0.02 -0.11 0.03 -0.01 0.01 -0.03 0.03 7 1 0.18 0.03 0.05 -0.08 -0.05 -0.07 0.33 -0.12 -0.14 8 1 0.40 -0.02 -0.01 -0.29 0.06 -0.02 -0.00 0.13 -0.11 9 1 0.07 0.13 0.13 -0.05 -0.06 -0.08 -0.20 0.18 -0.04 10 1 0.18 -0.02 -0.13 -0.11 0.07 0.04 0.14 0.43 -0.37 11 1 -0.26 -0.10 0.18 0.20 -0.06 -0.05 -0.07 -0.40 0.34 12 1 0.28 -0.05 -0.30 -0.02 0.25 -0.01 -0.11 0.02 0.09 13 1 0.17 0.42 -0.04 0.31 0.47 0.15 -0.20 0.11 0.11 14 1 -0.08 0.09 0.14 0.32 -0.35 0.33 0.05 -0.07 0.06 10 11 12 A A A Frequencies -- 837.5602 888.2915 989.9633 Red. masses -- 1.8362 1.9270 1.4154 Frc consts -- 0.7590 0.8959 0.8173 IR Inten -- 3.7954 0.2289 20.6351 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.04 0.05 0.00 0.12 0.06 -0.06 0.00 -0.00 2 6 -0.13 -0.13 -0.05 0.15 -0.04 0.03 0.08 0.01 0.06 3 6 0.10 0.01 -0.09 0.02 -0.05 -0.05 0.04 -0.06 -0.06 4 8 0.06 0.05 0.03 -0.03 -0.00 0.02 -0.02 0.01 0.02 5 6 -0.01 0.00 0.00 0.02 -0.09 -0.06 -0.06 -0.00 -0.00 6 6 0.04 -0.02 -0.01 -0.15 0.01 -0.03 0.08 0.00 0.05 7 1 0.02 0.02 0.02 -0.19 0.28 0.15 0.21 -0.25 -0.15 8 1 0.12 -0.04 0.00 0.33 -0.07 0.01 -0.29 0.11 -0.01 9 1 0.02 0.01 0.03 -0.32 0.29 0.21 0.14 -0.14 -0.18 10 1 0.08 0.00 0.01 0.30 -0.01 -0.14 -0.29 0.25 -0.23 11 1 -0.02 0.03 0.05 -0.16 0.08 0.10 -0.29 0.25 -0.23 12 1 -0.03 0.55 0.18 -0.18 0.22 0.13 -0.17 0.25 0.13 13 1 -0.08 0.26 0.11 0.29 -0.23 -0.12 0.19 -0.23 -0.10 14 1 -0.29 -0.49 0.40 -0.17 0.09 -0.03 -0.22 0.14 -0.03 13 14 15 A A A Frequencies -- 1003.1025 1057.1964 1071.8525 Red. masses -- 1.1187 2.8273 1.5521 Frc consts -- 0.6632 1.8618 1.0506 IR Inten -- 35.2575 25.8796 0.8630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.05 0.05 0.11 0.00 -0.08 -0.01 -0.02 0.03 2 6 -0.03 -0.01 -0.02 -0.10 -0.13 0.19 0.00 -0.00 -0.00 3 6 -0.02 0.03 0.03 0.00 0.23 -0.11 -0.00 0.00 0.00 4 8 0.01 -0.00 -0.01 0.02 -0.04 0.02 0.00 -0.00 0.00 5 6 0.00 -0.02 0.02 0.07 -0.07 -0.02 0.04 0.11 -0.10 6 6 -0.02 -0.02 0.00 -0.06 0.04 0.05 -0.04 -0.11 0.10 7 1 0.07 0.01 -0.01 0.03 -0.05 -0.04 0.58 -0.10 -0.14 8 1 0.08 -0.01 -0.02 -0.25 0.12 -0.01 0.08 0.23 -0.21 9 1 -0.13 0.12 0.05 -0.09 0.04 -0.06 -0.48 0.34 -0.09 10 1 0.25 0.42 -0.39 -0.02 0.05 -0.14 -0.10 -0.25 0.23 11 1 0.27 0.49 -0.45 -0.13 -0.12 0.03 0.01 0.05 -0.04 12 1 0.10 -0.11 -0.07 0.36 -0.13 -0.38 0.00 -0.01 -0.00 13 1 -0.02 0.05 0.00 -0.02 -0.42 0.01 0.01 0.00 -0.00 14 1 0.06 -0.06 0.03 -0.46 0.10 0.01 0.01 -0.00 -0.00 16 17 18 A A A Frequencies -- 1075.4179 1143.0060 1223.1304 Red. masses -- 2.9101 2.1335 1.2811 Frc consts -- 1.9829 1.6422 1.1292 IR Inten -- 1.7292 7.7907 9.2894 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 -0.15 -0.01 0.04 -0.09 -0.06 -0.07 0.04 0.03 2 6 -0.11 0.19 0.00 -0.02 0.06 0.13 0.00 -0.03 0.03 3 6 0.05 -0.14 -0.02 0.06 -0.01 -0.11 0.04 0.01 -0.09 4 8 -0.01 0.03 0.01 -0.03 -0.00 0.02 -0.03 -0.01 0.01 5 6 0.16 -0.09 -0.05 -0.09 0.12 0.09 0.03 -0.03 -0.02 6 6 -0.11 0.09 0.05 0.02 -0.10 -0.09 0.00 0.04 0.04 7 1 -0.11 -0.00 -0.01 0.01 0.16 0.08 0.01 -0.08 -0.03 8 1 -0.37 0.15 0.03 0.52 -0.21 -0.03 -0.19 0.08 0.02 9 1 -0.07 0.02 -0.04 -0.05 0.08 0.16 0.03 -0.03 -0.07 10 1 0.09 -0.12 -0.03 -0.08 0.13 0.07 0.31 -0.08 0.03 11 1 0.14 -0.01 -0.15 0.32 -0.10 -0.05 0.04 0.06 0.01 12 1 -0.29 0.34 0.29 -0.17 0.24 0.06 -0.11 0.12 -0.01 13 1 -0.31 0.11 0.05 -0.31 -0.28 0.10 -0.49 -0.17 0.19 14 1 -0.38 0.16 0.09 -0.03 0.27 -0.12 0.66 0.05 -0.21 19 20 21 A A A Frequencies -- 1287.1336 1337.3900 1346.9591 Red. masses -- 1.3875 1.2794 1.2773 Frc consts -- 1.3544 1.3483 1.3654 IR Inten -- 0.3324 4.2948 6.6846 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 -0.04 -0.02 0.06 0.06 -0.08 -0.04 -0.07 2 6 -0.15 -0.01 0.08 0.04 0.01 0.01 0.06 0.02 0.01 3 6 0.02 -0.06 -0.01 -0.01 0.01 -0.00 -0.01 0.01 0.01 4 8 0.00 0.02 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 5 6 -0.01 -0.01 -0.01 -0.05 -0.06 -0.09 -0.07 0.03 0.00 6 6 0.00 0.00 0.02 0.02 0.01 0.02 0.01 0.03 0.04 7 1 0.03 -0.04 -0.02 -0.03 -0.09 -0.03 0.08 -0.13 -0.08 8 1 -0.03 0.02 -0.00 -0.04 0.02 0.01 -0.02 0.04 0.03 9 1 -0.01 -0.00 -0.03 0.00 -0.02 -0.10 0.09 -0.10 -0.11 10 1 0.14 0.00 -0.02 -0.32 -0.02 -0.14 0.81 -0.15 0.17 11 1 0.24 -0.08 0.04 0.86 -0.11 0.21 0.22 -0.10 -0.02 12 1 0.07 0.18 0.08 -0.03 -0.03 -0.02 0.00 -0.05 -0.01 13 1 0.72 0.07 -0.28 -0.06 -0.03 0.04 0.07 -0.06 -0.04 14 1 0.41 0.13 -0.20 -0.16 0.02 0.05 -0.35 -0.00 0.11 22 23 24 A A A Frequencies -- 1409.5142 1416.6896 1461.0219 Red. masses -- 1.1763 1.2549 1.0979 Frc consts -- 1.3769 1.4839 1.3808 IR Inten -- 3.4970 2.7109 8.9209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.01 0.01 0.01 -0.01 -0.00 0.01 2 6 0.04 0.01 0.02 -0.01 -0.00 -0.00 0.02 -0.09 0.01 3 6 -0.03 -0.05 0.05 0.00 0.01 -0.01 0.00 -0.01 -0.00 4 8 -0.05 0.00 -0.06 0.01 -0.00 0.01 -0.00 0.00 -0.00 5 6 0.00 -0.00 -0.00 0.02 -0.02 -0.01 -0.00 -0.00 -0.00 6 6 -0.01 0.01 0.00 -0.13 0.06 0.02 -0.00 0.00 0.00 7 1 0.05 -0.01 -0.03 0.50 -0.09 -0.29 0.01 -0.00 -0.00 8 1 0.05 -0.01 0.01 0.50 -0.11 0.09 0.00 0.01 -0.01 9 1 0.04 -0.05 0.01 0.37 -0.45 0.05 0.01 -0.01 -0.01 10 1 -0.02 -0.01 0.00 -0.08 0.00 -0.03 0.03 0.00 -0.01 11 1 0.02 -0.01 0.01 -0.02 0.02 0.01 -0.00 0.02 -0.02 12 1 0.84 0.49 0.06 -0.09 -0.05 -0.01 0.04 0.05 0.01 13 1 -0.14 -0.11 0.04 -0.01 0.01 -0.00 -0.01 0.62 0.34 14 1 0.02 0.01 0.03 0.04 -0.01 -0.01 -0.23 0.43 -0.49 25 26 27 A A A Frequencies -- 1479.4248 1491.1456 1717.9388 Red. masses -- 1.0437 1.0551 5.6822 Frc consts -- 1.3459 1.3823 9.8805 IR Inten -- 7.6942 11.1474 4.5344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 0.00 -0.03 0.00 -0.01 -0.40 -0.02 -0.18 2 6 -0.00 0.00 -0.00 0.01 0.00 0.00 0.05 -0.01 0.02 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.07 -0.02 -0.04 4 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.05 0.02 0.03 5 6 -0.00 -0.01 0.01 0.01 -0.01 -0.01 0.42 0.01 0.18 6 6 -0.01 -0.04 0.03 -0.01 -0.03 -0.04 -0.06 0.01 -0.01 7 1 -0.09 0.39 0.30 0.41 0.45 0.11 -0.19 -0.03 0.02 8 1 0.18 0.51 -0.47 -0.44 0.08 -0.07 0.19 -0.05 0.02 9 1 0.14 -0.31 -0.35 0.22 -0.05 0.58 -0.15 0.09 -0.09 10 1 0.01 0.03 -0.03 0.02 -0.01 -0.00 -0.43 0.21 0.07 11 1 0.00 0.01 -0.01 0.11 -0.03 0.01 0.39 -0.21 -0.08 12 1 -0.00 -0.00 -0.00 -0.01 -0.00 -0.00 -0.01 0.02 -0.03 13 1 -0.00 -0.01 -0.00 0.02 -0.01 -0.01 0.11 -0.06 -0.04 14 1 0.01 -0.01 0.01 -0.03 0.00 0.01 -0.11 0.03 0.00 28 29 30 A A A Frequencies -- 1796.2108 2875.7023 3014.8036 Red. masses -- 9.6700 1.0832 1.0368 Frc consts -- 18.3819 5.2775 5.5522 IR Inten -- 268.9767 87.7894 27.7018 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.03 -0.00 -0.00 -0.00 0.00 -0.00 -0.00 2 6 -0.02 -0.02 -0.02 -0.00 0.00 0.00 -0.00 0.00 0.00 3 6 0.59 0.20 0.28 -0.02 0.03 -0.07 0.00 0.00 -0.00 4 8 -0.40 -0.12 -0.20 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 5 6 0.08 -0.00 0.03 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.05 0.01 -0.00 7 1 -0.02 -0.00 0.00 0.00 0.00 -0.00 0.18 -0.31 0.53 8 1 0.03 -0.00 0.00 0.00 0.00 0.00 -0.04 -0.28 -0.32 9 1 -0.02 0.01 -0.01 -0.00 -0.00 0.00 0.45 0.43 -0.15 10 1 -0.07 0.04 0.01 0.00 -0.00 -0.00 -0.00 -0.01 -0.02 11 1 0.13 -0.04 -0.01 0.00 0.01 0.01 -0.00 0.01 0.01 12 1 -0.22 -0.28 0.22 0.24 -0.40 0.88 0.00 -0.00 0.00 13 1 0.21 0.09 -0.05 -0.01 0.01 -0.02 0.01 -0.01 0.02 14 1 -0.16 -0.06 0.08 -0.00 -0.03 -0.03 -0.01 -0.03 -0.03 31 32 33 A A A Frequencies -- 3018.2940 3056.2291 3079.3246 Red. masses -- 1.0602 1.0993 1.1006 Frc consts -- 5.6907 6.0499 6.1486 IR Inten -- 10.1632 15.8767 10.8356 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 0.01 0.01 2 6 0.00 -0.07 -0.01 -0.00 -0.00 -0.00 -0.03 0.00 -0.08 3 6 -0.00 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 4 8 0.00 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 0.00 5 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 -0.00 0.02 0.06 -0.06 -0.00 -0.00 -0.00 7 1 0.01 -0.02 0.02 0.22 -0.33 0.58 0.00 -0.00 0.00 8 1 -0.00 -0.01 -0.01 0.01 0.02 -0.01 0.00 0.01 0.01 9 1 0.02 0.02 -0.01 -0.51 -0.46 0.15 0.01 0.01 -0.00 10 1 0.00 -0.02 -0.02 -0.00 -0.00 0.00 0.00 -0.01 -0.01 11 1 0.00 -0.02 -0.03 0.00 0.00 -0.00 -0.00 -0.10 -0.10 12 1 0.00 -0.01 0.02 0.00 -0.00 0.00 0.01 -0.02 0.04 13 1 -0.18 0.17 -0.40 0.00 -0.00 0.00 0.33 -0.34 0.74 14 1 0.13 0.64 0.58 0.00 0.00 0.00 0.06 0.34 0.29 34 35 36 A A A Frequencies -- 3091.2712 3113.2783 3125.9253 Red. masses -- 1.0977 1.0924 1.0873 Frc consts -- 6.1801 6.2384 6.2598 IR Inten -- 5.9895 13.0596 31.6293 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 0.01 0.02 0.03 -0.00 -0.05 -0.06 2 6 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 -0.01 3 6 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 4 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 0.00 0.02 0.02 -0.01 -0.05 -0.05 0.00 -0.02 -0.02 6 6 -0.03 -0.05 -0.06 -0.01 -0.02 -0.02 -0.00 -0.01 -0.01 7 1 0.07 -0.14 0.21 0.04 -0.06 0.10 0.01 -0.02 0.03 8 1 0.07 0.55 0.62 0.02 0.21 0.23 0.01 0.09 0.10 9 1 0.19 0.17 -0.08 0.09 0.08 -0.03 0.03 0.03 -0.01 10 1 -0.00 -0.26 -0.29 -0.00 0.57 0.62 -0.00 0.25 0.27 11 1 0.00 0.01 0.01 -0.00 -0.27 -0.29 0.01 0.61 0.67 12 1 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 13 1 -0.00 0.00 -0.01 -0.02 0.02 -0.04 0.04 -0.04 0.08 14 1 -0.00 -0.02 -0.01 -0.00 -0.02 -0.01 0.01 0.07 0.06 ------------------- - 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 8 and mass 15.99491 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 84.05751 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 129.012507 1314.566752 1349.149403 X 0.999871 -0.015935 -0.001763 Y 0.016013 0.998015 0.060909 Z 0.000789 -0.060929 0.998142 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.67136 0.06589 0.06420 Rotational constants (GHZ): 13.98889 1.37288 1.33769 Zero-point vibrational energy 307269.7 (Joules/Mol) 73.43922 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 81.68 113.86 261.44 307.09 399.47 (Kelvin) 530.78 648.90 776.57 1144.32 1205.06 1278.05 1424.34 1443.24 1521.07 1542.16 1547.29 1644.53 1759.81 1851.90 1924.21 1937.97 2027.98 2038.30 2102.08 2128.56 2145.43 2471.73 2584.35 4137.49 4337.63 4342.65 4397.23 4430.46 4447.65 4479.31 4497.51 Zero-point correction= 0.117033 (Hartree/Particle) Thermal correction to Energy= 0.124305 Thermal correction to Enthalpy= 0.125249 Thermal correction to Gibbs Free Energy= 0.085287 Sum of electronic and zero-point Energies= -270.513354 Sum of electronic and thermal Energies= -270.506082 Sum of electronic and thermal Enthalpies= -270.505138 Sum of electronic and thermal Free Energies= -270.545100 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 78.003 24.164 84.107 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.200 Rotational 0.889 2.981 26.928 Vibrational 76.225 18.203 17.979 Vibration 1 0.596 1.975 4.566 Vibration 2 0.600 1.963 3.912 Vibration 3 0.630 1.865 2.311 Vibration 4 0.644 1.820 2.014 Vibration 5 0.679 1.715 1.548 Vibration 6 0.741 1.536 1.084 Vibration 7 0.810 1.359 0.793 Vibration 8 0.895 1.162 0.566 Q Log10(Q) Ln(Q) Total Bot 0.589799D-39 -39.229296 -90.328792 Total V=0 0.399973D+15 14.602030 33.622417 Vib (Bot) 0.113711D-51 -51.944197 -119.605934 Vib (Bot) 1 0.363872D+01 0.560949 1.291632 Vib (Bot) 2 0.260278D+01 0.415438 0.956581 Vib (Bot) 3 0.110469D+01 0.043240 0.099565 Vib (Bot) 4 0.929269D+00 -0.031859 -0.073357 Vib (Bot) 5 0.693320D+00 -0.159066 -0.366264 Vib (Bot) 6 0.493869D+00 -0.306388 -0.705485 Vib (Bot) 7 0.379919D+00 -0.420309 -0.967798 Vib (Bot) 8 0.293610D+00 -0.532229 -1.225502 Vib (V=0) 0.771132D+02 1.887129 4.345274 Vib (V=0) 1 0.417291D+01 0.620439 1.428614 Vib (V=0) 2 0.315037D+01 0.498362 1.147521 Vib (V=0) 3 0.171258D+01 0.233650 0.537998 Vib (V=0) 4 0.155524D+01 0.191799 0.441633 Vib (V=0) 5 0.135481D+01 0.131877 0.303658 Vib (V=0) 6 0.120278D+01 0.080188 0.184640 Vib (V=0) 7 0.112796D+01 0.052295 0.120414 Vib (V=0) 8 0.107983D+01 0.033357 0.076807 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302914D+08 7.481319 17.226373 Rotational 0.171231D+06 5.233583 12.050770 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000002039 -0.000003237 -0.000012516 2 6 -0.000001297 0.000002838 0.000014942 3 6 -0.000000333 -0.000001328 0.000001356 4 8 0.000001816 0.000001105 -0.000000048 5 6 -0.000002111 0.000000429 0.000003119 6 6 0.000000310 0.000001067 -0.000001187 7 1 0.000000700 -0.000000027 -0.000000219 8 1 0.000000135 -0.000000349 -0.000000181 9 1 0.000000793 0.000000159 0.000000541 10 1 0.000000406 0.000000253 -0.000000910 11 1 -0.000000960 0.000000691 0.000003716 12 1 -0.000001360 -0.000000233 -0.000002719 13 1 -0.000000336 0.000000618 -0.000003887 14 1 0.000000196 -0.000001987 -0.000002007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014942 RMS 0.000003382 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007371 RMS 0.000002083 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 --- 0.00113 0.00218 0.00232 0.01660 0.02143 Eigenvalues --- 0.03044 0.04002 0.04824 0.04907 0.05640 Eigenvalues --- 0.05768 0.07664 0.10055 0.11346 0.12082 Eigenvalues --- 0.12458 0.13550 0.14104 0.14430 0.15609 Eigenvalues --- 0.16875 0.18151 0.21571 0.25727 0.29522 Eigenvalues --- 0.30432 0.31268 0.32560 0.32807 0.33324 Eigenvalues --- 0.33745 0.34226 0.34472 0.34726 0.61401 Eigenvalues --- 0.85924 Angle between quadratic step and forces= 74.57 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00030504 RMS(Int)= 0.00000004 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 2.84590 0.00001 0.00000 0.00004 0.00004 2.84594 R2 2.51365 0.00000 0.00000 -0.00000 -0.00000 2.51365 R3 2.05603 -0.00000 0.00000 -0.00001 -0.00001 2.05603 R4 2.86623 -0.00000 0.00000 0.00000 0.00000 2.86623 R5 2.06455 -0.00000 0.00000 -0.00001 -0.00001 2.06454 R6 2.07103 -0.00000 0.00000 -0.00001 -0.00001 2.07102 R7 2.27518 -0.00000 0.00000 -0.00000 -0.00000 2.27518 R8 2.09979 -0.00000 0.00000 0.00000 0.00000 2.09979 R9 2.83017 0.00000 0.00000 0.00000 0.00000 2.83018 R10 2.05783 -0.00000 0.00000 -0.00000 -0.00000 2.05783 R11 2.06845 0.00000 0.00000 0.00000 0.00000 2.06846 R12 2.06243 0.00000 0.00000 0.00000 0.00000 2.06243 R13 2.06843 -0.00000 0.00000 -0.00000 -0.00000 2.06843 A1 2.18169 -0.00000 0.00000 -0.00002 -0.00002 2.18167 A2 2.02052 -0.00000 0.00000 -0.00002 -0.00002 2.02050 A3 2.08078 0.00000 0.00000 0.00003 0.00003 2.08081 A4 1.93316 -0.00001 0.00000 -0.00005 -0.00005 1.93311 A5 1.94936 -0.00000 0.00000 -0.00001 -0.00001 1.94935 A6 1.91428 0.00000 0.00000 -0.00001 -0.00001 1.91427 A7 1.88699 0.00000 0.00000 0.00006 0.00006 1.88704 A8 1.87833 0.00000 0.00000 -0.00000 -0.00000 1.87833 A9 1.89996 -0.00000 0.00000 0.00001 0.00001 1.89997 A10 2.17796 0.00000 0.00000 0.00004 0.00004 2.17800 A11 2.00067 -0.00000 0.00000 -0.00005 -0.00005 2.00062 A12 2.10440 -0.00000 0.00000 0.00001 0.00001 2.10441 A13 2.18523 0.00000 0.00000 0.00001 0.00001 2.18524 A14 2.07041 0.00000 0.00000 0.00000 0.00000 2.07041 A15 2.02749 -0.00000 0.00000 -0.00001 -0.00001 2.02748 A16 1.93717 0.00000 0.00000 -0.00001 -0.00001 1.93717 A17 1.94796 0.00000 0.00000 0.00000 0.00000 1.94796 A18 1.93737 -0.00000 0.00000 0.00000 0.00000 1.93737 A19 1.88800 -0.00000 0.00000 -0.00000 -0.00000 1.88800 A20 1.86132 0.00000 0.00000 0.00000 0.00000 1.86132 A21 1.88888 0.00000 0.00000 0.00001 0.00001 1.88888 D1 -1.91992 0.00000 0.00000 0.00047 0.00047 -1.91946 D2 2.25883 0.00000 0.00000 0.00043 0.00043 2.25927 D3 0.15085 0.00000 0.00000 0.00043 0.00043 0.15127 D4 1.20011 0.00000 0.00000 0.00039 0.00039 1.20050 D5 -0.90432 -0.00000 0.00000 0.00035 0.00035 -0.90397 D6 -3.01231 0.00000 0.00000 0.00035 0.00035 -3.01196 D7 3.12890 -0.00000 0.00000 -0.00012 -0.00012 3.12878 D8 -0.02464 -0.00000 0.00000 -0.00007 -0.00007 -0.02471 D9 0.00956 -0.00000 0.00000 -0.00004 -0.00004 0.00952 D10 3.13920 0.00000 0.00000 0.00002 0.00002 3.13922 D11 -2.04060 0.00000 0.00000 -0.00026 -0.00026 -2.04086 D12 1.08227 -0.00000 0.00000 -0.00029 -0.00029 1.08198 D13 0.10051 -0.00000 0.00000 -0.00027 -0.00027 0.10024 D14 -3.05981 -0.00000 0.00000 -0.00029 -0.00029 -3.06010 D15 2.15017 0.00000 0.00000 -0.00023 -0.00023 2.14994 D16 -1.01015 0.00000 0.00000 -0.00025 -0.00025 -1.01041 D17 -2.11638 0.00000 0.00000 0.00017 0.00017 -2.11621 D18 -0.00884 0.00000 0.00000 0.00016 0.00016 -0.00867 D19 2.09995 0.00000 0.00000 0.00017 0.00017 2.10012 D20 1.03690 -0.00000 0.00000 0.00012 0.00012 1.03702 D21 -3.13874 -0.00000 0.00000 0.00011 0.00011 -3.13863 D22 -1.02996 -0.00000 0.00000 0.00012 0.00012 -1.02983 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000844 0.001800 YES RMS Displacement 0.000305 0.001200 YES Predicted change in Energy=-2.597859D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.506 -DE/DX = 0.0 ! ! R2 R(1,5) 1.3302 -DE/DX = 0.0 ! ! R3 R(1,11) 1.088 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5167 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0925 -DE/DX = 0.0 ! ! R6 R(2,14) 1.0959 -DE/DX = 0.0 ! ! R7 R(3,4) 1.204 -DE/DX = 0.0 ! ! R8 R(3,12) 1.1112 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4977 -DE/DX = 0.0 ! ! R10 R(5,10) 1.089 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0946 -DE/DX = 0.0 ! ! R12 R(6,8) 1.0914 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0946 -DE/DX = 0.0 ! ! A1 A(2,1,5) 125.0017 -DE/DX = 0.0 ! ! A2 A(2,1,11) 115.7671 -DE/DX = 0.0 ! ! A3 A(5,1,11) 119.2199 -DE/DX = 0.0 ! ! A4 A(1,2,3) 110.7618 -DE/DX = 0.0 ! ! A5 A(1,2,13) 111.69 -DE/DX = 0.0 ! ! A6 A(1,2,14) 109.68 -DE/DX = 0.0 ! ! A7 A(3,2,13) 108.1164 -DE/DX = 0.0 ! ! A8 A(3,2,14) 107.6203 -DE/DX = 0.0 ! ! A9 A(13,2,14) 108.8598 -DE/DX = 0.0 ! ! A10 A(2,3,4) 124.7882 -DE/DX = 0.0 ! ! A11 A(2,3,12) 114.6299 -DE/DX = 0.0 ! ! A12 A(4,3,12) 120.5732 -DE/DX = 0.0 ! ! A13 A(1,5,6) 125.2045 -DE/DX = 0.0 ! ! A14 A(1,5,10) 118.6256 -DE/DX = 0.0 ! ! A15 A(6,5,10) 116.1666 -DE/DX = 0.0 ! ! A16 A(5,6,7) 110.9919 -DE/DX = 0.0 ! ! A17 A(5,6,8) 111.61 -DE/DX = 0.0 ! ! A18 A(5,6,9) 111.0029 -DE/DX = 0.0 ! ! A19 A(7,6,8) 108.1747 -DE/DX = 0.0 ! ! A20 A(7,6,9) 106.6459 -DE/DX = 0.0 ! ! A21 A(8,6,9) 108.2247 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -110.0033 -DE/DX = 0.0 ! ! D2 D(5,1,2,13) 129.4216 -DE/DX = 0.0 ! ! D3 D(5,1,2,14) 8.643 -DE/DX = 0.0 ! ! D4 D(11,1,2,3) 68.7613 -DE/DX = 0.0 ! ! D5 D(11,1,2,13) -51.8138 -DE/DX = 0.0 ! ! D6 D(11,1,2,14) -172.5924 -DE/DX = 0.0 ! ! D7 D(2,1,5,6) 179.2729 -DE/DX = 0.0 ! ! D8 D(2,1,5,10) -1.4118 -DE/DX = 0.0 ! ! D9 D(11,1,5,6) 0.5476 -DE/DX = 0.0 ! ! D10 D(11,1,5,10) 179.863 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) -116.9177 -DE/DX = 0.0 ! ! D12 D(1,2,3,12) 62.0094 -DE/DX = 0.0 ! ! D13 D(13,2,3,4) 5.7588 -DE/DX = 0.0 ! ! D14 D(13,2,3,12) -175.3141 -DE/DX = 0.0 ! ! D15 D(14,2,3,4) 123.1955 -DE/DX = 0.0 ! ! D16 D(14,2,3,12) -57.8774 -DE/DX = 0.0 ! ! D17 D(1,5,6,7) -121.2595 -DE/DX = 0.0 ! ! D18 D(1,5,6,8) -0.5063 -DE/DX = 0.0 ! ! D19 D(1,5,6,9) 120.3183 -DE/DX = 0.0 ! ! D20 D(10,5,6,7) 59.4101 -DE/DX = 0.0 ! ! D21 D(10,5,6,8) -179.8367 -DE/DX = 0.0 ! ! D22 D(10,5,6,9) -59.0121 -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 0.130247D+01 0.331056D+01 0.110428D+02 x -0.654680D+00 -0.166403D+01 -0.555061D+01 y 0.772960D+00 0.196467D+01 0.655342D+01 z -0.818757D+00 -0.208107D+01 -0.694171D+01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.667519D+02 0.989162D+01 0.110059D+02 aniso 0.393547D+02 0.583177D+01 0.648872D+01 xx 0.575554D+02 0.852882D+01 0.948960D+01 yx -0.624029D+01 -0.924716D+00 -0.102889D+01 yy 0.639465D+02 0.947589D+01 0.105434D+02 zx 0.113353D+02 0.167971D+01 0.186893D+01 zy -0.151851D+02 -0.225020D+01 -0.250369D+01 zz 0.787540D+02 0.116701D+02 0.129848D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00608831 -0.00528209 -0.00038149 6 -1.43728245 -1.69966946 -1.78360585 6 0.31292115 -2.78851642 -3.77521101 8 0.14181323 -2.39405917 -6.00939205 6 0.48824406 -0.53441632 2.40671453 6 1.93546007 1.13084660 4.17938158 1 3.59875716 0.15221060 4.92384076 1 2.56856281 2.86011722 3.25071170 1 0.77904292 1.65893771 5.81101789 1 -0.21596085 -2.30114264 3.19248426 1 0.68507488 1.75689535 -0.80306612 1 1.85309117 -3.99911977 -3.01927242 1 -2.95456586 -0.68469828 -2.74799280 1 -2.25525199 -3.28592976 -0.73296169 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.130247D+01 0.331056D+01 0.110428D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.130247D+01 0.331056D+01 0.110428D+02 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 0.667519D+02 0.989162D+01 0.110059D+02 aniso 0.393547D+02 0.583177D+01 0.648872D+01 xx 0.543629D+02 0.805575D+01 0.896323D+01 yx 0.776086D+00 0.115004D+00 0.127959D+00 yy 0.554939D+02 0.822335D+01 0.914971D+01 zx 0.796029D+01 0.117959D+01 0.131247D+01 zy 0.570862D+01 0.845931D+00 0.941225D+00 zz 0.903990D+02 0.133958D+02 0.149048D+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 3\\0,1\C,-0.0021085585,0.0014807988,0.0034 051224\C,-0.0034311864,0.0054890903,1.5093853326\C,1.414336066,0.00126 688,2.0483047107\O,1.8938688838,-0.880544669,2.7131410206\C,-0.3700725 146,1.0247795097,-0.7626307397\C,-0.3559557787,1.0310878173,-2.2602143 529\H,0.2845151195,1.8319750403,-2.6429415831\H,0.0065020865,0.0836064 064,-2.6627553217\H,-1.3581522265,1.2123856222,-2.6612285931\H,-0.7226 79032,1.9360270919,-0.2818790333\H,0.3496072554,-0.9144562312,-0.46682 23629\H,2.0191885147,0.8900318843,1.7673568814\H,-0.5236452389,-0.8653 824467,1.9150228637\H,-0.4948449677,0.9140452225,1.8756124793\\Version =ES64L-G16RevC.01\State=1-A\HF=-270.6303869\RMSD=1.185e-09\RMSF=3.382e -06\ZeroPoint=0.1170328\Thermal=0.124305\ETot=-270.5060819\HTot=-270.5 051377\GTot=-270.5450999\Dipole=-0.6546804,0.7729596,-0.8187571\Dipole Deriv=-0.2923155,-0.0561083,-0.1142848,-0.0793838,0.0132912,0.097117,0 .0531504,-0.0219827,0.1870363,-0.1891636,0.11722,-0.2596456,0.0159742, 0.1051124,0.0372377,-0.1820576,0.1202202,-0.1377161,1.0073404,-0.21038 71,0.6739643,-0.0809449,0.8312328,-0.4962973,0.3616434,-0.436061,0.538 0016,-0.6559955,0.2099552,-0.360068,0.2587139,-0.7531427,0.4435398,-0. 2499716,0.3031913,-0.6561988,-0.1683168,-0.1150148,0.0029439,-0.141283 7,0.0693135,-0.0235133,0.0128743,-0.0713443,0.2724557,0.1459109,0.0276 917,-0.0121862,0.0532109,0.0551458,0.0861996,-0.0098305,0.0273469,-0.0 657101,0.0224477,-0.1001561,0.0729881,-0.0869262,-0.0226696,0.0492832, -0.0076577,0.0593627,-0.0458998,0.0484519,0.058105,0.0360794,0.0561045 ,-0.0818829,-0.0970248,0.0004622,-0.0025448,0.0011464,-0.091402,0.0411 743,-0.0919596,0.0266669,0.0897066,-0.0110738,-0.0510722,0.0429503,-0. 0447265,0.0966083,0.0713191,0.021883,0.0665878,-0.0426928,-0.0599,0.03 71101,-0.0844241,-0.0499926,0.1120724,0.0687353,0.0225355,0.0592517,-0 .0333303,-0.0532357,0.0094068,-0.0575767,-0.0505664,-0.0820732,-0.1048 555,-0.0186807,-0.1205141,-0.1610661,0.069676,0.0313335,0.06996,0.0653 116,0.023207,-0.0436171,0.0182548,-0.0756505,-0.0183252,0.0524402,-0.0 055893,0.0680741,-0.0418182,0.023228,0.0359384,0.0081761,0.0481935,-0. 0506926,-0.0944485,0.0001983,-0.0171721,0.0286771\Polar=57.5553599,-6. 2402936,63.946489,11.3352631,-15.185115,78.7539753\Quadrupole=-0.64363 8,1.3201904,-0.6765524,1.5914392,-3.0974256,3.0652192\PG=C01 [X(C5H8O1 )]\NImag=0\\0.21924415,-0.20685215,0.70010464,0.03646722,-0.09664968,0 .60912950,-0.06727901,0.00033361,0.01648849,0.45265181,-0.00076572,-0. 08294694,-0.00782431,0.01086462,0.59671244,-0.00233902,-0.00322909,-0. 19485346,-0.04563227,-0.02267853,0.44338807,0.00562621,0.00145096,-0.0 2203231,-0.16392233,-0.02187975,-0.00579900,0.53216880,-0.00139720,-0. 00225772,0.00560407,-0.02502966,-0.08827874,-0.01337694,-0.05687941,0. 71815863,-0.03324486,0.00382802,-0.02625724,-0.01400814,-0.00741657,-0 .07614748,0.15056144,-0.30413871,0.43502801,-0.00723114,0.00321127,0.0 0361240,-0.01540999,0.03522398,-0.03603427,-0.20074898,0.17707960,-0.1 4947482,0.19785191,0.00488177,-0.00047713,-0.00471407,0.01939162,0.004 88419,0.02158423,0.17939974,-0.45267128,0.28203266,-0.21441625,0.48011 271,0.00068161,-0.00034688,0.00478553,-0.02696776,0.02462029,-0.001463 80,-0.15028316,0.28170374,-0.27434515,0.18431437,-0.33427703,0.2741621 7,-0.09341077,0.11271176,-0.06632094,0.00447670,-0.00020299,-0.0007632 9,-0.00138008,0.00071517,-0.00030058,0.00063241,-0.00047143,0.00034094 ,0.22554907,0.11191363,-0.35833771,0.18204314,0.00139468,0.00178670,0. 00520410,-0.00099092,-0.00058905,-0.00302737,-0.00095513,0.00145677,0. 00047611,-0.20598464,0.69912011,-0.06506195,0.18086746,-0.24131317,-0. 01096424,0.02583648,-0.02715572,0.00567983,0.00193176,-0.00155494,-0.0 0266592,0.00041803,-0.00050628,0.03081006,-0.10030896,0.62911807,0.005 70766,0.00080123,-0.01062276,0.01202570,0.00716539,0.00115752,-0.00120 102,-0.00010381,0.00210990,0.00092009,-0.00074214,0.00016412,-0.073477 63,0.00600873,0.00473332,0.53052990,0.00141751,0.00232250,0.02699865,0 .00623056,-0.00027404,0.00153654,-0.00237044,0.00032613,0.00129733,0.0 0129350,-0.00097033,0.00020850,0.00598776,-0.08688923,-0.00899690,-0.0 1612942,0.56618629,-0.00201315,0.00604848,-0.02421515,0.00025063,0.000 33665,0.00196027,0.00033651,0.00009825,-0.00026219,-0.00026685,0.00008 874,-0.00004862,0.00287263,-0.00343724,-0.21659190,-0.00276768,0.00863 344,0.48046590,-0.00007663,0.00056490,-0.00045927,-0.00032474,-0.00022 120,-0.00023648,-0.00003224,0.00000328,-0.00008610,0.00002190,-0.00002 498,0.00005458,0.00147473,0.00201361,-0.00080590,-0.13242474,-0.110388 94,0.05227681,0.14293791,-0.00068166,0.00115230,0.00010229,0.00028709, 0.00011022,0.00018559,-0.00015296,-0.00010367,0.00003902,0.00004226,0. 00005726,-0.00000085,0.00253075,0.00050211,0.00293761,-0.10995546,-0.1 8415856,0.05975163,0.12236339,0.19764633,0.00086037,-0.00199973,-0.002 75719,-0.00324299,-0.00065537,-0.00097941,0.00145612,0.00009716,-0.000 52114,-0.00073151,0.00040806,-0.00019792,0.01859070,0.02782603,-0.0143 0024,0.05292153,0.06202636,-0.07359890,-0.05616492,-0.07025938,0.08338 697,-0.00023785,-0.00052572,-0.00064263,-0.00013463,-0.00017384,-0.000 01570,0.00001504,0.00000248,-0.00008544,0.00000683,-0.00002743,0.00003 806,-0.00089994,-0.00018548,0.00046510,-0.07648458,0.07640781,0.031348 08,0.00706277,-0.01671083,-0.00796700,0.07741490,-0.00062933,0.0011221 1,0.00151636,-0.00027625,0.00029808,0.00004133,0.00025470,-0.00008482, 0.00000791,-0.00014262,0.00012299,-0.00006190,-0.00046293,0.00028644,- 0.00067917,0.07641728,-0.24699327,-0.08219818,0.00840014,-0.01933556,- 0.00790080,-0.08476617,0.26667881,0.00050663,-0.00147559,0.00206950,-0 .00010607,0.00029316,0.00003059,0.00008771,-0.00005654,0.00006942,-0.0 0008030,0.00008945,-0.00007642,0.01203602,-0.03155482,-0.01317878,0.03 030940,-0.07936955,-0.08085927,-0.00509450,0.00931439,0.00370592,-0.03 437370,0.08973951,0.08978439,0.00037793,-0.00113960,0.00045415,-0.0002 4228,-0.00008583,-0.00010607,0.00017945,-0.00007995,0.00007562,-0.0000 9483,0.00010286,-0.00008850,0.00400375,0.00030953,-0.00102152,-0.26117 483,0.04032851,-0.08201465,-0.01909524,0.00284204,-0.00622660,-0.00873 681,0.00108166,-0.00254684,0.28465880,-0.00000994,0.00068952,0.0004177 6,-0.00051420,-0.00001652,0.00021646,0.00012714,-0.00012674,-0.0001252 6,-0.00007447,0.00008847,-0.00001024,0.00010611,-0.00140547,0.00292136 ,0.03993810,-0.05266830,0.01117509,-0.02282001,0.00382369,-0.00892734, 0.02587133,-0.00373149,0.01079995,-0.04311772,0.05274776,0.00057979,-0 .00237596,-0.00304753,0.00203018,0.00208177,-0.00034045,0.00049133,-0. 00016711,0.00050749,-0.00015146,0.00011399,-0.00013650,-0.03202018,0.0 0871645,-0.01494659,-0.08391931,0.01249828,-0.07663206,0.00996923,-0.0 0253903,0.00393745,0.01113649,-0.00067381,0.00393406,0.09213435,-0.016 70198,0.08676128,0.00308067,0.00988017,0.00597308,-0.00665431,-0.00344 486,-0.00070286,0.00120838,0.00049330,-0.00089667,-0.00067667,0.000240 62,-0.00004004,-0.07027847,0.07652510,0.03672443,0.00237830,0.00035891 ,-0.00029953,0.00019783,0.00004725,-0.00046794,0.00174487,0.00019213,- 0.00021365,0.00028855,-0.00007717,0.00090744,0.05938234,0.01096513,-0. 02137564,-0.01244908,-0.00288259,-0.00008893,-0.00211264,0.00036922,-0 .00000396,0.00005861,-0.00041764,0.00033673,-0.00031735,0.07571891,-0. 23646884,-0.09433546,-0.00005658,0.00248973,0.00126502,0.00004813,0.00 026375,-0.00087245,0.00021247,0.00120989,0.00080132,-0.00004177,0.0001 8117,-0.00036897,-0.08815827,0.25373891,-0.00603054,0.01576945,0.00882 107,-0.00072385,0.00152540,0.00174596,-0.00028694,0.00014659,-0.000083 58,0.00002658,-0.00007728,-0.00001856,0.03853773,-0.09857423,-0.108165 71,0.01009580,-0.02638359,-0.01135813,0.00042567,0.00061938,0.00089152 ,-0.00015632,0.00059717,-0.00577759,-0.00075156,0.00015947,0.00086987, -0.04055115,0.10365881,0.11434007,-0.06865457,0.07780551,0.03586620,0. 00168544,0.00000257,-0.00029928,0.00087990,-0.00075528,0.00020992,-0.0 0009334,0.00023853,0.00023030,0.00284955,0.00963783,0.00460621,-0.0063 7138,-0.00282527,0.00055505,0.00029527,-0.00068868,0.00093880,0.000293 05,-0.00010124,-0.00045229,-0.00013900,0.00056336,-0.00099001,0.008957 49,0.00443398,-0.00084919,0.05903396,0.07699861,-0.24125469,-0.0947158 6,-0.00022942,0.00217495,0.00128470,0.00093229,0.00016193,0.00012095,- 0.00062645,0.00026574,-0.00027872,0.01049959,-0.02075195,-0.01221553,- 0.00275299,0.00015943,-0.00176568,0.00005167,0.00000959,0.00037281,-0. 00013057,0.00056361,0.00121620,-0.00018443,0.00044545,-0.00032955,0.00 424210,-0.00120727,0.00290381,-0.08885673,0.25797213,0.03730679,-0.098 16327,-0.10542660,0.00784990,-0.02482514,-0.01303667,0.00345186,-0.001 82681,0.00123856,-0.00115401,0.00150075,-0.00049388,-0.00594712,0.0157 1914,0.00945875,-0.00066902,0.00165298,0.00161137,-0.00000776,-0.00005 783,-0.00002822,0.00019428,-0.00052286,0.00005292,0.00003875,-0.000028 96,-0.00002989,-0.00107620,0.00302368,-0.00136463,-0.03947529,0.103237 43,0.11242954,0.00014969,-0.00004685,0.00230998,-0.01220228,-0.0254414 3,0.00284889,-0.14049491,-0.09383818,0.02220271,0.02297136,0.01127685, -0.00487720,0.00055163,0.00072290,-0.00095591,0.00005610,0.00027929,-0 .00010415,-0.00000568,0.00000791,-0.00018364,-0.00000740,-0.00001452,0 .00000499,-0.00001110,-0.00002535,-0.00004916,-0.00030813,-0.00000615, 0.00000972,-0.00013287,-0.00013776,-0.00013304,0.13291730,0.00112037,0 .00043356,0.00056542,-0.00175692,0.00419509,0.00719418,-0.10031239,-0. 17000331,0.02379699,-0.00294432,-0.03638900,0.03067276,0.00000166,-0.0 0016860,-0.00053075,-0.00005831,0.00007990,-0.00001580,0.00000561,0.00 003986,-0.00009855,-0.00001406,-0.00001268,-0.00000041,0.00000749,-0.0 0000013,-0.00005191,-0.00004557,0.00006071,0.00002581,-0.00008898,-0.0 0016805,-0.00017560,0.10667653,0.20045956,0.00253644,-0.00085794,0.002 56584,-0.01034721,-0.00182407,0.01278791,0.02840116,0.02830310,-0.0654 6236,0.00293889,0.03467712,0.00132432,0.00029266,0.00056566,0.00002192 ,-0.00029954,-0.00030292,-0.00000072,-0.00003355,0.00000534,0.00016769 ,0.00000129,0.00002623,0.00002066,0.00000530,0.00004389,0.00001830,0.0 0013149,-0.00000465,0.00000134,-0.00005838,-0.00001729,-0.00013011,-0. 01949376,-0.06144448,0.04897238,0.00160746,0.00281614,-0.00094712,-0.1 0399535,-0.09505581,0.04577355,-0.02070594,-0.03134163,0.01189498,0.00 610166,0.00277089,0.00093914,-0.00008049,0.00015428,-0.00077722,-0.000 42538,-0.00030752,-0.00015314,-0.00001951,0.00002799,0.00011958,-0.000 01396,-0.00000475,-0.00002682,-0.00001696,0.00002449,-0.00010474,0.000 51042,-0.00000233,0.00002037,0.00018622,-0.00009925,0.00026131,-0.0048 9651,0.00023148,-0.00251858,0.11374550,0.00253079,0.00260307,0.0009938 1,-0.09868281,-0.21648954,0.07234491,-0.00054019,-0.00302511,0.0010704 6,0.00121304,0.00195106,-0.00139762,-0.00058789,0.00063317,0.00003657, -0.00010300,0.00016241,0.00002482,0.00001486,-0.00003687,-0.00003207,0 .00003145,0.00000061,0.00003356,-0.00002498,-0.00001126,-0.00006430,-0 .00051187,0.00011099,-0.00005939,0.00019584,0.00049563,0.00052698,-0.0 0033734,0.00117220,0.00061506,0.10909579,0.23051480,0.01371531,0.02859 520,-0.01393039,0.04837215,0.07507895,-0.08041549,-0.00703660,-0.01055 493,0.00435977,0.00191811,-0.00043124,-0.00027593,0.00154545,-0.001987 69,-0.00346600,-0.00278824,0.00009256,-0.00038681,0.00012953,-0.000065 32,0.00022124,0.00009339,-0.00006962,-0.00003948,0.00005161,0.00002457 ,-0.00085089,0.00081457,0.00032142,0.00000445,-0.00027324,-0.00081304, 0.00115635,-0.00241286,0.00079595,0.00015252,-0.04792234,-0.08270659,0 .08976199,0.00109619,-0.00101122,-0.00014649,-0.10067472,0.09401486,0. 04214827,-0.01159228,0.03113128,0.01104206,-0.00425121,-0.00262065,-0. 00450646,-0.00001046,-0.00056411,-0.00076628,-0.00005817,-0.00028224,- 0.00002056,-0.00001164,0.00004089,0.00009750,-0.00002230,0.00005188,-0 .00005060,0.00000257,0.00000834,-0.00001393,0.00016874,-0.00018251,0.0 0023367,0.00121028,0.00029335,-0.00064044,0.00141282,-0.00282258,-0.00 155621,0.00800286,-0.01229367,-0.00620683,0.10472732,0.00050819,-0.001 77789,-0.00188852,0.09086968,-0.22206695,-0.06819483,0.00059200,-0.001 50231,0.00245597,0.00151323,0.00123182,-0.00099080,-0.00056182,0.00082 556,0.00211749,-0.00042902,0.00022734,-0.00000523,-0.00001047,0.000029 56,0.00001527,0.00000856,-0.00012473,0.00016938,0.00000219,-0.00001615 ,-0.00013788,0.00025816,0.00075277,-0.00031140,0.00043856,0.00113349,- 0.00006050,0.00088407,0.00030089,0.00021495,0.01169024,-0.01808117,-0. 00828021,-0.10576359,0.23906776,0.01603536,-0.03001046,-0.01557069,0.0 3700119,-0.06454871,-0.06552034,-0.00502795,0.01223636,0.00343083,-0.0 0225121,-0.00141342,-0.00270895,0.00032593,-0.00166031,0.00258060,-0.0 0042503,0.00010831,-0.00008380,0.00003263,-0.00003284,0.00007224,-0.00 003591,0.00017782,0.00026409,-0.00000402,0.00003523,-0.00004455,-0.000 30296,0.00133173,0.00009392,-0.00000882,0.00099975,-0.00543750,0.00083 343,-0.00073360,-0.00043968,-0.00655895,0.00861382,0.00370867,-0.03961 370,0.07489631,0.07965515\\-0.00000204,0.00000324,0.00001252,0.0000013 0,-0.00000284,-0.00001494,0.00000033,0.00000133,-0.00000136,-0.0000018 2,-0.00000111,0.00000005,0.00000211,-0.00000043,-0.00000312,-0.0000003 1,-0.00000107,0.00000119,-0.00000070,0.00000003,0.00000022,-0.00000013 ,0.00000035,0.00000018,-0.00000079,-0.00000016,-0.00000054,-0.00000041 ,-0.00000025,0.00000091,0.00000096,-0.00000069,-0.00000372,0.00000136, 0.00000023,0.00000272,0.00000034,-0.00000062,0.00000389,-0.00000020,0. 00000199,0.00000201\\\@ The archive entry for this job was punched. WE HAVE LEARNED THAT NOTHING IS SIMPLE AND RATIONAL EXCEPT WHAT WE OURSELVES HAVE INVENTED; THAT GOD THINKS IN TERMS NEITHER OF EUCLID OR RIEMANN; THAT SCIENCE HAS "EXPLAINED" NOTHING; THAT THE MORE WE KNOW THE MORE FANTASTIC THE WORLD BECOMES AND THE PROFOUNDER THE SURROUNDING DARKNESS. -- ALDOUS HUXLEY Job cpu time: 0 days 0 hours 15 minutes 46.0 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 21:22:53 2026.