Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/105286/Gau-465334.inp" -scrdir="/scratch/webmo-1704971/105286/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 465335. 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). 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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 8-Feb-2024 ****************************************** ------------------------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity ------------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=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 cyclopentanone -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 1 B4 2 A3 3 D2 0 H 5 B5 1 A4 2 D3 0 H 5 B6 1 A5 2 D4 0 H 4 B7 5 A6 1 D5 0 H 4 B8 5 A7 1 D6 0 H 3 B9 4 A8 5 D7 0 H 3 B10 4 A9 5 D8 0 O 2 B11 1 A10 5 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.51721 B2 1.51721 B3 1.53599 B4 1.53599 B5 1.11602 B6 1.11669 B7 1.11669 B8 1.11602 B9 1.1152 B10 1.11525 B11 1.20849 B12 1.11525 B13 1.1152 A1 109.96473 A2 103.87199 A3 103.87199 A4 112.73232 A5 109.61178 A6 109.22867 A7 112.766 A8 112.63054 A9 110.79767 A10 125.01763 A11 108.02407 A12 111.69147 D1 -11.67668 D2 -11.67668 D3 153.00873 D4 -86.28964 D5 78.74542 D6 -160.79721 D7 151.48737 D8 -85.30616 D9 168.32332 D10 106.03133 D11 -133.3305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5172 estimate D2E/DX2 ! ! R2 R(1,5) 1.536 estimate D2E/DX2 ! ! R3 R(1,13) 1.1153 estimate D2E/DX2 ! ! R4 R(1,14) 1.1152 estimate D2E/DX2 ! ! R5 R(2,3) 1.5172 estimate D2E/DX2 ! ! R6 R(2,12) 1.2085 estimate D2E/DX2 ! ! R7 R(3,4) 1.536 estimate D2E/DX2 ! ! R8 R(3,10) 1.1152 estimate D2E/DX2 ! ! R9 R(3,11) 1.1153 estimate D2E/DX2 ! ! R10 R(4,5) 1.5359 estimate D2E/DX2 ! ! R11 R(4,8) 1.1167 estimate D2E/DX2 ! ! R12 R(4,9) 1.116 estimate D2E/DX2 ! ! R13 R(5,6) 1.116 estimate D2E/DX2 ! ! R14 R(5,7) 1.1167 estimate D2E/DX2 ! ! A1 A(2,1,5) 103.872 estimate D2E/DX2 ! ! A2 A(2,1,13) 108.0241 estimate D2E/DX2 ! ! A3 A(2,1,14) 111.6915 estimate D2E/DX2 ! ! A4 A(5,1,13) 110.7977 estimate D2E/DX2 ! ! A5 A(5,1,14) 112.6305 estimate D2E/DX2 ! ! A6 A(13,1,14) 109.6289 estimate D2E/DX2 ! ! A7 A(1,2,3) 109.9647 estimate D2E/DX2 ! ! A8 A(1,2,12) 125.0176 estimate D2E/DX2 ! ! A9 A(3,2,12) 125.0176 estimate D2E/DX2 ! ! A10 A(2,3,4) 103.872 estimate D2E/DX2 ! ! A11 A(2,3,10) 111.6915 estimate D2E/DX2 ! ! A12 A(2,3,11) 108.0241 estimate D2E/DX2 ! ! A13 A(4,3,10) 112.6305 estimate D2E/DX2 ! ! A14 A(4,3,11) 110.7977 estimate D2E/DX2 ! ! A15 A(10,3,11) 109.6289 estimate D2E/DX2 ! ! A16 A(3,4,5) 104.1166 estimate D2E/DX2 ! ! A17 A(3,4,8) 109.6118 estimate D2E/DX2 ! ! A18 A(3,4,9) 112.7323 estimate D2E/DX2 ! ! A19 A(5,4,8) 109.2287 estimate D2E/DX2 ! ! A20 A(5,4,9) 112.766 estimate D2E/DX2 ! ! A21 A(8,4,9) 108.2936 estimate D2E/DX2 ! ! A22 A(1,5,4) 104.1166 estimate D2E/DX2 ! ! A23 A(1,5,6) 112.7323 estimate D2E/DX2 ! ! A24 A(1,5,7) 109.6118 estimate D2E/DX2 ! ! A25 A(4,5,6) 112.766 estimate D2E/DX2 ! ! A26 A(4,5,7) 109.2287 estimate D2E/DX2 ! ! A27 A(6,5,7) 108.2936 estimate D2E/DX2 ! ! D1 D(5,1,2,3) -11.6767 estimate D2E/DX2 ! ! D2 D(5,1,2,12) 168.3233 estimate D2E/DX2 ! ! D3 D(13,1,2,3) 106.0313 estimate D2E/DX2 ! ! D4 D(13,1,2,12) -73.9687 estimate D2E/DX2 ! ! D5 D(14,1,2,3) -133.3305 estimate D2E/DX2 ! ! D6 D(14,1,2,12) 46.6695 estimate D2E/DX2 ! ! D7 D(2,1,5,4) 30.4616 estimate D2E/DX2 ! ! D8 D(2,1,5,6) 153.0087 estimate D2E/DX2 ! ! D9 D(2,1,5,7) -86.2896 estimate D2E/DX2 ! ! D10 D(13,1,5,4) -85.3062 estimate D2E/DX2 ! ! D11 D(13,1,5,6) 37.2409 estimate D2E/DX2 ! ! D12 D(13,1,5,7) 157.9426 estimate D2E/DX2 ! ! D13 D(14,1,5,4) 151.4874 estimate D2E/DX2 ! ! D14 D(14,1,5,6) -85.9655 estimate D2E/DX2 ! ! D15 D(14,1,5,7) 34.7361 estimate D2E/DX2 ! ! D16 D(1,2,3,4) -11.6767 estimate D2E/DX2 ! ! D17 D(1,2,3,10) -133.3305 estimate D2E/DX2 ! ! D18 D(1,2,3,11) 106.0313 estimate D2E/DX2 ! ! D19 D(12,2,3,4) 168.3233 estimate D2E/DX2 ! ! D20 D(12,2,3,10) 46.6695 estimate D2E/DX2 ! ! D21 D(12,2,3,11) -73.9687 estimate D2E/DX2 ! ! D22 D(2,3,4,5) 30.4616 estimate D2E/DX2 ! ! D23 D(2,3,4,8) -86.2896 estimate D2E/DX2 ! ! D24 D(2,3,4,9) 153.0087 estimate D2E/DX2 ! ! D25 D(10,3,4,5) 151.4874 estimate D2E/DX2 ! ! D26 D(10,3,4,8) 34.7361 estimate D2E/DX2 ! ! D27 D(10,3,4,9) -85.9655 estimate D2E/DX2 ! ! D28 D(11,3,4,5) -85.3062 estimate D2E/DX2 ! ! D29 D(11,3,4,8) 157.9426 estimate D2E/DX2 ! ! D30 D(11,3,4,9) 37.2409 estimate D2E/DX2 ! ! D31 D(3,4,5,1) -38.2723 estimate D2E/DX2 ! ! D32 D(3,4,5,6) -160.7972 estimate D2E/DX2 ! ! D33 D(3,4,5,7) 78.7454 estimate D2E/DX2 ! ! D34 D(8,4,5,1) 78.7454 estimate D2E/DX2 ! ! D35 D(8,4,5,6) -43.7795 estimate D2E/DX2 ! ! D36 D(8,4,5,7) -164.2369 estimate D2E/DX2 ! ! D37 D(9,4,5,1) -160.7972 estimate D2E/DX2 ! ! D38 D(9,4,5,6) 76.6778 estimate D2E/DX2 ! ! D39 D(9,4,5,7) -43.7795 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= 90 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 1.517206 3 6 0 1.426026 0.000000 2.035243 4 6 0 2.270775 -0.301801 0.788409 5 6 0 1.460336 0.301801 -0.368260 6 1 0 1.749547 -0.115464 -1.362109 7 1 0 1.620220 1.406734 -0.392036 8 1 0 2.347713 -1.406734 0.646251 9 1 0 3.303645 0.115464 0.855920 10 1 0 1.570655 -0.753761 2.844315 11 1 0 1.650365 1.019279 2.428343 12 8 0 -0.989721 -0.000000 2.210670 13 1 0 -0.292877 -1.019279 -0.345077 14 1 0 -0.711067 0.753761 -0.412187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.517206 0.000000 3 C 2.485109 1.517206 0.000000 4 C 2.422620 2.403882 1.535995 0.000000 5 C 1.535995 2.403882 2.422620 1.535913 0.000000 6 H 2.220268 3.371158 3.414674 2.220614 1.116015 7 H 2.181217 2.872145 2.812169 2.176181 1.116694 8 H 2.812169 2.872145 2.181217 1.116694 2.176181 9 H 3.414674 3.371158 2.220268 1.116015 2.220614 10 H 3.335452 2.190053 1.115200 2.218375 3.383345 11 H 3.107971 2.143083 1.115251 2.195346 2.893419 12 O 2.422108 1.208487 2.422108 3.569978 3.569978 13 H 1.115251 2.143083 3.107971 2.893419 2.195346 14 H 1.115200 2.190053 3.335452 3.383345 2.218375 6 7 8 9 10 6 H 0.000000 7 H 1.809656 0.000000 8 H 2.461441 3.085918 0.000000 9 H 2.718124 2.461441 1.809656 0.000000 10 H 4.258337 3.891550 2.421090 2.777144 0.000000 11 H 3.957904 2.847028 3.089933 2.454126 1.822926 12 O 4.503518 3.945221 3.945221 4.503518 2.743207 13 H 2.454126 3.089933 2.847028 3.957904 3.703440 14 H 2.777144 2.421090 3.891550 4.258337 4.252492 11 12 13 14 11 H 0.000000 12 O 2.838374 0.000000 13 H 3.952691 2.838374 0.000000 14 H 3.703440 2.743207 1.822926 0.000000 Stoichiometry C5H8O Framework group C2[C2(CO),X(C4H8)] Deg. of freedom 18 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.242554 0.038878 2 6 0 -0.000000 -0.000000 0.909494 3 6 0 -0.000000 -1.242554 0.038878 4 6 0 -0.301801 -0.706168 -1.368419 5 6 0 0.301801 0.706168 -1.368419 6 1 0 -0.115464 1.354148 -2.175575 7 1 0 1.406734 0.633894 -1.513004 8 1 0 -1.406734 -0.633894 -1.513004 9 1 0 0.115464 -1.354148 -2.175575 10 1 0 -0.753761 -1.988156 0.384700 11 1 0 1.019279 -1.693225 0.080722 12 8 0 -0.000000 -0.000000 2.117981 13 1 0 -1.019279 1.693225 0.080722 14 1 0 0.753761 1.988156 0.384700 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5876531 3.3819946 2.4232372 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted cartesian basis functions of B symmetry. There are 108 symmetry adapted basis functions of A symmetry. There are 102 symmetry adapted basis functions of B symmetry. 210 basis functions, 316 primitive gaussians, 222 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.3010461738 Hartrees. NAtoms= 14 NActive= 14 NUniq= 8 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.48D-05 NBF= 108 102 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 108 102 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. Initial guess orbital symmetries: Occupied (A) (B) (A) (A) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) The electronic state of the initial guess is 1-A. 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) = -270.655186482 A.U. after 11 cycles NFock= 11 Conv=0.90D-08 -V/T= 2.0050 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11495 -10.26078 -10.18612 -10.18592 -10.18559 Alpha occ. eigenvalues -- -10.18559 -1.04845 -0.84962 -0.73439 -0.69200 Alpha occ. eigenvalues -- -0.59067 -0.53767 -0.50175 -0.47519 -0.43825 Alpha occ. eigenvalues -- -0.43154 -0.41121 -0.39750 -0.36234 -0.35733 Alpha occ. eigenvalues -- -0.34682 -0.34305 -0.25063 Alpha virt. eigenvalues -- -0.03476 -0.00282 0.02167 0.02287 0.02367 Alpha virt. eigenvalues -- 0.04833 0.05532 0.05670 0.06646 0.07016 Alpha virt. eigenvalues -- 0.10078 0.10106 0.10238 0.10354 0.11388 Alpha virt. eigenvalues -- 0.11604 0.11985 0.13459 0.15046 0.16459 Alpha virt. eigenvalues -- 0.16962 0.17527 0.19159 0.20316 0.21338 Alpha virt. eigenvalues -- 0.22314 0.23847 0.24704 0.25553 0.25983 Alpha virt. eigenvalues -- 0.26382 0.27001 0.27324 0.30525 0.31790 Alpha virt. eigenvalues -- 0.32923 0.33989 0.36265 0.38584 0.40812 Alpha virt. eigenvalues -- 0.43147 0.44666 0.45231 0.47604 0.48570 Alpha virt. eigenvalues -- 0.50913 0.52293 0.54691 0.55798 0.55970 Alpha virt. eigenvalues -- 0.57091 0.59872 0.60894 0.61947 0.63048 Alpha virt. eigenvalues -- 0.63085 0.64205 0.67026 0.68326 0.68813 Alpha virt. eigenvalues -- 0.69118 0.71182 0.74669 0.77629 0.78472 Alpha virt. eigenvalues -- 0.82919 0.88790 0.91392 0.95075 0.96748 Alpha virt. eigenvalues -- 0.97234 0.98770 1.02845 1.03225 1.05803 Alpha virt. eigenvalues -- 1.10418 1.14548 1.14895 1.16872 1.19755 Alpha virt. eigenvalues -- 1.19777 1.22577 1.23669 1.23798 1.24960 Alpha virt. eigenvalues -- 1.29513 1.31326 1.32364 1.35208 1.36717 Alpha virt. eigenvalues -- 1.38531 1.40200 1.41668 1.52397 1.56894 Alpha virt. eigenvalues -- 1.65058 1.65547 1.68306 1.74427 1.80248 Alpha virt. eigenvalues -- 1.81482 1.81973 1.86365 1.88197 1.89175 Alpha virt. eigenvalues -- 1.94297 1.96359 2.06642 2.10809 2.11019 Alpha virt. eigenvalues -- 2.14313 2.18614 2.22869 2.23079 2.24589 Alpha virt. eigenvalues -- 2.27577 2.30860 2.31495 2.35204 2.38900 Alpha virt. eigenvalues -- 2.45997 2.50402 2.55609 2.55708 2.60044 Alpha virt. eigenvalues -- 2.69040 2.70374 2.75529 2.76251 2.77429 Alpha virt. eigenvalues -- 2.80612 2.82452 2.84883 2.88304 2.96278 Alpha virt. eigenvalues -- 2.98070 3.15636 3.19155 3.22516 3.23146 Alpha virt. eigenvalues -- 3.29403 3.36781 3.36933 3.37293 3.40429 Alpha virt. eigenvalues -- 3.41911 3.46318 3.49546 3.49656 3.52862 Alpha virt. eigenvalues -- 3.55832 3.56025 3.58576 3.59335 3.61650 Alpha virt. eigenvalues -- 3.62357 3.66339 3.67928 3.68791 3.70263 Alpha virt. eigenvalues -- 3.77492 3.79930 3.85645 4.05775 4.09905 Alpha virt. eigenvalues -- 4.16970 4.24006 4.25323 4.27648 4.33073 Alpha virt. eigenvalues -- 4.48854 4.49190 4.56282 5.08728 5.25300 Alpha virt. eigenvalues -- 6.00896 6.82153 6.84411 7.07867 7.22917 Alpha virt. eigenvalues -- 7.24088 23.83231 23.84785 23.98732 24.06080 Alpha virt. eigenvalues -- 24.09480 50.03233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.215838 0.332919 -0.234386 0.013715 0.229806 -0.020642 2 C 0.332919 4.892088 0.332919 -0.096555 -0.096555 -0.002248 3 C -0.234386 0.332919 5.215838 0.229806 0.013715 0.012548 4 C 0.013715 -0.096555 0.229806 5.323487 0.021243 -0.043448 5 C 0.229806 -0.096555 0.013715 0.021243 5.323487 0.412204 6 H -0.020642 -0.002248 0.012548 -0.043448 0.412204 0.591121 7 H -0.064925 0.019984 -0.010737 -0.037890 0.432757 -0.037092 8 H -0.010737 0.019984 -0.064925 0.432757 -0.037890 -0.009312 9 H 0.012548 -0.002248 -0.020642 0.412204 -0.043448 -0.000014 10 H -0.000542 -0.038289 0.418587 -0.026672 0.002857 -0.000206 11 H -0.001736 -0.035788 0.416476 -0.065545 0.022825 -0.000280 12 O -0.080973 0.441957 -0.080973 -0.006498 -0.006498 -0.000208 13 H 0.416476 -0.035788 -0.001736 0.022825 -0.065545 -0.010389 14 H 0.418587 -0.038289 -0.000542 0.002857 -0.026672 0.001417 7 8 9 10 11 12 1 C -0.064925 -0.010737 0.012548 -0.000542 -0.001736 -0.080973 2 C 0.019984 0.019984 -0.002248 -0.038289 -0.035788 0.441957 3 C -0.010737 -0.064925 -0.020642 0.418587 0.416476 -0.080973 4 C -0.037890 0.432757 0.412204 -0.026672 -0.065545 -0.006498 5 C 0.432757 -0.037890 -0.043448 0.002857 0.022825 -0.006498 6 H -0.037092 -0.009312 -0.000014 -0.000206 -0.000280 -0.000208 7 H 0.595530 0.007021 -0.009312 -0.000234 0.000488 0.000386 8 H 0.007021 0.595530 -0.037092 -0.010114 0.006856 0.000386 9 H -0.009312 -0.037092 0.591121 0.001417 -0.010389 -0.000208 10 H -0.000234 -0.010114 0.001417 0.550424 -0.026324 -0.000984 11 H 0.000488 0.006856 -0.010389 -0.026324 0.562472 0.000595 12 O 0.000386 0.000386 -0.000208 -0.000984 0.000595 8.173560 13 H 0.006856 0.000488 -0.000280 -0.000431 -0.000232 0.000595 14 H -0.010114 -0.000234 -0.000206 -0.000002 -0.000431 -0.000984 13 14 1 C 0.416476 0.418587 2 C -0.035788 -0.038289 3 C -0.001736 -0.000542 4 C 0.022825 0.002857 5 C -0.065545 -0.026672 6 H -0.010389 0.001417 7 H 0.006856 -0.010114 8 H 0.000488 -0.000234 9 H -0.000280 -0.000206 10 H -0.000431 -0.000002 11 H -0.000232 -0.000431 12 O 0.000595 -0.000984 13 H 0.562472 -0.026324 14 H -0.026324 0.550424 Mulliken charges: 1 1 C -0.225947 2 C 0.305908 3 C -0.225947 4 C -0.182287 5 C -0.182287 6 H 0.106550 7 H 0.107279 8 H 0.107279 9 H 0.106550 10 H 0.130513 11 H 0.131013 12 O -0.440151 13 H 0.131013 14 H 0.130513 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035579 2 C 0.305908 3 C 0.035579 4 C 0.031542 5 C 0.031542 12 O -0.440151 Electronic spatial extent (au): = 546.4238 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= -3.2584 Tot= 3.2584 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.4217 YY= -35.7075 ZZ= -46.1080 XY= -0.2067 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.6574 YY= 3.3716 ZZ= -7.0289 XY= -0.2067 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -14.9473 XYY= -0.0000 XXY= 0.0000 XXZ= 2.5290 XZZ= -0.0000 YZZ= 0.0000 YYZ= 2.0482 XYZ= 1.2451 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -73.9996 YYYY= -248.7139 ZZZZ= -451.7767 XXXY= -9.7317 XXXZ= 0.0000 YYYX= -7.8620 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -50.2354 XXZZ= -79.6207 YYZZ= -110.2775 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -4.7820 N-N= 2.353010461738D+02 E-N=-1.100927788957D+03 KE= 2.693138806670D+02 Symmetry A KE= 1.822130731837D+02 Symmetry B KE= 8.710080748324D+01 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.002686311 0.004264290 -0.013033689 2 6 -0.013228318 -0.000000000 0.009268636 3 6 0.011333184 -0.004264290 0.006975116 4 6 0.016008225 -0.005458331 -0.000205773 5 6 0.005659282 0.005458331 -0.014975919 6 1 -0.002856578 0.007709457 0.013006551 7 1 -0.001748484 -0.013130316 -0.001854438 8 1 0.001145986 0.013130316 0.002276588 9 1 -0.013200250 -0.007709457 -0.001756073 10 1 -0.004285803 0.013938018 -0.007446910 11 1 -0.002972597 -0.012007714 -0.001575215 12 8 0.000830060 0.000000000 -0.000581595 13 1 0.000465581 0.012007714 0.003331797 14 1 0.005536021 -0.013938018 0.006570924 ------------------------------------------------------------------- Cartesian Forces: Max 0.016008225 RMS 0.008314077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015377923 RMS 0.004776967 Search for a local minimum. Step number 1 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00446 0.00463 0.00538 0.02461 0.02961 Eigenvalues --- 0.04447 0.04822 0.05194 0.05582 0.05889 Eigenvalues --- 0.06058 0.06287 0.06901 0.06943 0.08230 Eigenvalues --- 0.08242 0.09044 0.09880 0.11330 0.20820 Eigenvalues --- 0.21646 0.25000 0.27278 0.27599 0.28186 Eigenvalues --- 0.29939 0.30314 0.31901 0.31901 0.31971 Eigenvalues --- 0.31971 0.32050 0.32050 0.32056 0.32056 Eigenvalues --- 1.00672 RFO step: Lambda=-6.75268440D-03 EMin= 4.46106306D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01974145 RMS(Int)= 0.00038815 Iteration 2 RMS(Cart)= 0.00034852 RMS(Int)= 0.00019132 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00019132 ClnCor: largest displacement from symmetrization is 6.36D-11 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86710 0.00517 0.00000 0.01596 0.01602 2.88312 R2 2.90261 0.00249 0.00000 0.00825 0.00821 2.91082 R3 2.10752 -0.01213 0.00000 -0.03706 -0.03706 2.07046 R4 2.10742 -0.01538 0.00000 -0.04698 -0.04698 2.06044 R5 2.86710 0.00517 0.00000 0.01596 0.01602 2.88312 R6 2.28371 -0.00101 0.00000 -0.00100 -0.00100 2.28271 R7 2.90261 0.00249 0.00000 0.00825 0.00821 2.91082 R8 2.10742 -0.01538 0.00000 -0.04698 -0.04698 2.06044 R9 2.10752 -0.01213 0.00000 -0.03706 -0.03706 2.07046 R10 2.90246 0.00240 0.00000 0.00960 0.00959 2.91205 R11 2.11025 -0.01320 0.00000 -0.04053 -0.04053 2.06972 R12 2.10896 -0.01521 0.00000 -0.04658 -0.04658 2.06238 R13 2.10896 -0.01521 0.00000 -0.04658 -0.04658 2.06238 R14 2.11025 -0.01320 0.00000 -0.04053 -0.04053 2.06972 A1 1.81291 0.00329 0.00000 0.01904 0.01894 1.83184 A2 1.88538 -0.00126 0.00000 -0.01153 -0.01173 1.87365 A3 1.94938 -0.00266 0.00000 -0.01397 -0.01483 1.93456 A4 1.93378 0.00047 0.00000 0.00521 0.00526 1.93904 A5 1.96577 0.00233 0.00000 0.03646 0.03650 2.00227 A6 1.91339 -0.00208 0.00000 -0.03411 -0.03442 1.87897 A7 1.91925 -0.00512 0.00000 -0.02381 -0.02361 1.89564 A8 2.18197 0.00256 0.00000 0.01191 0.01180 2.19377 A9 2.18197 0.00256 0.00000 0.01191 0.01180 2.19377 A10 1.81291 0.00329 0.00000 0.01904 0.01894 1.83184 A11 1.94938 -0.00266 0.00000 -0.01397 -0.01483 1.93456 A12 1.88538 -0.00126 0.00000 -0.01153 -0.01173 1.87365 A13 1.96577 0.00233 0.00000 0.03646 0.03650 2.00227 A14 1.93378 0.00047 0.00000 0.00521 0.00526 1.93904 A15 1.91339 -0.00208 0.00000 -0.03411 -0.03442 1.87897 A16 1.81718 -0.00055 0.00000 -0.00173 -0.00175 1.81542 A17 1.91309 -0.00025 0.00000 -0.00141 -0.00142 1.91167 A18 1.96755 0.00125 0.00000 0.01245 0.01245 1.98000 A19 1.90640 0.00086 0.00000 0.00740 0.00744 1.91384 A20 1.96814 0.00007 0.00000 0.00339 0.00332 1.97145 A21 1.89008 -0.00131 0.00000 -0.01914 -0.01911 1.87097 A22 1.81718 -0.00055 0.00000 -0.00173 -0.00175 1.81542 A23 1.96755 0.00125 0.00000 0.01245 0.01245 1.98000 A24 1.91309 -0.00025 0.00000 -0.00141 -0.00142 1.91167 A25 1.96814 0.00007 0.00000 0.00339 0.00332 1.97145 A26 1.90640 0.00086 0.00000 0.00740 0.00744 1.91384 A27 1.89008 -0.00131 0.00000 -0.01914 -0.01911 1.87097 D1 -0.20380 -0.00004 0.00000 0.00309 0.00311 -0.20069 D2 2.93780 -0.00004 0.00000 0.00309 0.00311 2.94091 D3 1.85060 0.00157 0.00000 0.01333 0.01316 1.86376 D4 -1.29100 0.00157 0.00000 0.01333 0.01316 -1.27783 D5 -2.32706 -0.00346 0.00000 -0.04505 -0.04472 -2.37178 D6 0.81454 -0.00346 0.00000 -0.04505 -0.04472 0.76981 D7 0.53166 0.00015 0.00000 -0.00850 -0.00864 0.52302 D8 2.67051 0.00057 0.00000 0.00155 0.00140 2.67191 D9 -1.50604 -0.00044 0.00000 -0.01550 -0.01567 -1.52171 D10 -1.48887 -0.00038 0.00000 -0.00777 -0.00779 -1.49666 D11 0.64998 0.00004 0.00000 0.00227 0.00225 0.65223 D12 2.75662 -0.00097 0.00000 -0.01478 -0.01482 2.74180 D13 2.64395 0.00028 0.00000 0.00633 0.00660 2.65055 D14 -1.50038 0.00071 0.00000 0.01638 0.01664 -1.48374 D15 0.60626 -0.00031 0.00000 -0.00067 -0.00044 0.60582 D16 -0.20380 -0.00004 0.00000 0.00309 0.00311 -0.20069 D17 -2.32706 -0.00346 0.00000 -0.04505 -0.04472 -2.37178 D18 1.85060 0.00157 0.00000 0.01333 0.01316 1.86376 D19 2.93780 -0.00004 0.00000 0.00309 0.00311 2.94091 D20 0.81454 -0.00346 0.00000 -0.04505 -0.04472 0.76981 D21 -1.29100 0.00157 0.00000 0.01333 0.01316 -1.27783 D22 0.53166 0.00015 0.00000 -0.00850 -0.00864 0.52302 D23 -1.50604 -0.00044 0.00000 -0.01550 -0.01567 -1.52171 D24 2.67051 0.00057 0.00000 0.00155 0.00140 2.67191 D25 2.64395 0.00028 0.00000 0.00633 0.00660 2.65055 D26 0.60626 -0.00031 0.00000 -0.00067 -0.00044 0.60582 D27 -1.50038 0.00071 0.00000 0.01638 0.01664 -1.48374 D28 -1.48887 -0.00038 0.00000 -0.00777 -0.00779 -1.49666 D29 2.75662 -0.00097 0.00000 -0.01478 -0.01482 2.74180 D30 0.64998 0.00004 0.00000 0.00227 0.00225 0.65223 D31 -0.66798 0.00109 0.00000 0.01817 0.01818 -0.64980 D32 -2.80644 -0.00011 0.00000 0.00216 0.00217 -2.80427 D33 1.37437 0.00091 0.00000 0.01904 0.01905 1.39342 D34 1.37437 0.00091 0.00000 0.01904 0.01905 1.39342 D35 -0.76410 -0.00030 0.00000 0.00304 0.00305 -0.76105 D36 -2.86647 0.00072 0.00000 0.01992 0.01993 -2.84654 D37 -2.80644 -0.00011 0.00000 0.00216 0.00217 -2.80427 D38 1.33828 -0.00131 0.00000 -0.01385 -0.01384 1.32444 D39 -0.76410 -0.00030 0.00000 0.00304 0.00305 -0.76105 Item Value Threshold Converged? Maximum Force 0.015378 0.000450 NO RMS Force 0.004777 0.000300 NO Maximum Displacement 0.059198 0.001800 NO RMS Displacement 0.019780 0.001200 NO Predicted change in Energy=-3.492814D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006086 0.009757 0.000032 2 6 0 -0.011945 -0.000000 1.525576 3 6 0 1.428074 -0.009757 2.029513 4 6 0 2.283683 -0.302240 0.782504 5 6 0 1.470293 0.302240 -0.378377 6 1 0 1.755583 -0.099168 -1.352319 7 1 0 1.629655 1.385209 -0.415142 8 1 0 2.372652 -1.385209 0.645272 9 1 0 3.296505 0.099168 0.846903 10 1 0 1.549321 -0.724797 2.843670 11 1 0 1.641251 0.987953 2.428955 12 8 0 -1.001233 -0.000000 2.218736 13 1 0 -0.296564 -0.987953 -0.336720 14 1 0 -0.717745 0.724797 -0.391916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525681 0.000000 3 C 2.478149 1.525681 0.000000 4 C 2.428386 2.431751 1.540339 0.000000 5 C 1.540339 2.431751 2.428386 1.540989 0.000000 6 H 2.213924 3.378797 3.398830 2.208529 1.091367 7 H 2.167998 2.894830 2.821861 2.170159 1.095249 8 H 2.821861 2.894830 2.167998 1.095249 2.170159 9 H 3.398830 3.378797 2.213924 1.091367 2.208529 10 H 3.317744 2.168008 1.090338 2.228508 3.382697 11 H 3.087118 2.127252 1.095638 2.188176 2.894916 12 O 2.436685 1.207957 2.436685 3.597886 3.597886 13 H 1.095638 2.127252 3.087118 2.894916 2.188176 14 H 1.090338 2.168008 3.317744 3.382697 2.228508 6 7 8 9 10 6 H 0.000000 7 H 1.759981 0.000000 8 H 2.454597 3.058061 0.000000 9 H 2.692648 2.454597 1.759981 0.000000 10 H 4.247385 3.883096 2.438641 2.778245 0.000000 11 H 3.936107 2.871730 3.057510 2.456153 1.764639 12 O 4.512461 3.972114 3.972114 4.512461 2.724188 13 H 2.456153 3.057510 2.871730 3.936107 3.686655 14 H 2.778245 2.438641 3.883096 4.247385 4.208316 11 12 13 14 11 H 0.000000 12 O 2.828951 0.000000 13 H 3.912580 2.828951 0.000000 14 H 3.686655 2.724188 1.764639 0.000000 Stoichiometry C5H8O Framework group C2[C2(CO),X(C4H8)] Deg. of freedom 18 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 1.239075 0.034302 2 6 0 0.000000 0.000000 0.924470 3 6 0 -0.000000 -1.239075 0.034302 4 6 0 -0.296650 -0.711098 -1.381989 5 6 0 0.296650 0.711098 -1.381989 6 1 0 -0.109737 1.341844 -2.174511 7 1 0 1.380068 0.658290 -1.533600 8 1 0 -1.380068 -0.658290 -1.533600 9 1 0 0.109737 -1.341844 -2.174511 10 1 0 -0.709220 -1.981032 0.402191 11 1 0 1.001218 -1.680665 0.088927 12 8 0 0.000000 0.000000 2.132427 13 1 0 -1.001218 1.680665 0.088927 14 1 0 0.709220 1.981032 0.402191 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6410284 3.3386226 2.3986230 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted cartesian basis functions of B symmetry. There are 108 symmetry adapted basis functions of A symmetry. There are 102 symmetry adapted basis functions of B symmetry. 210 basis functions, 316 primitive gaussians, 222 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.2554502052 Hartrees. NAtoms= 14 NActive= 14 NUniq= 8 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.56D-05 NBF= 108 102 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 108 102 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105286/Gau-465335.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 0.999996 0.000000 -0.000000 -0.002786 Ang= -0.32 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) 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) = -270.658750435 A.U. after 10 cycles NFock= 10 Conv=0.53D-08 -V/T= 2.0044 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002934773 0.001595681 -0.002400341 2 6 -0.003286789 -0.000000000 0.002302942 3 6 0.003258142 -0.001595681 -0.001938825 4 6 -0.000721793 -0.001117975 0.001947444 5 6 -0.002076858 0.001117975 0.000013477 6 1 -0.000405968 -0.000159951 0.000589123 7 1 0.000091551 -0.000548094 -0.000207410 8 1 0.000226204 0.000548094 -0.000015230 9 1 -0.000692333 0.000159951 0.000180420 10 1 -0.000269085 0.000894454 0.000846087 11 1 -0.000140585 -0.000025040 0.000640683 12 8 0.002620040 0.000000000 -0.001835774 13 1 -0.000650182 0.000025040 -0.000086620 14 1 -0.000887117 -0.000894454 -0.000035976 ------------------------------------------------------------------- Cartesian Forces: Max 0.003286789 RMS 0.001355117 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003199168 RMS 0.000621268 Search for a local minimum. Step number 2 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -3.56D-03 DEPred=-3.49D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-01 DXNew= 5.0454D-01 5.7181D-01 Trust test= 1.02D+00 RLast= 1.91D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00443 0.00456 0.00538 0.02362 0.02936 Eigenvalues --- 0.04385 0.04582 0.05156 0.05445 0.05751 Eigenvalues --- 0.06022 0.06309 0.06923 0.06982 0.08223 Eigenvalues --- 0.08538 0.09184 0.09998 0.11431 0.20851 Eigenvalues --- 0.22001 0.25000 0.27244 0.27434 0.27710 Eigenvalues --- 0.29854 0.30304 0.31795 0.31901 0.31940 Eigenvalues --- 0.31971 0.32050 0.32052 0.32056 0.33508 Eigenvalues --- 1.00791 RFO step: Lambda=-1.36313224D-04 EMin= 4.43372352D-03 Quartic linear search produced a step of 0.03901. Iteration 1 RMS(Cart)= 0.00412471 RMS(Int)= 0.00002049 Iteration 2 RMS(Cart)= 0.00001675 RMS(Int)= 0.00001279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001279 ClnCor: largest displacement from symmetrization is 6.58D-12 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88312 0.00117 0.00062 0.00363 0.00426 2.88738 R2 2.91082 -0.00198 0.00032 -0.00762 -0.00730 2.90352 R3 2.07046 0.00018 -0.00145 0.00143 -0.00001 2.07044 R4 2.06044 0.00002 -0.00183 0.00112 -0.00071 2.05973 R5 2.88312 0.00117 0.00062 0.00363 0.00426 2.88738 R6 2.28271 -0.00320 -0.00004 -0.00328 -0.00332 2.27939 R7 2.91082 -0.00198 0.00032 -0.00762 -0.00730 2.90352 R8 2.06044 0.00002 -0.00183 0.00112 -0.00071 2.05973 R9 2.07046 0.00018 -0.00145 0.00143 -0.00001 2.07044 R10 2.91205 0.00126 0.00037 0.00486 0.00524 2.91729 R11 2.06972 -0.00052 -0.00158 -0.00077 -0.00235 2.06737 R12 2.06238 -0.00057 -0.00182 -0.00080 -0.00262 2.05976 R13 2.06238 -0.00057 -0.00182 -0.00080 -0.00262 2.05976 R14 2.06972 -0.00052 -0.00158 -0.00077 -0.00235 2.06737 A1 1.83184 -0.00064 0.00074 -0.00255 -0.00182 1.83002 A2 1.87365 -0.00009 -0.00046 -0.00271 -0.00318 1.87047 A3 1.93456 0.00017 -0.00058 0.00146 0.00082 1.93538 A4 1.93904 0.00049 0.00021 0.00153 0.00173 1.94078 A5 2.00227 0.00073 0.00142 0.00888 0.01030 2.01257 A6 1.87897 -0.00068 -0.00134 -0.00701 -0.00838 1.87059 A7 1.89564 0.00036 -0.00092 0.00205 0.00114 1.89678 A8 2.19377 -0.00018 0.00046 -0.00103 -0.00057 2.19320 A9 2.19377 -0.00018 0.00046 -0.00103 -0.00057 2.19320 A10 1.83184 -0.00064 0.00074 -0.00255 -0.00182 1.83002 A11 1.93456 0.00017 -0.00058 0.00146 0.00082 1.93538 A12 1.87365 -0.00009 -0.00046 -0.00271 -0.00318 1.87047 A13 2.00227 0.00073 0.00142 0.00888 0.01030 2.01257 A14 1.93904 0.00049 0.00021 0.00153 0.00173 1.94078 A15 1.87897 -0.00068 -0.00134 -0.00701 -0.00838 1.87059 A16 1.81542 0.00043 -0.00007 0.00181 0.00174 1.81716 A17 1.91167 0.00019 -0.00006 0.00368 0.00361 1.91528 A18 1.98000 -0.00049 0.00049 -0.00559 -0.00511 1.97489 A19 1.91384 -0.00016 0.00029 0.00229 0.00257 1.91641 A20 1.97145 -0.00006 0.00013 -0.00303 -0.00291 1.96854 A21 1.87097 0.00011 -0.00075 0.00121 0.00048 1.87145 A22 1.81542 0.00043 -0.00007 0.00181 0.00174 1.81716 A23 1.98000 -0.00049 0.00049 -0.00559 -0.00511 1.97489 A24 1.91167 0.00019 -0.00006 0.00368 0.00361 1.91528 A25 1.97145 -0.00006 0.00013 -0.00303 -0.00291 1.96854 A26 1.91384 -0.00016 0.00029 0.00229 0.00257 1.91641 A27 1.87097 0.00011 -0.00075 0.00121 0.00048 1.87145 D1 -0.20069 -0.00008 0.00012 0.00001 0.00013 -0.20055 D2 2.94091 -0.00008 0.00012 0.00001 0.00013 2.94104 D3 1.86376 0.00012 0.00051 -0.00078 -0.00028 1.86348 D4 -1.27783 0.00012 0.00051 -0.00078 -0.00028 -1.27811 D5 -2.37178 -0.00065 -0.00174 -0.01002 -0.01174 -2.38352 D6 0.76981 -0.00065 -0.00174 -0.01002 -0.01174 0.75807 D7 0.52302 -0.00017 -0.00034 -0.00149 -0.00183 0.52119 D8 2.67191 -0.00023 0.00005 -0.00725 -0.00720 2.66471 D9 -1.52171 -0.00029 -0.00061 -0.00679 -0.00741 -1.52912 D10 -1.49666 0.00006 -0.00030 0.00239 0.00209 -1.49457 D11 0.65223 -0.00001 0.00009 -0.00338 -0.00328 0.64895 D12 2.74180 -0.00007 -0.00058 -0.00292 -0.00350 2.73830 D13 2.65055 0.00003 0.00026 0.00387 0.00414 2.65470 D14 -1.48374 -0.00004 0.00065 -0.00189 -0.00123 -1.48497 D15 0.60582 -0.00009 -0.00002 -0.00143 -0.00144 0.60438 D16 -0.20069 -0.00008 0.00012 0.00001 0.00013 -0.20055 D17 -2.37178 -0.00065 -0.00174 -0.01002 -0.01174 -2.38352 D18 1.86376 0.00012 0.00051 -0.00078 -0.00028 1.86348 D19 2.94091 -0.00008 0.00012 0.00001 0.00013 2.94104 D20 0.76981 -0.00065 -0.00174 -0.01002 -0.01174 0.75807 D21 -1.27783 0.00012 0.00051 -0.00078 -0.00028 -1.27811 D22 0.52302 -0.00017 -0.00034 -0.00149 -0.00183 0.52119 D23 -1.52171 -0.00029 -0.00061 -0.00679 -0.00741 -1.52912 D24 2.67191 -0.00023 0.00005 -0.00725 -0.00720 2.66471 D25 2.65055 0.00003 0.00026 0.00387 0.00414 2.65470 D26 0.60582 -0.00009 -0.00002 -0.00143 -0.00144 0.60438 D27 -1.48374 -0.00004 0.00065 -0.00189 -0.00123 -1.48497 D28 -1.49666 0.00006 -0.00030 0.00239 0.00209 -1.49457 D29 2.74180 -0.00007 -0.00058 -0.00292 -0.00350 2.73830 D30 0.65223 -0.00001 0.00009 -0.00338 -0.00328 0.64895 D31 -0.64980 -0.00052 0.00071 -0.00095 -0.00024 -0.65004 D32 -2.80427 -0.00016 0.00008 0.00647 0.00655 -2.79772 D33 1.39342 -0.00015 0.00074 0.00533 0.00608 1.39950 D34 1.39342 -0.00015 0.00074 0.00533 0.00608 1.39950 D35 -0.76105 0.00021 0.00012 0.01275 0.01287 -0.74818 D36 -2.84654 0.00022 0.00078 0.01161 0.01239 -2.83415 D37 -2.80427 -0.00016 0.00008 0.00647 0.00655 -2.79772 D38 1.32444 0.00019 -0.00054 0.01389 0.01335 1.33779 D39 -0.76105 0.00021 0.00012 0.01275 0.01287 -0.74818 Item Value Threshold Converged? Maximum Force 0.003199 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.011492 0.001800 NO RMS Displacement 0.004122 0.001200 NO Predicted change in Energy=-7.485320D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007005 0.013949 -0.003418 2 6 0 -0.010204 -0.000000 1.524356 3 6 0 1.431631 -0.013949 2.029826 4 6 0 2.282934 -0.303848 0.784032 5 6 0 1.468601 0.303848 -0.378194 6 1 0 1.750771 -0.102799 -1.349315 7 1 0 1.631939 1.384792 -0.419730 8 1 0 2.377744 -1.384792 0.644692 9 1 0 3.292038 0.102799 0.850401 10 1 0 1.549172 -0.722415 2.849751 11 1 0 1.643370 0.983339 2.431060 12 8 0 -0.998053 -0.000000 2.216508 13 1 0 -0.297819 -0.983339 -0.339430 14 1 0 -0.723511 0.722415 -0.393852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527935 0.000000 3 C 2.482825 1.527935 0.000000 4 C 2.429182 2.428762 1.536476 0.000000 5 C 1.536476 2.428762 2.429182 1.543763 0.000000 6 H 2.205853 3.371881 3.395341 2.207893 1.089981 7 H 2.166319 2.897197 2.827883 2.173556 1.094004 8 H 2.827883 2.897197 2.166319 1.094004 2.173556 9 H 3.395341 3.371881 2.205853 1.089981 2.207893 10 H 3.325821 2.170302 1.089962 2.231770 3.388118 11 H 3.089352 2.126823 1.095631 2.186000 2.895542 12 O 2.436886 1.206201 2.436886 3.592936 3.592936 13 H 1.095631 2.126823 3.089352 2.895542 2.186000 14 H 1.089962 2.170302 3.325821 3.388118 2.231770 6 7 8 9 10 6 H 0.000000 7 H 1.758175 0.000000 8 H 2.452074 3.059382 0.000000 9 H 2.693794 2.452074 1.758175 0.000000 10 H 4.249320 3.890588 2.446949 2.777762 0.000000 11 H 3.934777 2.878940 3.055890 2.447844 1.758912 12 O 4.503521 3.972941 3.972941 4.503521 2.722359 13 H 2.447844 3.055890 2.878940 3.934777 3.694636 14 H 2.777762 2.446949 3.890588 4.249320 4.215873 11 12 13 14 11 H 0.000000 12 O 2.826678 0.000000 13 H 3.913012 2.826678 0.000000 14 H 3.694636 2.722359 1.758912 0.000000 Stoichiometry C5H8O Framework group C2[C2(CO),X(C4H8)] Deg. of freedom 18 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.241413 0.032661 2 6 0 0.000000 -0.000000 0.923435 3 6 0 -0.000000 -1.241413 0.032661 4 6 0 -0.295856 -0.712931 -1.379407 5 6 0 0.295856 0.712931 -1.379407 6 1 0 -0.117883 1.341728 -2.167754 7 1 0 1.377403 0.665369 -1.537011 8 1 0 -1.377403 -0.665369 -1.537011 9 1 0 0.117883 -1.341728 -2.167754 10 1 0 -0.700118 -1.988273 0.406894 11 1 0 1.002283 -1.680281 0.089492 12 8 0 0.000000 -0.000000 2.129637 13 1 0 -1.002283 1.680281 0.089492 14 1 0 0.700118 1.988273 0.406894 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6208873 3.3485316 2.4003268 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted cartesian basis functions of B symmetry. There are 108 symmetry adapted basis functions of A symmetry. There are 102 symmetry adapted basis functions of B symmetry. 210 basis functions, 316 primitive gaussians, 222 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.3259997873 Hartrees. NAtoms= 14 NActive= 14 NUniq= 8 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.57D-05 NBF= 108 102 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 108 102 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105286/Gau-465335.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999999 -0.000000 0.000000 -0.001080 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) 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) = -270.658835181 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001592426 0.000483726 -0.000208634 2 6 -0.001597638 -0.000000000 0.001119411 3 6 0.000739816 -0.000483726 -0.001425490 4 6 -0.000356081 -0.000092620 0.000926695 5 6 -0.000992585 0.000092620 0.000018269 6 1 0.000244684 -0.000247677 -0.000252935 7 1 0.000252348 0.000116108 0.000039876 8 1 0.000048683 -0.000116108 -0.000250798 9 1 0.000321280 0.000247677 -0.000143616 10 1 -0.000116935 -0.000009222 0.000356887 11 1 -0.000054150 0.000313929 0.000221025 12 8 0.000519750 0.000000000 -0.000364171 13 1 -0.000226232 -0.000313929 -0.000024571 14 1 -0.000375365 0.000009222 -0.000011948 ------------------------------------------------------------------- Cartesian Forces: Max 0.001597638 RMS 0.000554936 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000634634 RMS 0.000195917 Search for a local minimum. Step number 3 out of a maximum of 90 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= -8.47D-05 DEPred=-7.49D-05 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-02 DXNew= 8.4853D-01 1.4703D-01 Trust test= 1.13D+00 RLast= 4.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00443 0.00449 0.00538 0.02157 0.02938 Eigenvalues --- 0.04392 0.04547 0.05138 0.05354 0.05731 Eigenvalues --- 0.06015 0.06327 0.06782 0.06937 0.07679 Eigenvalues --- 0.08564 0.09197 0.09977 0.11439 0.20849 Eigenvalues --- 0.23875 0.25000 0.25846 0.27241 0.28274 Eigenvalues --- 0.29893 0.30305 0.31868 0.31901 0.31971 Eigenvalues --- 0.32026 0.32050 0.32056 0.32232 0.35189 Eigenvalues --- 0.99107 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 RFO step: Lambda=-2.17410916D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.42758 -0.42758 Iteration 1 RMS(Cart)= 0.00221006 RMS(Int)= 0.00000647 Iteration 2 RMS(Cart)= 0.00000453 RMS(Int)= 0.00000464 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000464 ClnCor: largest displacement from symmetrization is 5.91D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88738 0.00037 0.00182 -0.00005 0.00177 2.88915 R2 2.90352 -0.00040 -0.00312 0.00076 -0.00236 2.90116 R3 2.07044 0.00035 -0.00001 0.00111 0.00110 2.07155 R4 2.05973 0.00026 -0.00030 0.00095 0.00065 2.06037 R5 2.88738 0.00037 0.00182 -0.00005 0.00177 2.88915 R6 2.27939 -0.00063 -0.00142 0.00029 -0.00113 2.27826 R7 2.90352 -0.00040 -0.00312 0.00076 -0.00236 2.90116 R8 2.05973 0.00026 -0.00030 0.00095 0.00065 2.06037 R9 2.07044 0.00035 -0.00001 0.00111 0.00110 2.07155 R10 2.91729 0.00010 0.00224 -0.00091 0.00133 2.91862 R11 2.06737 0.00015 -0.00101 0.00109 0.00008 2.06745 R12 2.05976 0.00038 -0.00112 0.00197 0.00085 2.06061 R13 2.05976 0.00038 -0.00112 0.00197 0.00085 2.06061 R14 2.06737 0.00015 -0.00101 0.00109 0.00008 2.06745 A1 1.83002 0.00034 -0.00078 0.00308 0.00230 1.83232 A2 1.87047 -0.00018 -0.00136 -0.00125 -0.00261 1.86786 A3 1.93538 -0.00021 0.00035 -0.00144 -0.00111 1.93426 A4 1.94078 0.00003 0.00074 -0.00029 0.00045 1.94123 A5 2.01257 0.00006 0.00440 -0.00084 0.00357 2.01614 A6 1.87059 -0.00005 -0.00358 0.00064 -0.00295 1.86764 A7 1.89678 -0.00059 0.00049 -0.00346 -0.00297 1.89381 A8 2.19320 0.00029 -0.00024 0.00173 0.00149 2.19469 A9 2.19320 0.00029 -0.00024 0.00173 0.00149 2.19469 A10 1.83002 0.00034 -0.00078 0.00308 0.00230 1.83232 A11 1.93538 -0.00021 0.00035 -0.00144 -0.00111 1.93426 A12 1.87047 -0.00018 -0.00136 -0.00125 -0.00261 1.86786 A13 2.01257 0.00006 0.00440 -0.00084 0.00357 2.01614 A14 1.94078 0.00003 0.00074 -0.00029 0.00045 1.94123 A15 1.87059 -0.00005 -0.00358 0.00064 -0.00295 1.86764 A16 1.81716 -0.00003 0.00074 -0.00046 0.00028 1.81745 A17 1.91528 0.00010 0.00154 0.00130 0.00284 1.91812 A18 1.97489 0.00013 -0.00218 0.00259 0.00040 1.97529 A19 1.91641 -0.00009 0.00110 -0.00234 -0.00125 1.91516 A20 1.96854 -0.00012 -0.00125 -0.00127 -0.00252 1.96602 A21 1.87145 0.00001 0.00021 0.00010 0.00031 1.87176 A22 1.81716 -0.00003 0.00074 -0.00046 0.00028 1.81745 A23 1.97489 0.00013 -0.00218 0.00259 0.00040 1.97529 A24 1.91528 0.00010 0.00154 0.00130 0.00284 1.91812 A25 1.96854 -0.00012 -0.00125 -0.00127 -0.00252 1.96602 A26 1.91641 -0.00009 0.00110 -0.00234 -0.00125 1.91516 A27 1.87145 0.00001 0.00021 0.00010 0.00031 1.87176 D1 -0.20055 -0.00003 0.00006 0.00058 0.00064 -0.19991 D2 2.94104 -0.00003 0.00006 0.00058 0.00064 2.94168 D3 1.86348 0.00009 -0.00012 0.00119 0.00107 1.86455 D4 -1.27811 0.00009 -0.00012 0.00119 0.00107 -1.27704 D5 -2.38352 -0.00019 -0.00502 0.00045 -0.00456 -2.38809 D6 0.75807 -0.00019 -0.00502 0.00045 -0.00456 0.75351 D7 0.52119 0.00001 -0.00078 -0.00140 -0.00218 0.51901 D8 2.66471 -0.00008 -0.00308 -0.00177 -0.00485 2.65986 D9 -1.52912 0.00008 -0.00317 0.00096 -0.00221 -1.53134 D10 -1.49457 0.00001 0.00089 -0.00150 -0.00061 -1.49518 D11 0.64895 -0.00008 -0.00140 -0.00188 -0.00328 0.64566 D12 2.73830 0.00008 -0.00150 0.00086 -0.00064 2.73766 D13 2.65470 0.00002 0.00177 -0.00149 0.00029 2.65498 D14 -1.48497 -0.00008 -0.00052 -0.00187 -0.00239 -1.48736 D15 0.60438 0.00009 -0.00062 0.00087 0.00025 0.60463 D16 -0.20055 -0.00003 0.00006 0.00058 0.00064 -0.19991 D17 -2.38352 -0.00019 -0.00502 0.00045 -0.00456 -2.38809 D18 1.86348 0.00009 -0.00012 0.00119 0.00107 1.86455 D19 2.94104 -0.00003 0.00006 0.00058 0.00064 2.94168 D20 0.75807 -0.00019 -0.00502 0.00045 -0.00456 0.75351 D21 -1.27811 0.00009 -0.00012 0.00119 0.00107 -1.27704 D22 0.52119 0.00001 -0.00078 -0.00140 -0.00218 0.51901 D23 -1.52912 0.00008 -0.00317 0.00096 -0.00221 -1.53134 D24 2.66471 -0.00008 -0.00308 -0.00177 -0.00485 2.65986 D25 2.65470 0.00002 0.00177 -0.00149 0.00029 2.65498 D26 0.60438 0.00009 -0.00062 0.00087 0.00025 0.60463 D27 -1.48497 -0.00008 -0.00052 -0.00187 -0.00239 -1.48736 D28 -1.49457 0.00001 0.00089 -0.00150 -0.00061 -1.49518 D29 2.73830 0.00008 -0.00150 0.00086 -0.00064 2.73766 D30 0.64895 -0.00008 -0.00140 -0.00188 -0.00328 0.64566 D31 -0.65004 0.00006 -0.00010 0.00320 0.00310 -0.64694 D32 -2.79772 -0.00001 0.00280 0.00106 0.00387 -2.79385 D33 1.39950 0.00011 0.00260 0.00337 0.00597 1.40546 D34 1.39950 0.00011 0.00260 0.00337 0.00597 1.40546 D35 -0.74818 0.00004 0.00550 0.00122 0.00673 -0.74145 D36 -2.83415 0.00017 0.00530 0.00353 0.00883 -2.82532 D37 -2.79772 -0.00001 0.00280 0.00106 0.00387 -2.79385 D38 1.33779 -0.00008 0.00571 -0.00108 0.00463 1.34242 D39 -0.74818 0.00004 0.00550 0.00122 0.00673 -0.74145 Item Value Threshold Converged? Maximum Force 0.000635 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.007401 0.001800 NO RMS Displacement 0.002210 0.001200 NO Predicted change in Energy=-1.087278D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007801 0.015970 -0.003256 2 6 0 -0.011704 -0.000000 1.525407 3 6 0 1.431750 -0.015970 2.029023 4 6 0 2.283236 -0.303665 0.784385 5 6 0 1.468373 0.303665 -0.378599 6 1 0 1.751038 -0.106716 -1.348508 7 1 0 1.635796 1.383944 -0.422264 8 1 0 2.381443 -1.383944 0.641933 9 1 0 3.291371 0.106716 0.849874 10 1 0 1.547689 -0.722799 2.851040 11 1 0 1.642108 0.981612 2.431847 12 8 0 -0.999064 -0.000000 2.217216 13 1 0 -0.298990 -0.981612 -0.338513 14 1 0 -0.725229 0.722799 -0.392898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528870 0.000000 3 C 2.481694 1.528870 0.000000 4 C 2.429023 2.430654 1.535227 0.000000 5 C 1.535227 2.430654 2.429023 1.544469 0.000000 6 H 2.205365 3.373134 3.393803 2.207092 1.090429 7 H 2.167323 2.902237 2.830230 2.173294 1.094047 8 H 2.830230 2.902237 2.167323 1.094047 2.173294 9 H 3.393803 3.373134 2.205365 1.090429 2.207092 10 H 3.326265 2.170587 1.090303 2.233332 3.389763 11 H 3.087580 2.126097 1.096215 2.185661 2.896274 12 O 2.438140 1.205603 2.438140 3.594261 3.594261 13 H 1.096215 2.126097 3.087580 2.896274 2.185661 14 H 1.090303 2.170587 3.326265 3.389763 2.233332 6 7 8 9 10 6 H 0.000000 7 H 1.758770 0.000000 8 H 2.447565 3.057729 0.000000 9 H 2.692780 2.447565 1.758770 0.000000 10 H 4.249367 3.893668 2.452022 2.780861 0.000000 11 H 3.935404 2.882337 3.057166 2.447070 1.757741 12 O 4.504313 3.978020 3.978020 4.504313 2.722153 13 H 2.447070 3.057166 2.882337 3.935404 3.694652 14 H 2.780861 2.452022 3.893668 4.249367 4.216521 11 12 13 14 11 H 0.000000 12 O 2.825847 0.000000 13 H 3.911138 2.825847 0.000000 14 H 3.694652 2.722153 1.757741 0.000000 Stoichiometry C5H8O Framework group C2[C2(CO),X(C4H8)] Deg. of freedom 18 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.240847 0.031848 2 6 0 0.000000 0.000000 0.925011 3 6 0 -0.000000 -1.240847 0.031848 4 6 0 -0.294502 -0.713873 -1.379708 5 6 0 0.294502 0.713873 -1.379708 6 1 0 -0.123981 1.340669 -2.167765 7 1 0 1.375467 0.667471 -1.541880 8 1 0 -1.375467 -0.667471 -1.541880 9 1 0 0.123981 -1.340669 -2.167765 10 1 0 -0.697249 -1.989624 0.408593 11 1 0 1.003299 -1.678583 0.090722 12 8 0 0.000000 0.000000 2.130615 13 1 0 -1.003299 1.678583 0.090722 14 1 0 0.697249 1.989624 0.408593 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6237600 3.3456398 2.3986984 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted cartesian basis functions of B symmetry. There are 108 symmetry adapted basis functions of A symmetry. There are 102 symmetry adapted basis functions of B symmetry. 210 basis functions, 316 primitive gaussians, 222 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.2955368036 Hartrees. NAtoms= 14 NActive= 14 NUniq= 8 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.57D-05 NBF= 108 102 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 108 102 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105286/Gau-465335.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000595 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) 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) = -270.658846910 A.U. after 8 cycles NFock= 8 Conv=0.71D-08 -V/T= 2.0043 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000227451 0.000028605 0.000020869 2 6 -0.000104180 -0.000000000 0.000072995 3 6 0.000058046 -0.000028605 -0.000220908 4 6 -0.000062993 -0.000013685 0.000353134 5 6 -0.000353420 0.000013685 -0.000061368 6 1 0.000061176 -0.000033996 -0.000067347 7 1 0.000011846 0.000092589 -0.000010488 8 1 0.000013903 -0.000092589 -0.000007553 9 1 0.000084188 0.000033996 -0.000034504 10 1 0.000037691 -0.000093720 0.000028207 11 1 -0.000003589 0.000094630 -0.000001011 12 8 0.000043799 0.000000000 -0.000030688 13 1 -0.000000275 -0.000094630 0.000003719 14 1 -0.000013643 0.000093720 -0.000045057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353420 RMS 0.000104561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000186979 RMS 0.000048850 Search for a local minimum. Step number 4 out of a maximum of 90 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.17D-05 DEPred=-1.09D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.51D-02 DXNew= 8.4853D-01 7.5432D-02 Trust test= 1.08D+00 RLast= 2.51D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00443 0.00448 0.00538 0.02206 0.02941 Eigenvalues --- 0.04391 0.04521 0.05132 0.05388 0.05719 Eigenvalues --- 0.05971 0.06303 0.06746 0.06940 0.07828 Eigenvalues --- 0.08596 0.09216 0.10109 0.11449 0.20859 Eigenvalues --- 0.22260 0.25000 0.25960 0.27240 0.28632 Eigenvalues --- 0.30302 0.30304 0.31901 0.31905 0.31971 Eigenvalues --- 0.32025 0.32050 0.32056 0.32315 0.32478 Eigenvalues --- 0.99168 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 2 RFO step: Lambda=-8.22009591D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.06572 -0.08547 0.01975 Iteration 1 RMS(Cart)= 0.00023013 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 3.92D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88915 0.00002 0.00003 0.00014 0.00017 2.88931 R2 2.90116 -0.00017 -0.00001 -0.00077 -0.00078 2.90038 R3 2.07155 0.00008 0.00007 0.00021 0.00029 2.07183 R4 2.06037 0.00009 0.00006 0.00022 0.00028 2.06065 R5 2.88915 0.00002 0.00003 0.00014 0.00017 2.88931 R6 2.27826 -0.00005 -0.00001 -0.00010 -0.00011 2.27815 R7 2.90116 -0.00017 -0.00001 -0.00077 -0.00078 2.90038 R8 2.06037 0.00009 0.00006 0.00022 0.00028 2.06065 R9 2.07155 0.00008 0.00007 0.00021 0.00029 2.07183 R10 2.91862 0.00019 -0.00002 0.00081 0.00079 2.91942 R11 2.06745 0.00009 0.00005 0.00023 0.00028 2.06773 R12 2.06061 0.00009 0.00011 0.00016 0.00027 2.06088 R13 2.06061 0.00009 0.00011 0.00016 0.00027 2.06088 R14 2.06745 0.00009 0.00005 0.00023 0.00028 2.06773 A1 1.83232 0.00004 0.00019 0.00004 0.00023 1.83254 A2 1.86786 -0.00004 -0.00011 -0.00020 -0.00031 1.86755 A3 1.93426 0.00002 -0.00009 0.00021 0.00013 1.93439 A4 1.94123 0.00000 -0.00000 0.00002 0.00002 1.94125 A5 2.01614 -0.00006 0.00003 -0.00034 -0.00031 2.01583 A6 1.86764 0.00004 -0.00003 0.00026 0.00023 1.86788 A7 1.89381 -0.00005 -0.00022 -0.00004 -0.00026 1.89355 A8 2.19469 0.00002 0.00011 0.00002 0.00013 2.19482 A9 2.19469 0.00002 0.00011 0.00002 0.00013 2.19482 A10 1.83232 0.00004 0.00019 0.00004 0.00023 1.83254 A11 1.93426 0.00002 -0.00009 0.00021 0.00013 1.93439 A12 1.86786 -0.00004 -0.00011 -0.00020 -0.00031 1.86755 A13 2.01614 -0.00006 0.00003 -0.00034 -0.00031 2.01583 A14 1.94123 0.00000 -0.00000 0.00002 0.00002 1.94125 A15 1.86764 0.00004 -0.00003 0.00026 0.00023 1.86788 A16 1.81745 -0.00002 -0.00002 -0.00002 -0.00004 1.81741 A17 1.91812 0.00000 0.00012 -0.00002 0.00009 1.91822 A18 1.97529 0.00003 0.00013 0.00021 0.00034 1.97563 A19 1.91516 0.00001 -0.00013 0.00016 0.00003 1.91518 A20 1.96602 -0.00001 -0.00011 -0.00025 -0.00035 1.96567 A21 1.87176 -0.00001 0.00001 -0.00007 -0.00006 1.87170 A22 1.81745 -0.00002 -0.00002 -0.00002 -0.00004 1.81741 A23 1.97529 0.00003 0.00013 0.00021 0.00034 1.97563 A24 1.91812 0.00000 0.00012 -0.00002 0.00009 1.91822 A25 1.96602 -0.00001 -0.00011 -0.00025 -0.00035 1.96567 A26 1.91516 0.00001 -0.00013 0.00016 0.00003 1.91518 A27 1.87176 -0.00001 0.00001 -0.00007 -0.00006 1.87170 D1 -0.19991 -0.00002 0.00004 -0.00007 -0.00003 -0.19994 D2 2.94168 -0.00002 0.00004 -0.00007 -0.00003 2.94165 D3 1.86455 -0.00001 0.00008 -0.00012 -0.00004 1.86451 D4 -1.27704 -0.00001 0.00008 -0.00012 -0.00004 -1.27708 D5 -2.38809 0.00002 -0.00007 0.00020 0.00013 -2.38796 D6 0.75351 0.00002 -0.00007 0.00020 0.00013 0.75363 D7 0.51901 -0.00001 -0.00011 -0.00005 -0.00016 0.51885 D8 2.65986 -0.00002 -0.00018 -0.00025 -0.00043 2.65943 D9 -1.53134 -0.00001 0.00000 -0.00021 -0.00021 -1.53155 D10 -1.49518 0.00001 -0.00008 0.00015 0.00007 -1.49511 D11 0.64566 -0.00001 -0.00015 -0.00005 -0.00020 0.64547 D12 2.73766 0.00001 0.00003 -0.00001 0.00002 2.73767 D13 2.65498 0.00000 -0.00006 0.00004 -0.00002 2.65496 D14 -1.48736 -0.00001 -0.00013 -0.00016 -0.00029 -1.48765 D15 0.60463 0.00000 0.00005 -0.00012 -0.00008 0.60456 D16 -0.19991 -0.00002 0.00004 -0.00007 -0.00003 -0.19994 D17 -2.38809 0.00002 -0.00007 0.00020 0.00013 -2.38796 D18 1.86455 -0.00001 0.00008 -0.00012 -0.00004 1.86451 D19 2.94168 -0.00002 0.00004 -0.00007 -0.00003 2.94165 D20 0.75351 0.00002 -0.00007 0.00020 0.00013 0.75363 D21 -1.27704 -0.00001 0.00008 -0.00012 -0.00004 -1.27708 D22 0.51901 -0.00001 -0.00011 -0.00005 -0.00016 0.51885 D23 -1.53134 -0.00001 0.00000 -0.00021 -0.00021 -1.53155 D24 2.65986 -0.00002 -0.00018 -0.00025 -0.00043 2.65943 D25 2.65498 0.00000 -0.00006 0.00004 -0.00002 2.65496 D26 0.60463 0.00000 0.00005 -0.00012 -0.00008 0.60456 D27 -1.48736 -0.00001 -0.00013 -0.00016 -0.00029 -1.48765 D28 -1.49518 0.00001 -0.00008 0.00015 0.00007 -1.49511 D29 2.73766 0.00001 0.00003 -0.00001 0.00002 2.73767 D30 0.64566 -0.00001 -0.00015 -0.00005 -0.00020 0.64547 D31 -0.64694 0.00000 0.00021 -0.00005 0.00015 -0.64678 D32 -2.79385 -0.00001 0.00012 -0.00016 -0.00003 -2.79389 D33 1.40546 0.00000 0.00027 -0.00002 0.00025 1.40572 D34 1.40546 0.00000 0.00027 -0.00002 0.00025 1.40572 D35 -0.74145 -0.00001 0.00019 -0.00012 0.00007 -0.74139 D36 -2.82532 0.00000 0.00034 0.00002 0.00035 -2.82497 D37 -2.79385 -0.00001 0.00012 -0.00016 -0.00003 -2.79389 D38 1.34242 -0.00002 0.00004 -0.00026 -0.00022 1.34219 D39 -0.74145 -0.00001 0.00019 -0.00012 0.00007 -0.74139 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000726 0.001800 YES RMS Displacement 0.000230 0.001200 YES Predicted change in Energy=-4.107787D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5289 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5352 -DE/DX = -0.0002 ! ! R3 R(1,13) 1.0962 -DE/DX = 0.0001 ! ! R4 R(1,14) 1.0903 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R6 R(2,12) 1.2056 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.5352 -DE/DX = -0.0002 ! ! R8 R(3,10) 1.0903 -DE/DX = 0.0001 ! ! R9 R(3,11) 1.0962 -DE/DX = 0.0001 ! ! R10 R(4,5) 1.5445 -DE/DX = 0.0002 ! ! R11 R(4,8) 1.094 -DE/DX = 0.0001 ! ! R12 R(4,9) 1.0904 -DE/DX = 0.0001 ! ! R13 R(5,6) 1.0904 -DE/DX = 0.0001 ! ! R14 R(5,7) 1.094 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 104.984 -DE/DX = 0.0 ! ! A2 A(2,1,13) 107.0205 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.8251 -DE/DX = 0.0 ! ! A4 A(5,1,13) 111.2241 -DE/DX = 0.0 ! ! A5 A(5,1,14) 115.5162 -DE/DX = -0.0001 ! ! A6 A(13,1,14) 107.0079 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.5072 -DE/DX = 0.0 ! ! A8 A(1,2,12) 125.7464 -DE/DX = 0.0 ! ! A9 A(3,2,12) 125.7464 -DE/DX = 0.0 ! ! A10 A(2,3,4) 104.984 -DE/DX = 0.0 ! ! A11 A(2,3,10) 110.8251 -DE/DX = 0.0 ! ! A12 A(2,3,11) 107.0205 -DE/DX = 0.0 ! ! A13 A(4,3,10) 115.5162 -DE/DX = -0.0001 ! ! A14 A(4,3,11) 111.2241 -DE/DX = 0.0 ! ! A15 A(10,3,11) 107.0079 -DE/DX = 0.0 ! ! A16 A(3,4,5) 104.132 -DE/DX = 0.0 ! ! A17 A(3,4,8) 109.9003 -DE/DX = 0.0 ! ! A18 A(3,4,9) 113.176 -DE/DX = 0.0 ! ! A19 A(5,4,8) 109.7304 -DE/DX = 0.0 ! ! A20 A(5,4,9) 112.6447 -DE/DX = 0.0 ! ! A21 A(8,4,9) 107.244 -DE/DX = 0.0 ! ! A22 A(1,5,4) 104.132 -DE/DX = 0.0 ! ! A23 A(1,5,6) 113.176 -DE/DX = 0.0 ! ! A24 A(1,5,7) 109.9003 -DE/DX = 0.0 ! ! A25 A(4,5,6) 112.6447 -DE/DX = 0.0 ! ! A26 A(4,5,7) 109.7304 -DE/DX = 0.0 ! ! A27 A(6,5,7) 107.244 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -11.454 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) 168.546 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 106.8311 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) -73.1689 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -136.8273 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 43.1727 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 29.7373 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 152.3986 -DE/DX = 0.0 ! ! D9 D(2,1,5,7) -87.7391 -DE/DX = 0.0 ! ! D10 D(13,1,5,4) -85.6675 -DE/DX = 0.0 ! ! D11 D(13,1,5,6) 36.9939 -DE/DX = 0.0 ! ! D12 D(13,1,5,7) 156.8562 -DE/DX = 0.0 ! ! D13 D(14,1,5,4) 152.1192 -DE/DX = 0.0 ! ! D14 D(14,1,5,6) -85.2195 -DE/DX = 0.0 ! ! D15 D(14,1,5,7) 34.6429 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -11.454 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -136.8273 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 106.8311 -DE/DX = 0.0 ! ! D19 D(12,2,3,4) 168.546 -DE/DX = 0.0 ! ! D20 D(12,2,3,10) 43.1727 -DE/DX = 0.0 ! ! D21 D(12,2,3,11) -73.1689 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 29.7373 -DE/DX = 0.0 ! ! D23 D(2,3,4,8) -87.7391 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) 152.3986 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 152.1192 -DE/DX = 0.0 ! ! D26 D(10,3,4,8) 34.6429 -DE/DX = 0.0 ! ! D27 D(10,3,4,9) -85.2195 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -85.6675 -DE/DX = 0.0 ! ! D29 D(11,3,4,8) 156.8562 -DE/DX = 0.0 ! ! D30 D(11,3,4,9) 36.9939 -DE/DX = 0.0 ! ! D31 D(3,4,5,1) -37.0667 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -160.0759 -DE/DX = 0.0 ! ! D33 D(3,4,5,7) 80.5271 -DE/DX = 0.0 ! ! D34 D(8,4,5,1) 80.5271 -DE/DX = 0.0 ! ! D35 D(8,4,5,6) -42.4822 -DE/DX = 0.0 ! ! D36 D(8,4,5,7) -161.8792 -DE/DX = 0.0 ! ! D37 D(9,4,5,1) -160.0759 -DE/DX = 0.0 ! ! D38 D(9,4,5,6) 76.9148 -DE/DX = 0.0 ! ! D39 D(9,4,5,7) -42.4822 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.007801 0.015970 -0.003256 2 6 0 -0.011704 -0.000000 1.525407 3 6 0 1.431750 -0.015970 2.029023 4 6 0 2.283236 -0.303665 0.784385 5 6 0 1.468373 0.303665 -0.378599 6 1 0 1.751038 -0.106716 -1.348508 7 1 0 1.635796 1.383944 -0.422264 8 1 0 2.381443 -1.383944 0.641933 9 1 0 3.291371 0.106716 0.849874 10 1 0 1.547689 -0.722799 2.851040 11 1 0 1.642108 0.981612 2.431847 12 8 0 -0.999064 -0.000000 2.217216 13 1 0 -0.298990 -0.981612 -0.338513 14 1 0 -0.725229 0.722799 -0.392898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528870 0.000000 3 C 2.481694 1.528870 0.000000 4 C 2.429023 2.430654 1.535227 0.000000 5 C 1.535227 2.430654 2.429023 1.544469 0.000000 6 H 2.205365 3.373134 3.393803 2.207092 1.090429 7 H 2.167323 2.902237 2.830230 2.173294 1.094047 8 H 2.830230 2.902237 2.167323 1.094047 2.173294 9 H 3.393803 3.373134 2.205365 1.090429 2.207092 10 H 3.326265 2.170587 1.090303 2.233332 3.389763 11 H 3.087580 2.126097 1.096215 2.185661 2.896274 12 O 2.438140 1.205603 2.438140 3.594261 3.594261 13 H 1.096215 2.126097 3.087580 2.896274 2.185661 14 H 1.090303 2.170587 3.326265 3.389763 2.233332 6 7 8 9 10 6 H 0.000000 7 H 1.758770 0.000000 8 H 2.447565 3.057729 0.000000 9 H 2.692780 2.447565 1.758770 0.000000 10 H 4.249367 3.893668 2.452022 2.780861 0.000000 11 H 3.935404 2.882337 3.057166 2.447070 1.757741 12 O 4.504313 3.978020 3.978020 4.504313 2.722153 13 H 2.447070 3.057166 2.882337 3.935404 3.694652 14 H 2.780861 2.452022 3.893668 4.249367 4.216521 11 12 13 14 11 H 0.000000 12 O 2.825847 0.000000 13 H 3.911138 2.825847 0.000000 14 H 3.694652 2.722153 1.757741 0.000000 Stoichiometry C5H8O Framework group C2[C2(CO),X(C4H8)] Deg. of freedom 18 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.240847 0.031848 2 6 0 0.000000 -0.000000 0.925011 3 6 0 -0.000000 -1.240847 0.031848 4 6 0 -0.294502 -0.713873 -1.379708 5 6 0 0.294502 0.713873 -1.379708 6 1 0 -0.123981 1.340669 -2.167765 7 1 0 1.375467 0.667471 -1.541880 8 1 0 -1.375467 -0.667471 -1.541880 9 1 0 0.123981 -1.340669 -2.167765 10 1 0 -0.697249 -1.989624 0.408593 11 1 0 1.003299 -1.678583 0.090722 12 8 0 0.000000 -0.000000 2.130615 13 1 0 -1.003299 1.678583 0.090722 14 1 0 0.697249 1.989624 0.408593 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6237600 3.3456398 2.3986984 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11611 -10.26136 -10.18195 -10.18173 -10.18077 Alpha occ. eigenvalues -- -10.18075 -1.05008 -0.84732 -0.73602 -0.69505 Alpha occ. eigenvalues -- -0.59744 -0.53964 -0.50133 -0.47761 -0.43752 Alpha occ. eigenvalues -- -0.43086 -0.41263 -0.40108 -0.36707 -0.35916 Alpha occ. eigenvalues -- -0.34764 -0.34487 -0.25032 Alpha virt. eigenvalues -- -0.03082 -0.00115 0.02246 0.02277 0.02501 Alpha virt. eigenvalues -- 0.04959 0.05548 0.05873 0.06735 0.07110 Alpha virt. eigenvalues -- 0.10235 0.10302 0.10445 0.10519 0.11576 Alpha virt. eigenvalues -- 0.11758 0.12126 0.13517 0.15140 0.16611 Alpha virt. eigenvalues -- 0.17151 0.17725 0.19400 0.20769 0.21075 Alpha virt. eigenvalues -- 0.22661 0.24290 0.24523 0.25892 0.25956 Alpha virt. eigenvalues -- 0.26571 0.27335 0.27446 0.30554 0.31591 Alpha virt. eigenvalues -- 0.32929 0.33967 0.36414 0.38150 0.40979 Alpha virt. eigenvalues -- 0.43106 0.44838 0.45683 0.47739 0.48453 Alpha virt. eigenvalues -- 0.50908 0.52104 0.54814 0.55794 0.56437 Alpha virt. eigenvalues -- 0.57062 0.59956 0.60964 0.61875 0.63617 Alpha virt. eigenvalues -- 0.63667 0.64801 0.67910 0.69609 0.70210 Alpha virt. eigenvalues -- 0.70210 0.71207 0.74958 0.77486 0.78834 Alpha virt. eigenvalues -- 0.82357 0.88496 0.92336 0.94824 0.95870 Alpha virt. eigenvalues -- 0.96638 0.98836 1.02868 1.03713 1.04976 Alpha virt. eigenvalues -- 1.10612 1.14496 1.14739 1.16878 1.19809 Alpha virt. eigenvalues -- 1.20583 1.22420 1.23359 1.24480 1.24690 Alpha virt. eigenvalues -- 1.29730 1.30719 1.31736 1.35517 1.36339 Alpha virt. eigenvalues -- 1.38732 1.40370 1.41279 1.51976 1.57528 Alpha virt. eigenvalues -- 1.66459 1.66619 1.69141 1.75242 1.82288 Alpha virt. eigenvalues -- 1.82439 1.83152 1.88568 1.90068 1.90169 Alpha virt. eigenvalues -- 1.96613 1.97353 2.08725 2.11037 2.12592 Alpha virt. eigenvalues -- 2.16184 2.20656 2.25291 2.26038 2.29594 Alpha virt. eigenvalues -- 2.31328 2.34657 2.35830 2.39574 2.39694 Alpha virt. eigenvalues -- 2.48324 2.53257 2.57199 2.59041 2.62873 Alpha virt. eigenvalues -- 2.68965 2.69825 2.75778 2.76409 2.77296 Alpha virt. eigenvalues -- 2.80647 2.82583 2.84534 2.87977 2.95809 Alpha virt. eigenvalues -- 2.97326 3.15049 3.20359 3.21887 3.23397 Alpha virt. eigenvalues -- 3.30631 3.35749 3.35957 3.37158 3.39954 Alpha virt. eigenvalues -- 3.40052 3.46039 3.48672 3.49298 3.53617 Alpha virt. eigenvalues -- 3.55265 3.55585 3.58063 3.58883 3.61400 Alpha virt. eigenvalues -- 3.62974 3.66469 3.66698 3.67873 3.69673 Alpha virt. eigenvalues -- 3.76770 3.79785 3.86439 4.06076 4.15350 Alpha virt. eigenvalues -- 4.20753 4.26031 4.28660 4.32229 4.33805 Alpha virt. eigenvalues -- 4.51264 4.51899 4.55137 5.08623 5.25596 Alpha virt. eigenvalues -- 6.01284 6.82053 6.84265 7.07830 7.22809 Alpha virt. eigenvalues -- 7.24268 23.85501 23.86804 24.02411 24.07521 Alpha virt. eigenvalues -- 24.12769 50.03265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.170373 0.344134 -0.231849 0.001065 0.242457 -0.016695 2 C 0.344134 4.873082 0.344134 -0.087324 -0.087324 -0.002798 3 C -0.231849 0.344134 5.170373 0.242457 0.001065 0.011663 4 C 0.001065 -0.087324 0.242457 5.271521 0.055726 -0.041349 5 C 0.242457 -0.087324 0.001065 0.055726 5.271521 0.412418 6 H -0.016695 -0.002798 0.011663 -0.041349 0.412418 0.591183 7 H -0.060317 0.016185 -0.008214 -0.036755 0.432984 -0.039824 8 H -0.008214 0.016185 -0.060317 0.432984 -0.036755 -0.009449 9 H 0.011663 -0.002798 -0.016695 0.412418 -0.041349 0.000361 10 H -0.000436 -0.038532 0.418726 -0.022031 0.003599 -0.000166 11 H -0.000694 -0.037641 0.420070 -0.062656 0.020781 -0.000268 12 O -0.071879 0.429818 -0.071879 -0.008008 -0.008008 -0.000205 13 H 0.420070 -0.037641 -0.000694 0.020781 -0.062656 -0.010559 14 H 0.418726 -0.038532 -0.000436 0.003599 -0.022031 0.001391 7 8 9 10 11 12 1 C -0.060317 -0.008214 0.011663 -0.000436 -0.000694 -0.071879 2 C 0.016185 0.016185 -0.002798 -0.038532 -0.037641 0.429818 3 C -0.008214 -0.060317 -0.016695 0.418726 0.420070 -0.071879 4 C -0.036755 0.432984 0.412418 -0.022031 -0.062656 -0.008008 5 C 0.432984 -0.036755 -0.041349 0.003599 0.020781 -0.008008 6 H -0.039824 -0.009449 0.000361 -0.000166 -0.000268 -0.000205 7 H 0.594334 0.006943 -0.009449 -0.000243 0.000392 0.000367 8 H 0.006943 0.594334 -0.039824 -0.009331 0.007013 0.000367 9 H -0.009449 -0.039824 0.591183 0.001391 -0.010559 -0.000205 10 H -0.000243 -0.009331 0.001391 0.548496 -0.028980 0.000114 11 H 0.000392 0.007013 -0.010559 -0.028980 0.562791 0.000721 12 O 0.000367 0.000367 -0.000205 0.000114 0.000721 8.170828 13 H 0.007013 0.000392 -0.000268 -0.000450 -0.000218 0.000721 14 H -0.009331 -0.000243 -0.000166 0.000011 -0.000450 0.000114 13 14 1 C 0.420070 0.418726 2 C -0.037641 -0.038532 3 C -0.000694 -0.000436 4 C 0.020781 0.003599 5 C -0.062656 -0.022031 6 H -0.010559 0.001391 7 H 0.007013 -0.009331 8 H 0.000392 -0.000243 9 H -0.000268 -0.000166 10 H -0.000450 0.000011 11 H -0.000218 -0.000450 12 O 0.000721 0.000114 13 H 0.562791 -0.028980 14 H -0.028980 0.548496 Mulliken charges: 1 1 C -0.218405 2 C 0.309051 3 C -0.218405 4 C -0.182429 5 C -0.182429 6 H 0.104297 7 H 0.105915 8 H 0.105915 9 H 0.104297 10 H 0.127833 11 H 0.129696 12 O -0.442866 13 H 0.129696 14 H 0.127833 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039124 2 C 0.309051 3 C 0.039124 4 C 0.027783 5 C 0.027783 12 O -0.442866 Electronic spatial extent (au): = 548.4259 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -3.2672 Tot= 3.2672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5000 YY= -35.5257 ZZ= -45.6683 XY= -0.1993 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3981 YY= 3.3723 ZZ= -6.7703 XY= -0.1993 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= -0.0000 ZZZ= -15.9383 XYY= 0.0000 XXY= 0.0000 XXZ= 2.3470 XZZ= -0.0000 YZZ= -0.0000 YYZ= 2.1963 XYZ= 1.0358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.6126 YYYY= -246.3000 ZZZZ= -454.0735 XXXY= -9.3224 XXXZ= 0.0000 YYYX= -7.6142 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -50.2287 XXZZ= -79.3412 YYZZ= -109.9783 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -4.2269 N-N= 2.352955368036D+02 E-N=-1.101055718060D+03 KE= 2.694975001818D+02 Symmetry A KE= 1.823008980079D+02 Symmetry B KE= 8.719660217383D+01 B after Tr= -0.001887 -0.009250 0.001345 Rot= 0.999998 0.001613 0.000000 -0.001130 Ang= 0.23 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,1,B4,2,A3,3,D2,0 H,5,B5,1,A4,2,D3,0 H,5,B6,1,A5,2,D4,0 H,4,B7,5,A6,1,D5,0 H,4,B8,5,A7,1,D6,0 H,3,B9,4,A8,5,D7,0 H,3,B10,4,A9,5,D8,0 O,2,B11,1,A10,5,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.5288699 B2=1.5288699 B3=1.53522716 B4=1.53522716 B5=1.09042911 B6=1.09404699 B7=1.09404699 B8=1.09042911 B9=1.09030336 B10=1.09621508 B11=1.20560333 B12=1.09621508 B13=1.09030336 A1=108.50719656 A2=104.98396932 A3=104.98396932 A4=113.17604061 A5=109.90028044 A6=109.73042044 A7=112.64473252 A8=115.51616421 A9=111.22412144 A10=125.74640172 A11=107.02048314 A12=110.82511554 D1=-11.4540208 D2=-11.4540208 D3=152.39856522 D4=-87.73910607 D5=80.52708667 D6=-160.07594152 D7=152.1192288 D8=-85.66745628 D9=168.5459792 D10=106.83107004 D11=-136.82734245 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-311+G(2d,p)\C5H8O1\BESSELMAN\08-Feb -2024\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ Geom=Connectivity\\C5H8O cycl opentanone\\0,1\C,0.0078008066,0.0159703116,-0.0032555316\C,-0.0117039 638,-0.0000000003,1.5254065248\C,1.4317497747,-0.0159703117,2.02902287 04\C,2.2832364683,-0.3036651531,0.7843845554\C,1.4683730924,0.30366515 36,-0.3785990038\H,1.7510382003,-0.1067155462,-1.3485081499\H,1.635795 653,1.3839437471,-0.4222643962\H,2.3814427404,-1.3839437465,0.64193277 92\H,3.2913705975,0.1067155471,0.849874189\H,1.5476887054,-0.722799091 8,2.8510402993\H,1.6421077628,0.9816115767,2.4318471483\O,-0.999063533 7,-0.0000000006,2.2172160915\H,-0.2989899411,-0.9816115769,-0.33851262 55\H,-0.7252294281,0.7227990915,-0.392897886\\Version=ES64L-G16RevC.01 \State=1-A\HF=-270.6588469\RMSD=7.100e-09\RMSF=1.046e-04\Dipole=1.0527 337,0.,-0.737615\Quadrupole=-2.5492959,2.522556,0.0267399,0.0851326,3. 5455889,0.1215023\PG=C02 [C2(C1O1),X(C4H8)]\\@ The archive entry for this job was punched. WE HAVE LEFT UNDONE THOSE THINGS WHICH WE OUGHT TO HAVE DONE, AND WE HAVE DONE THOSE THINGS WHICH WE OUGHT NOT TO HAVE DONE. BOOK OF COMMON PRAYER Job cpu time: 0 days 0 hours 3 minutes 36.2 seconds. Elapsed time: 0 days 0 hours 3 minutes 36.7 seconds. File lengths (MBytes): RWF= 29 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 8 06:42:49 2024. 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-1704971/105286/Gau-465335.chk" -------------------- C5H8O cyclopentanone -------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0078008066,0.0159703116,-0.0032555316 C,0,-0.0117039638,-0.0000000003,1.5254065248 C,0,1.4317497747,-0.0159703117,2.0290228704 C,0,2.2832364683,-0.3036651531,0.7843845554 C,0,1.4683730924,0.3036651536,-0.3785990038 H,0,1.7510382003,-0.1067155462,-1.3485081499 H,0,1.635795653,1.3839437471,-0.4222643962 H,0,2.3814427404,-1.3839437465,0.6419327792 H,0,3.2913705975,0.1067155471,0.849874189 H,0,1.5476887054,-0.7227990918,2.8510402993 H,0,1.6421077628,0.9816115767,2.4318471483 O,0,-0.9990635337,-0.0000000006,2.2172160915 H,0,-0.2989899411,-0.9816115769,-0.3385126255 H,0,-0.7252294281,0.7227990915,-0.392897886 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5289 calculate D2E/DX2 analytically ! ! R2 R(1,5) 1.5352 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0962 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0903 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5289 calculate D2E/DX2 analytically ! ! R6 R(2,12) 1.2056 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5352 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.0903 calculate D2E/DX2 analytically ! ! R9 R(3,11) 1.0962 calculate D2E/DX2 analytically ! ! R10 R(4,5) 1.5445 calculate D2E/DX2 analytically ! ! R11 R(4,8) 1.094 calculate D2E/DX2 analytically ! ! R12 R(4,9) 1.0904 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.0904 calculate D2E/DX2 analytically ! ! R14 R(5,7) 1.094 calculate D2E/DX2 analytically ! ! A1 A(2,1,5) 104.984 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 107.0205 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 110.8251 calculate D2E/DX2 analytically ! ! A4 A(5,1,13) 111.2241 calculate D2E/DX2 analytically ! ! A5 A(5,1,14) 115.5162 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 107.0079 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 108.5072 calculate D2E/DX2 analytically ! ! A8 A(1,2,12) 125.7464 calculate D2E/DX2 analytically ! ! A9 A(3,2,12) 125.7464 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 104.984 calculate D2E/DX2 analytically ! ! A11 A(2,3,10) 110.8251 calculate D2E/DX2 analytically ! ! A12 A(2,3,11) 107.0205 calculate D2E/DX2 analytically ! ! A13 A(4,3,10) 115.5162 calculate D2E/DX2 analytically ! ! A14 A(4,3,11) 111.2241 calculate D2E/DX2 analytically ! ! A15 A(10,3,11) 107.0079 calculate D2E/DX2 analytically ! ! A16 A(3,4,5) 104.132 calculate D2E/DX2 analytically ! ! A17 A(3,4,8) 109.9003 calculate D2E/DX2 analytically ! ! A18 A(3,4,9) 113.176 calculate D2E/DX2 analytically ! ! A19 A(5,4,8) 109.7304 calculate D2E/DX2 analytically ! ! A20 A(5,4,9) 112.6447 calculate D2E/DX2 analytically ! ! A21 A(8,4,9) 107.244 calculate D2E/DX2 analytically ! ! A22 A(1,5,4) 104.132 calculate D2E/DX2 analytically ! ! A23 A(1,5,6) 113.176 calculate D2E/DX2 analytically ! ! A24 A(1,5,7) 109.9003 calculate D2E/DX2 analytically ! ! A25 A(4,5,6) 112.6447 calculate D2E/DX2 analytically ! ! A26 A(4,5,7) 109.7304 calculate D2E/DX2 analytically ! ! A27 A(6,5,7) 107.244 calculate D2E/DX2 analytically ! ! D1 D(5,1,2,3) -11.454 calculate D2E/DX2 analytically ! ! D2 D(5,1,2,12) 168.546 calculate D2E/DX2 analytically ! ! D3 D(13,1,2,3) 106.8311 calculate D2E/DX2 analytically ! ! D4 D(13,1,2,12) -73.1689 calculate D2E/DX2 analytically ! ! D5 D(14,1,2,3) -136.8273 calculate D2E/DX2 analytically ! ! D6 D(14,1,2,12) 43.1727 calculate D2E/DX2 analytically ! ! D7 D(2,1,5,4) 29.7373 calculate D2E/DX2 analytically ! ! D8 D(2,1,5,6) 152.3986 calculate D2E/DX2 analytically ! ! D9 D(2,1,5,7) -87.7391 calculate D2E/DX2 analytically ! ! D10 D(13,1,5,4) -85.6675 calculate D2E/DX2 analytically ! ! D11 D(13,1,5,6) 36.9939 calculate D2E/DX2 analytically ! ! D12 D(13,1,5,7) 156.8562 calculate D2E/DX2 analytically ! ! D13 D(14,1,5,4) 152.1192 calculate D2E/DX2 analytically ! ! D14 D(14,1,5,6) -85.2195 calculate D2E/DX2 analytically ! ! D15 D(14,1,5,7) 34.6429 calculate D2E/DX2 analytically ! ! D16 D(1,2,3,4) -11.454 calculate D2E/DX2 analytically ! ! D17 D(1,2,3,10) -136.8273 calculate D2E/DX2 analytically ! ! D18 D(1,2,3,11) 106.8311 calculate D2E/DX2 analytically ! ! D19 D(12,2,3,4) 168.546 calculate D2E/DX2 analytically ! ! D20 D(12,2,3,10) 43.1727 calculate D2E/DX2 analytically ! ! D21 D(12,2,3,11) -73.1689 calculate D2E/DX2 analytically ! ! D22 D(2,3,4,5) 29.7373 calculate D2E/DX2 analytically ! ! D23 D(2,3,4,8) -87.7391 calculate D2E/DX2 analytically ! ! D24 D(2,3,4,9) 152.3986 calculate D2E/DX2 analytically ! ! D25 D(10,3,4,5) 152.1192 calculate D2E/DX2 analytically ! ! D26 D(10,3,4,8) 34.6429 calculate D2E/DX2 analytically ! ! D27 D(10,3,4,9) -85.2195 calculate D2E/DX2 analytically ! ! D28 D(11,3,4,5) -85.6675 calculate D2E/DX2 analytically ! ! D29 D(11,3,4,8) 156.8562 calculate D2E/DX2 analytically ! ! D30 D(11,3,4,9) 36.9939 calculate D2E/DX2 analytically ! ! D31 D(3,4,5,1) -37.0667 calculate D2E/DX2 analytically ! ! D32 D(3,4,5,6) -160.0759 calculate D2E/DX2 analytically ! ! D33 D(3,4,5,7) 80.5271 calculate D2E/DX2 analytically ! ! D34 D(8,4,5,1) 80.5271 calculate D2E/DX2 analytically ! ! D35 D(8,4,5,6) -42.4822 calculate D2E/DX2 analytically ! ! D36 D(8,4,5,7) -161.8792 calculate D2E/DX2 analytically ! ! D37 D(9,4,5,1) -160.0759 calculate D2E/DX2 analytically ! ! D38 D(9,4,5,6) 76.9148 calculate D2E/DX2 analytically ! ! D39 D(9,4,5,7) -42.4822 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 0.007801 0.015970 -0.003256 2 6 0 -0.011704 -0.000000 1.525407 3 6 0 1.431750 -0.015970 2.029023 4 6 0 2.283236 -0.303665 0.784385 5 6 0 1.468373 0.303665 -0.378599 6 1 0 1.751038 -0.106716 -1.348508 7 1 0 1.635796 1.383944 -0.422264 8 1 0 2.381443 -1.383944 0.641933 9 1 0 3.291371 0.106716 0.849874 10 1 0 1.547689 -0.722799 2.851040 11 1 0 1.642108 0.981612 2.431847 12 8 0 -0.999064 -0.000000 2.217216 13 1 0 -0.298990 -0.981612 -0.338513 14 1 0 -0.725229 0.722799 -0.392898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.528870 0.000000 3 C 2.481694 1.528870 0.000000 4 C 2.429023 2.430654 1.535227 0.000000 5 C 1.535227 2.430654 2.429023 1.544469 0.000000 6 H 2.205365 3.373134 3.393803 2.207092 1.090429 7 H 2.167323 2.902237 2.830230 2.173294 1.094047 8 H 2.830230 2.902237 2.167323 1.094047 2.173294 9 H 3.393803 3.373134 2.205365 1.090429 2.207092 10 H 3.326265 2.170587 1.090303 2.233332 3.389763 11 H 3.087580 2.126097 1.096215 2.185661 2.896274 12 O 2.438140 1.205603 2.438140 3.594261 3.594261 13 H 1.096215 2.126097 3.087580 2.896274 2.185661 14 H 1.090303 2.170587 3.326265 3.389763 2.233332 6 7 8 9 10 6 H 0.000000 7 H 1.758770 0.000000 8 H 2.447565 3.057729 0.000000 9 H 2.692780 2.447565 1.758770 0.000000 10 H 4.249367 3.893668 2.452022 2.780861 0.000000 11 H 3.935404 2.882337 3.057166 2.447070 1.757741 12 O 4.504313 3.978020 3.978020 4.504313 2.722153 13 H 2.447070 3.057166 2.882337 3.935404 3.694652 14 H 2.780861 2.452022 3.893668 4.249367 4.216521 11 12 13 14 11 H 0.000000 12 O 2.825847 0.000000 13 H 3.911138 2.825847 0.000000 14 H 3.694652 2.722153 1.757741 0.000000 Stoichiometry C5H8O Framework group C2[C2(CO),X(C4H8)] Deg. of freedom 18 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000000 1.240847 0.031848 2 6 0 0.000000 -0.000000 0.925011 3 6 0 -0.000000 -1.240847 0.031848 4 6 0 -0.294502 -0.713873 -1.379708 5 6 0 0.294502 0.713873 -1.379708 6 1 0 -0.123981 1.340669 -2.167765 7 1 0 1.375467 0.667471 -1.541880 8 1 0 -1.375467 -0.667471 -1.541880 9 1 0 0.123981 -1.340669 -2.167765 10 1 0 -0.697249 -1.989624 0.408593 11 1 0 1.003299 -1.678583 0.090722 12 8 0 0.000000 -0.000000 2.130615 13 1 0 -1.003299 1.678583 0.090722 14 1 0 0.697249 1.989624 0.408593 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6237600 3.3456398 2.3986984 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 116 symmetry adapted cartesian basis functions of A symmetry. There are 106 symmetry adapted cartesian basis functions of B symmetry. There are 108 symmetry adapted basis functions of A symmetry. There are 102 symmetry adapted basis functions of B symmetry. 210 basis functions, 316 primitive gaussians, 222 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 235.2955368036 Hartrees. NAtoms= 14 NActive= 14 NUniq= 8 SFac= 3.06D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 210 RedAO= T EigKep= 1.57D-05 NBF= 108 102 NBsUse= 210 1.00D-06 EigRej= -1.00D+00 NBFU= 108 102 Initial guess from the checkpoint file: "/scratch/webmo-1704971/105286/Gau-465335.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) 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) = -270.658846910 A.U. after 1 cycles NFock= 1 Conv=0.37D-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 0.85919440D+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. CalDSu exits because no D1Ps are significant. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 27. 27 vectors produced by pass 0 Test12= 1.59D-14 3.70D-09 XBig12= 4.65D+01 3.13D+00. AX will form 27 AO Fock derivatives at one time. 27 vectors produced by pass 1 Test12= 1.59D-14 3.70D-09 XBig12= 1.50D+01 1.41D+00. 27 vectors produced by pass 2 Test12= 1.59D-14 3.70D-09 XBig12= 6.17D-01 2.29D-01. 27 vectors produced by pass 3 Test12= 1.59D-14 3.70D-09 XBig12= 5.36D-03 1.26D-02. 27 vectors produced by pass 4 Test12= 1.59D-14 3.70D-09 XBig12= 1.74D-05 5.95D-04. 26 vectors produced by pass 5 Test12= 1.59D-14 3.70D-09 XBig12= 4.09D-08 2.80D-05. 10 vectors produced by pass 6 Test12= 1.59D-14 3.70D-09 XBig12= 5.79D-11 8.92D-07. 3 vectors produced by pass 7 Test12= 1.59D-14 3.70D-09 XBig12= 8.40D-14 5.56D-08. InvSVY: IOpt=1 It= 1 EMax= 8.88D-16 Solved reduced A of dimension 174 with 27 vectors. Isotropic polarizability for W= 0.000000 59.29 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) (B) (B) (A) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) Virtual (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) (A) (B) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (B) (B) (A) (A) (A) (B) (A) (B) (B) (A) (A) (A) (B) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.11611 -10.26136 -10.18195 -10.18173 -10.18077 Alpha occ. eigenvalues -- -10.18075 -1.05008 -0.84732 -0.73602 -0.69504 Alpha occ. eigenvalues -- -0.59744 -0.53964 -0.50133 -0.47761 -0.43752 Alpha occ. eigenvalues -- -0.43086 -0.41263 -0.40108 -0.36707 -0.35916 Alpha occ. eigenvalues -- -0.34764 -0.34487 -0.25032 Alpha virt. eigenvalues -- -0.03082 -0.00115 0.02246 0.02277 0.02501 Alpha virt. eigenvalues -- 0.04959 0.05548 0.05873 0.06735 0.07110 Alpha virt. eigenvalues -- 0.10235 0.10302 0.10445 0.10519 0.11576 Alpha virt. eigenvalues -- 0.11758 0.12126 0.13517 0.15140 0.16611 Alpha virt. eigenvalues -- 0.17151 0.17725 0.19400 0.20769 0.21075 Alpha virt. eigenvalues -- 0.22661 0.24290 0.24523 0.25892 0.25956 Alpha virt. eigenvalues -- 0.26571 0.27335 0.27446 0.30554 0.31591 Alpha virt. eigenvalues -- 0.32929 0.33967 0.36414 0.38150 0.40979 Alpha virt. eigenvalues -- 0.43106 0.44838 0.45683 0.47739 0.48453 Alpha virt. eigenvalues -- 0.50908 0.52104 0.54814 0.55794 0.56437 Alpha virt. eigenvalues -- 0.57062 0.59956 0.60964 0.61875 0.63617 Alpha virt. eigenvalues -- 0.63667 0.64801 0.67910 0.69609 0.70210 Alpha virt. eigenvalues -- 0.70210 0.71207 0.74958 0.77486 0.78834 Alpha virt. eigenvalues -- 0.82357 0.88496 0.92336 0.94824 0.95870 Alpha virt. eigenvalues -- 0.96638 0.98836 1.02868 1.03713 1.04976 Alpha virt. eigenvalues -- 1.10612 1.14496 1.14739 1.16878 1.19809 Alpha virt. eigenvalues -- 1.20583 1.22420 1.23359 1.24480 1.24690 Alpha virt. eigenvalues -- 1.29730 1.30719 1.31736 1.35517 1.36339 Alpha virt. eigenvalues -- 1.38732 1.40370 1.41279 1.51976 1.57528 Alpha virt. eigenvalues -- 1.66459 1.66619 1.69141 1.75242 1.82288 Alpha virt. eigenvalues -- 1.82439 1.83152 1.88568 1.90068 1.90169 Alpha virt. eigenvalues -- 1.96613 1.97353 2.08725 2.11037 2.12592 Alpha virt. eigenvalues -- 2.16184 2.20656 2.25291 2.26038 2.29594 Alpha virt. eigenvalues -- 2.31328 2.34657 2.35830 2.39574 2.39694 Alpha virt. eigenvalues -- 2.48324 2.53257 2.57199 2.59041 2.62873 Alpha virt. eigenvalues -- 2.68965 2.69825 2.75778 2.76409 2.77296 Alpha virt. eigenvalues -- 2.80647 2.82583 2.84534 2.87977 2.95809 Alpha virt. eigenvalues -- 2.97326 3.15049 3.20359 3.21887 3.23397 Alpha virt. eigenvalues -- 3.30631 3.35749 3.35957 3.37158 3.39954 Alpha virt. eigenvalues -- 3.40052 3.46039 3.48672 3.49298 3.53617 Alpha virt. eigenvalues -- 3.55265 3.55585 3.58063 3.58883 3.61400 Alpha virt. eigenvalues -- 3.62974 3.66469 3.66698 3.67873 3.69673 Alpha virt. eigenvalues -- 3.76770 3.79785 3.86439 4.06076 4.15350 Alpha virt. eigenvalues -- 4.20753 4.26031 4.28660 4.32229 4.33805 Alpha virt. eigenvalues -- 4.51264 4.51899 4.55137 5.08623 5.25596 Alpha virt. eigenvalues -- 6.01284 6.82053 6.84265 7.07830 7.22809 Alpha virt. eigenvalues -- 7.24268 23.85501 23.86804 24.02411 24.07521 Alpha virt. eigenvalues -- 24.12769 50.03265 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.170373 0.344134 -0.231849 0.001065 0.242457 -0.016695 2 C 0.344134 4.873083 0.344134 -0.087324 -0.087324 -0.002798 3 C -0.231849 0.344134 5.170373 0.242457 0.001065 0.011663 4 C 0.001065 -0.087324 0.242457 5.271520 0.055726 -0.041349 5 C 0.242457 -0.087324 0.001065 0.055726 5.271520 0.412418 6 H -0.016695 -0.002798 0.011663 -0.041349 0.412418 0.591183 7 H -0.060317 0.016185 -0.008214 -0.036755 0.432984 -0.039824 8 H -0.008214 0.016185 -0.060317 0.432984 -0.036755 -0.009449 9 H 0.011663 -0.002798 -0.016695 0.412418 -0.041349 0.000361 10 H -0.000436 -0.038532 0.418726 -0.022031 0.003599 -0.000166 11 H -0.000694 -0.037641 0.420070 -0.062656 0.020781 -0.000268 12 O -0.071878 0.429818 -0.071878 -0.008008 -0.008008 -0.000205 13 H 0.420070 -0.037641 -0.000694 0.020781 -0.062656 -0.010559 14 H 0.418726 -0.038532 -0.000436 0.003599 -0.022031 0.001391 7 8 9 10 11 12 1 C -0.060317 -0.008214 0.011663 -0.000436 -0.000694 -0.071878 2 C 0.016185 0.016185 -0.002798 -0.038532 -0.037641 0.429818 3 C -0.008214 -0.060317 -0.016695 0.418726 0.420070 -0.071878 4 C -0.036755 0.432984 0.412418 -0.022031 -0.062656 -0.008008 5 C 0.432984 -0.036755 -0.041349 0.003599 0.020781 -0.008008 6 H -0.039824 -0.009449 0.000361 -0.000166 -0.000268 -0.000205 7 H 0.594335 0.006943 -0.009449 -0.000243 0.000392 0.000367 8 H 0.006943 0.594335 -0.039824 -0.009331 0.007014 0.000367 9 H -0.009449 -0.039824 0.591183 0.001391 -0.010559 -0.000205 10 H -0.000243 -0.009331 0.001391 0.548496 -0.028980 0.000114 11 H 0.000392 0.007014 -0.010559 -0.028980 0.562791 0.000721 12 O 0.000367 0.000367 -0.000205 0.000114 0.000721 8.170828 13 H 0.007014 0.000392 -0.000268 -0.000450 -0.000218 0.000721 14 H -0.009331 -0.000243 -0.000166 0.000011 -0.000450 0.000114 13 14 1 C 0.420070 0.418726 2 C -0.037641 -0.038532 3 C -0.000694 -0.000436 4 C 0.020781 0.003599 5 C -0.062656 -0.022031 6 H -0.010559 0.001391 7 H 0.007014 -0.009331 8 H 0.000392 -0.000243 9 H -0.000268 -0.000166 10 H -0.000450 0.000011 11 H -0.000218 -0.000450 12 O 0.000721 0.000114 13 H 0.562791 -0.028980 14 H -0.028980 0.548496 Mulliken charges: 1 1 C -0.218405 2 C 0.309051 3 C -0.218405 4 C -0.182428 5 C -0.182428 6 H 0.104297 7 H 0.105915 8 H 0.105915 9 H 0.104297 10 H 0.127833 11 H 0.129696 12 O -0.442866 13 H 0.129696 14 H 0.127833 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.039124 2 C 0.309051 3 C 0.039124 4 C 0.027783 5 C 0.027783 12 O -0.442866 APT charges: 1 1 C -0.082770 2 C 0.820910 3 C -0.082770 4 C 0.102927 5 C 0.102927 6 H -0.028010 7 H -0.037374 8 H -0.037374 9 H -0.028010 10 H 0.000160 11 H 0.001076 12 O -0.732928 13 H 0.001076 14 H 0.000160 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.081534 2 C 0.820910 3 C -0.081534 4 C 0.037544 5 C 0.037544 12 O -0.732928 Electronic spatial extent (au): = 548.4259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0000 Z= -3.2672 Tot= 3.2672 Quadrupole moment (field-independent basis, Debye-Ang): XX= -35.5000 YY= -35.5257 ZZ= -45.6683 XY= -0.1993 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.3981 YY= 3.3723 ZZ= -6.7703 XY= -0.1993 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0000 YYY= 0.0000 ZZZ= -15.9383 XYY= -0.0000 XXY= 0.0000 XXZ= 2.3470 XZZ= 0.0000 YZZ= 0.0000 YYZ= 2.1963 XYZ= 1.0358 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -71.6126 YYYY= -246.3000 ZZZZ= -454.0735 XXXY= -9.3224 XXXZ= 0.0000 YYYX= -7.6142 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -50.2287 XXZZ= -79.3413 YYZZ= -109.9783 XXYZ= 0.0000 YYXZ= -0.0000 ZZXY= -4.2269 N-N= 2.352955368036D+02 E-N=-1.101055713494D+03 KE= 2.694974987638D+02 Symmetry A KE= 1.823008972126D+02 Symmetry B KE= 8.719660155121D+01 Exact polarizability: 48.973 0.572 61.890 -0.000 0.000 66.997 Approx polarizability: 73.875 -0.483 82.168 0.000 -0.000 92.432 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -13.9429 -12.7758 -0.0008 -0.0007 0.0008 7.7122 Low frequencies --- 95.6391 228.8676 451.2676 Diagonal vibrational polarizability: 16.3573404 3.6303189 3.1884491 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 B A B Frequencies -- 95.6138 228.8676 451.2676 Red. masses -- 2.4416 1.5756 2.4167 Frc consts -- 0.0132 0.0486 0.2900 IR Inten -- 5.3811 0.1341 3.2665 Atom AN X Y Z X Y Z X Y Z 1 6 -0.17 -0.01 -0.01 0.08 0.01 0.03 0.01 -0.12 0.02 2 6 -0.04 0.01 0.00 -0.00 -0.00 0.01 0.21 -0.08 -0.00 3 6 -0.17 -0.01 0.01 -0.08 -0.01 0.03 0.01 -0.12 -0.02 4 6 0.09 0.00 -0.05 0.12 -0.06 -0.03 -0.00 0.06 -0.00 5 6 0.09 0.00 0.05 -0.12 0.06 -0.03 -0.00 0.06 0.00 6 1 0.23 -0.00 -0.03 -0.38 0.01 0.07 -0.13 0.09 0.09 7 1 0.12 0.01 0.25 -0.15 0.26 -0.26 -0.02 0.14 -0.10 8 1 0.12 0.01 -0.25 0.15 -0.26 -0.26 -0.02 0.14 0.10 9 1 0.23 -0.00 0.03 0.38 -0.01 0.07 -0.13 0.09 -0.09 10 1 -0.37 0.15 -0.06 -0.24 0.12 -0.02 -0.27 0.13 -0.05 11 1 -0.27 -0.22 0.16 -0.16 -0.18 0.18 -0.16 -0.50 -0.09 12 8 0.19 0.01 0.00 0.00 0.00 0.01 -0.09 0.15 -0.00 13 1 -0.27 -0.22 -0.16 0.16 0.18 0.18 -0.16 -0.50 0.09 14 1 -0.37 0.15 0.06 0.24 -0.12 -0.02 -0.27 0.13 0.05 4 5 6 B A B Frequencies -- 471.2053 569.3729 589.3632 Red. masses -- 3.0030 3.1964 2.1204 Frc consts -- 0.3929 0.6105 0.4339 IR Inten -- 4.7028 5.4123 2.5417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.10 0.06 -0.13 -0.04 0.00 0.05 0.07 2 6 -0.18 -0.09 0.00 0.00 -0.00 0.19 0.15 0.07 0.00 3 6 0.00 -0.11 -0.10 -0.06 0.13 -0.04 0.00 0.05 -0.07 4 6 -0.01 0.00 -0.08 -0.03 0.03 -0.15 -0.07 -0.08 -0.12 5 6 -0.01 0.00 0.08 0.03 -0.03 -0.15 -0.07 -0.08 0.12 6 1 0.05 0.09 0.12 -0.11 0.09 0.01 0.31 0.04 0.02 7 1 -0.00 -0.02 0.12 0.00 0.00 -0.32 -0.04 -0.34 0.39 8 1 -0.00 -0.02 -0.12 -0.00 -0.00 -0.32 -0.04 -0.34 -0.39 9 1 0.05 0.09 -0.12 0.11 -0.09 0.01 0.31 0.04 -0.02 10 1 0.24 -0.41 -0.25 0.21 -0.16 -0.13 0.04 0.11 0.11 11 1 0.16 0.22 -0.14 0.08 0.41 -0.18 -0.02 -0.01 -0.23 12 8 0.08 0.24 0.00 -0.00 0.00 0.23 -0.05 0.02 0.00 13 1 0.16 0.22 0.14 -0.08 -0.41 -0.18 -0.02 -0.01 0.23 14 1 0.24 -0.41 0.25 -0.21 0.16 -0.13 0.04 0.11 -0.11 7 8 9 A A B Frequencies -- 706.4278 808.2837 841.5214 Red. masses -- 2.0042 2.5481 1.9884 Frc consts -- 0.5893 0.9808 0.8296 IR Inten -- 1.5008 2.3293 10.2359 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.09 -0.07 0.08 0.23 -0.05 0.03 0.04 0.12 2 6 0.00 0.00 0.11 0.00 0.00 0.04 -0.05 0.12 -0.00 3 6 0.09 -0.09 -0.07 -0.08 -0.23 -0.05 0.03 0.04 -0.12 4 6 0.03 0.02 -0.06 -0.03 -0.05 0.05 0.04 -0.11 -0.07 5 6 -0.03 -0.02 -0.06 0.03 0.05 0.05 0.04 -0.11 0.07 6 1 0.17 -0.06 -0.20 -0.14 -0.11 0.01 -0.38 -0.13 0.28 7 1 0.01 -0.07 0.17 -0.00 0.07 -0.15 -0.01 0.17 -0.29 8 1 -0.01 0.07 0.17 0.00 -0.07 -0.15 -0.01 0.17 0.29 9 1 -0.17 0.06 -0.20 0.14 0.11 0.01 -0.38 -0.13 -0.28 10 1 -0.24 0.14 -0.22 0.19 -0.50 -0.09 -0.14 0.19 -0.14 11 1 -0.09 -0.47 0.01 0.08 0.09 -0.24 -0.04 -0.09 0.13 12 8 -0.00 0.00 0.14 -0.00 0.00 0.03 0.01 0.00 -0.00 13 1 0.09 0.47 0.01 -0.08 -0.09 -0.24 -0.04 -0.09 -0.13 14 1 0.24 -0.14 -0.22 -0.19 0.50 -0.09 -0.14 0.19 0.14 10 11 12 A B A Frequencies -- 891.7424 925.0024 965.4476 Red. masses -- 2.7280 1.4518 1.2433 Frc consts -- 1.2781 0.7319 0.6828 IR Inten -- 0.3192 1.0121 0.0840 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 -0.10 -0.09 0.02 0.03 0.05 0.01 0.02 2 6 -0.00 -0.00 0.00 0.10 -0.02 -0.00 0.00 0.00 -0.01 3 6 -0.03 0.06 -0.10 -0.09 0.02 -0.03 -0.05 -0.01 0.02 4 6 0.11 0.18 0.14 0.05 -0.03 0.02 0.07 -0.02 -0.04 5 6 -0.11 -0.18 0.14 0.05 -0.03 -0.02 -0.07 0.02 -0.04 6 1 -0.21 -0.35 0.06 -0.15 -0.30 -0.13 0.23 0.02 -0.20 7 1 -0.11 -0.13 0.06 0.08 0.38 0.07 -0.01 -0.05 0.29 8 1 0.11 0.13 0.06 0.08 0.38 -0.07 0.01 0.05 0.29 9 1 0.21 0.35 0.06 -0.15 -0.30 0.13 -0.23 -0.02 -0.20 10 1 -0.07 -0.07 -0.44 0.15 -0.14 0.08 0.01 -0.18 -0.20 11 1 -0.02 0.10 -0.07 0.00 0.18 -0.34 0.05 0.25 0.41 12 8 0.00 -0.00 -0.01 -0.02 0.01 -0.00 -0.00 -0.00 -0.01 13 1 0.02 -0.10 -0.07 0.00 0.18 0.34 -0.05 -0.25 0.41 14 1 0.07 0.07 -0.44 0.15 -0.14 -0.08 -0.01 0.18 -0.20 13 14 15 B A B Frequencies -- 965.7625 1028.0753 1149.2896 Red. masses -- 1.8187 2.0263 4.5045 Frc consts -- 0.9994 1.2618 3.5055 IR Inten -- 9.1201 0.5584 71.6769 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.11 -0.01 0.06 0.11 0.00 -0.19 0.04 2 6 -0.02 -0.05 -0.00 -0.00 -0.00 -0.02 -0.06 0.45 -0.00 3 6 0.01 0.06 -0.11 0.01 -0.06 0.11 0.00 -0.19 -0.04 4 6 -0.00 -0.01 0.13 0.01 0.14 -0.09 0.00 0.01 0.12 5 6 -0.00 -0.01 -0.13 -0.01 -0.14 -0.09 0.00 0.01 -0.12 6 1 0.14 -0.16 -0.32 -0.10 -0.39 -0.24 0.14 0.21 -0.03 7 1 -0.00 -0.28 -0.09 -0.04 -0.22 -0.24 0.05 0.09 0.15 8 1 -0.00 -0.28 0.09 0.04 0.22 -0.24 0.05 0.09 -0.15 9 1 0.14 -0.16 0.32 0.10 0.39 -0.24 0.14 0.21 0.03 10 1 -0.13 0.05 -0.42 0.08 -0.02 0.32 0.01 -0.17 -0.00 11 1 -0.06 -0.10 -0.13 0.05 0.01 0.11 0.02 -0.18 -0.43 12 8 0.00 0.02 -0.00 0.00 0.00 -0.02 0.01 -0.07 0.00 13 1 -0.06 -0.10 0.13 -0.05 -0.01 0.11 0.02 -0.18 0.43 14 1 -0.13 0.05 0.42 -0.08 0.02 0.32 0.01 -0.17 0.00 16 17 18 B A A Frequencies -- 1169.7628 1173.8111 1221.8100 Red. masses -- 1.5307 1.3950 1.4715 Frc consts -- 1.2341 1.1325 1.2943 IR Inten -- 2.4583 0.6097 0.0926 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 -0.01 0.00 -0.03 0.03 0.08 -0.05 0.00 -0.02 2 6 0.16 0.05 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 -0.09 -0.01 -0.00 0.03 -0.03 0.08 0.05 -0.00 -0.02 4 6 0.03 -0.00 0.01 0.01 0.08 -0.04 -0.13 0.01 0.01 5 6 0.03 -0.00 -0.01 -0.01 -0.08 -0.04 0.13 -0.01 0.01 6 1 -0.00 0.20 0.17 0.03 0.43 0.34 -0.17 -0.18 0.03 7 1 -0.02 -0.25 -0.25 -0.02 -0.07 -0.11 0.11 0.21 -0.17 8 1 -0.02 -0.25 0.25 0.02 0.07 -0.11 -0.11 -0.21 -0.17 9 1 -0.00 0.20 -0.17 -0.03 -0.43 0.34 0.17 0.18 0.03 10 1 0.04 -0.26 -0.26 -0.04 -0.18 -0.34 -0.09 0.00 -0.26 11 1 0.03 0.27 0.26 0.01 -0.10 -0.03 0.05 0.06 0.49 12 8 -0.02 -0.01 0.00 -0.00 -0.00 -0.04 -0.00 -0.00 -0.00 13 1 0.03 0.27 -0.26 -0.01 0.10 -0.03 -0.05 -0.06 0.49 14 1 0.04 -0.26 0.26 0.04 0.18 -0.34 0.09 -0.00 -0.26 19 20 21 B B A Frequencies -- 1255.4609 1298.5844 1307.4745 Red. masses -- 1.4329 1.2852 1.3594 Frc consts -- 1.3307 1.2769 1.3692 IR Inten -- 1.2047 4.8603 1.2835 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.03 0.11 0.02 -0.05 0.07 0.01 -0.05 0.10 2 6 -0.03 -0.04 0.00 0.05 0.03 -0.00 0.00 0.00 -0.00 3 6 -0.04 -0.03 -0.11 0.02 -0.05 -0.07 -0.01 0.05 0.10 4 6 0.04 0.01 0.05 -0.04 0.03 0.01 -0.03 -0.03 -0.02 5 6 0.04 0.01 -0.05 -0.04 0.03 -0.01 0.03 0.03 -0.02 6 1 0.04 0.15 0.05 0.01 -0.20 -0.22 -0.02 -0.26 -0.23 7 1 0.01 -0.18 -0.19 0.00 0.17 0.26 0.06 0.27 0.14 8 1 0.01 -0.18 0.19 0.00 0.17 -0.26 -0.06 -0.27 0.14 9 1 0.04 0.15 -0.05 0.01 -0.20 0.22 0.02 0.26 -0.23 10 1 0.07 0.21 0.57 -0.02 0.04 0.03 -0.02 -0.14 -0.32 11 1 0.01 0.11 0.02 0.08 0.15 0.52 -0.06 -0.13 -0.34 12 8 0.00 0.02 -0.00 -0.01 -0.00 0.00 0.00 -0.00 -0.03 13 1 0.01 0.11 -0.02 0.08 0.15 -0.52 0.06 0.13 -0.34 14 1 0.07 0.21 -0.57 -0.02 0.04 -0.03 0.02 0.14 -0.32 22 23 24 A B B Frequencies -- 1341.6033 1345.1382 1450.6809 Red. masses -- 1.3150 1.4951 1.0823 Frc consts -- 1.3945 1.5939 1.3420 IR Inten -- 0.2377 2.1810 21.6646 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.03 -0.02 0.01 0.04 0.01 0.01 -0.05 -0.03 2 6 0.00 -0.00 -0.00 0.01 -0.06 -0.00 0.01 -0.01 0.00 3 6 -0.02 -0.03 -0.02 0.01 0.04 -0.01 0.01 -0.05 0.03 4 6 -0.00 0.10 -0.03 -0.02 -0.09 0.10 0.00 -0.00 -0.01 5 6 0.00 -0.10 -0.03 -0.02 -0.09 -0.10 0.00 -0.00 0.01 6 1 -0.00 0.08 0.12 0.11 0.45 0.25 -0.00 -0.01 0.01 7 1 0.09 0.55 0.32 0.05 0.34 0.25 0.00 -0.01 -0.01 8 1 -0.09 -0.55 0.32 0.05 0.34 -0.25 0.00 -0.01 0.01 9 1 0.00 -0.08 0.12 0.11 0.45 -0.25 -0.00 -0.01 -0.01 10 1 0.00 0.06 0.21 -0.02 0.05 -0.07 -0.39 0.29 -0.09 11 1 0.02 0.07 -0.03 0.00 0.04 0.07 0.21 0.41 -0.19 12 8 -0.00 0.00 0.01 -0.00 0.01 0.00 0.00 0.00 -0.00 13 1 -0.02 -0.07 -0.03 0.00 0.04 -0.07 0.21 0.41 0.19 14 1 -0.00 -0.06 0.21 -0.02 0.05 0.07 -0.39 0.29 0.09 25 26 27 A B A Frequencies -- 1451.6665 1498.9751 1511.9902 Red. masses -- 1.0833 1.0841 1.1008 Frc consts -- 1.3451 1.4352 1.4828 IR Inten -- 0.0128 4.8581 2.0198 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 -0.03 -0.00 -0.00 0.00 0.00 -0.01 -0.01 2 6 0.00 -0.00 -0.00 0.00 0.01 0.00 0.00 0.00 0.00 3 6 -0.02 0.05 -0.03 -0.00 -0.00 -0.00 -0.00 0.01 -0.01 4 6 -0.01 0.01 -0.01 -0.03 -0.03 -0.04 0.03 0.03 0.05 5 6 0.01 -0.01 -0.01 -0.03 -0.03 0.04 -0.03 -0.03 0.05 6 1 -0.09 -0.00 0.05 0.46 0.04 -0.19 0.45 0.05 -0.16 7 1 0.02 -0.03 0.10 -0.07 0.29 -0.40 -0.07 0.28 -0.40 8 1 -0.02 0.03 0.10 -0.07 0.29 0.40 0.07 -0.28 -0.40 9 1 0.09 0.00 0.05 0.46 0.04 0.19 -0.45 -0.05 -0.16 10 1 0.39 -0.29 0.09 -0.00 -0.01 0.00 0.08 -0.05 0.02 11 1 -0.21 -0.39 0.19 -0.00 0.00 0.01 -0.04 -0.08 0.05 12 8 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 13 1 0.21 0.39 0.19 -0.00 0.00 -0.01 0.04 0.08 0.05 14 1 -0.39 0.29 0.09 -0.00 -0.01 -0.00 -0.08 0.05 0.02 28 29 30 A A B Frequencies -- 1801.6340 3021.9424 3022.2206 Red. masses -- 12.5795 1.0731 1.0703 Frc consts -- 24.0572 5.7740 5.7597 IR Inten -- 270.6190 1.0869 5.1778 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.04 0.04 -0.03 -0.01 -0.04 0.03 0.01 2 6 0.00 0.00 0.81 -0.00 -0.00 -0.00 -0.00 0.00 -0.00 3 6 -0.00 0.00 -0.04 -0.04 0.03 -0.01 -0.04 0.03 -0.01 4 6 0.00 -0.00 -0.02 0.03 -0.00 0.00 0.02 -0.00 0.00 5 6 -0.00 0.00 -0.02 -0.03 0.00 0.00 0.02 -0.00 -0.00 6 1 -0.01 0.01 -0.02 -0.01 0.00 -0.00 0.01 -0.01 0.02 7 1 0.01 0.00 0.03 0.34 -0.02 -0.05 -0.19 0.01 0.03 8 1 -0.01 -0.00 0.03 -0.34 0.02 -0.05 -0.19 0.01 -0.03 9 1 0.01 -0.01 -0.02 0.01 -0.00 -0.00 0.01 -0.01 -0.02 10 1 0.01 0.07 0.13 -0.09 -0.08 0.04 -0.12 -0.10 0.06 11 1 -0.00 0.02 0.03 0.55 -0.24 0.02 0.60 -0.26 0.03 12 8 0.00 -0.00 -0.53 -0.00 0.00 -0.00 0.00 0.00 0.00 13 1 0.00 -0.02 0.03 -0.55 0.24 0.02 0.60 -0.26 -0.03 14 1 -0.01 -0.07 0.13 0.09 0.08 0.04 -0.12 -0.10 -0.06 31 32 33 A B A Frequencies -- 3029.0806 3035.9899 3085.2113 Red. masses -- 1.0677 1.0622 1.0927 Frc consts -- 5.7718 5.7682 6.1281 IR Inten -- 24.4861 41.2872 24.7522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.01 0.01 0.00 0.00 0.01 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 -0.02 0.00 -0.01 0.01 -0.00 -0.00 -0.01 0.00 4 6 0.04 0.01 0.02 -0.04 -0.01 -0.03 0.03 -0.03 -0.04 5 6 -0.04 -0.01 0.02 -0.04 -0.01 0.03 -0.03 0.03 -0.04 6 1 -0.08 0.10 -0.12 -0.14 0.19 -0.24 0.27 -0.39 0.49 7 1 0.59 -0.03 -0.08 0.58 -0.03 -0.08 0.13 -0.00 -0.03 8 1 -0.59 0.03 -0.08 0.58 -0.03 0.08 -0.13 0.00 -0.03 9 1 0.08 -0.10 -0.12 -0.14 0.19 0.24 -0.27 0.39 0.49 10 1 0.10 0.09 -0.05 -0.08 -0.08 0.04 0.07 0.08 -0.04 11 1 -0.29 0.12 -0.01 0.15 -0.06 0.01 -0.05 0.02 -0.00 12 8 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 13 1 0.29 -0.12 -0.01 0.15 -0.06 -0.01 0.05 -0.02 -0.00 14 1 -0.10 -0.09 -0.05 -0.08 -0.08 -0.04 -0.07 -0.08 -0.04 34 35 36 B A B Frequencies -- 3089.4038 3098.3858 3099.0821 Red. masses -- 1.0979 1.0938 1.0978 Frc consts -- 6.1739 6.1868 6.2121 IR Inten -- 31.1987 5.7162 23.7899 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.05 0.03 0.02 -0.05 -0.03 -0.02 2 6 0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 3 6 0.02 0.02 -0.01 -0.05 -0.03 0.02 -0.05 -0.03 0.02 4 6 -0.04 0.03 0.03 -0.01 0.00 0.00 -0.02 0.01 0.01 5 6 -0.04 0.03 -0.03 0.01 -0.00 0.00 -0.02 0.01 -0.01 6 1 0.23 -0.33 0.42 -0.03 0.05 -0.06 0.09 -0.14 0.17 7 1 0.26 -0.01 -0.04 -0.09 0.00 0.02 0.19 -0.01 -0.03 8 1 0.26 -0.01 0.04 0.09 -0.00 0.02 0.19 -0.01 0.03 9 1 0.23 -0.33 -0.42 0.03 -0.05 -0.06 0.09 -0.14 -0.17 10 1 -0.20 -0.21 0.11 0.43 0.46 -0.23 0.39 0.41 -0.21 11 1 -0.01 0.01 0.00 0.16 -0.08 0.01 0.17 -0.09 0.01 12 8 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 13 1 -0.01 0.01 -0.00 -0.16 0.08 0.01 0.17 -0.09 -0.01 14 1 -0.20 -0.21 -0.11 -0.43 -0.46 -0.23 0.39 0.41 0.21 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 8 and mass 15.99491 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 -- 272.464765 539.430808 752.383547 X 0.000000 0.100501 0.994937 Y -0.000000 0.994937 -0.100501 Z 1.000000 0.000000 -0.000000 This molecule is an asymmetric top. Rotational symmetry number 2. Rotational temperatures (Kelvin) 0.31789 0.16057 0.11512 Rotational constants (GHZ): 6.62376 3.34564 2.39870 Zero-point vibrational energy 316993.4 (Joules/Mol) 75.76323 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 137.57 329.29 649.27 677.96 819.20 (Kelvin) 847.96 1016.39 1162.94 1210.76 1283.02 1330.87 1389.06 1389.52 1479.17 1653.57 1683.03 1688.85 1757.91 1806.33 1868.37 1881.16 1930.27 1935.35 2087.21 2088.62 2156.69 2175.42 2592.15 4347.90 4348.30 4358.17 4368.11 4438.93 4444.96 4457.89 4458.89 Zero-point correction= 0.120736 (Hartree/Particle) Thermal correction to Energy= 0.126308 Thermal correction to Enthalpy= 0.127252 Thermal correction to Gibbs Free Energy= 0.092295 Sum of electronic and zero-point Energies= -270.538111 Sum of electronic and thermal Energies= -270.532539 Sum of electronic and thermal Enthalpies= -270.531595 Sum of electronic and thermal Free Energies= -270.566551 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 79.259 20.684 73.572 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.200 Rotational 0.889 2.981 24.828 Vibrational 77.482 14.722 9.543 Vibration 1 0.603 1.952 3.542 Vibration 2 0.652 1.797 1.888 Vibration 3 0.810 1.358 0.792 Vibration 4 0.828 1.314 0.734 Vibration 5 0.925 1.097 0.505 Vibration 6 0.947 1.054 0.468 Q Log10(Q) Ln(Q) Total Bot 0.352449D-42 -42.452904 -97.751424 Total V=0 0.120763D+14 13.081933 30.122265 Vib (Bot) 0.195487D-54 -54.708881 -125.971854 Vib (Bot) 1 0.214820D+01 0.332075 0.764631 Vib (Bot) 2 0.861002D+00 -0.064996 -0.149658 Vib (Bot) 3 0.379621D+00 -0.420650 -0.968583 Vib (Bot) 4 0.357599D+00 -0.446604 -1.028343 Vib (Bot) 5 0.270474D+00 -0.567875 -1.307580 Vib (Bot) 6 0.256125D+00 -0.591548 -1.362090 Vib (V=0) 0.669817D+01 0.825956 1.901835 Vib (V=0) 1 0.270562D+01 0.432267 0.995332 Vib (V=0) 2 0.149565D+01 0.174831 0.402563 Vib (V=0) 3 0.112778D+01 0.052226 0.120254 Vib (V=0) 4 0.111472D+01 0.047165 0.108601 Vib (V=0) 5 0.106847D+01 0.028762 0.066226 Vib (V=0) 6 0.106178D+01 0.026036 0.059949 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.302914D+08 7.481319 17.226373 Rotational 0.595194D+05 4.774658 10.994057 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000227508 0.000028642 0.000020801 2 6 -0.000104097 -0.000000000 0.000072937 3 6 0.000058130 -0.000028642 -0.000220938 4 6 -0.000062996 -0.000013704 0.000353123 5 6 -0.000353411 0.000013704 -0.000061360 6 1 0.000061157 -0.000033983 -0.000067315 7 1 0.000011829 0.000092548 -0.000010485 8 1 0.000013894 -0.000092548 -0.000007538 9 1 0.000084151 0.000033983 -0.000034497 10 1 0.000037685 -0.000093713 0.000028209 11 1 -0.000003599 0.000094636 -0.000001006 12 8 0.000043679 0.000000000 -0.000030605 13 1 -0.000000284 -0.000094636 0.000003726 14 1 -0.000013646 0.000093713 -0.000045052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000353411 RMS 0.000104557 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000186963 RMS 0.000048848 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 --- 0.00123 0.00283 0.01279 0.01457 0.02956 Eigenvalues --- 0.03914 0.03949 0.04053 0.04103 0.04800 Eigenvalues --- 0.05212 0.05372 0.06137 0.06477 0.06807 Eigenvalues --- 0.06947 0.08602 0.09066 0.09488 0.19000 Eigenvalues --- 0.20185 0.20895 0.21174 0.23239 0.26998 Eigenvalues --- 0.27798 0.28421 0.32493 0.32537 0.32596 Eigenvalues --- 0.32821 0.33784 0.33949 0.34035 0.34201 Eigenvalues --- 0.84533 Angle between quadratic step and forces= 38.83 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027695 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 1.16D-10 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88915 0.00002 0.00000 0.00019 0.00019 2.88934 R2 2.90116 -0.00017 0.00000 -0.00084 -0.00084 2.90032 R3 2.07155 0.00008 0.00000 0.00026 0.00026 2.07181 R4 2.06037 0.00009 0.00000 0.00025 0.00025 2.06063 R5 2.88915 0.00002 0.00000 0.00019 0.00019 2.88934 R6 2.27826 -0.00005 0.00000 -0.00012 -0.00012 2.27814 R7 2.90116 -0.00017 0.00000 -0.00084 -0.00084 2.90032 R8 2.06037 0.00009 0.00000 0.00025 0.00025 2.06063 R9 2.07155 0.00008 0.00000 0.00026 0.00026 2.07181 R10 2.91862 0.00019 0.00000 0.00099 0.00099 2.91961 R11 2.06745 0.00009 0.00000 0.00029 0.00029 2.06774 R12 2.06061 0.00009 0.00000 0.00025 0.00025 2.06086 R13 2.06061 0.00009 0.00000 0.00025 0.00025 2.06086 R14 2.06745 0.00009 0.00000 0.00029 0.00029 2.06774 A1 1.83232 0.00004 0.00000 0.00024 0.00024 1.83256 A2 1.86786 -0.00004 0.00000 -0.00038 -0.00038 1.86748 A3 1.93426 0.00002 0.00000 0.00011 0.00011 1.93437 A4 1.94123 0.00000 0.00000 0.00012 0.00012 1.94135 A5 2.01614 -0.00006 0.00000 -0.00049 -0.00049 2.01565 A6 1.86764 0.00004 0.00000 0.00038 0.00038 1.86802 A7 1.89381 -0.00005 0.00000 -0.00023 -0.00023 1.89358 A8 2.19469 0.00002 0.00000 0.00012 0.00012 2.19480 A9 2.19469 0.00002 0.00000 0.00012 0.00012 2.19480 A10 1.83232 0.00004 0.00000 0.00024 0.00024 1.83256 A11 1.93426 0.00002 0.00000 0.00011 0.00011 1.93437 A12 1.86786 -0.00004 0.00000 -0.00038 -0.00038 1.86748 A13 2.01614 -0.00006 0.00000 -0.00049 -0.00049 2.01565 A14 1.94123 0.00000 0.00000 0.00012 0.00012 1.94135 A15 1.86764 0.00004 0.00000 0.00038 0.00038 1.86802 A16 1.81745 -0.00002 0.00000 -0.00003 -0.00003 1.81741 A17 1.91812 0.00000 0.00000 0.00015 0.00015 1.91827 A18 1.97529 0.00003 0.00000 0.00055 0.00055 1.97584 A19 1.91516 0.00001 0.00000 -0.00017 -0.00017 1.91499 A20 1.96602 -0.00001 0.00000 -0.00042 -0.00042 1.96560 A21 1.87176 -0.00001 0.00000 -0.00007 -0.00007 1.87169 A22 1.81745 -0.00002 0.00000 -0.00003 -0.00003 1.81741 A23 1.97529 0.00003 0.00000 0.00055 0.00055 1.97584 A24 1.91812 0.00000 0.00000 0.00015 0.00015 1.91827 A25 1.96602 -0.00001 0.00000 -0.00042 -0.00042 1.96560 A26 1.91516 0.00001 0.00000 -0.00017 -0.00017 1.91499 A27 1.87176 -0.00001 0.00000 -0.00007 -0.00007 1.87169 D1 -0.19991 -0.00002 0.00000 -0.00001 -0.00001 -0.19992 D2 2.94168 -0.00002 0.00000 -0.00001 -0.00001 2.94167 D3 1.86455 -0.00001 0.00000 0.00006 0.00006 1.86462 D4 -1.27704 -0.00001 0.00000 0.00006 0.00006 -1.27697 D5 -2.38809 0.00002 0.00000 0.00036 0.00036 -2.38773 D6 0.75351 0.00002 0.00000 0.00036 0.00036 0.75386 D7 0.51901 -0.00001 0.00000 -0.00024 -0.00024 0.51877 D8 2.65986 -0.00002 0.00000 -0.00047 -0.00047 2.65939 D9 -1.53134 -0.00001 0.00000 -0.00009 -0.00009 -1.53143 D10 -1.49518 0.00001 0.00000 0.00002 0.00002 -1.49516 D11 0.64566 -0.00001 0.00000 -0.00021 -0.00021 0.64545 D12 2.73766 0.00001 0.00000 0.00016 0.00016 2.73782 D13 2.65498 0.00000 0.00000 -0.00022 -0.00022 2.65476 D14 -1.48736 -0.00001 0.00000 -0.00045 -0.00045 -1.48781 D15 0.60463 0.00000 0.00000 -0.00008 -0.00008 0.60455 D16 -0.19991 -0.00002 0.00000 -0.00001 -0.00001 -0.19992 D17 -2.38809 0.00002 0.00000 0.00036 0.00036 -2.38773 D18 1.86455 -0.00001 0.00000 0.00006 0.00006 1.86462 D19 2.94168 -0.00002 0.00000 -0.00001 -0.00001 2.94167 D20 0.75351 0.00002 0.00000 0.00036 0.00036 0.75386 D21 -1.27704 -0.00001 0.00000 0.00006 0.00006 -1.27697 D22 0.51901 -0.00001 0.00000 -0.00024 -0.00024 0.51877 D23 -1.53134 -0.00001 0.00000 -0.00009 -0.00009 -1.53143 D24 2.65986 -0.00002 0.00000 -0.00047 -0.00047 2.65939 D25 2.65498 0.00000 0.00000 -0.00022 -0.00022 2.65476 D26 0.60463 0.00000 0.00000 -0.00008 -0.00008 0.60455 D27 -1.48736 -0.00001 0.00000 -0.00045 -0.00045 -1.48781 D28 -1.49518 0.00001 0.00000 0.00002 0.00002 -1.49516 D29 2.73766 0.00001 0.00000 0.00016 0.00016 2.73782 D30 0.64566 -0.00001 0.00000 -0.00021 -0.00021 0.64545 D31 -0.64694 0.00000 0.00000 0.00024 0.00024 -0.64669 D32 -2.79385 -0.00001 0.00000 -0.00017 -0.00017 -2.79402 D33 1.40546 0.00000 0.00000 0.00031 0.00031 1.40578 D34 1.40546 0.00000 0.00000 0.00031 0.00031 1.40578 D35 -0.74145 -0.00001 0.00000 -0.00009 -0.00009 -0.74155 D36 -2.82532 0.00000 0.00000 0.00039 0.00039 -2.82494 D37 -2.79385 -0.00001 0.00000 -0.00017 -0.00017 -2.79402 D38 1.34242 -0.00002 0.00000 -0.00057 -0.00057 1.34184 D39 -0.74145 -0.00001 0.00000 -0.00009 -0.00009 -0.74155 Item Value Threshold Converged? Maximum Force 0.000187 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.000917 0.001800 YES RMS Displacement 0.000277 0.001200 YES Predicted change in Energy=-4.809091D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5289 -DE/DX = 0.0 ! ! R2 R(1,5) 1.5352 -DE/DX = -0.0002 ! ! R3 R(1,13) 1.0962 -DE/DX = 0.0001 ! ! R4 R(1,14) 1.0903 -DE/DX = 0.0001 ! ! R5 R(2,3) 1.5289 -DE/DX = 0.0 ! ! R6 R(2,12) 1.2056 -DE/DX = -0.0001 ! ! R7 R(3,4) 1.5352 -DE/DX = -0.0002 ! ! R8 R(3,10) 1.0903 -DE/DX = 0.0001 ! ! R9 R(3,11) 1.0962 -DE/DX = 0.0001 ! ! R10 R(4,5) 1.5445 -DE/DX = 0.0002 ! ! R11 R(4,8) 1.094 -DE/DX = 0.0001 ! ! R12 R(4,9) 1.0904 -DE/DX = 0.0001 ! ! R13 R(5,6) 1.0904 -DE/DX = 0.0001 ! ! R14 R(5,7) 1.094 -DE/DX = 0.0001 ! ! A1 A(2,1,5) 104.984 -DE/DX = 0.0 ! ! A2 A(2,1,13) 107.0205 -DE/DX = 0.0 ! ! A3 A(2,1,14) 110.8251 -DE/DX = 0.0 ! ! A4 A(5,1,13) 111.2241 -DE/DX = 0.0 ! ! A5 A(5,1,14) 115.5162 -DE/DX = -0.0001 ! ! A6 A(13,1,14) 107.0079 -DE/DX = 0.0 ! ! A7 A(1,2,3) 108.5072 -DE/DX = 0.0 ! ! A8 A(1,2,12) 125.7464 -DE/DX = 0.0 ! ! A9 A(3,2,12) 125.7464 -DE/DX = 0.0 ! ! A10 A(2,3,4) 104.984 -DE/DX = 0.0 ! ! A11 A(2,3,10) 110.8251 -DE/DX = 0.0 ! ! A12 A(2,3,11) 107.0205 -DE/DX = 0.0 ! ! A13 A(4,3,10) 115.5162 -DE/DX = -0.0001 ! ! A14 A(4,3,11) 111.2241 -DE/DX = 0.0 ! ! A15 A(10,3,11) 107.0079 -DE/DX = 0.0 ! ! A16 A(3,4,5) 104.132 -DE/DX = 0.0 ! ! A17 A(3,4,8) 109.9003 -DE/DX = 0.0 ! ! A18 A(3,4,9) 113.176 -DE/DX = 0.0 ! ! A19 A(5,4,8) 109.7304 -DE/DX = 0.0 ! ! A20 A(5,4,9) 112.6447 -DE/DX = 0.0 ! ! A21 A(8,4,9) 107.244 -DE/DX = 0.0 ! ! A22 A(1,5,4) 104.132 -DE/DX = 0.0 ! ! A23 A(1,5,6) 113.176 -DE/DX = 0.0 ! ! A24 A(1,5,7) 109.9003 -DE/DX = 0.0 ! ! A25 A(4,5,6) 112.6447 -DE/DX = 0.0 ! ! A26 A(4,5,7) 109.7304 -DE/DX = 0.0 ! ! A27 A(6,5,7) 107.244 -DE/DX = 0.0 ! ! D1 D(5,1,2,3) -11.454 -DE/DX = 0.0 ! ! D2 D(5,1,2,12) 168.546 -DE/DX = 0.0 ! ! D3 D(13,1,2,3) 106.8311 -DE/DX = 0.0 ! ! D4 D(13,1,2,12) -73.1689 -DE/DX = 0.0 ! ! D5 D(14,1,2,3) -136.8273 -DE/DX = 0.0 ! ! D6 D(14,1,2,12) 43.1727 -DE/DX = 0.0 ! ! D7 D(2,1,5,4) 29.7373 -DE/DX = 0.0 ! ! D8 D(2,1,5,6) 152.3986 -DE/DX = 0.0 ! ! D9 D(2,1,5,7) -87.7391 -DE/DX = 0.0 ! ! D10 D(13,1,5,4) -85.6675 -DE/DX = 0.0 ! ! D11 D(13,1,5,6) 36.9939 -DE/DX = 0.0 ! ! D12 D(13,1,5,7) 156.8562 -DE/DX = 0.0 ! ! D13 D(14,1,5,4) 152.1192 -DE/DX = 0.0 ! ! D14 D(14,1,5,6) -85.2195 -DE/DX = 0.0 ! ! D15 D(14,1,5,7) 34.6429 -DE/DX = 0.0 ! ! D16 D(1,2,3,4) -11.454 -DE/DX = 0.0 ! ! D17 D(1,2,3,10) -136.8273 -DE/DX = 0.0 ! ! D18 D(1,2,3,11) 106.8311 -DE/DX = 0.0 ! ! D19 D(12,2,3,4) 168.546 -DE/DX = 0.0 ! ! D20 D(12,2,3,10) 43.1727 -DE/DX = 0.0 ! ! D21 D(12,2,3,11) -73.1689 -DE/DX = 0.0 ! ! D22 D(2,3,4,5) 29.7373 -DE/DX = 0.0 ! ! D23 D(2,3,4,8) -87.7391 -DE/DX = 0.0 ! ! D24 D(2,3,4,9) 152.3986 -DE/DX = 0.0 ! ! D25 D(10,3,4,5) 152.1192 -DE/DX = 0.0 ! ! D26 D(10,3,4,8) 34.6429 -DE/DX = 0.0 ! ! D27 D(10,3,4,9) -85.2195 -DE/DX = 0.0 ! ! D28 D(11,3,4,5) -85.6675 -DE/DX = 0.0 ! ! D29 D(11,3,4,8) 156.8562 -DE/DX = 0.0 ! ! D30 D(11,3,4,9) 36.9939 -DE/DX = 0.0 ! ! D31 D(3,4,5,1) -37.0667 -DE/DX = 0.0 ! ! D32 D(3,4,5,6) -160.0759 -DE/DX = 0.0 ! ! D33 D(3,4,5,7) 80.5271 -DE/DX = 0.0 ! ! D34 D(8,4,5,1) 80.5271 -DE/DX = 0.0 ! ! D35 D(8,4,5,6) -42.4822 -DE/DX = 0.0 ! ! D36 D(8,4,5,7) -161.8792 -DE/DX = 0.0 ! ! D37 D(9,4,5,1) -160.0759 -DE/DX = 0.0 ! ! D38 D(9,4,5,6) 76.9148 -DE/DX = 0.0 ! ! D39 D(9,4,5,7) -42.4822 -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 0.128543D+01 0.326723D+01 0.108983D+02 x 0.105273D+01 0.267578D+01 0.892545D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.737615D+00 -0.187483D+01 -0.625376D+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 0.592866D+02 0.878537D+01 0.977504D+01 aniso 0.161211D+02 0.238890D+01 0.265801D+01 xx 0.653099D+02 0.967793D+01 0.107681D+02 yx -0.423450D+00 -0.627488D-01 -0.698175D-01 yy 0.489896D+02 0.725951D+01 0.807730D+01 zx -0.240812D+01 -0.356846D+00 -0.397045D+00 zy -0.604353D+00 -0.895559D-01 -0.996444D-01 zz 0.635603D+02 0.941866D+01 0.104797D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.00342064 -0.03017951 0.01560306 6 2.34808765 -0.00000000 -1.67223191 6 4.69275466 0.03017951 0.01560306 6 3.68983748 0.57384397 2.68305670 6 1.00633783 -0.57384397 2.68305670 1 -0.18821571 0.20166316 4.17226920 1 1.12030901 -2.61527465 2.98951627 1 3.57586629 2.61527465 2.98951627 1 4.88439102 -0.20166316 4.17226920 1 6.09066290 1.36589233 -0.69634350 1 5.54428910 -1.85497704 -0.09565271 8 2.34808765 -0.00000000 -3.95049202 1 -0.84811380 1.85497704 -0.09565271 1 -1.39448760 -1.36589233 -0.69634350 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.128543D+01 0.326723D+01 0.108983D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.128543D+01 0.326723D+01 0.108983D+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 0.592866D+02 0.878537D+01 0.977504D+01 aniso 0.161211D+02 0.238890D+01 0.265801D+01 xx 0.618730D+02 0.916863D+01 0.102015D+02 yx 0.737938D+00 0.109351D+00 0.121670D+00 yy 0.489896D+02 0.725951D+01 0.807730D+01 zx 0.000000D+00 0.000000D+00 0.000000D+00 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.669972D+02 0.992796D+01 0.110463D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-311+G(2d,p)\C5H8O1\BESSELMAN\08-Feb -2024\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+ G(2d,p) Freq\\C5H8O cyclopentanone\\0,1\C,0.0078008066,0.0159703116,-0 .0032555316\C,-0.0117039638,-0.0000000003,1.5254065248\C,1.4317497747, -0.0159703117,2.0290228704\C,2.2832364683,-0.3036651531,0.7843845554\C ,1.4683730924,0.3036651536,-0.3785990038\H,1.7510382003,-0.1067155462, 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SLITHERY-DITHERY FRIEDRICH A. KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 0 hours 9 minutes 17.6 seconds. Elapsed time: 0 days 0 hours 9 minutes 19.3 seconds. File lengths (MBytes): RWF= 43 Int= 0 D2E= 0 Chk= 5 Scr= 1 Normal termination of Gaussian 16 at Thu Feb 8 06:52:09 2024.