Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/385115/Gau-198570.inp" -scrdir="/scratch/webmo-1704971/385115/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 198571. 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 16-May-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ------------------------------- #N B3LYP/6-311+G(2d,p) OPT FREQ ------------------------------- 1/18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=4,6=6,7=112,11=2,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------- C7H7O(-1) para-cresolate Cs --------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 5 A7 4 D6 0 O 5 B9 4 A8 3 D7 0 H 4 B10 3 A9 2 D8 0 H 3 B11 2 A10 7 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 H 1 B14 2 A13 3 D12 0 Variables: B1 1.50926 B2 1.40187 B3 1.38593 B4 1.44215 B5 1.44215 B6 1.38593 B7 1.09047 B8 1.08655 B9 1.27016 B10 1.08655 B11 1.09047 B12 1.09587 B13 1.10076 B14 1.09587 A1 121.86344 A2 122.5145 A3 122.64551 A4 113.44331 A5 122.64551 A6 118.75672 A7 117.06231 A8 123.27743 A9 120.29189 A10 118.72877 A11 111.50674 A12 113.112 A13 111.50674 D1 177.48118 D2 -0.08296 D3 0.43672 D4 -0.43672 D5 -179.87158 D6 179.36688 D7 179.95834 D8 179.71449 D9 179.74882 D10 151.04834 D11 -88.82649 D12 31.29868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 estimate D2E/DX2 ! ! R2 R(1,13) 1.0959 estimate D2E/DX2 ! ! R3 R(1,14) 1.1008 estimate D2E/DX2 ! ! R4 R(1,15) 1.0959 estimate D2E/DX2 ! ! R5 R(2,3) 1.4019 estimate D2E/DX2 ! ! R6 R(2,7) 1.4019 estimate D2E/DX2 ! ! R7 R(3,4) 1.3859 estimate D2E/DX2 ! ! R8 R(3,12) 1.0905 estimate D2E/DX2 ! ! R9 R(4,5) 1.4422 estimate D2E/DX2 ! ! R10 R(4,11) 1.0866 estimate D2E/DX2 ! ! R11 R(5,6) 1.4422 estimate D2E/DX2 ! ! R12 R(5,10) 1.2702 estimate D2E/DX2 ! ! R13 R(6,7) 1.3859 estimate D2E/DX2 ! ! R14 R(6,9) 1.0866 estimate D2E/DX2 ! ! R15 R(7,8) 1.0905 estimate D2E/DX2 ! ! A1 A(2,1,13) 111.5067 estimate D2E/DX2 ! ! A2 A(2,1,14) 113.112 estimate D2E/DX2 ! ! A3 A(2,1,15) 111.5067 estimate D2E/DX2 ! ! A4 A(13,1,14) 106.5925 estimate D2E/DX2 ! ! A5 A(13,1,15) 107.1645 estimate D2E/DX2 ! ! A6 A(14,1,15) 106.5925 estimate D2E/DX2 ! ! A7 A(1,2,3) 121.8634 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.8634 estimate D2E/DX2 ! ! A9 A(3,2,7) 116.2345 estimate D2E/DX2 ! ! A10 A(2,3,4) 122.5145 estimate D2E/DX2 ! ! A11 A(2,3,12) 118.7288 estimate D2E/DX2 ! ! A12 A(4,3,12) 118.7567 estimate D2E/DX2 ! ! A13 A(3,4,5) 122.6455 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.2919 estimate D2E/DX2 ! ! A15 A(5,4,11) 117.0623 estimate D2E/DX2 ! ! A16 A(4,5,6) 113.4433 estimate D2E/DX2 ! ! A17 A(4,5,10) 123.2774 estimate D2E/DX2 ! ! A18 A(6,5,10) 123.2774 estimate D2E/DX2 ! ! A19 A(5,6,7) 122.6455 estimate D2E/DX2 ! ! A20 A(5,6,9) 117.0623 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.2919 estimate D2E/DX2 ! ! A22 A(2,7,6) 122.5145 estimate D2E/DX2 ! ! A23 A(2,7,8) 118.7288 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.7567 estimate D2E/DX2 ! ! D1 D(13,1,2,3) 151.0483 estimate D2E/DX2 ! ! D2 D(13,1,2,7) -31.2987 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -88.8265 estimate D2E/DX2 ! ! D4 D(14,1,2,7) 88.8265 estimate D2E/DX2 ! ! D5 D(15,1,2,3) 31.2987 estimate D2E/DX2 ! ! D6 D(15,1,2,7) -151.0483 estimate D2E/DX2 ! ! D7 D(1,2,3,4) 177.4812 estimate D2E/DX2 ! ! D8 D(1,2,3,12) -2.4734 estimate D2E/DX2 ! ! D9 D(7,2,3,4) -0.2966 estimate D2E/DX2 ! ! D10 D(7,2,3,12) 179.7488 estimate D2E/DX2 ! ! D11 D(1,2,7,6) -177.4812 estimate D2E/DX2 ! ! D12 D(1,2,7,8) 2.4734 estimate D2E/DX2 ! ! D13 D(3,2,7,6) 0.2966 estimate D2E/DX2 ! ! D14 D(3,2,7,8) -179.7488 estimate D2E/DX2 ! ! D15 D(2,3,4,5) -0.083 estimate D2E/DX2 ! ! D16 D(2,3,4,11) 179.7145 estimate D2E/DX2 ! ! D17 D(12,3,4,5) 179.8716 estimate D2E/DX2 ! ! D18 D(12,3,4,11) -0.331 estimate D2E/DX2 ! ! D19 D(3,4,5,6) 0.4367 estimate D2E/DX2 ! ! D20 D(3,4,5,10) 179.9583 estimate D2E/DX2 ! ! D21 D(11,4,5,6) -179.3669 estimate D2E/DX2 ! ! D22 D(11,4,5,10) 0.1547 estimate D2E/DX2 ! ! D23 D(4,5,6,7) -0.4367 estimate D2E/DX2 ! ! D24 D(4,5,6,9) 179.3669 estimate D2E/DX2 ! ! D25 D(10,5,6,7) -179.9583 estimate D2E/DX2 ! ! D26 D(10,5,6,9) -0.1547 estimate D2E/DX2 ! ! D27 D(5,6,7,2) 0.083 estimate D2E/DX2 ! ! D28 D(5,6,7,8) -179.8716 estimate D2E/DX2 ! ! D29 D(9,6,7,2) -179.7145 estimate D2E/DX2 ! ! D30 D(9,6,7,8) 0.331 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 EigMax=2.50D+02 EigMin=1.00D-04 Number of steps in this run= 79 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.509264 3 6 0 1.190622 0.000000 2.249308 4 6 0 1.206966 0.051361 3.634188 5 6 0 0.002266 0.110633 4.424751 6 6 0 -1.203850 0.100746 3.634188 7 6 0 -1.189623 0.048758 2.249308 8 1 0 -2.140006 0.046409 1.714619 9 1 0 -2.147552 0.132896 4.171763 10 8 0 0.003222 0.157281 5.694057 11 1 0 2.151193 0.044839 4.171763 12 1 0 2.140112 -0.041267 1.714619 13 1 0 -0.892156 -0.493547 -0.401759 14 1 0 0.020734 1.012196 -0.432080 15 1 0 0.871196 -0.529668 -0.401759 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509264 0.000000 3 C 2.544988 1.401872 0.000000 4 C 3.829716 2.444321 1.385929 0.000000 5 C 4.426134 2.917586 2.481327 1.442153 0.000000 6 C 3.829716 2.444321 2.767949 2.411322 1.442153 7 C 2.544988 1.401872 2.380745 2.767949 2.481327 8 H 2.742572 2.150337 3.373593 3.858366 3.455180 9 H 4.693959 3.423236 3.854465 3.398298 2.164767 10 O 5.696230 4.187748 3.647047 2.388154 1.270163 11 H 4.693959 3.423236 2.149545 1.086551 2.164767 12 H 2.742572 2.150337 1.090470 2.136372 3.455180 13 H 1.095874 2.165997 3.407302 4.581714 4.945728 14 H 1.100756 2.189472 3.095645 4.343372 4.939834 15 H 1.095874 2.165997 2.722267 4.091357 4.945728 6 7 8 9 10 6 C 0.000000 7 C 1.385929 0.000000 8 H 2.136372 1.090470 0.000000 9 H 1.086551 2.149545 2.458677 0.000000 10 O 2.388154 3.647047 4.521243 2.635109 0.000000 11 H 3.398298 3.854465 4.944891 4.299647 2.635109 12 H 3.858366 3.373593 4.281016 4.944891 4.521243 13 H 4.091357 2.722267 2.515500 4.783885 6.195503 14 H 4.343372 3.095645 3.195287 5.164301 6.185526 15 H 4.581714 3.407302 3.725354 5.519868 6.195503 11 12 13 14 15 11 H 0.000000 12 H 2.458677 0.000000 13 H 5.519868 3.725354 0.000000 14 H 5.164301 3.195287 1.761121 0.000000 15 H 4.783885 2.515500 1.763722 1.761121 0.000000 Stoichiometry C7H7O(1-) Framework group CS[SG(C3HO),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.048339 2.847470 0.000000 2 6 0 0.007949 1.339256 0.000000 3 6 0 0.011182 0.598818 1.190372 4 6 0 0.011182 -0.787026 1.205661 5 6 0 0.006103 -1.578329 -0.000000 6 6 0 0.011182 -0.787026 -1.205661 7 6 0 0.011182 0.598818 -1.190372 8 1 0 0.013038 1.133948 -2.140508 9 1 0 0.018423 -1.324706 -2.149823 10 8 0 0.006816 -2.848492 -0.000000 11 1 0 0.018423 -1.324706 2.149823 12 1 0 0.013038 1.133948 2.140508 13 1 0 0.448036 3.268035 -0.881861 14 1 0 -1.076158 3.241492 0.000000 15 1 0 0.448036 3.268035 0.881861 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5780008 1.4819981 1.1795905 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 165 symmetry adapted cartesian basis functions of A' symmetry. There are 109 symmetry adapted cartesian basis functions of A" symmetry. There are 153 symmetry adapted basis functions of A' symmetry. There are 105 symmetry adapted basis functions of A" symmetry. 258 basis functions, 392 primitive gaussians, 274 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9021905690 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 258 RedAO= T EigKep= 2.92D-06 NBF= 153 105 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 153 105 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') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') Virtual (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') The electronic state 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. EnCoef did 2 forward-backward iterations SCF Done: E(RB3LYP) = -346.327241456 A.U. after 16 cycles NFock= 16 Conv=0.66D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.86791 -10.03565 -10.03528 -10.00690 -10.00689 Alpha occ. eigenvalues -- -10.00177 -9.98419 -9.98418 -0.78903 -0.67622 Alpha occ. eigenvalues -- -0.59471 -0.57263 -0.50639 -0.43399 -0.40366 Alpha occ. eigenvalues -- -0.32043 -0.30446 -0.28369 -0.28013 -0.24795 Alpha occ. eigenvalues -- -0.24635 -0.22323 -0.20325 -0.18550 -0.17358 Alpha occ. eigenvalues -- -0.13465 -0.08701 -0.04101 -0.00842 Alpha virt. eigenvalues -- 0.10884 0.13253 0.13400 0.14413 0.15047 Alpha virt. eigenvalues -- 0.16127 0.16689 0.17828 0.19005 0.19165 Alpha virt. eigenvalues -- 0.19680 0.20797 0.21131 0.21803 0.24396 Alpha virt. eigenvalues -- 0.24805 0.25032 0.25773 0.26837 0.27691 Alpha virt. eigenvalues -- 0.28574 0.28683 0.29317 0.29571 0.30380 Alpha virt. eigenvalues -- 0.31258 0.32486 0.32834 0.33794 0.34062 Alpha virt. eigenvalues -- 0.34440 0.35333 0.35555 0.37272 0.37277 Alpha virt. eigenvalues -- 0.37600 0.38136 0.39246 0.42927 0.43443 Alpha virt. eigenvalues -- 0.44774 0.46046 0.48099 0.48138 0.50237 Alpha virt. eigenvalues -- 0.51022 0.53371 0.55436 0.58041 0.58444 Alpha virt. eigenvalues -- 0.61774 0.64903 0.66226 0.67119 0.67283 Alpha virt. eigenvalues -- 0.68013 0.68816 0.69667 0.70330 0.73439 Alpha virt. eigenvalues -- 0.74318 0.74418 0.75404 0.76659 0.77320 Alpha virt. eigenvalues -- 0.77524 0.79322 0.80162 0.80991 0.82481 Alpha virt. eigenvalues -- 0.83862 0.85061 0.86548 0.87012 0.89497 Alpha virt. eigenvalues -- 0.90675 0.93812 0.94274 0.94285 0.95765 Alpha virt. eigenvalues -- 0.97208 0.98464 0.99250 1.01491 1.01991 Alpha virt. eigenvalues -- 1.02816 1.05009 1.05045 1.08196 1.12885 Alpha virt. eigenvalues -- 1.15942 1.18548 1.19823 1.24797 1.25305 Alpha virt. eigenvalues -- 1.29138 1.30026 1.32928 1.34146 1.36741 Alpha virt. eigenvalues -- 1.38370 1.39951 1.41505 1.42063 1.43048 Alpha virt. eigenvalues -- 1.43781 1.47269 1.50558 1.51616 1.52021 Alpha virt. eigenvalues -- 1.53914 1.55013 1.55168 1.61924 1.65110 Alpha virt. eigenvalues -- 1.68800 1.70097 1.72761 1.78211 1.82283 Alpha virt. eigenvalues -- 1.83812 1.85753 1.88046 1.92901 1.94581 Alpha virt. eigenvalues -- 1.96010 1.96501 1.98044 2.03394 2.06644 Alpha virt. eigenvalues -- 2.11278 2.14338 2.16598 2.22433 2.30671 Alpha virt. eigenvalues -- 2.34633 2.36151 2.39647 2.44813 2.47795 Alpha virt. eigenvalues -- 2.50360 2.52112 2.55064 2.64786 2.67217 Alpha virt. eigenvalues -- 2.76559 2.80000 2.82355 2.83943 2.84249 Alpha virt. eigenvalues -- 2.85090 2.91039 2.91136 2.92611 2.92694 Alpha virt. eigenvalues -- 2.95895 3.03511 3.04815 3.06254 3.06322 Alpha virt. eigenvalues -- 3.12825 3.21269 3.22961 3.26640 3.27154 Alpha virt. eigenvalues -- 3.29334 3.31906 3.32817 3.38616 3.40840 Alpha virt. eigenvalues -- 3.42943 3.48280 3.49894 3.52116 3.53051 Alpha virt. eigenvalues -- 3.53490 3.54436 3.60072 3.60754 3.61972 Alpha virt. eigenvalues -- 3.63830 3.67530 3.67758 3.72598 3.74017 Alpha virt. eigenvalues -- 3.74144 3.75840 3.79938 3.81063 3.82373 Alpha virt. eigenvalues -- 3.83455 3.87395 3.89588 3.92075 3.93745 Alpha virt. eigenvalues -- 3.95315 3.99551 4.01719 4.08103 4.10704 Alpha virt. eigenvalues -- 4.13204 4.23634 4.25061 4.26045 4.32250 Alpha virt. eigenvalues -- 4.38977 4.42708 4.60131 4.69815 4.83479 Alpha virt. eigenvalues -- 4.92012 5.00893 5.30153 5.34245 5.62247 Alpha virt. eigenvalues -- 6.20466 7.04955 7.11047 7.26942 7.48865 Alpha virt. eigenvalues -- 7.50424 23.84530 24.08170 24.18925 24.22218 Alpha virt. eigenvalues -- 24.26398 24.31403 24.36720 50.28671 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.652144 -0.045556 -0.202636 0.085833 -0.100163 0.085833 2 C -0.045556 5.533162 -0.061898 0.343177 -0.589568 0.343177 3 C -0.202636 -0.061898 6.761426 -1.075512 0.530539 0.064459 4 C 0.085833 0.343177 -1.075512 9.209241 -0.415192 -2.490356 5 C -0.100163 -0.589568 0.530539 -0.415192 5.966676 -0.415192 6 C 0.085833 0.343177 0.064459 -2.490356 -0.415192 9.209241 7 C -0.202636 -0.061898 0.284618 0.064459 0.530539 -1.075512 8 H 0.007410 -0.078226 0.050783 -0.043256 -0.014130 0.043357 9 H 0.002008 0.015051 -0.027411 0.094313 0.021962 0.355129 10 O 0.001852 0.015916 -0.050438 -0.244786 0.685136 -0.244786 11 H 0.002008 0.015051 -0.137463 0.355129 0.021962 0.094313 12 H 0.007410 -0.078226 0.334371 0.043357 -0.014130 -0.043256 13 H 0.495988 -0.117980 -0.038951 0.006056 -0.002734 0.004168 14 H 0.298285 -0.018124 0.027010 -0.005432 0.005895 -0.005432 15 H 0.495988 -0.117980 0.013770 0.004168 -0.002734 0.006056 7 8 9 10 11 12 1 C -0.202636 0.007410 0.002008 0.001852 0.002008 0.007410 2 C -0.061898 -0.078226 0.015051 0.015916 0.015051 -0.078226 3 C 0.284618 0.050783 -0.027411 -0.050438 -0.137463 0.334371 4 C 0.064459 -0.043256 0.094313 -0.244786 0.355129 0.043357 5 C 0.530539 -0.014130 0.021962 0.685136 0.021962 -0.014130 6 C -1.075512 0.043357 0.355129 -0.244786 0.094313 -0.043256 7 C 6.761426 0.334371 -0.137463 -0.050438 -0.027411 0.050783 8 H 0.334371 0.680589 -0.011079 -0.000929 0.000171 -0.000856 9 H -0.137463 -0.011079 0.644809 0.005739 -0.000731 0.000171 10 O -0.050438 -0.000929 0.005739 8.579913 0.005739 -0.000929 11 H -0.027411 0.000171 -0.000731 0.005739 0.644809 -0.011079 12 H 0.050783 -0.000856 0.000171 -0.000929 -0.011079 0.680589 13 H 0.013770 0.003911 -0.000057 -0.000005 0.000025 -0.000122 14 H 0.027010 0.000909 0.000008 -0.000035 0.000008 0.000909 15 H -0.038951 -0.000122 0.000025 -0.000005 -0.000057 0.003911 13 14 15 1 C 0.495988 0.298285 0.495988 2 C -0.117980 -0.018124 -0.117980 3 C -0.038951 0.027010 0.013770 4 C 0.006056 -0.005432 0.004168 5 C -0.002734 0.005895 -0.002734 6 C 0.004168 -0.005432 0.006056 7 C 0.013770 0.027010 -0.038951 8 H 0.003911 0.000909 -0.000122 9 H -0.000057 0.000008 0.000025 10 O -0.000005 -0.000035 -0.000005 11 H 0.000025 0.000008 -0.000057 12 H -0.000122 0.000909 0.003911 13 H 0.626542 -0.051994 -0.028018 14 H -0.051994 0.682649 -0.051994 15 H -0.028018 -0.051994 0.626542 Mulliken charges: 1 1 C -0.583768 2 C 0.903923 3 C -0.472667 4 C 0.068801 5 C -0.208862 6 C 0.068801 7 C -0.472667 8 H 0.027098 9 H 0.037527 10 O -0.701943 11 H 0.037527 12 H 0.027098 13 H 0.089401 14 H 0.090330 15 H 0.089401 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.314635 2 C 0.903923 3 C -0.445569 4 C 0.106328 5 C -0.208862 6 C 0.106328 7 C -0.445569 10 O -0.701943 Electronic spatial extent (au): = 1015.6942 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0359 Y= 6.6894 Z= -0.0000 Tot= 6.6895 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9307 YY= -81.3988 ZZ= -53.3120 XY= 0.1488 XZ= -0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2832 YY= -18.1850 ZZ= 9.9019 XY= 0.1488 XZ= -0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5950 YYY= 60.0855 ZZZ= 0.0000 XYY= 0.5912 XXY= -1.6708 XXZ= -0.0000 XZZ= 0.4367 YZZ= -0.2741 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.7778 YYYY= -1356.9675 ZZZZ= -356.9309 XXXY= 3.0135 XXXZ= -0.0000 YYYX= 8.0938 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -192.2588 XXZZ= -81.6246 YYZZ= -236.7416 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= 2.7427 N-N= 3.299021905690D+02 E-N=-1.477273700280D+03 KE= 3.448770271118D+02 Symmetry A' KE= 2.580400839660D+02 Symmetry A" KE= 8.683694314582D+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 0.000000654 0.000031947 -0.000024362 2 6 -0.000005175 -0.000252637 0.000019995 3 6 0.000020055 0.000251597 0.000021566 4 6 -0.000037460 0.000172998 -0.000061245 5 6 -0.000006985 -0.000340978 0.000020947 6 6 0.000044513 0.000171319 -0.000061245 7 6 -0.000009735 0.000252207 0.000021566 8 1 -0.000001489 -0.000107027 0.000007319 9 1 -0.000038074 -0.000093126 0.000016808 10 8 0.000002331 0.000113802 0.000000813 11 1 0.000034228 -0.000094607 0.000016808 12 1 -0.000002895 -0.000106998 0.000007319 13 1 0.000003650 0.000000853 0.000005936 14 1 -0.000000007 -0.000000353 0.000001839 15 1 -0.000003612 0.000001002 0.000005936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340978 RMS 0.000098659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092847 RMS 0.000033398 Search for a local minimum. Step number 1 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00643 0.01438 0.01531 0.01729 0.01870 Eigenvalues --- 0.01942 0.02081 0.02110 0.02176 0.02185 Eigenvalues --- 0.06872 0.07043 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.22000 Eigenvalues --- 0.22911 0.23996 0.24978 0.24999 0.31424 Eigenvalues --- 0.33599 0.34143 0.34143 0.34758 0.34758 Eigenvalues --- 0.35214 0.35214 0.37731 0.38217 0.43587 Eigenvalues --- 0.43931 0.46347 0.48034 0.76210 RFO step: Lambda=-3.72105369D-06 EMin= 6.43396058D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00094228 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000199 RMS(Int)= 0.00000127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000127 ClnCor: largest displacement from symmetrization is 1.11D-11 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85210 0.00001 0.00000 0.00003 0.00003 2.85213 R2 2.07090 -0.00001 0.00000 -0.00002 -0.00002 2.07089 R3 2.08013 -0.00000 0.00000 -0.00000 -0.00000 2.08012 R4 2.07090 -0.00001 0.00000 -0.00002 -0.00002 2.07089 R5 2.64915 0.00001 0.00000 0.00001 0.00001 2.64917 R6 2.64915 0.00001 0.00000 0.00001 0.00001 2.64917 R7 2.61903 -0.00003 0.00000 -0.00007 -0.00007 2.61895 R8 2.06069 -0.00000 0.00000 -0.00001 -0.00001 2.06068 R9 2.72527 0.00001 0.00000 0.00001 0.00001 2.72529 R10 2.05328 0.00004 0.00000 0.00011 0.00011 2.05339 R11 2.72527 0.00001 0.00000 0.00001 0.00001 2.72529 R12 2.40026 0.00000 0.00000 0.00001 0.00001 2.40027 R13 2.61903 -0.00003 0.00000 -0.00007 -0.00007 2.61895 R14 2.05328 0.00004 0.00000 0.00011 0.00011 2.05339 R15 2.06069 -0.00000 0.00000 -0.00001 -0.00001 2.06068 A1 1.94616 -0.00000 0.00000 -0.00003 -0.00003 1.94613 A2 1.97418 0.00000 0.00000 0.00001 0.00001 1.97419 A3 1.94616 -0.00000 0.00000 -0.00003 -0.00003 1.94613 A4 1.86039 0.00000 0.00000 0.00003 0.00003 1.86042 A5 1.87037 0.00000 0.00000 0.00001 0.00001 1.87038 A6 1.86039 0.00000 0.00000 0.00003 0.00003 1.86042 A7 2.12692 -0.00000 0.00000 -0.00003 -0.00003 2.12689 A8 2.12692 -0.00000 0.00000 -0.00003 -0.00003 2.12689 A9 2.02867 0.00000 0.00000 0.00001 0.00001 2.02868 A10 2.13828 -0.00000 0.00000 -0.00000 -0.00001 2.13827 A11 2.07221 0.00000 0.00000 0.00002 0.00002 2.07223 A12 2.07270 -0.00000 0.00000 -0.00001 -0.00002 2.07268 A13 2.14057 0.00001 0.00000 0.00003 0.00003 2.14059 A14 2.09949 -0.00001 0.00000 -0.00006 -0.00006 2.09943 A15 2.04312 0.00000 0.00000 0.00002 0.00002 2.04314 A16 1.97996 -0.00001 0.00000 -0.00002 -0.00002 1.97994 A17 2.15160 0.00000 0.00000 0.00003 0.00002 2.15162 A18 2.15160 0.00000 0.00000 0.00003 0.00002 2.15162 A19 2.14057 0.00001 0.00000 0.00003 0.00003 2.14059 A20 2.04312 0.00000 0.00000 0.00002 0.00002 2.04314 A21 2.09949 -0.00001 0.00000 -0.00006 -0.00006 2.09943 A22 2.13828 -0.00000 0.00000 -0.00000 -0.00001 2.13827 A23 2.07221 0.00000 0.00000 0.00002 0.00002 2.07223 A24 2.07270 -0.00000 0.00000 -0.00001 -0.00002 2.07268 D1 2.63629 0.00001 0.00000 0.00079 0.00079 2.63708 D2 -0.54626 -0.00001 0.00000 -0.00082 -0.00082 -0.54708 D3 -1.55031 0.00001 0.00000 0.00080 0.00080 -1.54951 D4 1.55031 -0.00001 0.00000 -0.00080 -0.00080 1.54951 D5 0.54626 0.00001 0.00000 0.00082 0.00082 0.54708 D6 -2.63629 -0.00001 0.00000 -0.00079 -0.00079 -2.63708 D7 3.09763 0.00004 0.00000 0.00140 0.00140 3.09903 D8 -0.04317 -0.00006 0.00000 -0.00280 -0.00280 -0.04597 D9 -0.00518 0.00006 0.00000 0.00292 0.00292 -0.00226 D10 3.13721 -0.00003 0.00000 -0.00128 -0.00128 3.13593 D11 -3.09763 -0.00004 0.00000 -0.00140 -0.00140 -3.09903 D12 0.04317 0.00006 0.00000 0.00280 0.00280 0.04597 D13 0.00518 -0.00006 0.00000 -0.00292 -0.00292 0.00226 D14 -3.13721 0.00003 0.00000 0.00128 0.00128 -3.13593 D15 -0.00145 -0.00000 0.00000 0.00012 0.00012 -0.00133 D16 3.13661 -0.00008 0.00000 -0.00372 -0.00372 3.13289 D17 3.13935 0.00009 0.00000 0.00433 0.00433 -3.13951 D18 -0.00578 0.00002 0.00000 0.00048 0.00048 -0.00529 D19 0.00762 -0.00005 0.00000 -0.00303 -0.00303 0.00459 D20 3.14087 0.00002 0.00000 0.00186 0.00186 -3.14046 D21 -3.13054 0.00002 0.00000 0.00069 0.00069 -3.12985 D22 0.00270 0.00009 0.00000 0.00559 0.00559 0.00829 D23 -0.00762 0.00005 0.00000 0.00303 0.00303 -0.00459 D24 3.13054 -0.00002 0.00000 -0.00069 -0.00069 3.12985 D25 -3.14087 -0.00002 0.00000 -0.00186 -0.00186 3.14046 D26 -0.00270 -0.00009 0.00000 -0.00559 -0.00559 -0.00829 D27 0.00145 0.00000 0.00000 -0.00012 -0.00012 0.00133 D28 -3.13935 -0.00009 0.00000 -0.00433 -0.00433 3.13951 D29 -3.13661 0.00008 0.00000 0.00372 0.00372 -3.13289 D30 0.00578 -0.00002 0.00000 -0.00048 -0.00048 0.00529 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.003659 0.001800 NO RMS Displacement 0.000942 0.001200 YES Predicted change in Energy=-1.860549D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000006 -0.000287 -0.000019 2 6 0 0.000012 0.000564 1.509264 3 6 0 1.190671 0.001936 2.249260 4 6 0 1.206986 0.052455 3.634132 5 6 0 0.002237 0.109228 4.424815 6 6 0 -1.203826 0.101839 3.634132 7 6 0 -1.189592 0.050694 2.249260 8 1 0 -2.140023 0.046130 1.714676 9 1 0 -2.147638 0.131622 4.171767 10 8 0 0.003217 0.157059 5.694081 11 1 0 2.151227 0.043562 4.171767 12 1 0 2.140116 -0.041547 1.714676 13 1 0 -0.892163 -0.494077 -0.401452 14 1 0 0.020723 1.011660 -0.432677 15 1 0 0.871182 -0.530198 -0.401452 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509282 0.000000 3 C 2.544989 1.401879 0.000000 4 C 3.829708 2.444289 1.385890 0.000000 5 C 4.426190 2.917577 2.481316 1.442159 0.000000 6 C 3.829708 2.444289 2.767935 2.411318 1.442159 7 C 2.544989 1.401879 2.380762 2.767935 2.481316 8 H 2.742627 2.150353 3.373611 3.858345 3.455158 9 H 4.693988 3.423230 3.854499 3.398356 2.164833 10 O 5.696274 4.187744 3.647040 2.388177 1.270167 11 H 4.693988 3.423230 2.149520 1.086609 2.164833 12 H 2.742627 2.150353 1.090467 2.136324 3.455158 13 H 1.095866 2.165982 3.407418 4.581601 4.945380 14 H 1.100754 2.189493 3.095336 4.343528 4.940644 15 H 1.095866 2.165982 2.722409 4.091233 4.945380 6 7 8 9 10 6 C 0.000000 7 C 1.385890 0.000000 8 H 2.136324 1.090467 0.000000 9 H 1.086609 2.149520 2.458590 0.000000 10 O 2.388177 3.647040 4.521222 2.635197 0.000000 11 H 3.398356 3.854499 4.944909 4.299767 2.635197 12 H 3.858345 3.373611 4.281037 4.944909 4.521222 13 H 4.091233 2.722409 2.515347 4.783518 6.195256 14 H 4.343528 3.095336 3.195653 5.164994 6.186098 15 H 4.581601 3.407418 3.725252 5.519566 6.195256 11 12 13 14 15 11 H 0.000000 12 H 2.458590 0.000000 13 H 5.519566 3.725252 0.000000 14 H 5.164994 3.195653 1.761131 0.000000 15 H 4.783518 2.515347 1.763715 1.761131 0.000000 Stoichiometry C7H7O(1-) Framework group CS[SG(C3HO),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.045918 2.847532 0.000000 2 6 0 0.008605 1.339235 0.000000 3 6 0 0.010014 0.598792 1.190381 4 6 0 0.010014 -0.787014 1.205659 5 6 0 0.006957 -1.578342 -0.000000 6 6 0 0.010014 -0.787014 -1.205659 7 6 0 0.010014 0.598792 -1.190381 8 1 0 0.014414 1.133897 -2.140518 9 1 0 0.019298 -1.324670 -2.149883 10 8 0 0.005714 -2.848508 -0.000000 11 1 0 0.019298 -1.324670 2.149883 12 1 0 0.014414 1.133897 2.140518 13 1 0 0.450968 3.267478 -0.881858 14 1 0 -1.073269 3.242765 0.000000 15 1 0 0.450968 3.267478 0.881858 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5780828 1.4819976 1.1795812 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 165 symmetry adapted cartesian basis functions of A' symmetry. There are 109 symmetry adapted cartesian basis functions of A" symmetry. There are 153 symmetry adapted basis functions of A' symmetry. There are 105 symmetry adapted basis functions of A" symmetry. 258 basis functions, 392 primitive gaussians, 274 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9021676475 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 258 RedAO= T EigKep= 2.92D-06 NBF= 153 105 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 153 105 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385115/Gau-198571.chk" B after Tr= 0.000000 0.000000 -0.000000 Rot= 1.000000 -0.000000 0.000000 0.000256 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (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) = -346.327242182 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0042 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 0.000000799 0.000039028 -0.000010482 2 6 0.000000964 0.000047037 -0.000003717 3 6 0.000002077 -0.000089866 0.000005688 4 6 -0.000008254 -0.000108842 0.000001410 5 6 0.000009493 0.000463444 -0.000007875 6 6 0.000003790 -0.000109089 0.000001410 7 6 -0.000005755 -0.000089706 0.000005688 8 1 0.000001353 0.000010193 0.000000915 9 1 -0.000002107 0.000006904 0.000000147 10 8 -0.000003699 -0.000180560 0.000002106 11 1 0.000002388 0.000006812 0.000000147 12 1 -0.000000934 0.000010239 0.000000915 13 1 0.000001806 -0.000002398 0.000003488 14 1 -0.000000018 -0.000000876 -0.000003327 15 1 -0.000001902 -0.000002322 0.000003488 ------------------------------------------------------------------- Cartesian Forces: Max 0.000463444 RMS 0.000080532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000096688 RMS 0.000029760 Search for a local minimum. Step number 2 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -7.26D-07 DEPred=-1.86D-06 R= 3.90D-01 Trust test= 3.90D-01 RLast= 1.41D-02 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00643 0.01376 0.01454 0.01660 0.01870 Eigenvalues --- 0.02018 0.02081 0.02131 0.02176 0.03849 Eigenvalues --- 0.06872 0.07044 0.15994 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.22000 Eigenvalues --- 0.22908 0.23995 0.24976 0.25000 0.31422 Eigenvalues --- 0.33599 0.34141 0.34143 0.34758 0.34758 Eigenvalues --- 0.35180 0.35214 0.37731 0.38217 0.43588 Eigenvalues --- 0.43930 0.46347 0.48010 0.76211 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.77417404D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.81050 0.18950 Iteration 1 RMS(Cart)= 0.00067728 RMS(Int)= 0.00000103 Iteration 2 RMS(Cart)= 0.00000096 RMS(Int)= 0.00000066 ClnCor: largest displacement from symmetrization is 5.17D-13 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85213 0.00001 -0.00001 0.00003 0.00002 2.85215 R2 2.07089 -0.00000 0.00000 -0.00001 -0.00001 2.07088 R3 2.08012 0.00000 0.00000 -0.00000 0.00000 2.08012 R4 2.07089 -0.00000 0.00000 -0.00001 -0.00001 2.07088 R5 2.64917 0.00000 -0.00000 0.00001 0.00001 2.64917 R6 2.64917 0.00000 -0.00000 0.00001 0.00001 2.64917 R7 2.61895 0.00000 0.00001 -0.00003 -0.00002 2.61893 R8 2.06068 -0.00000 0.00000 -0.00001 -0.00000 2.06068 R9 2.72529 -0.00000 -0.00000 0.00000 0.00000 2.72529 R10 2.05339 0.00000 -0.00002 0.00005 0.00003 2.05342 R11 2.72529 -0.00000 -0.00000 0.00000 0.00000 2.72529 R12 2.40027 -0.00000 -0.00000 -0.00000 -0.00000 2.40026 R13 2.61895 0.00000 0.00001 -0.00003 -0.00002 2.61893 R14 2.05339 0.00000 -0.00002 0.00005 0.00003 2.05342 R15 2.06068 -0.00000 0.00000 -0.00001 -0.00000 2.06068 A1 1.94613 -0.00001 0.00001 -0.00004 -0.00003 1.94609 A2 1.97419 0.00001 -0.00000 0.00004 0.00004 1.97423 A3 1.94613 -0.00001 0.00001 -0.00004 -0.00003 1.94609 A4 1.86042 0.00000 -0.00001 0.00002 0.00002 1.86044 A5 1.87038 0.00000 -0.00000 -0.00001 -0.00001 1.87037 A6 1.86042 0.00000 -0.00001 0.00002 0.00002 1.86044 A7 2.12689 0.00000 0.00001 0.00000 0.00001 2.12690 A8 2.12689 0.00000 0.00001 0.00000 0.00001 2.12690 A9 2.02868 -0.00000 -0.00000 -0.00000 -0.00001 2.02868 A10 2.13827 0.00000 0.00000 -0.00001 -0.00000 2.13827 A11 2.07223 0.00000 -0.00000 0.00001 0.00001 2.07223 A12 2.07268 -0.00000 0.00000 -0.00001 -0.00000 2.07267 A13 2.14059 0.00000 -0.00000 0.00002 0.00001 2.14061 A14 2.09943 -0.00000 0.00001 -0.00003 -0.00002 2.09940 A15 2.04314 -0.00000 -0.00000 0.00001 0.00001 2.04315 A16 1.97994 -0.00000 0.00000 -0.00003 -0.00002 1.97992 A17 2.15162 0.00000 -0.00000 0.00001 -0.00000 2.15162 A18 2.15162 0.00000 -0.00000 0.00001 -0.00000 2.15162 A19 2.14059 0.00000 -0.00000 0.00002 0.00001 2.14061 A20 2.04314 -0.00000 -0.00000 0.00001 0.00001 2.04315 A21 2.09943 -0.00000 0.00001 -0.00003 -0.00002 2.09940 A22 2.13827 0.00000 0.00000 -0.00001 -0.00000 2.13827 A23 2.07223 0.00000 -0.00000 0.00001 0.00001 2.07223 A24 2.07268 -0.00000 0.00000 -0.00001 -0.00000 2.07267 D1 2.63708 -0.00001 -0.00015 -0.00003 -0.00018 2.63690 D2 -0.54708 0.00000 0.00016 -0.00004 0.00012 -0.54697 D3 -1.54951 -0.00001 -0.00015 0.00000 -0.00015 -1.54966 D4 1.54951 0.00001 0.00015 -0.00000 0.00015 1.54966 D5 0.54708 -0.00000 -0.00016 0.00004 -0.00012 0.54697 D6 -2.63708 0.00001 0.00015 0.00003 0.00018 -2.63690 D7 3.09903 -0.00003 -0.00027 -0.00019 -0.00046 3.09857 D8 -0.04597 -0.00001 0.00053 -0.00158 -0.00105 -0.04702 D9 -0.00226 -0.00004 -0.00055 -0.00019 -0.00074 -0.00300 D10 3.13593 -0.00002 0.00024 -0.00157 -0.00133 3.13460 D11 -3.09903 0.00003 0.00027 0.00019 0.00046 -3.09857 D12 0.04597 0.00001 -0.00053 0.00158 0.00105 0.04702 D13 0.00226 0.00004 0.00055 0.00019 0.00074 0.00300 D14 -3.13593 0.00002 -0.00024 0.00157 0.00133 -3.13460 D15 -0.00133 -0.00002 -0.00002 -0.00062 -0.00064 -0.00197 D16 3.13289 -0.00000 0.00070 -0.00180 -0.00110 3.13179 D17 -3.13951 -0.00003 -0.00082 0.00077 -0.00005 -3.13956 D18 -0.00529 -0.00002 -0.00009 -0.00042 -0.00051 -0.00580 D19 0.00459 0.00007 0.00057 0.00131 0.00188 0.00647 D20 -3.14046 -0.00008 -0.00035 -0.00263 -0.00298 3.13975 D21 -3.12985 0.00006 -0.00013 0.00246 0.00233 -3.12753 D22 0.00829 -0.00010 -0.00106 -0.00148 -0.00253 0.00576 D23 -0.00459 -0.00007 -0.00057 -0.00131 -0.00188 -0.00647 D24 3.12985 -0.00006 0.00013 -0.00246 -0.00233 3.12753 D25 3.14046 0.00008 0.00035 0.00263 0.00298 -3.13975 D26 -0.00829 0.00010 0.00106 0.00148 0.00253 -0.00576 D27 0.00133 0.00002 0.00002 0.00062 0.00064 0.00197 D28 3.13951 0.00003 0.00082 -0.00077 0.00005 3.13956 D29 -3.13289 0.00000 -0.00070 0.00180 0.00110 -3.13179 D30 0.00529 0.00002 0.00009 0.00042 0.00051 0.00580 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.003896 0.001800 NO RMS Displacement 0.000677 0.001200 YES Predicted change in Energy=-8.870946D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 -0.000051 -0.000039 2 6 0 0.000016 0.000769 1.509255 3 6 0 1.190672 0.001950 2.249263 4 6 0 1.206989 0.052974 3.634108 5 6 0 0.002280 0.111289 4.424742 6 6 0 -1.203807 0.102358 3.634108 7 6 0 -1.189593 0.050708 2.249263 8 1 0 -2.140046 0.045012 1.714735 9 1 0 -2.147652 0.130940 4.171784 10 8 0 0.003205 0.156439 5.694105 11 1 0 2.151212 0.042880 4.171784 12 1 0 2.140094 -0.042665 1.714735 13 1 0 -0.892152 -0.493865 -0.401446 14 1 0 0.020728 1.011886 -0.432721 15 1 0 0.871179 -0.529986 -0.401446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509294 0.000000 3 C 2.545008 1.401883 0.000000 4 C 3.829707 2.444281 1.385881 0.000000 5 C 4.426182 2.917582 2.481318 1.442161 0.000000 6 C 3.829707 2.444281 2.767924 2.411301 1.442161 7 C 2.545008 1.401883 2.380764 2.767924 2.481318 8 H 2.742676 2.150359 3.373611 3.858328 3.455154 9 H 4.694003 3.423227 3.854494 3.398350 2.164851 10 O 5.696294 4.187745 3.647037 2.388177 1.270166 11 H 4.694003 3.423227 2.149512 1.086626 2.164851 12 H 2.742676 2.150359 1.090465 2.136311 3.455154 13 H 1.095862 2.165965 3.407381 4.581607 4.945535 14 H 1.100754 2.189533 3.095445 4.343480 4.940280 15 H 1.095862 2.165965 2.722369 4.091248 4.945535 6 7 8 9 10 6 C 0.000000 7 C 1.385881 0.000000 8 H 2.136311 1.090465 0.000000 9 H 1.086626 2.149512 2.458563 0.000000 10 O 2.388177 3.647037 4.521208 2.635203 0.000000 11 H 3.398350 3.854494 4.944895 4.299766 2.635203 12 H 3.858328 3.373611 4.281037 4.944895 4.521208 13 H 4.091248 2.722369 2.515124 4.783419 6.195184 14 H 4.343480 3.095445 3.196147 5.165210 6.186282 15 H 4.581607 3.407381 3.725093 5.519475 6.195184 11 12 13 14 15 11 H 0.000000 12 H 2.458563 0.000000 13 H 5.519475 3.725093 0.000000 14 H 5.165210 3.196147 1.761140 0.000000 15 H 4.783419 2.515124 1.763702 1.761140 0.000000 Stoichiometry C7H7O(1-) Framework group CS[SG(C3HO),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046957 2.847526 0.000000 2 6 0 0.008147 1.339238 0.000000 3 6 0 0.010019 0.598791 1.190382 4 6 0 0.010019 -0.787006 1.205651 5 6 0 0.005707 -1.578343 -0.000000 6 6 0 0.010019 -0.787006 -1.205651 7 6 0 0.010019 0.598791 -1.190382 8 1 0 0.015356 1.133884 -2.140519 9 1 0 0.020701 -1.324655 -2.149883 10 8 0 0.007613 -2.848507 -0.000000 11 1 0 0.020701 -1.324655 2.149883 12 1 0 0.015356 1.133884 2.140519 13 1 0 0.449799 3.267628 -0.881851 14 1 0 -1.074444 3.242407 0.000000 15 1 0 0.449799 3.267628 0.881851 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5781019 1.4819944 1.1795808 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 165 symmetry adapted cartesian basis functions of A' symmetry. There are 109 symmetry adapted cartesian basis functions of A" symmetry. There are 153 symmetry adapted basis functions of A' symmetry. There are 105 symmetry adapted basis functions of A" symmetry. 258 basis functions, 392 primitive gaussians, 274 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9020951407 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 258 RedAO= T EigKep= 2.92D-06 NBF= 153 105 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 153 105 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385115/Gau-198571.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000174 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (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) = -346.327242741 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0042 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 0.000000456 0.000022257 0.000006084 2 6 0.000001018 0.000049683 -0.000015365 3 6 -0.000000097 -0.000070207 0.000000124 4 6 0.000008329 0.000047750 0.000005841 5 6 -0.000003070 -0.000149853 0.000013748 6 6 -0.000006366 0.000048051 0.000005841 7 6 -0.000002778 -0.000070152 0.000000124 8 1 0.000000863 0.000016588 -0.000001759 9 1 0.000007978 0.000016738 -0.000003336 10 8 0.000001284 0.000062680 -0.000008177 11 1 -0.000007285 0.000017051 -0.000003336 12 1 -0.000000183 0.000016609 -0.000001759 13 1 -0.000005531 -0.000001434 -0.000000239 14 1 -0.000000084 -0.000004101 0.000002448 15 1 0.000005468 -0.000001659 -0.000000239 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149853 RMS 0.000031927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000035879 RMS 0.000013029 Search for a local minimum. Step number 3 out of a maximum of 79 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.59D-07 DEPred=-8.87D-07 R= 6.30D-01 Trust test= 6.30D-01 RLast= 7.72D-03 DXMaxT set to 3.00D-01 ITU= 0 0 0 Eigenvalues --- 0.00643 0.01414 0.01516 0.01725 0.01870 Eigenvalues --- 0.02081 0.02110 0.02176 0.02746 0.04403 Eigenvalues --- 0.06872 0.07045 0.15988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16003 0.22000 Eigenvalues --- 0.22905 0.23992 0.24976 0.24999 0.31432 Eigenvalues --- 0.33600 0.34143 0.34149 0.34758 0.34758 Eigenvalues --- 0.35196 0.35214 0.37731 0.38217 0.43588 Eigenvalues --- 0.43926 0.46347 0.48018 0.76213 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 3 2 1 RFO step: Lambda=-3.30635528D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.63830 0.23763 0.12407 Iteration 1 RMS(Cart)= 0.00042209 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000022 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 1.87D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85215 -0.00001 -0.00001 -0.00000 -0.00002 2.85214 R2 2.07088 0.00001 0.00000 0.00001 0.00001 2.07089 R3 2.08012 -0.00000 0.00000 -0.00001 -0.00001 2.08012 R4 2.07088 0.00001 0.00000 0.00001 0.00001 2.07089 R5 2.64917 0.00000 -0.00000 0.00001 0.00000 2.64918 R6 2.64917 0.00000 -0.00000 0.00001 0.00000 2.64918 R7 2.61893 0.00001 0.00002 -0.00000 0.00001 2.61895 R8 2.06068 0.00000 0.00000 -0.00000 0.00000 2.06068 R9 2.72529 0.00000 -0.00000 0.00000 -0.00000 2.72529 R10 2.05342 -0.00001 -0.00002 0.00000 -0.00002 2.05340 R11 2.72529 0.00000 -0.00000 0.00000 -0.00000 2.72529 R12 2.40026 -0.00001 -0.00000 -0.00001 -0.00001 2.40026 R13 2.61893 0.00001 0.00002 -0.00000 0.00001 2.61895 R14 2.05342 -0.00001 -0.00002 0.00000 -0.00002 2.05340 R15 2.06068 0.00000 0.00000 -0.00000 0.00000 2.06068 A1 1.94609 -0.00000 0.00002 -0.00002 -0.00001 1.94609 A2 1.97423 -0.00000 -0.00002 0.00002 -0.00000 1.97423 A3 1.94609 -0.00000 0.00002 -0.00002 -0.00001 1.94609 A4 1.86044 0.00000 -0.00001 0.00001 0.00000 1.86044 A5 1.87037 0.00000 0.00000 0.00001 0.00001 1.87038 A6 1.86044 0.00000 -0.00001 0.00001 0.00000 1.86044 A7 2.12690 0.00000 0.00000 -0.00000 0.00000 2.12690 A8 2.12690 0.00000 0.00000 -0.00000 0.00000 2.12690 A9 2.02868 -0.00000 0.00000 -0.00001 -0.00001 2.02867 A10 2.13827 0.00000 0.00000 -0.00000 0.00000 2.13827 A11 2.07223 -0.00000 -0.00000 -0.00000 -0.00001 2.07223 A12 2.07267 0.00000 0.00000 0.00000 0.00001 2.07268 A13 2.14061 0.00000 -0.00001 0.00001 -0.00000 2.14061 A14 2.09940 0.00000 0.00002 -0.00001 0.00001 2.09941 A15 2.04315 -0.00000 -0.00000 -0.00000 -0.00001 2.04314 A16 1.97992 -0.00000 0.00001 -0.00001 0.00000 1.97992 A17 2.15162 0.00000 -0.00000 0.00001 0.00000 2.15162 A18 2.15162 0.00000 -0.00000 0.00001 0.00000 2.15162 A19 2.14061 0.00000 -0.00001 0.00001 -0.00000 2.14061 A20 2.04315 -0.00000 -0.00000 -0.00000 -0.00001 2.04314 A21 2.09940 0.00000 0.00002 -0.00001 0.00001 2.09941 A22 2.13827 0.00000 0.00000 -0.00000 0.00000 2.13827 A23 2.07223 -0.00000 -0.00000 -0.00000 -0.00001 2.07223 A24 2.07267 0.00000 0.00000 0.00000 0.00001 2.07268 D1 2.63690 0.00000 -0.00003 0.00009 0.00006 2.63696 D2 -0.54697 -0.00000 0.00006 -0.00011 -0.00005 -0.54701 D3 -1.54966 0.00000 -0.00005 0.00010 0.00005 -1.54961 D4 1.54966 -0.00000 0.00005 -0.00010 -0.00005 1.54961 D5 0.54697 0.00000 -0.00006 0.00011 0.00005 0.54701 D6 -2.63690 -0.00000 0.00003 -0.00009 -0.00006 -2.63696 D7 3.09857 -0.00002 -0.00001 -0.00076 -0.00077 3.09781 D8 -0.04702 0.00001 0.00073 -0.00038 0.00035 -0.04667 D9 -0.00300 -0.00002 -0.00009 -0.00057 -0.00067 -0.00366 D10 3.13460 0.00001 0.00064 -0.00019 0.00045 3.13504 D11 -3.09857 0.00002 0.00001 0.00076 0.00077 -3.09781 D12 0.04702 -0.00001 -0.00073 0.00038 -0.00035 0.04667 D13 0.00300 0.00002 0.00009 0.00057 0.00067 0.00366 D14 -3.13460 -0.00001 -0.00064 0.00019 -0.00045 -3.13504 D15 -0.00197 0.00002 0.00022 0.00034 0.00056 -0.00141 D16 3.13179 0.00003 0.00086 0.00020 0.00106 3.13285 D17 -3.13956 -0.00001 -0.00052 -0.00004 -0.00056 -3.14012 D18 -0.00580 -0.00000 0.00012 -0.00018 -0.00005 -0.00586 D19 0.00647 -0.00002 -0.00030 -0.00007 -0.00037 0.00610 D20 3.13975 0.00004 0.00085 0.00013 0.00098 3.14073 D21 -3.12753 -0.00003 -0.00093 0.00007 -0.00086 -3.12839 D22 0.00576 0.00003 0.00022 0.00027 0.00049 0.00625 D23 -0.00647 0.00002 0.00030 0.00007 0.00037 -0.00610 D24 3.12753 0.00003 0.00093 -0.00007 0.00086 3.12839 D25 -3.13975 -0.00004 -0.00085 -0.00013 -0.00098 -3.14073 D26 -0.00576 -0.00003 -0.00022 -0.00027 -0.00049 -0.00625 D27 0.00197 -0.00002 -0.00022 -0.00034 -0.00056 0.00141 D28 3.13956 0.00001 0.00052 0.00004 0.00056 3.14012 D29 -3.13179 -0.00003 -0.00086 -0.00020 -0.00106 -3.13285 D30 0.00580 0.00000 -0.00012 0.00018 0.00005 0.00586 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.001798 0.001800 YES RMS Displacement 0.000422 0.001200 YES Predicted change in Energy=-1.653134D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0959 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1008 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4019 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4019 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3859 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0905 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4422 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4422 -DE/DX = 0.0 ! ! R12 R(5,10) 1.2702 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3859 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0866 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.5028 -DE/DX = 0.0 ! ! A2 A(2,1,14) 113.115 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.5028 -DE/DX = 0.0 ! ! A4 A(13,1,14) 106.5951 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.1645 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.5951 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.8621 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.8621 -DE/DX = 0.0 ! ! A9 A(3,2,7) 116.2346 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.5139 -DE/DX = 0.0 ! ! A11 A(2,3,12) 118.7302 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.7555 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.6478 -DE/DX = 0.0 ! ! A14 A(3,4,11) 120.287 -DE/DX = 0.0 ! ! A15 A(5,4,11) 117.0638 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.4409 -DE/DX = 0.0 ! ! A17 A(4,5,10) 123.2787 -DE/DX = 0.0 ! ! A18 A(6,5,10) 123.2787 -DE/DX = 0.0 ! ! A19 A(5,6,7) 122.6478 -DE/DX = 0.0 ! ! A20 A(5,6,9) 117.0638 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.287 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.5139 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.7302 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.7555 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 151.0832 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -31.3388 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -88.789 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) 88.789 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 31.3388 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -151.0832 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.5351 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) -2.6941 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.1717 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 179.5991 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -177.5351 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 2.6941 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.1717 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.5991 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.1127 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 179.4384 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -179.8835 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -0.3324 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.3707 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.8945 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -179.194 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) 0.3298 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.3707 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.194 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.8945 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.3298 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) 0.1127 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 179.8835 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -179.4384 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 0.3324 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000001 -0.000051 -0.000039 2 6 0 0.000016 0.000769 1.509255 3 6 0 1.190672 0.001950 2.249263 4 6 0 1.206989 0.052974 3.634108 5 6 0 0.002280 0.111289 4.424742 6 6 0 -1.203807 0.102358 3.634108 7 6 0 -1.189593 0.050708 2.249263 8 1 0 -2.140046 0.045012 1.714735 9 1 0 -2.147652 0.130940 4.171784 10 8 0 0.003205 0.156439 5.694105 11 1 0 2.151212 0.042880 4.171784 12 1 0 2.140094 -0.042665 1.714735 13 1 0 -0.892152 -0.493865 -0.401446 14 1 0 0.020728 1.011886 -0.432721 15 1 0 0.871179 -0.529986 -0.401446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509294 0.000000 3 C 2.545008 1.401883 0.000000 4 C 3.829707 2.444281 1.385881 0.000000 5 C 4.426182 2.917582 2.481318 1.442161 0.000000 6 C 3.829707 2.444281 2.767924 2.411301 1.442161 7 C 2.545008 1.401883 2.380764 2.767924 2.481318 8 H 2.742676 2.150359 3.373611 3.858328 3.455154 9 H 4.694003 3.423227 3.854494 3.398350 2.164851 10 O 5.696294 4.187745 3.647037 2.388177 1.270166 11 H 4.694003 3.423227 2.149512 1.086626 2.164851 12 H 2.742676 2.150359 1.090465 2.136311 3.455154 13 H 1.095862 2.165965 3.407381 4.581607 4.945535 14 H 1.100754 2.189533 3.095445 4.343480 4.940280 15 H 1.095862 2.165965 2.722369 4.091248 4.945535 6 7 8 9 10 6 C 0.000000 7 C 1.385881 0.000000 8 H 2.136311 1.090465 0.000000 9 H 1.086626 2.149512 2.458563 0.000000 10 O 2.388177 3.647037 4.521208 2.635203 0.000000 11 H 3.398350 3.854494 4.944895 4.299766 2.635203 12 H 3.858328 3.373611 4.281037 4.944895 4.521208 13 H 4.091248 2.722369 2.515124 4.783419 6.195184 14 H 4.343480 3.095445 3.196147 5.165210 6.186282 15 H 4.581607 3.407381 3.725093 5.519475 6.195184 11 12 13 14 15 11 H 0.000000 12 H 2.458563 0.000000 13 H 5.519475 3.725093 0.000000 14 H 5.165210 3.196147 1.761140 0.000000 15 H 4.783419 2.515124 1.763702 1.761140 0.000000 Stoichiometry C7H7O(1-) Framework group CS[SG(C3HO),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046957 2.847526 0.000000 2 6 0 0.008147 1.339238 0.000000 3 6 0 0.010019 0.598791 1.190382 4 6 0 0.010019 -0.787006 1.205651 5 6 0 0.005707 -1.578343 -0.000000 6 6 0 0.010019 -0.787006 -1.205651 7 6 0 0.010019 0.598791 -1.190382 8 1 0 0.015356 1.133884 -2.140519 9 1 0 0.020701 -1.324655 -2.149883 10 8 0 0.007613 -2.848507 -0.000000 11 1 0 0.020701 -1.324655 2.149883 12 1 0 0.015356 1.133884 2.140519 13 1 0 0.449799 3.267628 -0.881851 14 1 0 -1.074444 3.242407 0.000000 15 1 0 0.449799 3.267628 0.881851 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5781019 1.4819944 1.1795808 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.86792 -10.03565 -10.03529 -10.00690 -10.00689 Alpha occ. eigenvalues -- -10.00177 -9.98419 -9.98418 -0.78903 -0.67622 Alpha occ. eigenvalues -- -0.59471 -0.57264 -0.50639 -0.43398 -0.40367 Alpha occ. eigenvalues -- -0.32043 -0.30446 -0.28371 -0.28010 -0.24795 Alpha occ. eigenvalues -- -0.24635 -0.22323 -0.20325 -0.18550 -0.17358 Alpha occ. eigenvalues -- -0.13465 -0.08702 -0.04102 -0.00843 Alpha virt. eigenvalues -- 0.10884 0.13254 0.13400 0.14414 0.15048 Alpha virt. eigenvalues -- 0.16127 0.16689 0.17824 0.19004 0.19166 Alpha virt. eigenvalues -- 0.19681 0.20797 0.21131 0.21804 0.24396 Alpha virt. eigenvalues -- 0.24803 0.25032 0.25773 0.26837 0.27692 Alpha virt. eigenvalues -- 0.28570 0.28685 0.29319 0.29572 0.30375 Alpha virt. eigenvalues -- 0.31258 0.32495 0.32834 0.33795 0.34061 Alpha virt. eigenvalues -- 0.34447 0.35335 0.35553 0.37271 0.37286 Alpha virt. eigenvalues -- 0.37590 0.38137 0.39256 0.42927 0.43445 Alpha virt. eigenvalues -- 0.44768 0.46049 0.48093 0.48137 0.50237 Alpha virt. eigenvalues -- 0.51024 0.53369 0.55435 0.58031 0.58427 Alpha virt. eigenvalues -- 0.61772 0.64902 0.66229 0.67122 0.67266 Alpha virt. eigenvalues -- 0.68041 0.68816 0.69670 0.70327 0.73444 Alpha virt. eigenvalues -- 0.74315 0.74408 0.75404 0.76650 0.77316 Alpha virt. eigenvalues -- 0.77523 0.79326 0.80160 0.80990 0.82478 Alpha virt. eigenvalues -- 0.83861 0.85063 0.86549 0.87015 0.89492 Alpha virt. eigenvalues -- 0.90676 0.93799 0.94255 0.94290 0.95801 Alpha virt. eigenvalues -- 0.97266 0.98423 0.99239 1.01481 1.01980 Alpha virt. eigenvalues -- 1.02819 1.05008 1.05072 1.08167 1.12920 Alpha virt. eigenvalues -- 1.15966 1.18458 1.19788 1.24874 1.25301 Alpha virt. eigenvalues -- 1.29117 1.30027 1.32926 1.34162 1.36718 Alpha virt. eigenvalues -- 1.38416 1.39913 1.41508 1.42064 1.43063 Alpha virt. eigenvalues -- 1.43753 1.47267 1.50563 1.51631 1.52028 Alpha virt. eigenvalues -- 1.53881 1.55013 1.55186 1.61919 1.65107 Alpha virt. eigenvalues -- 1.68805 1.70096 1.72764 1.78200 1.82282 Alpha virt. eigenvalues -- 1.83816 1.85624 1.88166 1.92900 1.94581 Alpha virt. eigenvalues -- 1.95995 1.96503 1.98040 2.03391 2.06669 Alpha virt. eigenvalues -- 2.11293 2.14328 2.16590 2.22414 2.30635 Alpha virt. eigenvalues -- 2.34636 2.36154 2.39654 2.44794 2.47800 Alpha virt. eigenvalues -- 2.50360 2.52107 2.55058 2.64810 2.67215 Alpha virt. eigenvalues -- 2.76548 2.80008 2.82361 2.83938 2.84242 Alpha virt. eigenvalues -- 2.85094 2.91034 2.91086 2.92604 2.92692 Alpha virt. eigenvalues -- 2.95941 3.03508 3.04839 3.06262 3.06331 Alpha virt. eigenvalues -- 3.12834 3.21265 3.22993 3.26659 3.27108 Alpha virt. eigenvalues -- 3.29329 3.31916 3.32848 3.38598 3.40816 Alpha virt. eigenvalues -- 3.42923 3.48342 3.49876 3.52138 3.53002 Alpha virt. eigenvalues -- 3.53513 3.54427 3.60120 3.60730 3.61925 Alpha virt. eigenvalues -- 3.63831 3.67541 3.67765 3.72582 3.74045 Alpha virt. eigenvalues -- 3.74124 3.75865 3.79929 3.81069 3.82370 Alpha virt. eigenvalues -- 3.83430 3.87391 3.89579 3.92100 3.93748 Alpha virt. eigenvalues -- 3.95299 3.99534 4.01725 4.08109 4.10697 Alpha virt. eigenvalues -- 4.13209 4.23639 4.25060 4.26043 4.32250 Alpha virt. eigenvalues -- 4.38953 4.42726 4.60116 4.69813 4.83479 Alpha virt. eigenvalues -- 4.92008 5.00904 5.30153 5.34249 5.62247 Alpha virt. eigenvalues -- 6.20464 7.04955 7.11045 7.26942 7.48865 Alpha virt. eigenvalues -- 7.50423 23.84527 24.08168 24.18931 24.22215 Alpha virt. eigenvalues -- 24.26391 24.31410 24.36720 50.28670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.651993 -0.037645 -0.208278 0.088318 -0.101324 0.088318 2 C -0.037645 5.548285 -0.079165 0.353482 -0.598132 0.353482 3 C -0.208278 -0.079165 6.780706 -1.087316 0.539740 0.053326 4 C 0.088318 0.353482 -1.087316 9.217966 -0.422427 -2.482001 5 C -0.101324 -0.598132 0.539740 -0.422427 5.972620 -0.422427 6 C 0.088318 0.353482 0.053326 -2.482001 -0.422427 9.217966 7 C -0.208278 -0.079165 0.301747 0.053326 0.539740 -1.087316 8 H 0.007210 -0.078365 0.050962 -0.043326 -0.014045 0.043182 9 H 0.002016 0.015098 -0.027435 0.094328 0.021969 0.355167 10 O 0.001827 0.015826 -0.050375 -0.244818 0.685231 -0.244818 11 H 0.002016 0.015098 -0.137569 0.355167 0.021969 0.094328 12 H 0.007210 -0.078365 0.334689 0.043182 -0.014045 -0.043326 13 H 0.495778 -0.116776 -0.039448 0.006282 -0.002821 0.004453 14 H 0.298765 -0.020513 0.028510 -0.006000 0.006063 -0.006000 15 H 0.495778 -0.116776 0.012804 0.004453 -0.002821 0.006282 7 8 9 10 11 12 1 C -0.208278 0.007210 0.002016 0.001827 0.002016 0.007210 2 C -0.079165 -0.078365 0.015098 0.015826 0.015098 -0.078365 3 C 0.301747 0.050962 -0.027435 -0.050375 -0.137569 0.334689 4 C 0.053326 -0.043326 0.094328 -0.244818 0.355167 0.043182 5 C 0.539740 -0.014045 0.021969 0.685231 0.021969 -0.014045 6 C -1.087316 0.043182 0.355167 -0.244818 0.094328 -0.043326 7 C 6.780706 0.334689 -0.137569 -0.050375 -0.027435 0.050962 8 H 0.334689 0.680602 -0.011085 -0.000929 0.000171 -0.000856 9 H -0.137569 -0.011085 0.644828 0.005735 -0.000731 0.000171 10 O -0.050375 -0.000929 0.005735 8.579847 0.005735 -0.000929 11 H -0.027435 0.000171 -0.000731 0.005735 0.644828 -0.011085 12 H 0.050962 -0.000856 0.000171 -0.000929 -0.011085 0.680602 13 H 0.012804 0.003877 -0.000057 -0.000005 0.000025 -0.000132 14 H 0.028510 0.000945 0.000007 -0.000035 0.000007 0.000945 15 H -0.039448 -0.000132 0.000025 -0.000005 -0.000057 0.003877 13 14 15 1 C 0.495778 0.298765 0.495778 2 C -0.116776 -0.020513 -0.116776 3 C -0.039448 0.028510 0.012804 4 C 0.006282 -0.006000 0.004453 5 C -0.002821 0.006063 -0.002821 6 C 0.004453 -0.006000 0.006282 7 C 0.012804 0.028510 -0.039448 8 H 0.003877 0.000945 -0.000132 9 H -0.000057 0.000007 0.000025 10 O -0.000005 -0.000035 -0.000005 11 H 0.000025 0.000007 -0.000057 12 H -0.000132 0.000945 0.003877 13 H 0.626681 -0.052004 -0.028001 14 H -0.052004 0.682434 -0.052004 15 H -0.028001 -0.052004 0.626681 Mulliken charges: 1 1 C -0.583707 2 C 0.903631 3 C -0.472900 4 C 0.069383 5 C -0.209291 6 C 0.069383 7 C -0.472900 8 H 0.027099 9 H 0.037531 10 O -0.701911 11 H 0.037531 12 H 0.027099 13 H 0.089342 14 H 0.090368 15 H 0.089342 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.314655 2 C 0.903631 3 C -0.445801 4 C 0.106914 5 C -0.209291 6 C 0.106914 7 C -0.445801 10 O -0.701911 Electronic spatial extent (au): = 1015.6983 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0268 Y= 6.6889 Z= 0.0000 Tot= 6.6890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9299 YY= -81.4003 ZZ= -53.3125 XY= 0.1538 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2843 YY= -18.1861 ZZ= 9.9017 XY= 0.1538 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5585 YYY= 60.0772 ZZZ= 0.0000 XYY= 0.5761 XXY= -1.6695 XXZ= 0.0000 XZZ= 0.5023 YZZ= -0.2744 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.7685 YYYY= -1357.0064 ZZZZ= -356.9410 XXXY= 2.9292 XXXZ= -0.0000 YYYX= 8.0623 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -192.2527 XXZZ= -81.6205 YYZZ= -236.7525 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.7054 N-N= 3.299020951407D+02 E-N=-1.477273380122D+03 KE= 3.448769734127D+02 Symmetry A' KE= 2.580400330929D+02 Symmetry A" KE= 8.683694031977D+01 B after Tr= -0.000034 -0.001638 0.000048 Rot= 1.000000 0.000039 -0.000001 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,5,B5,4,A4,3,D3,0 C,6,B6,5,A5,4,D4,0 H,7,B7,6,A6,5,D5,0 H,6,B8,5,A7,4,D6,0 O,5,B9,4,A8,3,D7,0 H,4,B10,3,A9,2,D8,0 H,3,B11,2,A10,7,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 H,1,B14,2,A13,3,D12,0 Variables: B1=1.50929397 B2=1.40188267 B3=1.38588065 B4=1.44216057 B5=1.44216057 B6=1.38588065 B7=1.09046459 B8=1.08662569 B9=1.27016552 B10=1.08662569 B11=1.09046459 B12=1.09586218 B13=1.10075435 B14=1.09586218 A1=121.86213983 A2=122.51386608 A3=122.64775936 A4=113.44085911 A5=122.64775936 A6=118.75550902 A7=117.0638121 A8=123.27866254 A9=120.28699279 A10=118.73023847 A11=111.50284914 A12=113.11500152 A13=111.50284914 D1=177.53506965 D2=-0.11272715 D3=0.37072493 D4=-0.37072493 D5=179.88354371 D6=179.19398872 D7=179.89449679 D8=179.4383807 D9=179.599142 D10=151.08318055 D11=-88.7890053 D12=31.33880886 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-311+G(2d,p)\C7H7O1(1-)\ESSELMAN\16- May-2026\0\\#N B3LYP/6-311+G(2d,p) OPT FREQ\\C7H7O(-1) para-cresolate Cs\\-1,1\C,-0.0000010494,-0.0000512416,-0.0000387765\C,0.0000157458,0. 0007687011,1.509254969\C,1.1906716759,0.0019496859,2.24926313\C,1.2069 887374,0.0529742783,3.6341080374\C,0.0022797001,0.1112892755,4.4247423 404\C,-1.2038068377,0.1023581604,3.634108036\C,-1.1895930096,0.0507081 588,2.2492631286\H,-2.1400455562,0.0450117421,1.7147347992\H,-2.147651 5882,0.1309404498,4.1717840913\O,0.0032045678,0.1564390031,5.694104814 9\H,2.1512122144,0.0428804809,4.1717840938\H,2.1400936334,-0.042664663 ,1.7147348017\H,-0.8921524892,-0.4938647943,-0.4014461718\H,0.02072795 25,1.0118859172,-0.4327206902\H,0.8711794497,-0.5299857236,-0.40144617 07\\Version=ES64L-G16RevC.01\State=1-A'\HF=-346.3272427\RMSD=6.703e-09 \RMSF=3.193e-05\Dipole=-0.0017814,-0.0869619,-2.6302081\Quadrupole=7.3 611724,6.1411684,-13.5023408,-0.0250016,-0.0125894,-0.6145833\PG=CS [S G(C3H1O1),X(C4H6)]\\@ The archive entry for this job was punched. NOTHING RESEMBLES A NEW PHENOMENON AS MUCH AS A MISTAKE. -- ENRICO FERMI (?) Job cpu time: 0 days 0 hours 8 minutes 19.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 32.4 seconds. File lengths (MBytes): RWF= 46 Int= 0 D2E= 0 Chk= 6 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 08:28:15 2026. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-311+G(2d,p) F req ---------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=4,6=6,7=112,11=2,14=-4,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,38=6,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-1704971/385115/Gau-198571.chk" --------------------------- C7H7O(-1) para-cresolate Cs --------------------------- Charge = -1 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0000010494,-0.0000512416,-0.0000387765 C,0,0.0000157458,0.0007687011,1.509254969 C,0,1.1906716759,0.0019496859,2.24926313 C,0,1.2069887374,0.0529742783,3.6341080374 C,0,0.0022797001,0.1112892755,4.4247423404 C,0,-1.2038068377,0.1023581604,3.634108036 C,0,-1.1895930096,0.0507081588,2.2492631286 H,0,-2.1400455562,0.0450117421,1.7147347992 H,0,-2.1476515882,0.1309404498,4.1717840913 O,0,0.0032045678,0.1564390031,5.6941048149 H,0,2.1512122144,0.0428804809,4.1717840938 H,0,2.1400936334,-0.042664663,1.7147348017 H,0,-0.8921524892,-0.4938647943,-0.4014461718 H,0,0.0207279525,1.0118859172,-0.4327206902 H,0,0.8711794497,-0.5299857236,-0.4014461707 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.0959 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.1008 calculate D2E/DX2 analytically ! ! R4 R(1,15) 1.0959 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4019 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.4019 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3859 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0905 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.4422 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0866 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.4422 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.2702 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3859 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0866 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0905 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 111.5028 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 113.115 calculate D2E/DX2 analytically ! ! A3 A(2,1,15) 111.5028 calculate D2E/DX2 analytically ! ! A4 A(13,1,14) 106.5951 calculate D2E/DX2 analytically ! ! A5 A(13,1,15) 107.1645 calculate D2E/DX2 analytically ! ! A6 A(14,1,15) 106.5951 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 121.8621 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 121.8621 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 116.2346 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 122.5139 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 118.7302 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 118.7555 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 122.6478 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 120.287 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 117.0638 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 113.4409 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 123.2787 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 123.2787 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 122.6478 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 117.0638 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 120.287 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 122.5139 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 118.7302 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 118.7555 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) 151.0832 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) -31.3388 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) -88.789 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,7) 88.789 calculate D2E/DX2 analytically ! ! D5 D(15,1,2,3) 31.3388 calculate D2E/DX2 analytically ! ! D6 D(15,1,2,7) -151.0832 calculate D2E/DX2 analytically ! ! D7 D(1,2,3,4) 177.5351 calculate D2E/DX2 analytically ! ! D8 D(1,2,3,12) -2.6941 calculate D2E/DX2 analytically ! ! D9 D(7,2,3,4) -0.1717 calculate D2E/DX2 analytically ! ! D10 D(7,2,3,12) 179.5991 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,6) -177.5351 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,8) 2.6941 calculate D2E/DX2 analytically ! ! D13 D(3,2,7,6) 0.1717 calculate D2E/DX2 analytically ! ! D14 D(3,2,7,8) -179.5991 calculate D2E/DX2 analytically ! ! D15 D(2,3,4,5) -0.1127 calculate D2E/DX2 analytically ! ! D16 D(2,3,4,11) 179.4384 calculate D2E/DX2 analytically ! ! D17 D(12,3,4,5) -179.8835 calculate D2E/DX2 analytically ! ! D18 D(12,3,4,11) -0.3324 calculate D2E/DX2 analytically ! ! D19 D(3,4,5,6) 0.3707 calculate D2E/DX2 analytically ! ! D20 D(3,4,5,10) 179.8945 calculate D2E/DX2 analytically ! ! D21 D(11,4,5,6) -179.194 calculate D2E/DX2 analytically ! ! D22 D(11,4,5,10) 0.3298 calculate D2E/DX2 analytically ! ! D23 D(4,5,6,7) -0.3707 calculate D2E/DX2 analytically ! ! D24 D(4,5,6,9) 179.194 calculate D2E/DX2 analytically ! ! D25 D(10,5,6,7) -179.8945 calculate D2E/DX2 analytically ! ! D26 D(10,5,6,9) -0.3298 calculate D2E/DX2 analytically ! ! D27 D(5,6,7,2) 0.1127 calculate D2E/DX2 analytically ! ! D28 D(5,6,7,8) 179.8835 calculate D2E/DX2 analytically ! ! D29 D(9,6,7,2) -179.4384 calculate D2E/DX2 analytically ! ! D30 D(9,6,7,8) 0.3324 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 -0.000001 -0.000051 -0.000039 2 6 0 0.000016 0.000769 1.509255 3 6 0 1.190672 0.001950 2.249263 4 6 0 1.206989 0.052974 3.634108 5 6 0 0.002280 0.111289 4.424742 6 6 0 -1.203807 0.102358 3.634108 7 6 0 -1.189593 0.050708 2.249263 8 1 0 -2.140046 0.045012 1.714735 9 1 0 -2.147652 0.130940 4.171784 10 8 0 0.003205 0.156439 5.694105 11 1 0 2.151212 0.042880 4.171784 12 1 0 2.140094 -0.042665 1.714735 13 1 0 -0.892152 -0.493865 -0.401446 14 1 0 0.020728 1.011886 -0.432721 15 1 0 0.871179 -0.529986 -0.401446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509294 0.000000 3 C 2.545008 1.401883 0.000000 4 C 3.829707 2.444281 1.385881 0.000000 5 C 4.426182 2.917582 2.481318 1.442161 0.000000 6 C 3.829707 2.444281 2.767924 2.411301 1.442161 7 C 2.545008 1.401883 2.380764 2.767924 2.481318 8 H 2.742676 2.150359 3.373611 3.858328 3.455154 9 H 4.694003 3.423227 3.854494 3.398350 2.164851 10 O 5.696294 4.187745 3.647037 2.388177 1.270166 11 H 4.694003 3.423227 2.149512 1.086626 2.164851 12 H 2.742676 2.150359 1.090465 2.136311 3.455154 13 H 1.095862 2.165965 3.407381 4.581607 4.945535 14 H 1.100754 2.189533 3.095445 4.343480 4.940280 15 H 1.095862 2.165965 2.722369 4.091248 4.945535 6 7 8 9 10 6 C 0.000000 7 C 1.385881 0.000000 8 H 2.136311 1.090465 0.000000 9 H 1.086626 2.149512 2.458563 0.000000 10 O 2.388177 3.647037 4.521208 2.635203 0.000000 11 H 3.398350 3.854494 4.944895 4.299766 2.635203 12 H 3.858328 3.373611 4.281037 4.944895 4.521208 13 H 4.091248 2.722369 2.515124 4.783419 6.195184 14 H 4.343480 3.095445 3.196147 5.165210 6.186282 15 H 4.581607 3.407381 3.725093 5.519475 6.195184 11 12 13 14 15 11 H 0.000000 12 H 2.458563 0.000000 13 H 5.519475 3.725093 0.000000 14 H 5.165210 3.196147 1.761140 0.000000 15 H 4.783419 2.515124 1.763702 1.761140 0.000000 Stoichiometry C7H7O(1-) Framework group CS[SG(C3HO),X(C4H6)] Deg. of freedom 22 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046957 2.847526 0.000000 2 6 0 0.008147 1.339238 0.000000 3 6 0 0.010019 0.598791 1.190382 4 6 0 0.010019 -0.787006 1.205651 5 6 0 0.005707 -1.578343 -0.000000 6 6 0 0.010019 -0.787006 -1.205651 7 6 0 0.010019 0.598791 -1.190382 8 1 0 0.015356 1.133884 -2.140519 9 1 0 0.020701 -1.324655 -2.149883 10 8 0 0.007613 -2.848507 -0.000000 11 1 0 0.020701 -1.324655 2.149883 12 1 0 0.015356 1.133884 2.140519 13 1 0 0.449799 3.267628 -0.881851 14 1 0 -1.074444 3.242407 0.000000 15 1 0 0.449799 3.267628 0.881851 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5781019 1.4819944 1.1795808 Standard basis: 6-311+G(2d,p) (5D, 7F) There are 165 symmetry adapted cartesian basis functions of A' symmetry. There are 109 symmetry adapted cartesian basis functions of A" symmetry. There are 153 symmetry adapted basis functions of A' symmetry. There are 105 symmetry adapted basis functions of A" symmetry. 258 basis functions, 392 primitive gaussians, 274 cartesian basis functions 29 alpha electrons 29 beta electrons nuclear repulsion energy 329.9020951407 Hartrees. NAtoms= 15 NActive= 15 NUniq= 10 SFac= 2.25D+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= 258 RedAO= T EigKep= 2.92D-06 NBF= 153 105 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 153 105 Initial guess from the checkpoint file: "/scratch/webmo-1704971/385115/Gau-198571.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') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (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) = -346.327242741 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.0042 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 258 NBasis= 258 NAE= 29 NBE= 29 NFC= 0 NFV= 0 NROrb= 258 NOA= 29 NOB= 29 NVA= 229 NVB= 229 **** Warning!!: The largest alpha MO coefficient is 0.13616225D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 16 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=837743668. There are 33 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 33. 33 vectors produced by pass 0 Test12= 2.01D-14 3.03D-09 XBig12= 2.03D+02 7.37D+00. AX will form 33 AO Fock derivatives at one time. 33 vectors produced by pass 1 Test12= 2.01D-14 3.03D-09 XBig12= 8.66D+01 1.77D+00. 33 vectors produced by pass 2 Test12= 2.01D-14 3.03D-09 XBig12= 1.71D+00 2.91D-01. 33 vectors produced by pass 3 Test12= 2.01D-14 3.03D-09 XBig12= 1.26D-02 1.73D-02. 33 vectors produced by pass 4 Test12= 2.01D-14 3.03D-09 XBig12= 5.80D-05 1.25D-03. 33 vectors produced by pass 5 Test12= 2.01D-14 3.03D-09 XBig12= 1.79D-07 5.73D-05. 21 vectors produced by pass 6 Test12= 2.01D-14 3.03D-09 XBig12= 4.09D-10 2.25D-06. 3 vectors produced by pass 7 Test12= 2.01D-14 3.03D-09 XBig12= 9.12D-13 1.00D-07. 2 vectors produced by pass 8 Test12= 2.01D-14 3.03D-09 XBig12= 1.79D-15 4.84D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 224 with 33 vectors. Isotropic polarizability for W= 0.000000 103.93 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A") (A') Virtual (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A') (A") (A") (A') (A") (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -18.86792 -10.03565 -10.03529 -10.00690 -10.00689 Alpha occ. eigenvalues -- -10.00177 -9.98419 -9.98418 -0.78903 -0.67622 Alpha occ. eigenvalues -- -0.59471 -0.57264 -0.50639 -0.43398 -0.40367 Alpha occ. eigenvalues -- -0.32043 -0.30446 -0.28371 -0.28010 -0.24795 Alpha occ. eigenvalues -- -0.24635 -0.22323 -0.20325 -0.18550 -0.17358 Alpha occ. eigenvalues -- -0.13465 -0.08702 -0.04102 -0.00843 Alpha virt. eigenvalues -- 0.10884 0.13254 0.13400 0.14414 0.15048 Alpha virt. eigenvalues -- 0.16127 0.16689 0.17824 0.19004 0.19166 Alpha virt. eigenvalues -- 0.19681 0.20797 0.21131 0.21804 0.24396 Alpha virt. eigenvalues -- 0.24803 0.25032 0.25773 0.26837 0.27692 Alpha virt. eigenvalues -- 0.28570 0.28685 0.29319 0.29572 0.30375 Alpha virt. eigenvalues -- 0.31258 0.32495 0.32834 0.33795 0.34061 Alpha virt. eigenvalues -- 0.34447 0.35335 0.35553 0.37271 0.37286 Alpha virt. eigenvalues -- 0.37590 0.38137 0.39256 0.42927 0.43445 Alpha virt. eigenvalues -- 0.44768 0.46049 0.48093 0.48137 0.50237 Alpha virt. eigenvalues -- 0.51024 0.53369 0.55435 0.58031 0.58427 Alpha virt. eigenvalues -- 0.61772 0.64902 0.66229 0.67122 0.67266 Alpha virt. eigenvalues -- 0.68041 0.68816 0.69670 0.70327 0.73444 Alpha virt. eigenvalues -- 0.74315 0.74408 0.75404 0.76650 0.77316 Alpha virt. eigenvalues -- 0.77523 0.79326 0.80160 0.80990 0.82478 Alpha virt. eigenvalues -- 0.83861 0.85063 0.86549 0.87015 0.89492 Alpha virt. eigenvalues -- 0.90676 0.93799 0.94255 0.94290 0.95801 Alpha virt. eigenvalues -- 0.97266 0.98423 0.99239 1.01481 1.01980 Alpha virt. eigenvalues -- 1.02819 1.05008 1.05072 1.08167 1.12920 Alpha virt. eigenvalues -- 1.15966 1.18458 1.19788 1.24874 1.25301 Alpha virt. eigenvalues -- 1.29117 1.30027 1.32926 1.34162 1.36718 Alpha virt. eigenvalues -- 1.38416 1.39913 1.41508 1.42064 1.43063 Alpha virt. eigenvalues -- 1.43753 1.47267 1.50563 1.51631 1.52028 Alpha virt. eigenvalues -- 1.53881 1.55013 1.55186 1.61919 1.65107 Alpha virt. eigenvalues -- 1.68805 1.70096 1.72764 1.78200 1.82282 Alpha virt. eigenvalues -- 1.83816 1.85624 1.88166 1.92900 1.94581 Alpha virt. eigenvalues -- 1.95995 1.96503 1.98040 2.03391 2.06669 Alpha virt. eigenvalues -- 2.11293 2.14328 2.16590 2.22414 2.30635 Alpha virt. eigenvalues -- 2.34636 2.36154 2.39654 2.44794 2.47800 Alpha virt. eigenvalues -- 2.50360 2.52107 2.55058 2.64810 2.67215 Alpha virt. eigenvalues -- 2.76548 2.80008 2.82361 2.83938 2.84242 Alpha virt. eigenvalues -- 2.85094 2.91034 2.91086 2.92604 2.92692 Alpha virt. eigenvalues -- 2.95941 3.03508 3.04839 3.06262 3.06331 Alpha virt. eigenvalues -- 3.12834 3.21265 3.22993 3.26659 3.27108 Alpha virt. eigenvalues -- 3.29329 3.31916 3.32848 3.38598 3.40816 Alpha virt. eigenvalues -- 3.42923 3.48342 3.49876 3.52138 3.53002 Alpha virt. eigenvalues -- 3.53513 3.54427 3.60120 3.60730 3.61925 Alpha virt. eigenvalues -- 3.63831 3.67541 3.67765 3.72582 3.74045 Alpha virt. eigenvalues -- 3.74124 3.75865 3.79929 3.81069 3.82370 Alpha virt. eigenvalues -- 3.83430 3.87391 3.89579 3.92100 3.93748 Alpha virt. eigenvalues -- 3.95299 3.99534 4.01725 4.08109 4.10697 Alpha virt. eigenvalues -- 4.13209 4.23639 4.25060 4.26043 4.32250 Alpha virt. eigenvalues -- 4.38953 4.42726 4.60116 4.69813 4.83479 Alpha virt. eigenvalues -- 4.92008 5.00904 5.30153 5.34249 5.62247 Alpha virt. eigenvalues -- 6.20464 7.04955 7.11045 7.26942 7.48865 Alpha virt. eigenvalues -- 7.50423 23.84527 24.08168 24.18931 24.22215 Alpha virt. eigenvalues -- 24.26391 24.31410 24.36720 50.28670 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.651993 -0.037645 -0.208278 0.088318 -0.101324 0.088318 2 C -0.037645 5.548285 -0.079165 0.353482 -0.598132 0.353482 3 C -0.208278 -0.079165 6.780707 -1.087316 0.539740 0.053326 4 C 0.088318 0.353482 -1.087316 9.217966 -0.422427 -2.482002 5 C -0.101324 -0.598132 0.539740 -0.422427 5.972620 -0.422427 6 C 0.088318 0.353482 0.053326 -2.482002 -0.422427 9.217966 7 C -0.208278 -0.079165 0.301747 0.053326 0.539740 -1.087316 8 H 0.007210 -0.078365 0.050962 -0.043326 -0.014045 0.043182 9 H 0.002016 0.015098 -0.027435 0.094328 0.021969 0.355167 10 O 0.001827 0.015826 -0.050375 -0.244818 0.685231 -0.244818 11 H 0.002016 0.015098 -0.137569 0.355167 0.021969 0.094328 12 H 0.007210 -0.078365 0.334689 0.043182 -0.014045 -0.043326 13 H 0.495778 -0.116776 -0.039448 0.006282 -0.002821 0.004453 14 H 0.298765 -0.020513 0.028510 -0.006000 0.006063 -0.006000 15 H 0.495778 -0.116776 0.012804 0.004453 -0.002821 0.006282 7 8 9 10 11 12 1 C -0.208278 0.007210 0.002016 0.001827 0.002016 0.007210 2 C -0.079165 -0.078365 0.015098 0.015826 0.015098 -0.078365 3 C 0.301747 0.050962 -0.027435 -0.050375 -0.137569 0.334689 4 C 0.053326 -0.043326 0.094328 -0.244818 0.355167 0.043182 5 C 0.539740 -0.014045 0.021969 0.685231 0.021969 -0.014045 6 C -1.087316 0.043182 0.355167 -0.244818 0.094328 -0.043326 7 C 6.780707 0.334689 -0.137569 -0.050375 -0.027435 0.050962 8 H 0.334689 0.680602 -0.011085 -0.000929 0.000171 -0.000856 9 H -0.137569 -0.011085 0.644828 0.005735 -0.000731 0.000171 10 O -0.050375 -0.000929 0.005735 8.579847 0.005735 -0.000929 11 H -0.027435 0.000171 -0.000731 0.005735 0.644828 -0.011085 12 H 0.050962 -0.000856 0.000171 -0.000929 -0.011085 0.680602 13 H 0.012804 0.003877 -0.000057 -0.000005 0.000025 -0.000132 14 H 0.028510 0.000945 0.000007 -0.000035 0.000007 0.000945 15 H -0.039448 -0.000132 0.000025 -0.000005 -0.000057 0.003877 13 14 15 1 C 0.495778 0.298765 0.495778 2 C -0.116776 -0.020513 -0.116776 3 C -0.039448 0.028510 0.012804 4 C 0.006282 -0.006000 0.004453 5 C -0.002821 0.006063 -0.002821 6 C 0.004453 -0.006000 0.006282 7 C 0.012804 0.028510 -0.039448 8 H 0.003877 0.000945 -0.000132 9 H -0.000057 0.000007 0.000025 10 O -0.000005 -0.000035 -0.000005 11 H 0.000025 0.000007 -0.000057 12 H -0.000132 0.000945 0.003877 13 H 0.626681 -0.052004 -0.028001 14 H -0.052004 0.682434 -0.052004 15 H -0.028001 -0.052004 0.626681 Mulliken charges: 1 1 C -0.583707 2 C 0.903631 3 C -0.472900 4 C 0.069383 5 C -0.209291 6 C 0.069383 7 C -0.472900 8 H 0.027099 9 H 0.037531 10 O -0.701911 11 H 0.037531 12 H 0.027099 13 H 0.089342 14 H 0.090368 15 H 0.089342 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.314655 2 C 0.903631 3 C -0.445801 4 C 0.106914 5 C -0.209291 6 C 0.106914 7 C -0.445801 10 O -0.701911 APT charges: 1 1 C 0.271956 2 C -0.374468 3 C 0.174910 4 C -0.283499 5 C 0.785373 6 C -0.283499 7 C 0.174910 8 H -0.033862 9 H -0.018119 10 O -1.093389 11 H -0.018119 12 H -0.033862 13 H -0.067027 14 H -0.134277 15 H -0.067027 Sum of APT charges = -1.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.003624 2 C -0.374468 3 C 0.141048 4 C -0.301618 5 C 0.785373 6 C -0.301618 7 C 0.141048 10 O -1.093389 Electronic spatial extent (au): = 1015.6983 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0268 Y= 6.6889 Z= 0.0000 Tot= 6.6890 Quadrupole moment (field-independent basis, Debye-Ang): XX= -54.9299 YY= -81.4003 ZZ= -53.3125 XY= 0.1538 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2843 YY= -18.1861 ZZ= 9.9017 XY= 0.1538 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.5585 YYY= 60.0772 ZZZ= 0.0000 XYY= 0.5761 XXY= -1.6695 XXZ= -0.0000 XZZ= 0.5023 YZZ= -0.2744 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -79.7685 YYYY= -1357.0065 ZZZZ= -356.9410 XXXY= 2.9292 XXXZ= 0.0000 YYYX= 8.0623 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -192.2527 XXZZ= -81.6205 YYZZ= -236.7525 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.7054 N-N= 3.299020951407D+02 E-N=-1.477273379438D+03 KE= 3.448769732417D+02 Symmetry A' KE= 2.580400329578D+02 Symmetry A" KE= 8.683694028388D+01 Exact polarizability: 64.770 -1.260 141.489 -0.000 -0.000 105.533 Approx polarizability: 97.621 -1.397 218.354 -0.000 -0.000 166.464 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 --- -9.9840 -4.7831 -2.9752 -0.0006 -0.0005 0.0005 Low frequencies --- 41.7260 124.4228 269.6119 Diagonal vibrational polarizability: 7.5704705 14.3494533 4.6245453 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A" A' A' Frequencies -- 41.6867 124.4227 269.6119 Red. masses -- 1.0342 4.6177 4.1419 Frc consts -- 0.0011 0.0421 0.1774 IR Inten -- 0.1628 0.5802 5.2851 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 0.00 0.29 0.01 -0.00 -0.12 -0.02 0.00 2 6 -0.00 0.00 -0.00 -0.08 -0.00 0.00 0.33 -0.00 -0.00 3 6 -0.02 -0.00 0.00 -0.16 -0.00 -0.00 0.12 0.00 0.00 4 6 -0.02 0.00 -0.00 -0.17 -0.00 -0.00 -0.21 0.00 0.00 5 6 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.10 0.01 -0.00 6 6 0.02 -0.00 -0.00 -0.17 -0.00 0.00 -0.21 0.00 -0.00 7 6 0.02 0.00 0.00 -0.16 -0.00 0.00 0.12 0.00 -0.00 8 1 0.04 0.00 0.00 -0.16 -0.00 -0.00 0.10 0.01 -0.00 9 1 0.04 0.00 -0.00 -0.19 -0.00 -0.00 -0.34 -0.00 -0.00 10 8 0.00 -0.00 0.00 0.31 -0.00 -0.00 0.14 0.01 0.00 11 1 -0.04 -0.00 -0.00 -0.19 -0.00 0.00 -0.34 -0.00 0.00 12 1 -0.04 -0.00 0.00 -0.16 -0.00 0.00 0.10 0.01 0.00 13 1 -0.50 -0.04 -0.29 0.40 -0.12 0.00 -0.29 0.16 -0.01 14 1 0.00 0.00 0.57 0.39 0.29 -0.00 -0.28 -0.42 0.00 15 1 0.50 0.04 -0.29 0.40 -0.12 -0.00 -0.29 0.16 0.01 4 5 6 A" A" A" Frequencies -- 306.6136 429.4644 458.6234 Red. masses -- 2.9415 3.2437 4.6576 Frc consts -- 0.1629 0.3525 0.5772 IR Inten -- 0.0113 0.0045 0.8182 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.26 0.00 0.00 0.01 -0.00 -0.00 -0.05 2 6 -0.00 0.00 -0.14 -0.00 0.00 0.00 -0.00 -0.00 0.13 3 6 0.00 0.02 -0.14 -0.22 -0.01 -0.00 0.03 -0.08 0.09 4 6 -0.01 0.05 -0.06 0.23 -0.00 -0.02 -0.03 -0.04 -0.21 5 6 0.00 -0.00 -0.01 0.00 -0.00 -0.02 -0.00 0.00 -0.20 6 6 0.01 -0.05 -0.06 -0.23 0.00 -0.02 0.03 0.04 -0.21 7 6 -0.00 -0.02 -0.14 0.22 0.01 -0.00 -0.03 0.08 0.09 8 1 -0.01 -0.07 -0.17 0.50 0.02 0.01 -0.07 0.25 0.18 9 1 0.02 -0.09 -0.04 -0.39 0.02 -0.03 0.05 0.27 -0.34 10 8 0.00 0.00 0.16 -0.00 -0.00 0.04 0.00 0.00 0.33 11 1 -0.02 0.09 -0.04 0.39 -0.02 -0.03 -0.05 -0.27 -0.34 12 1 0.01 0.07 -0.17 -0.50 -0.02 0.01 0.07 -0.25 0.18 13 1 -0.00 0.33 0.42 -0.00 -0.02 0.00 0.02 -0.18 -0.13 14 1 0.00 0.00 0.42 -0.00 0.00 -0.00 0.00 -0.00 -0.17 15 1 0.00 -0.33 0.42 0.00 0.02 0.00 -0.02 0.18 -0.13 7 8 9 A' A' A" Frequencies -- 466.2815 496.6374 645.4717 Red. masses -- 6.6060 2.0979 6.9385 Frc consts -- 0.8462 0.3049 1.7032 IR Inten -- 11.0180 19.0903 0.3682 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.39 -0.00 0.02 -0.00 0.00 -0.00 -0.00 0.05 2 6 0.01 0.26 0.00 0.17 0.00 0.00 -0.00 -0.00 0.08 3 6 0.01 0.03 -0.12 -0.10 0.00 -0.00 -0.00 0.30 0.21 4 6 -0.01 -0.04 -0.13 0.04 0.00 -0.00 0.00 0.30 -0.15 5 6 -0.00 -0.28 -0.00 0.20 -0.00 -0.00 0.00 0.00 -0.13 6 6 -0.01 -0.04 0.13 0.04 0.00 0.00 -0.00 -0.30 -0.15 7 6 0.01 0.03 0.12 -0.10 0.00 0.00 0.00 -0.30 0.21 8 1 0.01 -0.15 0.02 -0.52 -0.00 -0.00 -0.00 -0.26 0.23 9 1 -0.02 0.14 0.02 -0.41 0.00 -0.01 -0.01 -0.20 -0.20 10 8 0.00 -0.32 0.00 -0.07 -0.00 0.00 -0.00 -0.00 -0.12 11 1 -0.02 0.14 -0.02 -0.41 0.00 0.01 0.01 0.20 -0.20 12 1 0.01 -0.15 -0.02 -0.52 -0.00 0.00 0.00 0.26 0.23 13 1 -0.03 0.40 0.00 -0.03 0.06 0.00 0.01 0.11 0.11 14 1 -0.02 0.35 -0.00 -0.03 -0.13 -0.00 0.00 0.00 0.11 15 1 -0.03 0.40 -0.00 -0.03 0.06 -0.00 -0.01 -0.11 0.11 10 11 12 A' A' A" Frequencies -- 698.1228 750.0073 785.8998 Red. masses -- 2.5324 4.2696 1.2443 Frc consts -- 0.7272 1.4150 0.4528 IR Inten -- 5.2525 18.2480 0.1489 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.01 0.31 -0.00 -0.00 0.00 0.00 2 6 0.21 0.01 0.00 0.03 -0.00 0.00 -0.00 -0.00 0.00 3 6 -0.16 0.01 -0.00 -0.01 -0.16 0.06 0.07 0.00 -0.00 4 6 0.07 0.01 -0.01 0.01 -0.16 0.11 0.07 0.00 -0.00 5 6 -0.18 -0.01 -0.00 -0.02 0.11 -0.00 -0.00 0.00 0.00 6 6 0.07 0.01 0.01 0.01 -0.16 -0.11 -0.07 -0.00 -0.00 7 6 -0.16 0.01 0.00 -0.01 -0.16 -0.06 -0.07 -0.00 -0.00 8 1 -0.05 0.00 0.00 -0.02 -0.21 -0.09 0.40 0.00 0.00 9 1 0.62 0.02 0.01 0.04 -0.37 0.01 0.57 -0.00 0.01 10 8 0.03 -0.01 0.00 0.01 0.18 -0.00 -0.00 -0.00 -0.00 11 1 0.62 0.02 -0.01 0.04 -0.37 -0.01 -0.57 0.00 0.01 12 1 -0.05 0.00 -0.00 -0.02 -0.21 0.09 -0.40 -0.00 0.00 13 1 -0.06 0.08 -0.01 -0.01 0.34 0.01 -0.00 0.00 -0.00 14 1 -0.05 -0.23 0.00 -0.01 0.33 0.00 0.00 0.00 -0.01 15 1 -0.06 0.08 0.01 -0.01 0.34 -0.01 0.00 -0.00 -0.00 13 14 15 A' A' A' Frequencies -- 828.9501 830.3429 909.2523 Red. masses -- 3.7396 3.2599 1.2468 Frc consts -- 1.5140 1.3243 0.6073 IR Inten -- 24.8266 33.3413 0.1551 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.04 0.00 0.01 -0.03 -0.00 0.02 0.00 -0.00 2 6 0.03 -0.03 -0.00 0.03 0.03 -0.00 0.01 0.00 0.00 3 6 -0.04 0.08 0.15 -0.04 -0.07 -0.12 -0.08 0.00 0.00 4 6 -0.11 0.01 0.19 -0.12 -0.01 -0.15 0.06 -0.00 0.00 5 6 0.22 -0.08 -0.00 0.25 0.06 -0.00 -0.02 0.00 0.00 6 6 -0.11 0.01 -0.19 -0.12 -0.01 0.15 0.06 -0.00 -0.00 7 6 -0.04 0.08 -0.15 -0.04 -0.07 0.12 -0.08 0.00 -0.00 8 1 0.34 0.24 -0.06 0.39 -0.20 0.05 0.57 -0.00 -0.00 9 1 0.39 0.01 -0.20 0.41 -0.02 0.16 -0.39 -0.00 -0.00 10 8 -0.06 -0.13 -0.00 -0.07 0.11 -0.00 0.01 -0.00 0.00 11 1 0.39 0.01 0.20 0.41 -0.02 -0.16 -0.39 -0.00 0.00 12 1 0.34 0.24 0.06 0.39 -0.20 -0.05 0.57 -0.00 0.00 13 1 -0.04 0.10 -0.00 -0.04 0.01 -0.01 -0.06 0.07 -0.01 14 1 -0.02 -0.05 -0.00 -0.03 -0.13 -0.00 -0.03 -0.14 0.00 15 1 -0.04 0.10 0.00 -0.04 0.01 0.01 -0.06 0.07 0.01 16 17 18 A" A" A' Frequencies -- 925.5574 985.8620 995.8829 Red. masses -- 1.3147 1.4524 2.7986 Frc consts -- 0.6636 0.8317 1.6353 IR Inten -- 0.0084 0.2346 15.0522 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 0.00 -0.00 -0.14 0.01 0.02 -0.00 2 6 -0.00 0.00 0.00 -0.00 0.00 -0.07 -0.01 -0.04 -0.00 3 6 0.09 0.00 -0.00 -0.00 -0.00 0.06 0.00 0.05 0.22 4 6 -0.07 -0.00 -0.00 0.00 -0.04 0.03 -0.00 0.02 -0.17 5 6 -0.00 -0.00 0.00 -0.00 0.00 -0.05 0.00 0.02 -0.00 6 6 0.07 0.00 -0.00 -0.00 0.04 0.03 -0.00 0.02 0.17 7 6 -0.09 -0.00 -0.00 0.00 0.00 0.06 0.00 0.05 -0.22 8 1 0.56 -0.00 0.00 0.02 -0.02 0.06 -0.02 -0.13 -0.31 9 1 -0.42 0.00 -0.01 -0.00 0.19 -0.05 0.01 -0.38 0.39 10 8 0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.04 0.00 11 1 0.42 -0.00 -0.01 0.00 -0.19 -0.05 0.01 -0.38 -0.39 12 1 -0.56 0.00 0.00 -0.02 0.02 0.06 -0.02 -0.13 0.31 13 1 -0.00 -0.00 -0.00 0.02 0.61 0.16 -0.02 0.06 0.00 14 1 0.00 0.00 -0.01 0.00 -0.00 0.29 -0.01 -0.04 0.00 15 1 0.00 0.00 -0.00 -0.02 -0.61 0.16 -0.02 0.06 -0.00 19 20 21 A' A" A' Frequencies -- 1049.9813 1109.9096 1173.0269 Red. masses -- 1.4024 1.2802 1.1366 Frc consts -- 0.9109 0.9292 0.9214 IR Inten -- 17.4912 14.6844 34.4917 Atom AN X Y Z X Y Z X Y Z 1 6 -0.15 -0.01 -0.00 0.00 0.00 -0.05 -0.00 0.01 -0.00 2 6 0.11 0.01 -0.00 -0.00 -0.00 0.05 0.00 -0.01 0.00 3 6 -0.02 0.00 0.01 -0.00 -0.05 -0.02 -0.00 0.04 -0.05 4 6 0.00 0.00 -0.01 -0.00 0.04 -0.05 0.00 -0.04 -0.00 5 6 0.01 -0.00 0.00 0.00 -0.00 0.07 0.00 0.02 0.00 6 6 0.00 0.00 0.01 0.00 -0.04 -0.05 0.00 -0.04 0.00 7 6 -0.02 0.00 -0.01 0.00 0.05 -0.02 -0.00 0.04 0.05 8 1 0.12 -0.02 -0.02 0.00 0.44 0.20 0.00 0.45 0.28 9 1 -0.02 -0.01 0.02 -0.00 -0.43 0.17 -0.00 -0.41 0.21 10 8 -0.00 -0.00 -0.00 -0.00 0.00 -0.01 -0.00 -0.02 0.00 11 1 -0.02 -0.01 -0.02 0.00 0.43 0.17 -0.00 -0.41 -0.21 12 1 0.12 -0.02 0.02 -0.00 -0.44 0.20 0.00 0.45 -0.28 13 1 0.27 -0.35 0.07 0.01 0.18 0.04 0.01 -0.01 0.00 14 1 0.14 0.72 0.00 -0.00 -0.00 0.10 -0.00 0.01 0.00 15 1 0.27 -0.35 -0.07 -0.01 -0.18 0.04 0.01 -0.01 -0.00 22 23 24 A' A" A" Frequencies -- 1220.2204 1241.1424 1320.2803 Red. masses -- 3.1024 3.3639 1.6244 Frc consts -- 2.7216 3.0531 1.6683 IR Inten -- 5.4586 8.3694 18.3026 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.15 0.00 0.00 -0.00 -0.03 -0.00 0.00 -0.05 2 6 -0.01 0.37 -0.00 -0.00 0.00 0.12 -0.00 -0.00 0.18 3 6 0.00 0.05 -0.01 -0.00 0.10 -0.06 -0.00 0.01 -0.02 4 6 0.00 -0.08 0.08 0.00 -0.06 -0.12 0.00 -0.08 -0.06 5 6 0.00 -0.00 -0.00 0.00 -0.00 0.36 0.00 0.00 -0.01 6 6 0.00 -0.08 -0.08 -0.00 0.06 -0.12 -0.00 0.08 -0.06 7 6 0.00 0.05 0.01 0.00 -0.10 -0.06 0.00 -0.01 -0.02 8 1 -0.01 -0.34 -0.23 -0.01 0.11 0.05 0.00 -0.47 -0.27 9 1 -0.00 -0.38 0.07 0.00 0.48 -0.36 -0.00 -0.34 0.18 10 8 0.00 0.01 0.00 -0.00 0.00 -0.03 -0.00 -0.00 0.01 11 1 -0.00 -0.38 -0.07 -0.00 -0.48 -0.36 0.00 0.34 0.18 12 1 -0.01 -0.34 0.23 0.01 -0.11 0.05 -0.00 0.47 -0.27 13 1 -0.02 -0.23 -0.05 0.00 0.11 0.03 0.04 0.12 0.04 14 1 -0.03 -0.24 -0.00 -0.00 -0.00 0.08 -0.00 -0.00 0.14 15 1 -0.02 -0.23 0.05 -0.00 -0.11 0.03 -0.04 -0.12 0.04 25 26 27 A' A' A" Frequencies -- 1397.6591 1403.3997 1443.6320 Red. masses -- 1.3968 2.5434 3.2956 Frc consts -- 1.6076 2.9514 4.0466 IR Inten -- 62.0597 83.7522 18.7823 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.15 0.00 -0.00 0.05 -0.00 0.00 0.00 -0.06 2 6 0.00 -0.05 -0.00 -0.00 0.06 0.00 0.00 -0.00 0.10 3 6 0.00 -0.01 -0.02 0.00 0.04 0.08 0.00 -0.21 -0.01 4 6 0.00 0.04 0.02 -0.00 -0.14 -0.08 0.00 0.22 0.01 5 6 0.00 0.06 -0.00 0.00 -0.17 -0.00 0.00 0.00 0.07 6 6 0.00 0.04 -0.02 -0.00 -0.14 0.08 -0.00 -0.22 0.01 7 6 0.00 -0.01 0.02 0.00 0.04 -0.08 -0.00 0.21 -0.01 8 1 0.00 -0.10 -0.03 -0.00 0.35 0.08 0.01 -0.30 -0.31 9 1 -0.00 -0.06 0.04 -0.00 0.34 -0.20 0.00 0.25 -0.27 10 8 -0.00 -0.05 0.00 -0.00 0.16 -0.00 -0.00 -0.00 -0.03 11 1 -0.00 -0.06 -0.04 -0.00 0.34 0.20 -0.00 -0.25 -0.27 12 1 0.00 -0.10 0.03 -0.00 0.35 -0.08 -0.01 0.30 -0.31 13 1 0.14 -0.51 -0.20 0.08 -0.28 -0.10 0.16 -0.00 0.04 14 1 -0.22 -0.50 -0.00 -0.11 -0.29 0.00 0.00 0.00 0.31 15 1 0.14 -0.51 0.20 0.08 -0.28 0.10 -0.16 0.00 0.04 28 29 30 A' A" A" Frequencies -- 1478.5668 1491.9478 1533.6901 Red. masses -- 1.0480 1.2466 3.1633 Frc consts -- 1.3499 1.6348 4.3840 IR Inten -- 8.0877 0.7798 32.5045 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 -0.01 0.00 -0.00 -0.00 -0.06 -0.00 -0.00 0.00 2 6 -0.01 0.00 -0.00 -0.00 0.00 0.04 -0.00 0.00 0.28 3 6 0.00 0.01 -0.00 0.00 0.05 -0.05 -0.00 0.06 -0.16 4 6 -0.00 -0.00 0.00 0.00 -0.01 0.04 0.00 0.06 0.12 5 6 -0.00 0.00 0.00 0.00 0.00 -0.06 -0.00 0.00 -0.16 6 6 -0.00 -0.00 -0.00 -0.00 0.01 0.04 -0.00 -0.06 0.12 7 6 0.00 0.01 0.00 -0.00 -0.05 -0.05 0.00 -0.06 -0.16 8 1 0.00 -0.02 -0.01 0.00 0.14 0.06 -0.01 0.24 0.01 9 1 0.00 -0.00 -0.00 0.00 0.06 0.01 0.00 0.23 -0.05 10 8 0.00 0.00 -0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 11 1 0.00 -0.00 0.00 -0.00 -0.06 0.01 -0.00 -0.23 -0.05 12 1 0.00 -0.02 0.01 -0.00 -0.14 0.06 0.01 -0.24 0.01 13 1 0.49 0.19 0.39 0.38 -0.26 0.06 -0.28 0.33 -0.02 14 1 -0.15 -0.36 -0.00 -0.00 -0.00 0.70 0.00 -0.00 -0.45 15 1 0.49 0.19 -0.39 -0.38 0.26 0.06 0.28 -0.33 -0.02 31 32 33 A' A' A' Frequencies -- 1543.9819 1624.8685 2938.5917 Red. masses -- 4.0137 5.5191 1.0628 Frc consts -- 5.6374 8.5853 5.4071 IR Inten -- 407.4145 262.9928 189.2385 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.00 0.02 0.00 -0.06 0.03 0.00 2 6 -0.00 0.18 -0.00 0.01 -0.21 -0.00 0.00 0.00 -0.00 3 6 0.00 -0.11 0.09 -0.00 0.29 -0.10 -0.00 -0.00 -0.00 4 6 -0.00 -0.08 -0.06 -0.00 -0.25 -0.02 -0.00 0.00 0.00 5 6 -0.00 0.37 0.00 -0.00 0.22 -0.00 0.00 -0.00 0.00 6 6 -0.00 -0.08 0.06 -0.00 -0.25 0.02 -0.00 0.00 -0.00 7 6 0.00 -0.11 -0.09 -0.00 0.29 0.10 -0.00 -0.00 0.00 8 1 -0.00 0.38 0.18 0.01 -0.37 -0.26 -0.00 0.01 -0.01 9 1 0.00 0.40 -0.18 0.00 0.16 -0.22 0.00 -0.00 -0.00 10 8 0.00 -0.18 -0.00 0.00 -0.06 0.00 -0.00 0.00 0.00 11 1 0.00 0.40 0.18 0.00 0.16 0.22 0.00 -0.00 0.00 12 1 -0.00 0.38 -0.18 0.01 -0.37 0.26 -0.00 0.01 0.01 13 1 0.01 -0.02 0.01 -0.04 0.06 0.00 -0.09 -0.05 0.12 14 1 -0.00 -0.04 0.00 0.06 0.15 0.00 0.92 -0.32 -0.00 15 1 0.01 -0.02 -0.01 -0.04 0.06 -0.00 -0.09 -0.05 -0.12 34 35 36 A' A" A" Frequencies -- 2999.7416 3035.9875 3076.5743 Red. masses -- 1.0688 1.1000 1.0865 Frc consts -- 5.6667 5.9737 6.0590 IR Inten -- 83.0746 37.0098 74.6401 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 0.04 -0.00 -0.00 0.00 -0.09 -0.00 0.00 -0.01 2 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 3 6 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.03 -0.05 4 6 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 -0.00 0.01 5 6 -0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 6 6 -0.00 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.01 7 6 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.03 -0.05 8 1 0.00 0.02 -0.03 0.00 0.03 -0.05 -0.00 -0.34 0.60 9 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.07 -0.13 10 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 11 1 0.00 0.00 -0.00 -0.00 -0.01 0.01 -0.00 0.07 -0.13 12 1 0.00 0.02 0.03 -0.00 -0.03 -0.05 0.00 0.34 0.60 13 1 -0.30 -0.25 0.57 -0.33 -0.26 0.56 -0.03 -0.02 0.04 14 1 -0.17 0.07 0.00 0.00 -0.00 -0.03 0.00 -0.00 -0.00 15 1 -0.30 -0.25 -0.57 0.33 0.26 0.56 0.03 0.02 0.04 37 38 39 A' A" A' Frequencies -- 3080.1420 3131.9454 3135.6770 Red. masses -- 1.0853 1.0906 1.0901 Frc consts -- 6.0664 6.3032 6.3151 IR Inten -- 70.5703 96.3892 14.7977 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 3 6 0.00 0.03 0.05 -0.00 -0.01 -0.01 0.00 0.01 0.01 4 6 -0.00 0.01 -0.01 -0.00 0.03 -0.05 0.00 -0.03 0.05 5 6 -0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 0.00 6 6 -0.00 0.01 0.01 0.00 -0.03 -0.05 0.00 -0.03 -0.05 7 6 0.00 0.03 -0.05 0.00 0.01 -0.01 0.00 0.01 -0.01 8 1 -0.00 -0.33 0.60 -0.00 -0.07 0.12 -0.00 -0.09 0.15 9 1 0.00 -0.09 -0.16 -0.01 0.34 0.60 -0.01 0.33 0.59 10 8 0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 11 1 0.00 -0.09 0.16 0.01 -0.34 0.60 -0.01 0.33 -0.59 12 1 -0.00 -0.33 -0.60 0.00 0.07 0.12 -0.00 -0.09 -0.15 13 1 -0.02 -0.02 0.03 -0.00 -0.00 0.00 -0.00 -0.00 0.01 14 1 0.01 -0.01 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 15 1 -0.02 -0.02 -0.03 0.00 0.00 0.00 -0.00 -0.00 -0.01 ------------------- - 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 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 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 8 and mass 15.99491 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Molecular mass: 107.04969 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 323.540379 1217.778721 1529.985252 X -0.007500 0.000000 0.999972 Y 0.999972 0.000000 0.007500 Z 0.000000 1.000000 0.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.26771 0.07112 0.05661 Rotational constants (GHZ): 5.57810 1.48199 1.17958 Zero-point vibrational energy 307318.6 (Joules/Mol) 73.45091 (Kcal/Mol) Warning -- explicit consideration of 8 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 59.98 179.02 387.91 441.15 617.90 (Kelvin) 659.86 670.88 714.55 928.69 1004.44 1079.09 1130.73 1192.67 1194.68 1308.21 1331.67 1418.44 1432.85 1510.69 1596.91 1687.72 1755.62 1785.73 1899.59 2010.92 2019.18 2077.06 2127.33 2146.58 2206.64 2221.45 2337.82 4227.98 4315.96 4368.11 4426.50 4431.64 4506.17 4511.54 Zero-point correction= 0.117051 (Hartree/Particle) Thermal correction to Energy= 0.124213 Thermal correction to Enthalpy= 0.125157 Thermal correction to Gibbs Free Energy= 0.085052 Sum of electronic and zero-point Energies= -346.210191 Sum of electronic and thermal Energies= -346.203030 Sum of electronic and thermal Enthalpies= -346.202086 Sum of electronic and thermal Free Energies= -346.242191 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 77.945 26.677 84.408 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.921 Rotational 0.889 2.981 27.891 Vibrational 76.167 20.715 16.596 Vibration 1 0.594 1.981 5.177 Vibration 2 0.610 1.929 3.030 Vibration 3 0.674 1.729 1.599 Vibration 4 0.697 1.661 1.381 Vibration 5 0.791 1.406 0.860 Vibration 6 0.817 1.342 0.770 Vibration 7 0.824 1.325 0.748 Vibration 8 0.852 1.257 0.667 Q Log10(Q) Ln(Q) Total Bot 0.756814D-39 -39.121011 -90.079456 Total V=0 0.523457D+15 14.718881 33.891476 Vib (Bot) 0.625489D-52 -52.203781 -120.203647 Vib (Bot) 1 0.496263D+01 0.695712 1.601935 Vib (Bot) 2 0.164073D+01 0.215038 0.495143 Vib (Bot) 3 0.716955D+00 -0.144508 -0.332743 Vib (Bot) 4 0.617920D+00 -0.209068 -0.481396 Vib (Bot) 5 0.405881D+00 -0.391602 -0.901696 Vib (Bot) 6 0.371288D+00 -0.430289 -0.990778 Vib (Bot) 7 0.362874D+00 -0.440244 -1.013700 Vib (Bot) 8 0.331918D+00 -0.478970 -1.102869 Vib (V=0) 0.432625D+02 1.636111 3.767286 Vib (V=0) 1 0.548775D+01 0.739394 1.702518 Vib (V=0) 2 0.221523D+01 0.345418 0.795355 Vib (V=0) 3 0.137408D+01 0.138013 0.317788 Vib (V=0) 4 0.129487D+01 0.112228 0.258414 Vib (V=0) 5 0.114400D+01 0.058427 0.134533 Vib (V=0) 6 0.112278D+01 0.050295 0.115808 Vib (V=0) 7 0.111780D+01 0.048364 0.111363 Vib (V=0) 8 0.110014D+01 0.041448 0.095438 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.435343D+08 7.638832 17.589061 Rotational 0.277931D+06 5.443938 12.535130 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000456 0.000022248 0.000006087 2 6 0.000001018 0.000049685 -0.000015366 3 6 -0.000000107 -0.000070207 0.000000120 4 6 0.000008323 0.000047750 0.000005849 5 6 -0.000003070 -0.000149854 0.000013744 6 6 -0.000006361 0.000048051 0.000005849 7 6 -0.000002769 -0.000070152 0.000000120 8 1 0.000000860 0.000016587 -0.000001761 9 1 0.000007978 0.000016738 -0.000003337 10 8 0.000001284 0.000062681 -0.000008181 11 1 -0.000007286 0.000017051 -0.000003337 12 1 -0.000000180 0.000016609 -0.000001761 13 1 -0.000005528 -0.000001432 -0.000000238 14 1 -0.000000084 -0.000004097 0.000002447 15 1 0.000005464 -0.000001657 -0.000000238 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149854 RMS 0.000031927 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000035880 RMS 0.000013029 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 --- 0.00012 0.01026 0.01076 0.01575 0.01690 Eigenvalues --- 0.01959 0.01965 0.02653 0.02733 0.04415 Eigenvalues --- 0.05867 0.05924 0.10075 0.10676 0.11542 Eigenvalues --- 0.11602 0.12395 0.13260 0.14513 0.17177 Eigenvalues --- 0.18252 0.19051 0.20251 0.20974 0.29148 Eigenvalues --- 0.29916 0.30518 0.32068 0.32213 0.33436 Eigenvalues --- 0.33611 0.34032 0.34608 0.35084 0.37241 Eigenvalues --- 0.42065 0.42458 0.48477 0.61008 Angle between quadratic step and forces= 20.81 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00049833 RMS(Int)= 0.00000026 Iteration 2 RMS(Cart)= 0.00000028 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 2.20D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85215 -0.00001 0.00000 -0.00003 -0.00003 2.85212 R2 2.07088 0.00001 0.00000 0.00002 0.00002 2.07090 R3 2.08012 -0.00000 0.00000 -0.00002 -0.00002 2.08011 R4 2.07088 0.00001 0.00000 0.00002 0.00002 2.07090 R5 2.64917 0.00000 0.00000 0.00000 0.00000 2.64918 R6 2.64917 0.00000 0.00000 0.00000 0.00000 2.64918 R7 2.61893 0.00001 0.00000 0.00001 0.00001 2.61895 R8 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 R9 2.72529 0.00000 0.00000 0.00000 0.00000 2.72529 R10 2.05342 -0.00001 0.00000 -0.00002 -0.00002 2.05340 R11 2.72529 0.00000 0.00000 0.00000 0.00000 2.72529 R12 2.40026 -0.00001 0.00000 -0.00001 -0.00001 2.40025 R13 2.61893 0.00001 0.00000 0.00001 0.00001 2.61895 R14 2.05342 -0.00001 0.00000 -0.00002 -0.00002 2.05340 R15 2.06068 0.00000 0.00000 0.00000 0.00000 2.06068 A1 1.94609 -0.00000 0.00000 0.00002 0.00002 1.94611 A2 1.97423 -0.00000 0.00000 -0.00007 -0.00007 1.97416 A3 1.94609 -0.00000 0.00000 0.00002 0.00002 1.94611 A4 1.86044 0.00000 0.00000 0.00000 0.00000 1.86044 A5 1.87037 0.00000 0.00000 0.00002 0.00002 1.87039 A6 1.86044 0.00000 0.00000 0.00000 0.00000 1.86044 A7 2.12690 0.00000 0.00000 -0.00000 -0.00000 2.12689 A8 2.12690 0.00000 0.00000 -0.00000 -0.00000 2.12689 A9 2.02868 -0.00000 0.00000 -0.00001 -0.00001 2.02867 A10 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A11 2.07223 -0.00000 0.00000 -0.00001 -0.00001 2.07222 A12 2.07267 0.00000 0.00000 0.00001 0.00001 2.07268 A13 2.14061 0.00000 0.00000 -0.00000 -0.00000 2.14061 A14 2.09940 0.00000 0.00000 0.00001 0.00001 2.09942 A15 2.04315 -0.00000 0.00000 -0.00001 -0.00001 2.04314 A16 1.97992 -0.00000 0.00000 0.00000 0.00000 1.97992 A17 2.15162 0.00000 0.00000 0.00000 0.00000 2.15162 A18 2.15162 0.00000 0.00000 0.00000 0.00000 2.15162 A19 2.14061 0.00000 0.00000 -0.00000 -0.00000 2.14061 A20 2.04315 -0.00000 0.00000 -0.00001 -0.00001 2.04314 A21 2.09940 0.00000 0.00000 0.00001 0.00001 2.09942 A22 2.13827 0.00000 0.00000 0.00000 0.00000 2.13827 A23 2.07223 -0.00000 0.00000 -0.00001 -0.00001 2.07222 A24 2.07267 0.00000 0.00000 0.00001 0.00001 2.07268 D1 2.63690 0.00000 0.00000 0.00021 0.00021 2.63711 D2 -0.54697 -0.00000 0.00000 -0.00016 -0.00016 -0.54712 D3 -1.54966 0.00000 0.00000 0.00019 0.00019 -1.54947 D4 1.54966 -0.00000 0.00000 -0.00019 -0.00019 1.54947 D5 0.54697 0.00000 0.00000 0.00016 0.00016 0.54712 D6 -2.63690 -0.00000 0.00000 -0.00021 -0.00021 -2.63711 D7 3.09857 -0.00002 0.00000 -0.00095 -0.00095 3.09762 D8 -0.04702 0.00001 0.00000 0.00018 0.00018 -0.04684 D9 -0.00300 -0.00002 0.00000 -0.00060 -0.00060 -0.00360 D10 3.13460 0.00001 0.00000 0.00053 0.00053 3.13512 D11 -3.09857 0.00002 0.00000 0.00095 0.00095 -3.09762 D12 0.04702 -0.00001 0.00000 -0.00018 -0.00018 0.04684 D13 0.00300 0.00002 0.00000 0.00060 0.00060 0.00360 D14 -3.13460 -0.00001 0.00000 -0.00053 -0.00053 -3.13512 D15 -0.00197 0.00002 0.00000 0.00048 0.00048 -0.00149 D16 3.13179 0.00003 0.00000 0.00104 0.00104 3.13283 D17 -3.13956 -0.00001 0.00000 -0.00065 -0.00065 -3.14021 D18 -0.00580 -0.00000 0.00000 -0.00009 -0.00009 -0.00589 D19 0.00647 -0.00002 0.00000 -0.00029 -0.00029 0.00618 D20 3.13975 0.00004 0.00000 0.00106 0.00106 3.14081 D21 -3.12753 -0.00003 0.00000 -0.00083 -0.00083 -3.12836 D22 0.00576 0.00003 0.00000 0.00051 0.00051 0.00627 D23 -0.00647 0.00002 0.00000 0.00029 0.00029 -0.00618 D24 3.12753 0.00003 0.00000 0.00083 0.00083 3.12836 D25 -3.13975 -0.00004 0.00000 -0.00106 -0.00106 -3.14081 D26 -0.00576 -0.00003 0.00000 -0.00051 -0.00051 -0.00627 D27 0.00197 -0.00002 0.00000 -0.00048 -0.00048 0.00149 D28 3.13956 0.00001 0.00000 0.00065 0.00065 3.14021 D29 -3.13179 -0.00003 0.00000 -0.00104 -0.00104 -3.13283 D30 0.00580 0.00000 0.00000 0.00009 0.00009 0.00589 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.002176 0.001800 NO RMS Displacement 0.000498 0.001200 YES Predicted change in Energy=-1.692265D-07 ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5093 -DE/DX = 0.0 ! ! R2 R(1,13) 1.0959 -DE/DX = 0.0 ! ! R3 R(1,14) 1.1007 -DE/DX = 0.0 ! ! R4 R(1,15) 1.0959 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4019 -DE/DX = 0.0 ! ! R6 R(2,7) 1.4019 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3859 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0905 -DE/DX = 0.0 ! ! R9 R(4,5) 1.4422 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0866 -DE/DX = 0.0 ! ! R11 R(5,6) 1.4422 -DE/DX = 0.0 ! ! R12 R(5,10) 1.2702 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3859 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0866 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0905 -DE/DX = 0.0 ! ! A1 A(2,1,13) 111.504 -DE/DX = 0.0 ! ! A2 A(2,1,14) 113.1112 -DE/DX = 0.0 ! ! A3 A(2,1,15) 111.504 -DE/DX = 0.0 ! ! A4 A(13,1,14) 106.5953 -DE/DX = 0.0 ! ! A5 A(13,1,15) 107.1656 -DE/DX = 0.0 ! ! A6 A(14,1,15) 106.5953 -DE/DX = 0.0 ! ! A7 A(1,2,3) 121.8619 -DE/DX = 0.0 ! ! A8 A(1,2,7) 121.8619 -DE/DX = 0.0 ! ! A9 A(3,2,7) 116.2342 -DE/DX = 0.0 ! ! A10 A(2,3,4) 122.514 -DE/DX = 0.0 ! ! A11 A(2,3,12) 118.7297 -DE/DX = 0.0 ! ! A12 A(4,3,12) 118.7561 -DE/DX = 0.0 ! ! A13 A(3,4,5) 122.6478 -DE/DX = 0.0 ! ! A14 A(3,4,11) 120.2877 -DE/DX = 0.0 ! ! A15 A(5,4,11) 117.0633 -DE/DX = 0.0 ! ! A16 A(4,5,6) 113.4409 -DE/DX = 0.0 ! ! A17 A(4,5,10) 123.2789 -DE/DX = 0.0 ! ! A18 A(6,5,10) 123.2789 -DE/DX = 0.0 ! ! A19 A(5,6,7) 122.6478 -DE/DX = 0.0 ! ! A20 A(5,6,9) 117.0633 -DE/DX = 0.0 ! ! A21 A(7,6,9) 120.2877 -DE/DX = 0.0 ! ! A22 A(2,7,6) 122.514 -DE/DX = 0.0 ! ! A23 A(2,7,8) 118.7297 -DE/DX = 0.0 ! ! A24 A(6,7,8) 118.7561 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) 151.0953 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) -31.3479 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) -88.7784 -DE/DX = 0.0 ! ! D4 D(14,1,2,7) 88.7784 -DE/DX = 0.0 ! ! D5 D(15,1,2,3) 31.3479 -DE/DX = 0.0 ! ! D6 D(15,1,2,7) -151.0953 -DE/DX = 0.0 ! ! D7 D(1,2,3,4) 177.4804 -DE/DX = 0.0 ! ! D8 D(1,2,3,12) -2.684 -DE/DX = 0.0 ! ! D9 D(7,2,3,4) -0.2062 -DE/DX = 0.0 ! ! D10 D(7,2,3,12) 179.6294 -DE/DX = 0.0 ! ! D11 D(1,2,7,6) -177.4804 -DE/DX = 0.0 ! ! D12 D(1,2,7,8) 2.684 -DE/DX = 0.0 ! ! D13 D(3,2,7,6) 0.2062 -DE/DX = 0.0 ! ! D14 D(3,2,7,8) -179.6294 -DE/DX = 0.0 ! ! D15 D(2,3,4,5) -0.0854 -DE/DX = 0.0 ! ! D16 D(2,3,4,11) 179.4979 -DE/DX = 0.0 ! ! D17 D(12,3,4,5) -179.921 -DE/DX = 0.0 ! ! D18 D(12,3,4,11) -0.3377 -DE/DX = 0.0 ! ! D19 D(3,4,5,6) 0.3541 -DE/DX = 0.0 ! ! D20 D(3,4,5,10) 179.9551 -DE/DX = 0.0 ! ! D21 D(11,4,5,6) -179.2418 -DE/DX = 0.0 ! ! D22 D(11,4,5,10) 0.3592 -DE/DX = 0.0 ! ! D23 D(4,5,6,7) -0.3541 -DE/DX = 0.0 ! ! D24 D(4,5,6,9) 179.2418 -DE/DX = 0.0 ! ! D25 D(10,5,6,7) -179.9551 -DE/DX = 0.0 ! ! D26 D(10,5,6,9) -0.3592 -DE/DX = 0.0 ! ! D27 D(5,6,7,2) 0.0854 -DE/DX = 0.0 ! ! D28 D(5,6,7,8) 179.921 -DE/DX = 0.0 ! ! D29 D(9,6,7,2) -179.4979 -DE/DX = 0.0 ! ! D30 D(9,6,7,8) 0.3377 -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 0.263165D+01 0.668898D+01 0.223120D+02 x -0.178137D-02 -0.452779D-02 -0.151031D-01 y -0.869620D-01 -0.221035D+00 -0.737295D+00 z -0.263021D+01 -0.668532D+01 -0.222998D+02 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 0.103930D+03 0.154009D+02 0.171358D+02 aniso 0.665200D+02 0.985724D+01 0.109677D+02 xx 0.105516D+03 0.156358D+02 0.173972D+02 yx -0.834412D+00 -0.123647D+00 -0.137576D+00 yy 0.647988D+02 0.960219D+01 0.106839D+02 zx 0.324432D-01 0.480758D-02 0.534916D-02 zy 0.158379D+01 0.234694D+00 0.261132D+00 zz 0.141477D+03 0.209647D+02 0.233264D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00000193 0.00009436 0.00007644 6 -0.00190084 0.09279429 -2.85056832 6 2.24716564 0.13679910 -4.24981383 6 2.27622790 0.12690689 -6.86856876 6 -0.00135431 0.06611376 -8.36393525 6 -2.27951548 0.03358487 -6.86856876 6 -2.25088272 0.04465894 -4.24981383 1 -4.04629344 0.02201876 -3.23868206 1 -4.06381154 0.01315715 -7.88465162 8 -0.00123123 0.06010569 -10.76419269 1 4.05986370 0.17956638 -7.88465162 1 4.04199740 0.18770316 -3.23868206 1 -1.68539952 0.90767217 0.79018967 1 0.03970227 -1.93816397 0.75406262 1 1.64681491 0.97593083 0.79018967 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.263165D+01 0.668898D+01 0.223120D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.263165D+01 0.668898D+01 0.223120D+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 0.103930D+03 0.154009D+02 0.171358D+02 aniso 0.665200D+02 0.985724D+01 0.109677D+02 xx 0.105516D+03 0.156358D+02 0.173972D+02 yx 0.834839D+00 0.123710D+00 0.137646D+00 yy 0.647780D+02 0.959910D+01 0.106804D+02 zx 0.195145D-01 0.289175D-02 0.321751D-02 zy -0.952649D+00 -0.141168D+00 -0.157071D+00 zz 0.141498D+03 0.209678D+02 0.233298D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\Freq\RB3LYP\6-311+G(2d,p)\C7H7O1(1-)\ESSELMAN\16- May-2026\0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-3 11+G(2d,p) Freq\\C7H7O(-1) para-cresolate Cs\\-1,1\C,-0.0000010494,-0. 0000512416,-0.0000387765\C,0.0000157458,0.0007687011,1.509254969\C,1.1 906716759,0.0019496859,2.24926313\C,1.2069887374,0.0529742783,3.634108 0374\C,0.0022797001,0.1112892755,4.4247423404\C,-1.2038068377,0.102358 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ON INDUCTION, OR "WHY DO YOU BELIEVE THE SUN WILL RISE TOMORROW?": ... THE FARMER WHO HAS FED THE CHICKEN EVERY DAY THROUGHOUT ITS LIFE AT LAST WRINGS ITS NECK INSTEAD, SHOWING THAT MORE REFINED VIEWS AS TO THE UNIFORMITY OF NATURE WOULD HAVE BEEN USEFUL TO THE CHICKEN. -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 18 minutes 24.7 seconds. Elapsed time: 0 days 0 hours 1 minutes 9.9 seconds. File lengths (MBytes): RWF= 79 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 16 at Sat May 16 08:29:25 2026.