Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/574842/Gau-21650.inp" -scrdir="/scratch/webmo-13362/574842/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 21651. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 16-Feb-2021 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %mem=6gb -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=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=1,6=6,7=1,11=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; ------------------------- C7H6O 2-methoxybenzyne Cs ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C O 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 C 3 B7 4 A6 5 D5 0 H 6 B8 7 A7 8 D6 0 H 5 B9 4 A8 3 D7 0 H 4 B10 5 A9 6 D8 0 H 1 B11 2 A10 3 D9 0 H 1 B12 2 A11 3 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.42406 B2 1.35187 B3 1.41719 B4 1.40005 B5 1.41824 B6 1.37287 B7 1.39726 B8 1.08253 B9 1.08816 B10 1.08624 B11 1.097 B12 1.097 B13 1.0912 A1 115.80348 A2 118.92431 A3 121.7898 A4 122.78314 A5 107.3901 A6 113.96816 A7 128.83796 A8 118.84426 A9 120.07518 A10 110.87071 A11 110.87071 A12 106.14319 D1 -180. D2 -180. D3 0. D4 0. D5 0. D6 -180. D7 180. D8 180. D9 -60.72161 D10 60.72161 D11 -180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4241 estimate D2E/DX2 ! ! R2 R(1,12) 1.097 estimate D2E/DX2 ! ! R3 R(1,13) 1.097 estimate D2E/DX2 ! ! R4 R(1,14) 1.0912 estimate D2E/DX2 ! ! R5 R(2,3) 1.3519 estimate D2E/DX2 ! ! R6 R(3,4) 1.4172 estimate D2E/DX2 ! ! R7 R(3,8) 1.3973 estimate D2E/DX2 ! ! R8 R(4,5) 1.4 estimate D2E/DX2 ! ! R9 R(4,11) 1.0862 estimate D2E/DX2 ! ! R10 R(5,6) 1.4182 estimate D2E/DX2 ! ! R11 R(5,10) 1.0882 estimate D2E/DX2 ! ! R12 R(6,7) 1.3729 estimate D2E/DX2 ! ! R13 R(6,9) 1.0825 estimate D2E/DX2 ! ! R14 R(7,8) 1.2541 estimate D2E/DX2 ! ! A1 A(2,1,12) 110.8707 estimate D2E/DX2 ! ! A2 A(2,1,13) 110.8707 estimate D2E/DX2 ! ! A3 A(2,1,14) 106.1432 estimate D2E/DX2 ! ! A4 A(12,1,13) 109.1791 estimate D2E/DX2 ! ! A5 A(12,1,14) 109.8703 estimate D2E/DX2 ! ! A6 A(13,1,14) 109.8703 estimate D2E/DX2 ! ! A7 A(1,2,3) 115.8035 estimate D2E/DX2 ! ! A8 A(2,3,4) 118.9243 estimate D2E/DX2 ! ! A9 A(2,3,8) 127.1075 estimate D2E/DX2 ! ! A10 A(4,3,8) 113.9682 estimate D2E/DX2 ! ! A11 A(3,4,5) 121.7898 estimate D2E/DX2 ! ! A12 A(3,4,11) 118.135 estimate D2E/DX2 ! ! A13 A(5,4,11) 120.0752 estimate D2E/DX2 ! ! A14 A(4,5,6) 122.7831 estimate D2E/DX2 ! ! A15 A(4,5,10) 118.8443 estimate D2E/DX2 ! ! A16 A(6,5,10) 118.3726 estimate D2E/DX2 ! ! A17 A(5,6,7) 107.3901 estimate D2E/DX2 ! ! A18 A(5,6,9) 123.7719 estimate D2E/DX2 ! ! A19 A(7,6,9) 128.838 estimate D2E/DX2 ! ! A20 A(6,7,8) 134.9947 estimate D2E/DX2 ! ! A21 A(3,8,7) 119.0741 estimate D2E/DX2 ! ! D1 D(12,1,2,3) -60.7216 estimate D2E/DX2 ! ! D2 D(13,1,2,3) 60.7216 estimate D2E/DX2 ! ! D3 D(14,1,2,3) -180.0 estimate D2E/DX2 ! ! D4 D(1,2,3,4) 180.0 estimate D2E/DX2 ! ! D5 D(1,2,3,8) 0.0 estimate D2E/DX2 ! ! D6 D(2,3,4,5) -180.0 estimate D2E/DX2 ! ! D7 D(2,3,4,11) 0.0 estimate D2E/DX2 ! ! D8 D(8,3,4,5) 0.0 estimate D2E/DX2 ! ! D9 D(8,3,4,11) 180.0 estimate D2E/DX2 ! ! D10 D(2,3,8,7) 180.0 estimate D2E/DX2 ! ! D11 D(4,3,8,7) 0.0 estimate D2E/DX2 ! ! D12 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D13 D(3,4,5,10) 180.0 estimate D2E/DX2 ! ! D14 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D15 D(11,4,5,10) 0.0 estimate D2E/DX2 ! ! D16 D(4,5,6,7) 0.0 estimate D2E/DX2 ! ! D17 D(4,5,6,9) 180.0 estimate D2E/DX2 ! ! D18 D(10,5,6,7) -180.0 estimate D2E/DX2 ! ! D19 D(10,5,6,9) 0.0 estimate D2E/DX2 ! ! D20 D(5,6,7,8) 0.0 estimate D2E/DX2 ! ! D21 D(9,6,7,8) -180.0 estimate D2E/DX2 ! ! D22 D(6,7,8,3) 0.0 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= 67 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 8 0 0.000000 0.000000 1.424055 3 6 0 1.217082 0.000000 2.012507 4 6 0 1.294237 0.000000 3.427595 5 6 0 2.522646 0.000000 4.099265 6 6 0 3.768452 0.000000 3.421498 7 6 0 3.502784 0.000000 2.074573 8 6 0 2.461064 0.000000 1.376231 9 1 0 4.727089 0.000000 3.924371 10 1 0 2.525975 0.000000 5.187422 11 1 0 0.365653 -0.000000 3.991203 12 1 0 0.501293 0.894083 -0.390819 13 1 0 0.501293 -0.894083 -0.390819 14 1 0 -1.048170 0.000000 -0.303395 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424055 0.000000 3 C 2.351908 1.351874 0.000000 4 C 3.663803 2.385209 1.417190 0.000000 5 C 4.813285 3.677022 2.461515 1.400046 0.000000 6 C 5.089978 4.265092 2.914574 2.474222 1.418238 7 C 4.071038 3.562678 2.286545 2.590048 2.249455 8 C 2.819725 2.461529 1.397261 2.359996 2.723730 9 H 6.143782 5.347612 3.996920 3.468611 2.211370 10 H 5.769740 4.532491 3.434135 2.148062 1.088162 11 H 4.007918 2.593058 2.154105 1.086242 2.159698 12 H 1.097004 2.084334 2.662276 4.001054 5.004608 13 H 1.097004 2.084334 2.662276 4.001054 5.004608 14 H 1.091196 2.020580 3.239563 4.405355 5.668698 6 7 8 9 10 6 C 0.000000 7 C 1.372875 0.000000 8 C 2.427423 1.254138 0.000000 9 H 1.082528 2.218259 3.409969 0.000000 10 H 2.159221 3.262512 3.811744 2.537755 0.000000 11 H 3.450159 3.676283 3.350944 4.361948 2.469399 12 H 5.099752 3.985787 2.786136 6.105539 6.001291 13 H 5.099752 3.985787 2.786136 6.105539 6.001291 14 H 6.088898 5.134775 3.890484 7.157347 6.551609 11 12 13 14 11 H 0.000000 12 H 4.474360 0.000000 13 H 4.474360 1.788166 0.000000 14 H 4.521335 1.791051 1.791051 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H4O),X(H2)] Deg. of freedom 24 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 -1.019609 -2.578082 0.000000 2 8 0 0.211839 -1.862911 0.000000 3 6 0 0.109473 -0.514918 0.000000 4 6 0 1.294419 0.262469 0.000000 5 6 0 1.258327 1.662050 -0.000000 6 6 0 0.046577 2.398977 -0.000000 7 6 0 -0.984752 1.492806 -0.000000 8 6 0 -1.065482 0.241269 -0.000000 9 1 0 0.000000 3.480503 -0.000000 10 1 0 2.197636 2.211410 -0.000000 11 1 0 2.248139 -0.257473 0.000000 12 1 0 -1.609321 -2.340863 0.894083 13 1 0 -1.609321 -2.340863 -0.894083 14 1 0 -0.755569 -3.636852 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9788710 1.5665469 1.2512108 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 98 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.8243250169 Hartrees. NAtoms= 14 NActive= 14 NUniq= 13 SFac= 1.16D+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= 132 RedAO= T EigKep= 7.10D-04 NBF= 98 34 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 98 34 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 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") 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') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=58936945. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -345.438798335 A.U. after 15 cycles NFock= 15 Conv=0.35D-08 -V/T= 2.0095 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18279 -10.27224 -10.24013 -10.21137 -10.20872 Alpha occ. eigenvalues -- -10.20429 -10.19152 -10.18373 -1.07105 -0.86360 Alpha occ. eigenvalues -- -0.75939 -0.74223 -0.69805 -0.59790 -0.58707 Alpha occ. eigenvalues -- -0.52001 -0.49225 -0.48340 -0.46964 -0.42387 Alpha occ. eigenvalues -- -0.39831 -0.38606 -0.38507 -0.34871 -0.32859 Alpha occ. eigenvalues -- -0.26590 -0.25698 -0.22362 Alpha virt. eigenvalues -- -0.07100 -0.00017 0.01806 0.11107 0.11721 Alpha virt. eigenvalues -- 0.13260 0.15646 0.15975 0.17218 0.18323 Alpha virt. eigenvalues -- 0.18482 0.26337 0.27512 0.30355 0.36089 Alpha virt. eigenvalues -- 0.40010 0.44370 0.47457 0.50317 0.51403 Alpha virt. eigenvalues -- 0.52356 0.55127 0.55780 0.56704 0.59213 Alpha virt. eigenvalues -- 0.60273 0.60772 0.61784 0.65723 0.66678 Alpha virt. eigenvalues -- 0.68304 0.68647 0.72397 0.74752 0.76242 Alpha virt. eigenvalues -- 0.83540 0.83763 0.84891 0.85278 0.86893 Alpha virt. eigenvalues -- 0.89582 0.91437 0.94927 0.95773 0.96785 Alpha virt. eigenvalues -- 1.03510 1.04499 1.11621 1.12079 1.14050 Alpha virt. eigenvalues -- 1.24282 1.25275 1.27897 1.35099 1.38456 Alpha virt. eigenvalues -- 1.42876 1.43885 1.45845 1.47085 1.53248 Alpha virt. eigenvalues -- 1.57783 1.57870 1.67601 1.75247 1.80332 Alpha virt. eigenvalues -- 1.81945 1.84411 1.87931 1.93214 1.96148 Alpha virt. eigenvalues -- 2.03348 2.05344 2.07473 2.10646 2.14546 Alpha virt. eigenvalues -- 2.15962 2.20208 2.20823 2.26456 2.27993 Alpha virt. eigenvalues -- 2.33358 2.35965 2.41718 2.44448 2.50681 Alpha virt. eigenvalues -- 2.56761 2.60883 2.63954 2.70494 2.72997 Alpha virt. eigenvalues -- 2.75904 2.85922 2.98533 2.99956 3.18860 Alpha virt. eigenvalues -- 3.39873 4.04455 4.07713 4.12383 4.20301 Alpha virt. eigenvalues -- 4.28997 4.35278 4.44869 4.72752 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896115 0.241205 -0.036952 0.004288 -0.000092 -0.000004 2 O 0.241205 8.199213 0.257202 -0.053665 0.002293 0.000249 3 C -0.036952 0.257202 4.499023 0.562208 -0.009224 -0.027573 4 C 0.004288 -0.053665 0.562208 4.968101 0.550197 -0.042640 5 C -0.000092 0.002293 -0.009224 0.550197 4.910898 0.530514 6 C -0.000004 0.000249 -0.027573 -0.042640 0.530514 4.905850 7 C -0.000044 0.005167 -0.026290 -0.052882 -0.042348 0.548572 8 C -0.004530 -0.060413 0.486795 -0.082162 -0.060750 -0.065726 9 H -0.000001 0.000003 0.000105 0.003887 -0.046002 0.354283 10 H 0.000001 -0.000035 0.003965 -0.033716 0.348853 -0.044481 11 H -0.000216 -0.000059 -0.038792 0.341314 -0.041044 0.004553 12 H 0.366451 -0.035131 -0.004562 0.000184 0.000018 -0.000016 13 H 0.366451 -0.035131 -0.004562 0.000184 0.000018 -0.000016 14 H 0.380554 -0.032645 0.004666 -0.000101 0.000001 0.000001 7 8 9 10 11 12 1 C -0.000044 -0.004530 -0.000001 0.000001 -0.000216 0.366451 2 O 0.005167 -0.060413 0.000003 -0.000035 -0.000059 -0.035131 3 C -0.026290 0.486795 0.000105 0.003965 -0.038792 -0.004562 4 C -0.052882 -0.082162 0.003887 -0.033716 0.341314 0.000184 5 C -0.042348 -0.060750 -0.046002 0.348853 -0.041044 0.000018 6 C 0.548572 -0.065726 0.354283 -0.044481 0.004553 -0.000016 7 C 4.876356 0.711828 -0.038286 0.006314 0.002079 -0.000222 8 C 0.711828 5.136938 0.005540 0.001975 0.008096 0.008556 9 H -0.038286 0.005540 0.575306 -0.003188 -0.000061 -0.000000 10 H 0.006314 0.001975 -0.003188 0.579176 -0.002799 -0.000000 11 H 0.002079 0.008096 -0.000061 -0.002799 0.583143 0.000009 12 H -0.000222 0.008556 -0.000000 -0.000000 0.000009 0.578794 13 H -0.000222 0.008556 -0.000000 -0.000000 0.000009 -0.043239 14 H -0.000005 0.000500 -0.000000 -0.000000 -0.000011 -0.031091 13 14 1 C 0.366451 0.380554 2 O -0.035131 -0.032645 3 C -0.004562 0.004666 4 C 0.000184 -0.000101 5 C 0.000018 0.000001 6 C -0.000016 0.000001 7 C -0.000222 -0.000005 8 C 0.008556 0.000500 9 H -0.000000 -0.000000 10 H -0.000000 -0.000000 11 H 0.000009 -0.000011 12 H -0.043239 -0.031091 13 H 0.578794 -0.031091 14 H -0.031091 0.541046 Mulliken charges: 1 1 C -0.213226 2 O -0.488254 3 C 0.333991 4 C -0.165198 5 C -0.143330 6 C -0.163565 7 C 0.009984 8 C -0.095203 9 H 0.148414 10 H 0.143935 11 H 0.143778 12 H 0.160249 13 H 0.160249 14 H 0.168176 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.275449 2 O -0.488254 3 C 0.333991 4 C -0.021419 5 C 0.000604 6 C -0.015151 7 C 0.009984 8 C -0.095203 Electronic spatial extent (au): = 924.3417 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0566 Y= -0.1363 Z= -0.0000 Tot= 0.1476 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.8138 YY= -37.8691 ZZ= -48.0784 XY= 4.4737 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5601 YY= 5.3847 ZZ= -4.8246 XY= 4.4737 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 10.9548 YYY= -8.6496 ZZZ= -0.0000 XYY= -6.1645 XXY= -3.9492 XXZ= -0.0000 XZZ= -1.1091 YZZ= -7.4688 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -301.7790 YYYY= -755.7511 ZZZZ= -54.6400 XXXY= -66.5809 XXXZ= 0.0000 YYYX= -48.1303 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -184.6346 XXZZ= -63.9308 YYZZ= -162.1090 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -25.2028 N-N= 3.248243250169D+02 E-N=-1.452387197328D+03 KE= 3.421896332378D+02 Symmetry A' KE= 3.290288365444D+02 Symmetry A" KE= 1.316079669336D+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 -0.000254616 -0.000000000 -0.000010562 2 8 -0.000023995 -0.000000000 0.000029305 3 6 -0.000015314 -0.000000000 0.000019816 4 6 -0.000013712 -0.000000000 -0.000031176 5 6 0.000049494 0.000000000 -0.000017472 6 6 -0.000033757 -0.000000000 0.000059808 7 6 -0.000032025 -0.000000000 -0.000053850 8 6 0.000050194 0.000000000 0.000027094 9 1 0.000002787 0.000000000 -0.000010020 10 1 -0.000003302 -0.000000000 -0.000000962 11 1 0.000001464 0.000000000 -0.000000166 12 1 0.000181246 -0.000388312 -0.000045478 13 1 0.000181246 0.000388312 -0.000045478 14 1 -0.000089710 -0.000000000 0.000079143 ------------------------------------------------------------------- Cartesian Forces: Max 0.000388312 RMS 0.000105634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000436787 RMS 0.000088950 Search for a local minimum. Step number 1 out of a maximum of 67 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 --- 0.01374 0.01920 0.01961 0.01983 0.02059 Eigenvalues --- 0.02067 0.02116 0.02328 0.03041 0.10152 Eigenvalues --- 0.10629 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22061 0.23459 0.24888 Eigenvalues --- 0.25000 0.25000 0.34016 0.34016 0.34675 Eigenvalues --- 0.35026 0.35251 0.35691 0.40753 0.41565 Eigenvalues --- 0.41855 0.44350 0.45492 0.49265 0.54624 Eigenvalues --- 0.78824 RFO step: Lambda=-3.21732058D-06 EMin= 1.37357754D-02 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00070337 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000015 ClnCor: largest displacement from symmetrization is 2.87D-08 for atom 10. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69107 0.00002 0.00000 0.00005 0.00005 2.69113 R2 2.07304 -0.00022 0.00000 -0.00064 -0.00064 2.07240 R3 2.07304 -0.00022 0.00000 -0.00064 -0.00064 2.07240 R4 2.06206 0.00006 0.00000 0.00019 0.00019 2.06225 R5 2.55467 0.00000 0.00000 0.00000 0.00000 2.55468 R6 2.67810 -0.00003 0.00000 -0.00006 -0.00006 2.67804 R7 2.64044 0.00002 0.00000 0.00004 0.00004 2.64048 R8 2.64570 0.00002 0.00000 0.00004 0.00004 2.64574 R9 2.05270 -0.00000 0.00000 -0.00000 -0.00000 2.05270 R10 2.68008 -0.00004 0.00000 -0.00009 -0.00009 2.67999 R11 2.05633 -0.00000 0.00000 -0.00000 -0.00000 2.05633 R12 2.59436 0.00003 0.00000 0.00005 0.00005 2.59441 R13 2.04568 -0.00000 0.00000 -0.00001 -0.00001 2.04568 R14 2.36998 -0.00004 0.00000 -0.00005 -0.00005 2.36993 A1 1.93506 0.00011 0.00000 0.00041 0.00041 1.93547 A2 1.93506 0.00011 0.00000 0.00041 0.00041 1.93547 A3 1.85255 -0.00006 0.00000 0.00012 0.00012 1.85267 A4 1.90554 -0.00044 0.00000 -0.00362 -0.00362 1.90192 A5 1.91760 0.00015 0.00000 0.00143 0.00143 1.91903 A6 1.91760 0.00015 0.00000 0.00143 0.00143 1.91903 A7 2.02115 -0.00002 0.00000 -0.00009 -0.00009 2.02107 A8 2.07562 0.00000 0.00000 0.00001 0.00001 2.07563 A9 2.21844 0.00000 0.00000 0.00002 0.00002 2.21846 A10 1.98912 -0.00001 0.00000 -0.00003 -0.00003 1.98909 A11 2.12563 0.00000 0.00000 0.00001 0.00001 2.12564 A12 2.06185 0.00000 0.00000 0.00000 0.00000 2.06185 A13 2.09571 -0.00000 0.00000 -0.00001 -0.00001 2.09570 A14 2.14297 0.00000 0.00000 0.00002 0.00002 2.14299 A15 2.07422 -0.00001 0.00000 -0.00003 -0.00003 2.07419 A16 2.06599 0.00000 0.00000 0.00001 0.00001 2.06600 A17 1.87431 -0.00000 0.00000 -0.00001 -0.00001 1.87430 A18 2.16023 0.00001 0.00000 0.00007 0.00007 2.16030 A19 2.24865 -0.00001 0.00000 -0.00006 -0.00006 2.24858 A20 2.35610 -0.00000 0.00000 -0.00002 -0.00002 2.35608 A21 2.07824 0.00001 0.00000 0.00003 0.00003 2.07826 D1 -1.05979 0.00020 0.00000 0.00201 0.00201 -1.05778 D2 1.05979 -0.00020 0.00000 -0.00201 -0.00201 1.05778 D3 3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D4 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D5 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 -0.00000 0.00000 -3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D17 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D18 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D19 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.002695 0.001800 NO RMS Displacement 0.000703 0.001200 YES Predicted change in Energy=-1.608694D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000409 -0.000000 0.000237 2 8 0 -0.000360 -0.000000 1.424321 3 6 0 1.216796 0.000000 2.012625 4 6 0 1.294138 0.000000 3.427671 5 6 0 2.522648 0.000000 4.099195 6 6 0 3.768342 0.000000 3.421322 7 6 0 3.502519 0.000000 2.074401 8 6 0 2.460729 0.000000 1.376212 9 1 0 4.727064 0.000000 3.924027 10 1 0 2.526080 0.000000 5.187351 11 1 0 0.365632 -0.000000 3.991403 12 1 0 0.502433 0.892657 -0.390902 13 1 0 0.502433 -0.892657 -0.390902 14 1 0 -1.048647 -0.000000 -0.303275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424083 0.000000 3 C 2.351871 1.351877 0.000000 4 C 3.663763 2.385192 1.417158 0.000000 5 C 4.813240 3.677027 2.461509 1.400065 0.000000 6 C 5.089922 4.265106 2.914586 2.474212 1.418191 7 C 4.070953 3.562690 2.286558 2.590036 2.249431 8 C 2.819664 2.461559 1.397280 2.359962 2.723687 9 H 6.143706 5.347622 3.996928 3.468623 2.211364 10 H 5.769688 4.532471 3.434109 2.148058 1.088161 11 H 4.007916 2.593041 2.154075 1.086240 2.159708 12 H 1.096666 2.084387 2.661596 4.000642 5.003906 13 H 1.096666 2.084387 2.661596 4.000642 5.003906 14 H 1.091294 2.020766 3.239696 4.405520 5.668854 6 7 8 9 10 6 C 0.000000 7 C 1.372902 0.000000 8 C 2.427412 1.254111 0.000000 9 H 1.082525 2.218249 3.409932 0.000000 10 H 2.159183 3.262498 3.811699 2.537778 0.000000 11 H 3.450134 3.676269 3.350918 4.361952 2.469378 12 H 5.098631 3.984352 2.784681 6.104338 6.000740 13 H 5.098631 3.984352 2.784681 6.104338 6.000740 14 H 6.089007 5.134828 3.890552 7.157438 6.551767 11 12 13 14 11 H 0.000000 12 H 4.474388 0.000000 13 H 4.474388 1.785313 0.000000 14 H 4.521554 1.791749 1.791749 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H4O),X(H2)] Deg. of freedom 24 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 -1.533682 -2.309509 0.000000 2 8 0 -0.180324 -1.866298 0.000000 3 6 0 0.000000 -0.526502 0.000000 4 6 0 1.320716 -0.012648 0.000000 5 6 0 1.576594 1.363836 0.000000 6 6 0 0.544729 2.336728 -0.000000 7 6 0 -0.652591 1.664952 -0.000000 8 6 0 -0.991916 0.457619 -0.000000 9 1 0 0.724126 3.404284 -0.000000 10 1 0 2.609651 1.705723 0.000000 11 1 0 2.145401 -0.719622 0.000000 12 1 0 -2.061881 -1.953353 0.892657 13 1 0 -2.061881 -1.953353 -0.892657 14 1 0 -1.495921 -3.400149 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9788402 1.5666412 1.2512378 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 98 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.8296820522 Hartrees. NAtoms= 14 NActive= 14 NUniq= 13 SFac= 1.16D+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= 132 RedAO= T EigKep= 7.10D-04 NBF= 98 34 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 98 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/574842/Gau-21651.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.994512 -0.000000 0.000000 0.104624 Ang= 12.01 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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=58936945. 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) = -345.438799224 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0095 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 -0.000162065 -0.000000000 0.000025005 2 8 -0.000007964 -0.000000000 -0.000032380 3 6 -0.000011649 -0.000000000 0.000022114 4 6 -0.000006562 -0.000000000 -0.000013074 5 6 0.000019012 0.000000000 -0.000005229 6 6 -0.000012510 -0.000000000 0.000024704 7 6 -0.000001493 0.000000000 -0.000018181 8 6 0.000010729 0.000000000 -0.000001354 9 1 0.000001875 0.000000000 -0.000004715 10 1 -0.000002553 -0.000000000 0.000000876 11 1 0.000000297 0.000000000 0.000000553 12 1 0.000066113 0.000002560 -0.000024527 13 1 0.000066113 -0.000002560 -0.000024527 14 1 0.000040656 0.000000000 0.000050734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162065 RMS 0.000032610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057573 RMS 0.000017584 Search for a local minimum. Step number 2 out of a maximum of 67 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= -8.89D-07 DEPred=-1.61D-06 R= 5.53D-01 TightC=F SS= 1.41D+00 RLast= 5.15D-03 DXNew= 5.0454D-01 1.5442D-02 Trust test= 5.53D-01 RLast= 5.15D-03 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.01374 0.01920 0.01961 0.01983 0.02059 Eigenvalues --- 0.02067 0.02116 0.02328 0.03041 0.08750 Eigenvalues --- 0.10621 0.15140 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16202 0.22061 0.23460 0.24886 Eigenvalues --- 0.24995 0.25010 0.34016 0.34440 0.35026 Eigenvalues --- 0.35251 0.35691 0.36424 0.40752 0.41546 Eigenvalues --- 0.41973 0.44341 0.45486 0.49253 0.54624 Eigenvalues --- 0.78814 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 2 1 RFO step: Lambda=-1.22656298D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.18109 -0.18109 Iteration 1 RMS(Cart)= 0.00015070 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 6.14D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69113 -0.00003 0.00001 -0.00008 -0.00007 2.69106 R2 2.07240 0.00004 -0.00012 0.00024 0.00012 2.07252 R3 2.07240 0.00004 -0.00012 0.00024 0.00012 2.07252 R4 2.06225 -0.00005 0.00003 -0.00020 -0.00017 2.06208 R5 2.55468 0.00000 0.00000 -0.00000 0.00000 2.55468 R6 2.67804 -0.00001 -0.00001 -0.00002 -0.00003 2.67801 R7 2.64048 0.00001 0.00001 0.00002 0.00002 2.64050 R8 2.64574 0.00001 0.00001 0.00001 0.00002 2.64576 R9 2.05270 -0.00000 -0.00000 0.00000 -0.00000 2.05270 R10 2.67999 -0.00001 -0.00002 -0.00001 -0.00003 2.67996 R11 2.05633 0.00000 -0.00000 0.00000 0.00000 2.05633 R12 2.59441 0.00001 0.00001 0.00002 0.00003 2.59444 R13 2.04568 -0.00000 -0.00000 -0.00000 -0.00000 2.04567 R14 2.36993 -0.00001 -0.00001 0.00000 -0.00001 2.36992 A1 1.93547 0.00001 0.00007 -0.00004 0.00003 1.93550 A2 1.93547 0.00001 0.00007 -0.00004 0.00003 1.93550 A3 1.85267 -0.00004 0.00002 -0.00021 -0.00018 1.85249 A4 1.90192 -0.00006 -0.00065 0.00002 -0.00064 1.90128 A5 1.91903 0.00004 0.00026 0.00014 0.00040 1.91942 A6 1.91903 0.00004 0.00026 0.00014 0.00040 1.91942 A7 2.02107 -0.00000 -0.00002 0.00001 -0.00001 2.02106 A8 2.07563 0.00001 0.00000 0.00003 0.00004 2.07567 A9 2.21846 -0.00001 0.00000 -0.00004 -0.00004 2.21843 A10 1.98909 0.00000 -0.00001 0.00000 -0.00000 1.98909 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 2.06185 0.00000 0.00000 0.00001 0.00001 2.06185 A13 2.09570 -0.00000 -0.00000 -0.00000 -0.00000 2.09570 A14 2.14299 0.00000 0.00000 0.00001 0.00001 2.14300 A15 2.07419 -0.00000 -0.00001 -0.00002 -0.00002 2.07417 A16 2.06600 0.00000 0.00000 0.00001 0.00001 2.06601 A17 1.87430 0.00000 -0.00000 0.00001 0.00000 1.87431 A18 2.16030 0.00000 0.00001 0.00002 0.00004 2.16033 A19 2.24858 -0.00001 -0.00001 -0.00003 -0.00004 2.24854 A20 2.35608 -0.00000 -0.00000 -0.00002 -0.00002 2.35606 A21 2.07826 0.00000 0.00001 0.00000 0.00001 2.07827 D1 -1.05778 0.00003 0.00036 0.00002 0.00038 -1.05740 D2 1.05778 -0.00003 -0.00036 -0.00002 -0.00038 1.05740 D3 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D4 -3.14159 0.00000 0.00000 -0.00000 -0.00000 3.14159 D5 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 D6 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D9 -3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D10 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D11 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D18 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D19 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D20 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 D21 -3.14159 0.00000 0.00000 -0.00000 -0.00000 -3.14159 D22 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000580 0.001800 YES RMS Displacement 0.000151 0.001200 YES Predicted change in Energy=-6.132791D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4241 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0967 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0913 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.3519 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4172 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3973 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4001 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4182 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0882 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3729 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0825 -DE/DX = 0.0 ! ! R14 R(7,8) 1.2541 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.8943 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.8943 -DE/DX = 0.0 ! ! A3 A(2,1,14) 106.1501 -DE/DX = 0.0 ! ! A4 A(12,1,13) 108.9719 -DE/DX = -0.0001 ! ! A5 A(12,1,14) 109.952 -DE/DX = 0.0 ! ! A6 A(13,1,14) 109.952 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7985 -DE/DX = 0.0 ! ! A8 A(2,3,4) 118.925 -DE/DX = 0.0 ! ! A9 A(2,3,8) 127.1085 -DE/DX = 0.0 ! ! A10 A(4,3,8) 113.9664 -DE/DX = 0.0 ! ! A11 A(3,4,5) 121.7903 -DE/DX = 0.0 ! ! A12 A(3,4,11) 118.135 -DE/DX = 0.0 ! ! A13 A(5,4,11) 120.0747 -DE/DX = 0.0 ! ! A14 A(4,5,6) 122.7844 -DE/DX = 0.0 ! ! A15 A(4,5,10) 118.8424 -DE/DX = 0.0 ! ! A16 A(6,5,10) 118.3732 -DE/DX = 0.0 ! ! A17 A(5,6,7) 107.3897 -DE/DX = 0.0 ! ! A18 A(5,6,9) 123.7759 -DE/DX = 0.0 ! ! A19 A(7,6,9) 128.8344 -DE/DX = 0.0 ! ! A20 A(6,7,8) 134.9935 -DE/DX = 0.0 ! ! A21 A(3,8,7) 119.0758 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -60.6063 -DE/DX = 0.0 ! ! D2 D(13,1,2,3) 60.6063 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,11) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,11) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D14 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D15 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D16 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D17 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D18 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D19 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D20 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D21 D(9,6,7,8) -180.0 -DE/DX = 0.0 ! ! D22 D(6,7,8,3) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000409 -0.000000 0.000237 2 8 0 -0.000360 -0.000000 1.424321 3 6 0 1.216796 0.000000 2.012625 4 6 0 1.294138 0.000000 3.427671 5 6 0 2.522648 0.000000 4.099195 6 6 0 3.768342 0.000000 3.421322 7 6 0 3.502519 0.000000 2.074401 8 6 0 2.460729 0.000000 1.376212 9 1 0 4.727064 0.000000 3.924027 10 1 0 2.526080 0.000000 5.187351 11 1 0 0.365632 -0.000000 3.991403 12 1 0 0.502433 0.892657 -0.390902 13 1 0 0.502433 -0.892657 -0.390902 14 1 0 -1.048647 -0.000000 -0.303275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424083 0.000000 3 C 2.351871 1.351877 0.000000 4 C 3.663763 2.385192 1.417158 0.000000 5 C 4.813240 3.677027 2.461509 1.400065 0.000000 6 C 5.089922 4.265106 2.914586 2.474212 1.418191 7 C 4.070953 3.562690 2.286558 2.590036 2.249431 8 C 2.819664 2.461559 1.397280 2.359962 2.723687 9 H 6.143706 5.347622 3.996928 3.468623 2.211364 10 H 5.769688 4.532471 3.434109 2.148058 1.088161 11 H 4.007916 2.593041 2.154075 1.086240 2.159708 12 H 1.096666 2.084387 2.661596 4.000642 5.003906 13 H 1.096666 2.084387 2.661596 4.000642 5.003906 14 H 1.091294 2.020766 3.239696 4.405520 5.668854 6 7 8 9 10 6 C 0.000000 7 C 1.372902 0.000000 8 C 2.427412 1.254111 0.000000 9 H 1.082525 2.218249 3.409932 0.000000 10 H 2.159183 3.262498 3.811699 2.537778 0.000000 11 H 3.450134 3.676269 3.350918 4.361952 2.469378 12 H 5.098631 3.984352 2.784681 6.104338 6.000740 13 H 5.098631 3.984352 2.784681 6.104338 6.000740 14 H 6.089007 5.134828 3.890552 7.157438 6.551767 11 12 13 14 11 H 0.000000 12 H 4.474388 0.000000 13 H 4.474388 1.785313 0.000000 14 H 4.521554 1.791749 1.791749 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H4O),X(H2)] Deg. of freedom 24 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 -1.533682 -2.309509 0.000000 2 8 0 -0.180324 -1.866298 0.000000 3 6 0 -0.000000 -0.526502 0.000000 4 6 0 1.320716 -0.012648 0.000000 5 6 0 1.576594 1.363836 -0.000000 6 6 0 0.544729 2.336728 -0.000000 7 6 0 -0.652591 1.664952 -0.000000 8 6 0 -0.991916 0.457619 -0.000000 9 1 0 0.724126 3.404284 -0.000000 10 1 0 2.609651 1.705723 0.000000 11 1 0 2.145401 -0.719622 0.000000 12 1 0 -2.061881 -1.953353 0.892657 13 1 0 -2.061881 -1.953353 -0.892657 14 1 0 -1.495921 -3.400149 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9788402 1.5666412 1.2512378 ********************************************************************** 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18281 -10.27225 -10.24007 -10.21138 -10.20873 Alpha occ. eigenvalues -- -10.20429 -10.19153 -10.18374 -1.07105 -0.86361 Alpha occ. eigenvalues -- -0.75939 -0.74224 -0.69808 -0.59796 -0.58708 Alpha occ. eigenvalues -- -0.52009 -0.49229 -0.48341 -0.46949 -0.42395 Alpha occ. eigenvalues -- -0.39832 -0.38609 -0.38502 -0.34884 -0.32855 Alpha occ. eigenvalues -- -0.26592 -0.25700 -0.22363 Alpha virt. eigenvalues -- -0.07102 -0.00018 0.01805 0.11106 0.11735 Alpha virt. eigenvalues -- 0.13257 0.15650 0.15980 0.17219 0.18322 Alpha virt. eigenvalues -- 0.18481 0.26337 0.27512 0.30355 0.36088 Alpha virt. eigenvalues -- 0.40009 0.44388 0.47456 0.50316 0.51396 Alpha virt. eigenvalues -- 0.52361 0.55088 0.55782 0.56710 0.59212 Alpha virt. eigenvalues -- 0.60272 0.60768 0.61784 0.65720 0.66677 Alpha virt. eigenvalues -- 0.68301 0.68646 0.72398 0.74739 0.76238 Alpha virt. eigenvalues -- 0.83532 0.83766 0.84893 0.85277 0.86900 Alpha virt. eigenvalues -- 0.89581 0.91439 0.94942 0.95775 0.96847 Alpha virt. eigenvalues -- 1.03510 1.04485 1.11615 1.12074 1.14063 Alpha virt. eigenvalues -- 1.24315 1.25273 1.27883 1.35090 1.38465 Alpha virt. eigenvalues -- 1.42898 1.43883 1.45845 1.47084 1.53250 Alpha virt. eigenvalues -- 1.57781 1.57886 1.67595 1.75246 1.80341 Alpha virt. eigenvalues -- 1.81946 1.84406 1.87932 1.93214 1.96151 Alpha virt. eigenvalues -- 2.03346 2.05329 2.07468 2.10679 2.14548 Alpha virt. eigenvalues -- 2.15953 2.20224 2.20805 2.26440 2.28007 Alpha virt. eigenvalues -- 2.33371 2.35965 2.41722 2.44446 2.50677 Alpha virt. eigenvalues -- 2.56774 2.60882 2.63954 2.70494 2.72996 Alpha virt. eigenvalues -- 2.75903 2.85926 2.98531 2.99950 3.18857 Alpha virt. eigenvalues -- 3.39874 4.04456 4.07713 4.12382 4.20311 Alpha virt. eigenvalues -- 4.28990 4.35278 4.44874 4.72755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896145 0.241290 -0.036963 0.004284 -0.000092 -0.000004 2 O 0.241290 8.199090 0.257191 -0.053653 0.002293 0.000249 3 C -0.036963 0.257191 4.498954 0.562220 -0.009221 -0.027571 4 C 0.004284 -0.053653 0.562220 4.968123 0.550186 -0.042643 5 C -0.000092 0.002293 -0.009221 0.550186 4.910879 0.530539 6 C -0.000004 0.000249 -0.027571 -0.042643 0.530539 4.905834 7 C -0.000037 0.005165 -0.026281 -0.052878 -0.042343 0.548550 8 C -0.004569 -0.060401 0.486758 -0.082172 -0.060757 -0.065725 9 H -0.000001 0.000003 0.000105 0.003886 -0.046000 0.354284 10 H 0.000001 -0.000035 0.003965 -0.033713 0.348854 -0.044482 11 H -0.000216 -0.000060 -0.038789 0.341313 -0.041043 0.004553 12 H 0.366427 -0.035107 -0.004570 0.000185 0.000018 -0.000016 13 H 0.366427 -0.035107 -0.004570 0.000185 0.000018 -0.000016 14 H 0.380618 -0.032650 0.004667 -0.000101 0.000001 0.000001 7 8 9 10 11 12 1 C -0.000037 -0.004569 -0.000001 0.000001 -0.000216 0.366427 2 O 0.005165 -0.060401 0.000003 -0.000035 -0.000060 -0.035107 3 C -0.026281 0.486758 0.000105 0.003965 -0.038789 -0.004570 4 C -0.052878 -0.082172 0.003886 -0.033713 0.341313 0.000185 5 C -0.042343 -0.060757 -0.046000 0.348854 -0.041043 0.000018 6 C 0.548550 -0.065725 0.354284 -0.044482 0.004553 -0.000016 7 C 4.876361 0.711869 -0.038286 0.006314 0.002079 -0.000222 8 C 0.711869 5.136931 0.005541 0.001975 0.008097 0.008594 9 H -0.038286 0.005541 0.575293 -0.003188 -0.000061 -0.000000 10 H 0.006314 0.001975 -0.003188 0.579168 -0.002799 -0.000000 11 H 0.002079 0.008097 -0.000061 -0.002799 0.583132 0.000009 12 H -0.000222 0.008594 -0.000000 -0.000000 0.000009 0.578952 13 H -0.000222 0.008594 -0.000000 -0.000000 0.000009 -0.043553 14 H -0.000005 0.000500 -0.000000 -0.000000 -0.000011 -0.030989 13 14 1 C 0.366427 0.380618 2 O -0.035107 -0.032650 3 C -0.004570 0.004667 4 C 0.000185 -0.000101 5 C 0.000018 0.000001 6 C -0.000016 0.000001 7 C -0.000222 -0.000005 8 C 0.008594 0.000500 9 H -0.000000 -0.000000 10 H -0.000000 -0.000000 11 H 0.000009 -0.000011 12 H -0.043553 -0.030989 13 H 0.578952 -0.030989 14 H -0.030989 0.540775 Mulliken charges: 1 1 C -0.213309 2 O -0.488269 3 C 0.334104 4 C -0.165222 5 C -0.143331 6 C -0.163552 7 C 0.009936 8 C -0.095235 9 H 0.148423 10 H 0.143940 11 H 0.143787 12 H 0.160272 13 H 0.160272 14 H 0.168184 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.275419 2 O -0.488269 3 C 0.334104 4 C -0.021435 5 C 0.000609 6 C -0.015129 7 C 0.009936 8 C -0.095235 Electronic spatial extent (au): = 924.3020 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0270 Y= -0.1432 Z= -0.0000 Tot= 0.1457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7309 YY= -39.9488 ZZ= -48.0844 XY= 5.2931 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5238 YY= 3.3059 ZZ= -4.8297 XY= 5.2931 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0145 YYY= -5.0160 ZZZ= -0.0000 XYY= -4.9588 XXY= -8.3047 XXZ= -0.0000 XZZ= -2.6270 YZZ= -7.0594 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.0204 YYYY= -698.2121 ZZZZ= -54.6309 XXXY= -109.4059 XXXZ= -0.0000 YYYX= -87.7465 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -175.7024 XXZZ= -78.4606 YYZZ= -147.6191 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -43.0259 N-N= 3.248296820522D+02 E-N=-1.452397888479D+03 KE= 3.421904116491D+02 Symmetry A' KE= 3.290289148769D+02 Symmetry A" KE= 1.316149677223D+01 B after Tr= 0.000627 0.000000 -0.000290 Rot= 1.000000 0.000000 0.000035 0.000000 Ang= 0.00 deg. Final structure in terms of initial Z-matrix: C O,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 C,3,B7,4,A6,5,D5,0 H,6,B8,7,A7,8,D6,0 H,5,B9,4,A8,3,D7,0 H,4,B10,5,A9,6,D8,0 H,1,B11,2,A10,3,D9,0 H,1,B12,2,A11,3,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.42408325 B2=1.35187671 B3=1.41715806 B4=1.40006495 B5=1.41819056 B6=1.37290151 B7=1.39727988 B8=1.08252479 B9=1.08816081 B10=1.08623975 B11=1.09666604 B12=1.09666604 B13=1.09129412 A1=115.79851881 A2=118.92503246 A3=121.79025152 A4=122.78438804 A5=107.38967524 A6=113.96641983 A7=128.83442214 A8=118.84244031 A9=120.07471104 A10=110.89434927 A11=110.89434927 A12=106.15013163 D1=180. D2=180. D3=0. D4=0. D5=0. D6=180. D7=180. D8=180. D9=-60.60632526 D10=60.60632526 D11=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\FOpt\RB3LYP\6-31G(d)\C7H6O1\BESSELMAN\16-Feb-2021 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H6O 2-methoxybenzy ne Cs\\0,1\C,-0.0004094662,-0.0000000006,0.0002372602\O,-0.0003598483, -0.0000000045,1.4243205054\C,1.2167958422,0.0000000084,2.0126254212\C, 1.2941381934,0.0000000055,3.4276713991\C,2.5226484716,0.0000000183,4.0 991953182\C,3.7683418092,0.0000000349,3.4213217484\C,3.5025188314,0.00 00000353,2.0744005572\C,2.4607286055,0.0000000249,1.3762117637\H,4.727 0637106,0.0000000449,3.9240266664\H,2.5260802943,0.0000000154,5.187350 7182\H,0.3656322019,-0.000000007,3.9914030918\H,0.5024332533,0.8926566 777,-0.3909016637\H,0.5024332744,-0.8926566649,-0.3909016685\H,-1.0486 474884,-0.0000000122,-0.3032753424\\Version=ES64L-G16RevC.01\State=1-A '\HF=-345.4387992\RMSD=2.738e-09\RMSF=3.261e-05\Dipole=-0.056853,0.,-0 .0074581\Quadrupole=0.0019001,-3.5907492,3.5888491,0.,3.5649388,0.\PG= CS [SG(C7H4O1),X(H2)]\\@ The archive entry for this job was punched. THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 2 minutes 27.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 13.3 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 16 21:25:03 2021. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=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-13362/574842/Gau-21651.chk" ------------------------- C7H6O 2-methoxybenzyne Cs ------------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,-0.0004094662,-0.0000000006,0.0002372602 O,0,-0.0003598483,-0.0000000045,1.4243205054 C,0,1.2167958422,0.0000000084,2.0126254212 C,0,1.2941381934,0.0000000055,3.4276713991 C,0,2.5226484716,0.0000000183,4.0991953182 C,0,3.7683418092,0.0000000349,3.4213217484 C,0,3.5025188314,0.0000000353,2.0744005572 C,0,2.4607286055,0.0000000249,1.3762117637 H,0,4.7270637106,0.0000000449,3.9240266664 H,0,2.5260802943,0.0000000154,5.1873507182 H,0,0.3656322019,-0.000000007,3.9914030918 H,0,0.5024332533,0.8926566777,-0.3909016637 H,0,0.5024332744,-0.8926566649,-0.3909016685 H,0,-1.0486474884,-0.0000000122,-0.3032753424 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4241 calculate D2E/DX2 analytically ! ! R2 R(1,12) 1.0967 calculate D2E/DX2 analytically ! ! R3 R(1,13) 1.0967 calculate D2E/DX2 analytically ! ! R4 R(1,14) 1.0913 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.3519 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4172 calculate D2E/DX2 analytically ! ! R7 R(3,8) 1.3973 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4001 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0862 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4182 calculate D2E/DX2 analytically ! ! R11 R(5,10) 1.0882 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.3729 calculate D2E/DX2 analytically ! ! R13 R(6,9) 1.0825 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.2541 calculate D2E/DX2 analytically ! ! A1 A(2,1,12) 110.8943 calculate D2E/DX2 analytically ! ! A2 A(2,1,13) 110.8943 calculate D2E/DX2 analytically ! ! A3 A(2,1,14) 106.1501 calculate D2E/DX2 analytically ! ! A4 A(12,1,13) 108.9719 calculate D2E/DX2 analytically ! ! A5 A(12,1,14) 109.952 calculate D2E/DX2 analytically ! ! A6 A(13,1,14) 109.952 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 115.7985 calculate D2E/DX2 analytically ! ! A8 A(2,3,4) 118.925 calculate D2E/DX2 analytically ! ! A9 A(2,3,8) 127.1085 calculate D2E/DX2 analytically ! ! A10 A(4,3,8) 113.9664 calculate D2E/DX2 analytically ! ! A11 A(3,4,5) 121.7903 calculate D2E/DX2 analytically ! ! A12 A(3,4,11) 118.135 calculate D2E/DX2 analytically ! ! A13 A(5,4,11) 120.0747 calculate D2E/DX2 analytically ! ! A14 A(4,5,6) 122.7844 calculate D2E/DX2 analytically ! ! A15 A(4,5,10) 118.8424 calculate D2E/DX2 analytically ! ! A16 A(6,5,10) 118.3732 calculate D2E/DX2 analytically ! ! A17 A(5,6,7) 107.3897 calculate D2E/DX2 analytically ! ! A18 A(5,6,9) 123.7759 calculate D2E/DX2 analytically ! ! A19 A(7,6,9) 128.8344 calculate D2E/DX2 analytically ! ! A20 A(6,7,8) 134.9935 calculate D2E/DX2 analytically ! ! A21 A(3,8,7) 119.0758 calculate D2E/DX2 analytically ! ! D1 D(12,1,2,3) -60.6063 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,3) 60.6063 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(1,2,3,4) -180.0 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,8) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D7 D(2,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D8 D(8,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,3,4,11) -180.0 calculate D2E/DX2 analytically ! ! D10 D(2,3,8,7) 180.0 calculate D2E/DX2 analytically ! ! D11 D(4,3,8,7) 0.0 calculate D2E/DX2 analytically ! ! D12 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D13 D(3,4,5,10) 180.0 calculate D2E/DX2 analytically ! ! D14 D(11,4,5,6) -180.0 calculate D2E/DX2 analytically ! ! D15 D(11,4,5,10) 0.0 calculate D2E/DX2 analytically ! ! D16 D(4,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D17 D(4,5,6,9) 180.0 calculate D2E/DX2 analytically ! ! D18 D(10,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D19 D(10,5,6,9) 0.0 calculate D2E/DX2 analytically ! ! D20 D(5,6,7,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(9,6,7,8) 180.0 calculate D2E/DX2 analytically ! ! D22 D(6,7,8,3) 0.0 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 -0.000409 -0.000000 0.000237 2 8 0 -0.000360 -0.000000 1.424321 3 6 0 1.216796 0.000000 2.012625 4 6 0 1.294138 0.000000 3.427671 5 6 0 2.522648 0.000000 4.099195 6 6 0 3.768342 0.000000 3.421322 7 6 0 3.502519 0.000000 2.074401 8 6 0 2.460729 0.000000 1.376212 9 1 0 4.727064 0.000000 3.924027 10 1 0 2.526080 0.000000 5.187351 11 1 0 0.365632 -0.000000 3.991403 12 1 0 0.502433 0.892657 -0.390902 13 1 0 0.502433 -0.892657 -0.390902 14 1 0 -1.048647 -0.000000 -0.303275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 O 1.424083 0.000000 3 C 2.351871 1.351877 0.000000 4 C 3.663763 2.385192 1.417158 0.000000 5 C 4.813240 3.677027 2.461509 1.400065 0.000000 6 C 5.089922 4.265106 2.914586 2.474212 1.418191 7 C 4.070953 3.562690 2.286558 2.590036 2.249431 8 C 2.819664 2.461559 1.397280 2.359962 2.723687 9 H 6.143706 5.347622 3.996928 3.468623 2.211364 10 H 5.769688 4.532471 3.434109 2.148058 1.088161 11 H 4.007916 2.593041 2.154075 1.086240 2.159708 12 H 1.096666 2.084387 2.661596 4.000642 5.003906 13 H 1.096666 2.084387 2.661596 4.000642 5.003906 14 H 1.091294 2.020766 3.239696 4.405520 5.668854 6 7 8 9 10 6 C 0.000000 7 C 1.372902 0.000000 8 C 2.427412 1.254111 0.000000 9 H 1.082525 2.218249 3.409932 0.000000 10 H 2.159183 3.262498 3.811699 2.537778 0.000000 11 H 3.450134 3.676269 3.350918 4.361952 2.469378 12 H 5.098631 3.984352 2.784681 6.104338 6.000740 13 H 5.098631 3.984352 2.784681 6.104338 6.000740 14 H 6.089007 5.134828 3.890552 7.157438 6.551767 11 12 13 14 11 H 0.000000 12 H 4.474388 0.000000 13 H 4.474388 1.785313 0.000000 14 H 4.521554 1.791749 1.791749 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H4O),X(H2)] Deg. of freedom 24 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 -1.533682 -2.309509 -0.000000 2 8 0 -0.180324 -1.866298 -0.000000 3 6 0 -0.000000 -0.526502 -0.000000 4 6 0 1.320716 -0.012648 0.000000 5 6 0 1.576594 1.363836 0.000000 6 6 0 0.544729 2.336728 0.000000 7 6 0 -0.652591 1.664952 -0.000000 8 6 0 -0.991916 0.457619 -0.000000 9 1 0 0.724126 3.404284 0.000000 10 1 0 2.609651 1.705723 0.000000 11 1 0 2.145401 -0.719622 0.000000 12 1 0 -2.061881 -1.953353 0.892657 13 1 0 -2.061881 -1.953353 -0.892657 14 1 0 -1.495921 -3.400149 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9788402 1.5666412 1.2512378 Standard basis: 6-31G(d) (6D, 7F) There are 98 symmetry adapted cartesian basis functions of A' symmetry. There are 34 symmetry adapted cartesian basis functions of A" symmetry. There are 98 symmetry adapted basis functions of A' symmetry. There are 34 symmetry adapted basis functions of A" symmetry. 132 basis functions, 248 primitive gaussians, 132 cartesian basis functions 28 alpha electrons 28 beta electrons nuclear repulsion energy 324.8296820522 Hartrees. NAtoms= 14 NActive= 14 NUniq= 13 SFac= 1.16D+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= 132 RedAO= T EigKep= 7.10D-04 NBF= 98 34 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 98 34 Initial guess from the checkpoint file: "/scratch/webmo-13362/574842/Gau-21651.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") 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') Keep R1 ints in memory in symmetry-blocked form, NReq=58936945. 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) = -345.438799224 A.U. after 1 cycles NFock= 1 Conv=0.19D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 132 NBasis= 132 NAE= 28 NBE= 28 NFC= 0 NFV= 0 NROrb= 132 NOA= 28 NOB= 28 NVA= 104 NVB= 104 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 15 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=58942859. There are 42 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 42. 42 vectors produced by pass 0 Test12= 6.93D-15 2.38D-09 XBig12= 1.62D+02 7.69D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.93D-15 2.38D-09 XBig12= 6.03D+01 1.46D+00. 42 vectors produced by pass 2 Test12= 6.93D-15 2.38D-09 XBig12= 5.44D-01 1.14D-01. 42 vectors produced by pass 3 Test12= 6.93D-15 2.38D-09 XBig12= 1.45D-03 5.63D-03. 42 vectors produced by pass 4 Test12= 6.93D-15 2.38D-09 XBig12= 1.89D-06 2.37D-04. 31 vectors produced by pass 5 Test12= 6.93D-15 2.38D-09 XBig12= 1.64D-09 4.81D-06. 4 vectors produced by pass 6 Test12= 6.93D-15 2.38D-09 XBig12= 1.30D-12 1.25D-07. 1 vectors produced by pass 7 Test12= 6.93D-15 2.38D-09 XBig12= 8.80D-16 3.92D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-15 Solved reduced A of dimension 246 with 42 vectors. Isotropic polarizability for W= 0.000000 70.10 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") 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') The electronic state is 1-A'. Alpha occ. eigenvalues -- -19.18281 -10.27225 -10.24007 -10.21138 -10.20873 Alpha occ. eigenvalues -- -10.20429 -10.19153 -10.18374 -1.07105 -0.86361 Alpha occ. eigenvalues -- -0.75939 -0.74224 -0.69808 -0.59796 -0.58708 Alpha occ. eigenvalues -- -0.52009 -0.49229 -0.48341 -0.46949 -0.42395 Alpha occ. eigenvalues -- -0.39832 -0.38609 -0.38502 -0.34884 -0.32855 Alpha occ. eigenvalues -- -0.26592 -0.25700 -0.22363 Alpha virt. eigenvalues -- -0.07102 -0.00018 0.01805 0.11106 0.11735 Alpha virt. eigenvalues -- 0.13257 0.15650 0.15980 0.17219 0.18322 Alpha virt. eigenvalues -- 0.18481 0.26337 0.27512 0.30355 0.36088 Alpha virt. eigenvalues -- 0.40009 0.44388 0.47456 0.50316 0.51396 Alpha virt. eigenvalues -- 0.52361 0.55088 0.55782 0.56710 0.59212 Alpha virt. eigenvalues -- 0.60272 0.60768 0.61784 0.65720 0.66677 Alpha virt. eigenvalues -- 0.68301 0.68646 0.72398 0.74739 0.76238 Alpha virt. eigenvalues -- 0.83532 0.83766 0.84893 0.85277 0.86900 Alpha virt. eigenvalues -- 0.89581 0.91439 0.94942 0.95775 0.96847 Alpha virt. eigenvalues -- 1.03510 1.04485 1.11615 1.12074 1.14063 Alpha virt. eigenvalues -- 1.24315 1.25273 1.27883 1.35090 1.38465 Alpha virt. eigenvalues -- 1.42898 1.43883 1.45845 1.47084 1.53250 Alpha virt. eigenvalues -- 1.57781 1.57886 1.67595 1.75246 1.80341 Alpha virt. eigenvalues -- 1.81946 1.84406 1.87932 1.93214 1.96151 Alpha virt. eigenvalues -- 2.03346 2.05329 2.07468 2.10679 2.14548 Alpha virt. eigenvalues -- 2.15953 2.20224 2.20805 2.26440 2.28007 Alpha virt. eigenvalues -- 2.33371 2.35965 2.41722 2.44446 2.50677 Alpha virt. eigenvalues -- 2.56774 2.60882 2.63954 2.70494 2.72996 Alpha virt. eigenvalues -- 2.75903 2.85926 2.98531 2.99950 3.18857 Alpha virt. eigenvalues -- 3.39874 4.04456 4.07713 4.12382 4.20311 Alpha virt. eigenvalues -- 4.28990 4.35278 4.44874 4.72755 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.896145 0.241290 -0.036963 0.004284 -0.000092 -0.000004 2 O 0.241290 8.199090 0.257191 -0.053653 0.002293 0.000249 3 C -0.036963 0.257191 4.498954 0.562221 -0.009221 -0.027571 4 C 0.004284 -0.053653 0.562221 4.968123 0.550186 -0.042643 5 C -0.000092 0.002293 -0.009221 0.550186 4.910879 0.530539 6 C -0.000004 0.000249 -0.027571 -0.042643 0.530539 4.905834 7 C -0.000037 0.005165 -0.026281 -0.052878 -0.042343 0.548550 8 C -0.004569 -0.060401 0.486758 -0.082172 -0.060757 -0.065725 9 H -0.000001 0.000003 0.000105 0.003886 -0.046000 0.354284 10 H 0.000001 -0.000035 0.003965 -0.033713 0.348854 -0.044482 11 H -0.000216 -0.000060 -0.038789 0.341313 -0.041043 0.004553 12 H 0.366427 -0.035107 -0.004570 0.000185 0.000018 -0.000016 13 H 0.366427 -0.035107 -0.004570 0.000185 0.000018 -0.000016 14 H 0.380618 -0.032650 0.004667 -0.000101 0.000001 0.000001 7 8 9 10 11 12 1 C -0.000037 -0.004569 -0.000001 0.000001 -0.000216 0.366427 2 O 0.005165 -0.060401 0.000003 -0.000035 -0.000060 -0.035107 3 C -0.026281 0.486758 0.000105 0.003965 -0.038789 -0.004570 4 C -0.052878 -0.082172 0.003886 -0.033713 0.341313 0.000185 5 C -0.042343 -0.060757 -0.046000 0.348854 -0.041043 0.000018 6 C 0.548550 -0.065725 0.354284 -0.044482 0.004553 -0.000016 7 C 4.876361 0.711869 -0.038286 0.006314 0.002079 -0.000222 8 C 0.711869 5.136931 0.005541 0.001975 0.008097 0.008594 9 H -0.038286 0.005541 0.575293 -0.003188 -0.000061 -0.000000 10 H 0.006314 0.001975 -0.003188 0.579168 -0.002799 -0.000000 11 H 0.002079 0.008097 -0.000061 -0.002799 0.583132 0.000009 12 H -0.000222 0.008594 -0.000000 -0.000000 0.000009 0.578952 13 H -0.000222 0.008594 -0.000000 -0.000000 0.000009 -0.043553 14 H -0.000005 0.000500 -0.000000 -0.000000 -0.000011 -0.030989 13 14 1 C 0.366427 0.380618 2 O -0.035107 -0.032650 3 C -0.004570 0.004667 4 C 0.000185 -0.000101 5 C 0.000018 0.000001 6 C -0.000016 0.000001 7 C -0.000222 -0.000005 8 C 0.008594 0.000500 9 H -0.000000 -0.000000 10 H -0.000000 -0.000000 11 H 0.000009 -0.000011 12 H -0.043553 -0.030989 13 H 0.578952 -0.030989 14 H -0.030989 0.540775 Mulliken charges: 1 1 C -0.213309 2 O -0.488269 3 C 0.334104 4 C -0.165222 5 C -0.143332 6 C -0.163552 7 C 0.009936 8 C -0.095235 9 H 0.148423 10 H 0.143940 11 H 0.143787 12 H 0.160272 13 H 0.160272 14 H 0.168184 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.275419 2 O -0.488269 3 C 0.334104 4 C -0.021435 5 C 0.000608 6 C -0.015129 7 C 0.009936 8 C -0.095235 APT charges: 1 1 C 0.557878 2 O -0.947504 3 C 0.926853 4 C -0.207578 5 C 0.046597 6 C -0.028852 7 C 0.050929 8 C -0.473628 9 H 0.058706 10 H 0.040608 11 H 0.059278 12 H -0.036159 13 H -0.036159 14 H -0.010969 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.474590 2 O -0.947504 3 C 0.926853 4 C -0.148300 5 C 0.087205 6 C 0.029855 7 C 0.050929 8 C -0.473628 Electronic spatial extent (au): = 924.3020 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0270 Y= -0.1432 Z= -0.0000 Tot= 0.1457 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7309 YY= -39.9488 ZZ= -48.0844 XY= 5.2931 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5238 YY= 3.3059 ZZ= -4.8297 XY= 5.2931 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 7.0145 YYY= -5.0160 ZZZ= -0.0000 XYY= -4.9588 XXY= -8.3047 XXZ= -0.0000 XZZ= -2.6270 YZZ= -7.0594 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -377.0204 YYYY= -698.2121 ZZZZ= -54.6309 XXXY= -109.4059 XXXZ= 0.0000 YYYX= -87.7465 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -175.7024 XXZZ= -78.4606 YYZZ= -147.6191 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -43.0259 N-N= 3.248296820522D+02 E-N=-1.452397887210D+03 KE= 3.421904112386D+02 Symmetry A' KE= 3.290289145832D+02 Symmetry A" KE= 1.316149665543D+01 Exact polarizability: 76.750 14.692 101.578 0.000 -0.000 31.969 Approx polarizability: 133.962 20.870 191.028 0.000 0.000 46.250 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 --- -3.6021 -2.5879 -1.5099 0.0002 0.0003 0.0004 Low frequencies --- 83.7833 146.4197 227.1218 Diagonal vibrational polarizability: 5.7196679 21.6861128 31.0415334 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 -- 83.7823 146.4196 227.1218 Red. masses -- 2.4054 1.2790 3.3026 Frc consts -- 0.0099 0.0162 0.1004 IR Inten -- 6.5426 1.5107 2.5847 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.21 0.00 -0.00 0.07 -0.10 0.30 0.00 2 8 0.00 0.00 -0.15 -0.00 0.00 -0.02 0.03 -0.07 0.00 3 6 0.00 0.00 -0.09 -0.00 0.00 -0.07 0.14 -0.08 -0.00 4 6 0.00 -0.00 0.03 -0.00 -0.00 -0.05 0.10 0.01 -0.00 5 6 -0.00 -0.00 0.10 0.00 -0.00 0.03 -0.04 0.05 -0.00 6 6 -0.00 -0.00 0.06 0.00 0.00 0.08 -0.12 -0.04 0.00 7 6 0.00 -0.00 -0.07 0.00 0.00 0.01 -0.07 -0.12 0.00 8 6 -0.00 -0.00 -0.15 -0.00 0.00 -0.07 0.08 -0.15 -0.00 9 1 -0.00 -0.00 0.15 0.00 0.00 0.16 -0.20 -0.02 0.00 10 1 -0.00 0.00 0.21 0.00 -0.00 0.07 -0.07 0.14 0.00 11 1 0.00 0.00 0.09 -0.00 -0.00 -0.07 0.17 0.10 -0.00 12 1 0.32 -0.23 0.49 -0.10 0.47 -0.18 0.01 0.46 -0.00 13 1 -0.32 0.23 0.49 0.10 -0.47 -0.18 0.01 0.46 0.00 14 1 -0.00 0.00 -0.09 0.00 -0.00 0.64 -0.42 0.29 0.00 4 5 6 A" A' A" Frequencies -- 240.6479 406.8722 431.8991 Red. masses -- 3.8091 7.8616 9.9120 Frc consts -- 0.1300 0.7668 1.0894 IR Inten -- 0.2082 44.7735 2.0885 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.00 -0.02 -0.19 -0.22 0.00 0.00 0.00 -0.00 2 8 -0.00 0.00 0.29 -0.13 -0.21 -0.00 0.00 0.00 -0.04 3 6 -0.00 0.00 -0.07 0.11 -0.19 0.00 -0.00 0.00 0.16 4 6 -0.00 -0.00 -0.22 0.06 0.04 0.00 -0.00 -0.00 0.26 5 6 0.00 -0.00 -0.03 -0.08 0.12 -0.00 0.00 -0.00 -0.25 6 6 0.00 0.00 0.20 -0.03 0.16 -0.00 0.00 -0.00 -0.14 7 6 0.00 0.00 -0.01 -0.15 0.28 0.00 0.00 -0.00 0.58 8 6 -0.00 0.00 -0.22 0.49 0.12 -0.00 -0.00 -0.00 -0.54 9 1 0.00 0.00 0.53 0.06 0.15 -0.00 -0.00 -0.00 -0.00 10 1 0.00 -0.00 0.04 -0.07 0.11 -0.00 0.00 -0.00 -0.35 11 1 -0.00 -0.00 -0.29 0.22 0.20 0.00 -0.00 -0.00 0.25 12 1 -0.10 -0.33 0.05 -0.19 -0.25 0.01 0.00 0.04 -0.02 13 1 0.10 0.33 0.05 -0.19 -0.25 -0.01 -0.00 -0.04 -0.02 14 1 0.00 -0.00 -0.41 -0.16 -0.22 0.00 0.00 0.00 0.05 7 8 9 A' A" A' Frequencies -- 491.1104 551.5175 603.2777 Red. masses -- 5.8091 4.0416 5.6467 Frc consts -- 0.8255 0.7243 1.2108 IR Inten -- 32.4877 0.0274 17.0266 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 -0.15 -0.00 -0.00 -0.00 -0.01 -0.05 -0.07 -0.00 2 8 -0.17 -0.01 -0.00 -0.00 -0.00 -0.06 -0.18 0.27 -0.00 3 6 0.05 -0.00 0.00 0.00 -0.00 0.14 0.15 0.14 0.00 4 6 0.09 0.17 0.00 0.00 -0.00 0.17 0.29 -0.05 -0.00 5 6 0.09 0.23 -0.00 -0.00 -0.00 -0.29 0.12 -0.04 0.00 6 6 0.01 0.16 0.00 -0.00 -0.00 0.30 -0.09 -0.24 -0.00 7 6 0.32 -0.27 0.00 -0.00 0.00 -0.22 -0.23 -0.00 0.00 8 6 -0.12 -0.15 -0.00 0.00 0.00 0.00 0.04 -0.05 -0.00 9 1 -0.28 0.21 0.00 0.00 -0.00 0.34 -0.09 -0.24 0.00 10 1 0.08 0.26 -0.00 -0.00 0.00 -0.72 0.02 0.25 0.00 11 1 0.20 0.30 0.00 0.00 0.00 0.29 0.24 -0.11 -0.00 12 1 -0.24 -0.24 0.00 0.01 0.04 -0.02 -0.20 -0.30 0.01 13 1 -0.24 -0.24 -0.00 -0.01 -0.04 -0.02 -0.20 -0.30 -0.01 14 1 0.00 -0.14 -0.00 -0.00 -0.00 0.04 0.40 -0.05 -0.00 10 11 12 A" A" A' Frequencies -- 620.2938 742.8596 779.6154 Red. masses -- 4.4929 1.1846 6.7721 Frc consts -- 1.0185 0.3852 2.4251 IR Inten -- 3.6649 60.8209 1.0034 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.01 0.00 0.00 -0.00 -0.10 -0.06 -0.00 2 8 0.00 -0.00 -0.11 -0.00 0.00 -0.01 0.09 -0.23 -0.00 3 6 -0.00 -0.00 0.49 -0.00 -0.00 0.01 -0.07 0.02 -0.00 4 6 -0.00 0.00 -0.19 -0.00 0.00 -0.02 -0.03 0.23 0.00 5 6 -0.00 0.00 0.10 -0.00 0.00 -0.08 0.43 0.18 -0.00 6 6 0.00 0.00 -0.04 -0.00 0.00 -0.08 0.08 -0.23 0.00 7 6 0.00 -0.00 -0.09 0.00 -0.00 -0.00 -0.23 0.10 -0.00 8 6 -0.00 -0.00 -0.10 0.00 -0.00 0.05 -0.18 0.06 0.00 9 1 -0.00 0.00 0.24 -0.00 0.00 0.74 -0.06 -0.20 0.00 10 1 0.00 -0.00 0.24 -0.00 0.00 0.51 0.40 0.25 0.00 11 1 -0.00 -0.00 -0.75 -0.00 -0.00 0.42 -0.20 0.02 -0.00 12 1 0.04 0.05 -0.01 -0.01 0.00 -0.01 -0.00 0.10 -0.01 13 1 -0.04 -0.05 -0.01 0.01 -0.00 -0.01 -0.00 0.10 0.01 14 1 -0.00 0.00 0.07 -0.00 0.00 0.01 -0.41 -0.07 0.00 13 14 15 A" A' A" Frequencies -- 857.8230 910.8229 928.5103 Red. masses -- 1.3472 5.6374 1.3151 Frc consts -- 0.5841 2.7555 0.6680 IR Inten -- 6.3926 36.6223 0.5930 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 -0.00 -0.11 -0.08 0.00 0.00 -0.00 -0.00 2 8 0.00 -0.00 -0.01 0.11 -0.15 0.00 -0.00 -0.00 0.01 3 6 0.00 0.00 0.06 0.07 0.09 0.00 0.00 0.00 -0.02 4 6 0.00 -0.00 -0.14 0.36 -0.20 -0.00 0.00 -0.00 0.08 5 6 -0.00 -0.00 -0.03 -0.12 -0.05 0.00 -0.00 -0.00 -0.13 6 6 0.00 0.00 0.08 -0.01 0.15 -0.00 -0.00 0.00 0.06 7 6 -0.00 0.00 0.02 -0.01 0.12 0.00 0.00 0.00 -0.01 8 6 -0.00 0.00 -0.02 -0.33 0.13 -0.00 -0.00 0.00 0.01 9 1 0.00 -0.00 -0.58 0.27 0.10 0.00 0.00 0.00 -0.33 10 1 -0.00 0.00 0.29 -0.23 0.29 -0.00 -0.00 0.00 0.79 11 1 0.00 0.00 0.74 0.45 -0.10 -0.00 0.00 -0.00 -0.49 12 1 -0.00 -0.00 -0.00 -0.01 0.08 -0.01 0.00 -0.00 0.00 13 1 0.00 0.00 -0.00 -0.01 0.08 0.01 -0.00 0.00 0.00 14 1 -0.00 -0.00 -0.00 -0.37 -0.09 -0.00 -0.00 -0.00 -0.00 16 17 18 A' A' A' Frequencies -- 1039.6397 1081.4018 1149.8579 Red. masses -- 2.4705 3.6351 1.7206 Frc consts -- 1.5732 2.5046 1.3403 IR Inten -- 2.8062 77.3311 24.4029 Atom AN X Y Z X Y Z X Y Z 1 6 -0.12 -0.04 0.00 -0.27 -0.09 0.00 0.04 -0.03 -0.00 2 8 0.09 0.03 -0.00 0.26 0.09 -0.00 -0.02 -0.02 0.00 3 6 0.08 0.04 -0.00 0.00 0.13 -0.00 -0.08 0.05 0.00 4 6 -0.06 0.15 0.00 -0.04 -0.03 0.00 0.01 -0.02 -0.00 5 6 -0.18 -0.02 -0.00 0.04 -0.08 -0.00 -0.04 0.04 0.00 6 6 0.11 -0.15 -0.00 -0.11 0.03 0.00 -0.06 -0.13 0.00 7 6 0.02 -0.02 0.00 0.05 -0.03 -0.00 0.13 -0.01 -0.00 8 6 -0.01 -0.01 -0.00 0.11 -0.00 0.00 0.08 0.07 0.00 9 1 0.67 -0.26 0.00 -0.54 0.10 -0.00 -0.04 -0.15 -0.00 10 1 -0.20 0.00 0.00 0.09 -0.24 0.00 -0.31 0.81 -0.00 11 1 0.21 0.48 -0.00 -0.38 -0.41 -0.00 -0.17 -0.23 0.00 12 1 -0.10 -0.06 0.01 -0.18 -0.05 0.02 0.07 0.10 -0.03 13 1 -0.10 -0.06 -0.01 -0.18 -0.05 -0.02 0.07 0.10 0.03 14 1 -0.02 -0.03 -0.00 -0.19 -0.08 0.00 -0.22 -0.04 0.00 19 20 21 A' A" A' Frequencies -- 1171.6559 1185.6094 1227.0902 Red. masses -- 1.4692 1.2631 1.5005 Frc consts -- 1.1884 1.0461 1.3312 IR Inten -- 0.7945 0.8221 18.0863 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.05 0.00 0.00 -0.00 -0.13 -0.04 0.13 -0.00 2 8 -0.03 -0.01 -0.00 -0.00 0.00 0.06 0.03 -0.09 0.00 3 6 -0.07 0.04 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 4 6 0.05 0.06 -0.00 0.00 0.00 -0.00 0.00 -0.01 0.00 5 6 -0.01 -0.09 0.00 -0.00 -0.00 -0.00 -0.01 -0.01 -0.00 6 6 -0.06 -0.07 -0.00 -0.00 0.00 0.00 -0.01 -0.06 -0.00 7 6 0.06 0.02 0.00 -0.00 -0.00 0.00 0.05 0.03 0.00 8 6 0.02 0.06 -0.00 -0.00 -0.00 -0.00 -0.02 0.07 -0.00 9 1 -0.46 -0.01 0.00 -0.00 0.00 0.01 -0.37 -0.01 0.00 10 1 0.09 -0.39 0.00 0.00 -0.00 -0.00 -0.05 0.09 0.00 11 1 0.43 0.51 -0.00 0.00 0.00 0.02 0.13 0.14 -0.00 12 1 0.10 0.14 -0.03 0.63 0.14 0.18 -0.21 -0.34 0.09 13 1 0.10 0.14 0.03 -0.63 -0.14 0.18 -0.21 -0.34 -0.09 14 1 -0.28 -0.06 -0.00 -0.00 -0.00 0.27 0.64 0.16 0.00 22 23 24 A' A' A' Frequencies -- 1296.5464 1310.0496 1449.8099 Red. masses -- 2.7588 2.6503 2.0580 Frc consts -- 2.7324 2.6799 2.5487 IR Inten -- 67.7779 202.8615 173.6220 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 0.00 0.06 0.05 -0.00 0.08 0.04 -0.00 2 8 -0.08 -0.07 -0.00 -0.06 -0.14 -0.00 0.00 -0.04 0.00 3 6 0.27 0.10 -0.00 0.01 0.19 -0.00 -0.04 0.17 0.00 4 6 -0.07 -0.01 -0.00 0.07 0.15 0.00 -0.05 -0.03 0.00 5 6 -0.12 0.07 0.00 0.01 -0.09 -0.00 0.02 -0.08 -0.00 6 6 0.11 -0.09 0.00 -0.18 0.03 0.00 0.13 0.08 -0.00 7 6 0.01 0.00 -0.00 0.05 -0.02 -0.00 -0.09 -0.04 0.00 8 6 -0.05 0.08 0.00 0.04 -0.02 0.00 0.06 -0.11 -0.00 9 1 -0.66 0.04 -0.00 0.61 -0.11 -0.00 -0.19 0.14 0.00 10 1 -0.00 -0.33 -0.00 0.10 -0.41 -0.00 -0.13 0.37 0.00 11 1 -0.36 -0.34 0.00 -0.35 -0.33 0.00 0.19 0.27 -0.00 12 1 -0.00 0.02 -0.04 -0.10 -0.16 0.00 -0.28 -0.29 -0.06 13 1 -0.00 0.02 0.04 -0.10 -0.16 -0.00 -0.28 -0.29 0.06 14 1 -0.22 -0.04 0.00 0.01 0.04 0.00 -0.50 0.01 -0.00 25 26 27 A' A' A" Frequencies -- 1483.6713 1491.5263 1512.9461 Red. masses -- 3.4604 2.3428 1.0478 Frc consts -- 4.4880 3.0707 1.4131 IR Inten -- 39.6998 4.7112 6.2427 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 -0.00 -0.06 -0.03 0.00 0.00 -0.00 -0.06 2 8 -0.04 -0.01 -0.00 -0.03 -0.03 -0.00 0.00 0.00 -0.01 3 6 0.25 -0.01 -0.00 -0.07 0.02 -0.00 -0.00 -0.00 -0.00 4 6 -0.19 0.02 0.00 0.11 0.18 0.00 0.00 0.00 0.00 5 6 0.15 -0.25 -0.00 -0.07 -0.15 -0.00 -0.00 -0.00 0.00 6 6 -0.14 0.08 -0.00 0.16 0.04 0.00 0.00 -0.00 0.00 7 6 0.04 0.06 0.00 -0.06 0.02 -0.00 -0.00 0.00 0.00 8 6 -0.07 0.03 -0.00 0.01 -0.09 0.00 -0.00 -0.00 0.00 9 1 0.03 0.06 -0.00 -0.38 0.14 -0.00 -0.00 0.00 -0.00 10 1 -0.15 0.65 0.00 -0.20 0.20 0.00 -0.00 -0.00 -0.00 11 1 0.05 0.34 -0.00 -0.26 -0.24 0.00 -0.00 -0.00 -0.00 12 1 0.04 0.25 -0.09 0.26 0.25 0.07 -0.14 -0.45 0.07 13 1 0.04 0.25 0.09 0.26 0.25 -0.07 0.14 0.45 0.07 14 1 0.25 -0.03 0.00 0.49 0.00 -0.00 0.00 -0.00 0.73 28 29 30 A' A' A' Frequencies -- 1527.5046 1545.8467 2011.5756 Red. masses -- 1.0709 2.3180 11.3350 Frc consts -- 1.4722 3.2637 27.0237 IR Inten -- 32.5498 162.1476 74.8535 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.00 -0.08 -0.04 -0.00 -0.01 -0.00 -0.00 2 8 -0.01 0.01 -0.00 -0.03 -0.08 -0.00 -0.01 0.01 0.00 3 6 0.03 -0.01 -0.00 -0.02 0.22 -0.00 0.01 0.08 0.00 4 6 -0.01 0.01 -0.00 -0.08 -0.15 0.00 -0.06 -0.10 0.00 5 6 0.01 -0.03 0.00 0.02 0.10 -0.00 -0.03 0.13 -0.00 6 6 -0.01 0.01 -0.00 0.01 0.00 -0.00 -0.06 -0.12 -0.00 7 6 0.00 0.00 0.00 -0.04 -0.07 0.00 0.26 0.65 0.00 8 6 -0.01 0.00 -0.00 0.07 -0.02 -0.00 -0.10 -0.62 -0.00 9 1 -0.00 0.01 -0.00 0.14 -0.02 0.00 -0.16 -0.14 0.00 10 1 -0.02 0.05 -0.00 0.09 -0.08 0.00 0.04 -0.09 0.00 11 1 -0.02 0.01 -0.00 0.27 0.25 -0.00 0.04 0.00 -0.00 12 1 0.43 -0.33 0.40 0.37 0.27 0.14 0.02 -0.00 0.02 13 1 0.43 -0.33 -0.40 0.37 0.27 -0.14 0.02 -0.00 -0.02 14 1 -0.29 0.01 0.00 0.52 -0.01 0.00 -0.01 -0.01 0.00 31 32 33 A' A" A' Frequencies -- 3040.8769 3103.8869 3164.9855 Red. masses -- 1.0327 1.1068 1.1022 Frc consts -- 5.6264 6.2823 6.5053 IR Inten -- 43.0474 35.1346 25.7957 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.01 -0.00 -0.00 -0.00 -0.09 0.02 -0.09 0.00 2 8 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 0.00 -0.00 4 6 0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 5 6 0.00 -0.00 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 -0.00 6 6 -0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 7 6 0.00 -0.00 -0.00 -0.00 -0.00 -0.00 0.00 0.00 -0.00 8 6 -0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 9 1 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 10 1 -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 0.00 0.00 -0.00 0.00 -0.00 12 1 -0.30 0.21 0.55 -0.33 0.24 0.57 -0.10 0.06 0.20 13 1 -0.30 0.21 -0.55 0.33 -0.24 0.57 -0.10 0.06 -0.20 14 1 0.02 -0.35 -0.00 -0.00 0.00 -0.02 -0.04 0.94 0.00 34 35 36 A' A' A' Frequencies -- 3181.4592 3209.2445 3246.4891 Red. masses -- 1.0871 1.0920 1.0941 Frc consts -- 6.4830 6.6266 6.7941 IR Inten -- 8.0184 4.6385 7.5110 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 8 -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 0.00 0.00 4 6 0.02 -0.01 0.00 -0.06 0.06 -0.00 -0.00 0.00 -0.00 5 6 -0.08 -0.03 -0.00 -0.02 -0.01 0.00 -0.01 -0.00 0.00 6 6 0.00 0.01 0.00 0.00 0.00 -0.00 -0.01 -0.09 -0.00 7 6 0.00 0.00 -0.00 0.00 -0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 -0.00 9 1 -0.02 -0.10 -0.00 -0.01 -0.06 0.00 0.16 0.98 0.00 10 1 0.90 0.30 -0.00 0.27 0.09 0.00 0.11 0.03 0.00 11 1 -0.23 0.19 0.00 0.72 -0.62 -0.00 0.02 -0.02 -0.00 12 1 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 13 1 -0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 14 1 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 8 and mass 15.99491 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 6 and mass 12.00000 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Molecular mass: 106.04186 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 301.854730 1151.981177 1442.364630 X 0.409483 0.912318 0.000000 Y 0.912318 -0.409483 0.000000 Z -0.000000 -0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.28694 0.07519 0.06005 Rotational constants (GHZ): 5.97884 1.56664 1.25124 Zero-point vibrational energy 283839.4 (Joules/Mol) 67.83925 (Kcal/Mol) Warning -- explicit consideration of 10 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 120.54 210.67 326.78 346.24 585.40 (Kelvin) 621.41 706.60 793.51 867.98 892.46 1068.81 1121.69 1234.22 1310.47 1335.92 1495.81 1555.90 1654.39 1685.75 1705.83 1765.51 1865.44 1884.87 2085.95 2134.67 2145.97 2176.79 2197.74 2224.13 2894.21 4375.14 4465.80 4553.71 4577.41 4617.39 4670.97 Zero-point correction= 0.108109 (Hartree/Particle) Thermal correction to Energy= 0.115212 Thermal correction to Enthalpy= 0.116157 Thermal correction to Gibbs Free Energy= 0.076697 Sum of electronic and zero-point Energies= -345.330690 Sum of electronic and thermal Energies= -345.323587 Sum of electronic and thermal Enthalpies= -345.322643 Sum of electronic and thermal Free Energies= -345.362102 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 72.297 25.877 83.049 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.893 Rotational 0.889 2.981 27.708 Vibrational 70.519 19.916 15.448 Vibration 1 0.601 1.960 3.800 Vibration 2 0.617 1.907 2.718 Vibration 3 0.651 1.800 1.902 Vibration 4 0.658 1.778 1.798 Vibration 5 0.772 1.455 0.938 Vibration 6 0.793 1.401 0.852 Vibration 7 0.847 1.270 0.681 Vibration 8 0.907 1.136 0.541 Vibration 9 0.962 1.025 0.444 Vibration 10 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.526877D-35 -35.278291 -81.231267 Total V=0 0.280691D+15 14.448228 33.268275 Vib (Bot) 0.484210D-48 -48.314966 -111.249320 Vib (Bot) 1 0.245660D+01 0.390335 0.898780 Vib (Bot) 2 0.138626D+01 0.141845 0.326611 Vib (Bot) 3 0.868278D+00 -0.061341 -0.141244 Vib (Bot) 4 0.814562D+00 -0.089076 -0.205105 Vib (Bot) 5 0.435849D+00 -0.360663 -0.830458 Vib (Bot) 6 0.402826D+00 -0.394883 -0.909251 Vib (Bot) 7 0.337287D+00 -0.472001 -1.086822 Vib (Bot) 8 0.284132D+00 -0.546480 -1.258318 Vib (Bot) 9 0.246679D+00 -0.607868 -1.399668 Vib (Bot) 10 0.235687D+00 -0.627665 -1.445251 Vib (V=0) 0.257961D+02 1.411554 3.250222 Vib (V=0) 1 0.300697D+01 0.478129 1.100933 Vib (V=0) 2 0.197368D+01 0.295276 0.679898 Vib (V=0) 3 0.150195D+01 0.176656 0.406765 Vib (V=0) 4 0.145578D+01 0.163095 0.375540 Vib (V=0) 5 0.116330D+01 0.065691 0.151259 Vib (V=0) 6 0.114208D+01 0.057697 0.132852 Vib (V=0) 7 0.110313D+01 0.042626 0.098149 Vib (V=0) 8 0.107509D+01 0.031446 0.072406 Vib (V=0) 9 0.105754D+01 0.024297 0.055945 Vib (V=0) 10 0.105276D+01 0.022331 0.051419 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.429210D+08 7.632670 17.574872 Rotational 0.253516D+06 5.404005 12.443181 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000162082 -0.000000000 0.000025012 2 8 -0.000007984 -0.000000000 -0.000032401 3 6 -0.000011639 -0.000000000 0.000022198 4 6 -0.000006581 -0.000000000 -0.000013105 5 6 0.000018981 0.000000000 -0.000005260 6 6 -0.000012486 -0.000000000 0.000024675 7 6 -0.000001494 0.000000000 -0.000018166 8 6 0.000010751 0.000000000 -0.000001365 9 1 0.000001872 0.000000000 -0.000004711 10 1 -0.000002549 -0.000000000 0.000000894 11 1 0.000000312 0.000000000 0.000000549 12 1 0.000066117 0.000002563 -0.000024528 13 1 0.000066117 -0.000002563 -0.000024528 14 1 0.000040664 0.000000000 0.000050735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162082 RMS 0.000032614 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000057575 RMS 0.000017586 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 --- 0.00309 0.00695 0.01127 0.01631 0.01800 Eigenvalues --- 0.02270 0.02842 0.03142 0.04303 0.06458 Eigenvalues --- 0.08840 0.08960 0.10430 0.11219 0.11912 Eigenvalues --- 0.13451 0.18618 0.18971 0.19259 0.20260 Eigenvalues --- 0.20628 0.25237 0.30364 0.33353 0.33548 Eigenvalues --- 0.35001 0.35859 0.36045 0.36596 0.37440 Eigenvalues --- 0.39850 0.41369 0.46870 0.50213 0.51608 Eigenvalues --- 0.81039 Angle between quadratic step and forces= 28.42 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00014496 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.78D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69113 -0.00003 0.00000 -0.00008 -0.00008 2.69105 R2 2.07240 0.00004 0.00000 0.00015 0.00015 2.07255 R3 2.07240 0.00004 0.00000 0.00015 0.00015 2.07255 R4 2.06225 -0.00005 0.00000 -0.00019 -0.00019 2.06206 R5 2.55468 0.00000 0.00000 -0.00000 -0.00000 2.55467 R6 2.67804 -0.00001 0.00000 -0.00005 -0.00005 2.67799 R7 2.64048 0.00001 0.00000 0.00004 0.00004 2.64052 R8 2.64574 0.00001 0.00000 0.00004 0.00004 2.64578 R9 2.05270 -0.00000 0.00000 0.00000 0.00000 2.05270 R10 2.67999 -0.00001 0.00000 -0.00005 -0.00005 2.67994 R11 2.05633 0.00000 0.00000 0.00000 0.00000 2.05633 R12 2.59441 0.00001 0.00000 0.00005 0.00005 2.59446 R13 2.04568 -0.00000 0.00000 -0.00000 -0.00000 2.04567 R14 2.36993 -0.00001 0.00000 -0.00001 -0.00001 2.36991 A1 1.93547 0.00001 0.00000 0.00003 0.00003 1.93551 A2 1.93547 0.00001 0.00000 0.00003 0.00003 1.93551 A3 1.85267 -0.00004 0.00000 -0.00014 -0.00014 1.85253 A4 1.90192 -0.00006 0.00000 -0.00066 -0.00066 1.90126 A5 1.91903 0.00004 0.00000 0.00039 0.00039 1.91941 A6 1.91903 0.00004 0.00000 0.00039 0.00039 1.91941 A7 2.02107 -0.00000 0.00000 0.00004 0.00004 2.02110 A8 2.07563 0.00001 0.00000 0.00006 0.00006 2.07569 A9 2.21846 -0.00001 0.00000 -0.00005 -0.00005 2.21841 A10 1.98909 0.00000 0.00000 -0.00001 -0.00001 1.98908 A11 2.12564 -0.00000 0.00000 -0.00000 -0.00000 2.12564 A12 2.06185 0.00000 0.00000 0.00002 0.00002 2.06186 A13 2.09570 -0.00000 0.00000 -0.00002 -0.00002 2.09568 A14 2.14299 0.00000 0.00000 0.00001 0.00001 2.14300 A15 2.07419 -0.00000 0.00000 -0.00004 -0.00004 2.07416 A16 2.06600 0.00000 0.00000 0.00003 0.00003 2.06603 A17 1.87430 0.00000 0.00000 0.00002 0.00002 1.87432 A18 2.16030 0.00000 0.00000 0.00005 0.00005 2.16035 A19 2.24858 -0.00001 0.00000 -0.00007 -0.00007 2.24851 A20 2.35608 -0.00000 0.00000 -0.00004 -0.00004 2.35604 A21 2.07826 0.00000 0.00000 0.00002 0.00002 2.07829 D1 -1.05778 0.00003 0.00000 0.00040 0.00040 -1.05738 D2 1.05778 -0.00003 0.00000 -0.00040 -0.00040 1.05738 D3 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D4 3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D5 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 D6 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D7 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 D8 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D9 -3.14159 -0.00000 0.00000 -0.00000 -0.00000 3.14159 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 D12 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D13 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D14 -3.14159 -0.00000 0.00000 0.00000 -0.00000 3.14159 D15 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 D16 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 D17 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D18 3.14159 0.00000 0.00000 0.00000 -0.00000 3.14159 D19 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D22 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000058 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000557 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-6.370950D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4241 -DE/DX = 0.0 ! ! R2 R(1,12) 1.0967 -DE/DX = 0.0 ! ! R3 R(1,13) 1.0967 -DE/DX = 0.0 ! ! R4 R(1,14) 1.0913 -DE/DX = -0.0001 ! ! R5 R(2,3) 1.3519 -DE/DX = 0.0 ! ! R6 R(3,4) 1.4172 -DE/DX = 0.0 ! ! R7 R(3,8) 1.3973 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4001 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0862 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4182 -DE/DX = 0.0 ! ! R11 R(5,10) 1.0882 -DE/DX = 0.0 ! ! R12 R(6,7) 1.3729 -DE/DX = 0.0 ! ! R13 R(6,9) 1.0825 -DE/DX = 0.0 ! ! R14 R(7,8) 1.2541 -DE/DX = 0.0 ! ! A1 A(2,1,12) 110.8943 -DE/DX = 0.0 ! ! A2 A(2,1,13) 110.8943 -DE/DX = 0.0 ! ! A3 A(2,1,14) 106.1501 -DE/DX = 0.0 ! ! A4 A(12,1,13) 108.9719 -DE/DX = -0.0001 ! ! A5 A(12,1,14) 109.952 -DE/DX = 0.0 ! ! A6 A(13,1,14) 109.952 -DE/DX = 0.0 ! ! A7 A(1,2,3) 115.7985 -DE/DX = 0.0 ! ! A8 A(2,3,4) 118.925 -DE/DX = 0.0 ! ! A9 A(2,3,8) 127.1085 -DE/DX = 0.0 ! ! A10 A(4,3,8) 113.9664 -DE/DX = 0.0 ! ! A11 A(3,4,5) 121.7903 -DE/DX = 0.0 ! ! A12 A(3,4,11) 118.135 -DE/DX = 0.0 ! ! A13 A(5,4,11) 120.0747 -DE/DX = 0.0 ! ! A14 A(4,5,6) 122.7844 -DE/DX = 0.0 ! ! A15 A(4,5,10) 118.8424 -DE/DX = 0.0 ! ! A16 A(6,5,10) 118.3732 -DE/DX = 0.0 ! ! A17 A(5,6,7) 107.3897 -DE/DX = 0.0 ! ! A18 A(5,6,9) 123.7759 -DE/DX = 0.0 ! ! A19 A(7,6,9) 128.8344 -DE/DX = 0.0 ! ! A20 A(6,7,8) 134.9935 -DE/DX = 0.0 ! ! A21 A(3,8,7) 119.0758 -DE/DX = 0.0 ! ! D1 D(12,1,2,3) -60.6063 -DE/DX = 0.0 ! ! D2 D(13,1,2,3) 60.6063 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(1,2,3,4) 180.0 -DE/DX = 0.0 ! ! D5 D(1,2,3,8) 0.0 -DE/DX = 0.0 ! ! D6 D(2,3,4,5) 180.0 -DE/DX = 0.0 ! ! D7 D(2,3,4,11) 0.0 -DE/DX = 0.0 ! ! D8 D(8,3,4,5) 0.0 -DE/DX = 0.0 ! ! D9 D(8,3,4,11) 180.0 -DE/DX = 0.0 ! ! D10 D(2,3,8,7) 180.0 -DE/DX = 0.0 ! ! D11 D(4,3,8,7) 0.0 -DE/DX = 0.0 ! ! D12 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D13 D(3,4,5,10) 180.0 -DE/DX = 0.0 ! ! D14 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D15 D(11,4,5,10) 0.0 -DE/DX = 0.0 ! ! D16 D(4,5,6,7) 0.0 -DE/DX = 0.0 ! ! D17 D(4,5,6,9) 180.0 -DE/DX = 0.0 ! ! D18 D(10,5,6,7) 180.0 -DE/DX = 0.0 ! ! D19 D(10,5,6,9) 0.0 -DE/DX = 0.0 ! ! D20 D(5,6,7,8) 0.0 -DE/DX = 0.0 ! ! D21 D(9,6,7,8) 180.0 -DE/DX = 0.0 ! ! D22 D(6,7,8,3) 0.0 -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 0.573404D-01 0.145745D+00 0.486152D+00 x -0.568533D-01 -0.144507D+00 -0.482023D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z -0.745805D-02 -0.189565D-01 -0.632320D-01 Dipole polarizability, Alpha (input orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.700988D+02 0.103876D+02 0.115577D+02 aniso 0.661895D+02 0.980827D+01 0.109132D+02 xx 0.904835D+02 0.134083D+02 0.149187D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.319692D+02 0.473734D+01 0.527100D+01 zx 0.191886D+02 0.284346D+01 0.316377D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.878439D+02 0.130171D+02 0.144835D+02 ---------------------------------------------------------------------- Dipole orientation: 6 -0.00054519 0.00000000 0.00070889 8 -2.66879999 0.00000004 -0.34940899 6 -3.47192704 0.00000005 -2.77456057 6 -6.10425120 0.00000009 -3.26727853 6 -7.06051265 0.00000010 -5.73415927 6 -5.48422041 0.00000008 -7.90156753 6 -3.02586644 0.00000004 -7.07244279 6 -1.97374987 0.00000003 -4.94886051 1 -6.19048136 0.00000009 -9.82145899 1 -9.09851705 0.00000013 -6.00804672 1 -7.38871748 0.00000011 -1.66612090 1 0.85591495 -1.68687664 -0.84531630 1 0.85591500 1.68687662 -0.84531630 1 0.31049227 -0.00000000 2.03936492 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.573404D-01 0.145745D+00 0.486152D+00 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.573404D-01 0.145745D+00 0.486152D+00 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 0.700988D+02 0.103876D+02 0.115577D+02 aniso 0.661895D+02 0.980827D+01 0.109132D+02 xx 0.829394D+02 0.122903D+02 0.136749D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.319692D+02 0.473734D+01 0.527100D+01 zx 0.181990D+02 0.269681D+01 0.300060D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.953880D+02 0.141350D+02 0.157274D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-7\Freq\RB3LYP\6-31G(d)\C7H6O1\BESSELMAN\16-Feb-2021 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C7H6O 2-methoxybenzyne Cs\\0,1\C,-0.0004094662,-0.0000000006,0.000 2372602\O,-0.0003598483,-0.0000000045,1.4243205054\C,1.2167958422,0.00 00000084,2.0126254212\C,1.2941381934,0.0000000055,3.4276713991\C,2.522 6484716,0.0000000183,4.0991953182\C,3.7683418092,0.0000000349,3.421321 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HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 7 minutes 19.9 seconds. Elapsed time: 0 days 0 hours 0 minutes 37.1 seconds. File lengths (MBytes): RWF= 33 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 16 21:25:41 2021.