Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/106813/Gau-595761.inp" -scrdir="/scratch/webmo-1704971/106813/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 595762. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). 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The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 13-Feb-2024 ****************************************** -------------------------------------------- #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 benzaldehyde ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 H 6 B6 1 A5 2 D4 0 C 5 B7 6 A6 1 D5 0 O 8 B8 5 A7 6 D6 0 H 8 B9 5 A8 6 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 H 2 B12 1 A11 6 D10 0 H 1 B13 2 A12 3 D11 0 Variables: B1 1.4245 B2 1.4245 B3 1.4245 B4 1.4245 B5 1.4245 B6 1.09 B7 1.54 B8 1.275 B9 1.09 B10 1.09 B11 1.09 B12 1.09 B13 1.09 A1 120. A2 120. A3 120. A4 120. A5 120. A6 120. A7 120. A8 120. A9 120. A10 120. A11 120. A12 120. D1 0. D2 0. D3 0. D4 180. D5 180. D6 0. D7 180. D8 180. D9 180. D10 180. D11 180. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4245 estimate D2E/DX2 ! ! R2 R(1,6) 1.4245 estimate D2E/DX2 ! ! R3 R(1,14) 1.09 estimate D2E/DX2 ! ! R4 R(2,3) 1.4245 estimate D2E/DX2 ! ! R5 R(2,13) 1.09 estimate D2E/DX2 ! ! R6 R(3,4) 1.4245 estimate D2E/DX2 ! ! R7 R(3,12) 1.09 estimate D2E/DX2 ! ! R8 R(4,5) 1.4245 estimate D2E/DX2 ! ! R9 R(4,11) 1.09 estimate D2E/DX2 ! ! R10 R(5,6) 1.4245 estimate D2E/DX2 ! ! R11 R(5,8) 1.54 estimate D2E/DX2 ! ! R12 R(6,7) 1.09 estimate D2E/DX2 ! ! R13 R(8,9) 1.275 estimate D2E/DX2 ! ! R14 R(8,10) 1.09 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,14) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,14) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,13) 120.0 estimate D2E/DX2 ! ! A6 A(3,2,13) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,12) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,12) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A11 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A12 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A13 A(4,5,6) 120.0 estimate D2E/DX2 ! ! A14 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A15 A(6,5,8) 120.0 estimate D2E/DX2 ! ! A16 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A17 A(1,6,7) 120.0 estimate D2E/DX2 ! ! A18 A(5,6,7) 120.0 estimate D2E/DX2 ! ! A19 A(5,8,9) 120.0 estimate D2E/DX2 ! ! A20 A(5,8,10) 120.0 estimate D2E/DX2 ! ! A21 A(9,8,10) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,2,13) 180.0 estimate D2E/DX2 ! ! D3 D(14,1,2,3) 180.0 estimate D2E/DX2 ! ! D4 D(14,1,2,13) 0.0 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D6 D(2,1,6,7) 180.0 estimate D2E/DX2 ! ! D7 D(14,1,6,5) 180.0 estimate D2E/DX2 ! ! D8 D(14,1,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(1,2,3,4) 0.0 estimate D2E/DX2 ! ! D10 D(1,2,3,12) 180.0 estimate D2E/DX2 ! ! D11 D(13,2,3,4) 180.0 estimate D2E/DX2 ! ! D12 D(13,2,3,12) 0.0 estimate D2E/DX2 ! ! D13 D(2,3,4,5) 0.0 estimate D2E/DX2 ! ! D14 D(2,3,4,11) 180.0 estimate D2E/DX2 ! ! D15 D(12,3,4,5) 180.0 estimate D2E/DX2 ! ! D16 D(12,3,4,11) 0.0 estimate D2E/DX2 ! ! D17 D(3,4,5,6) 0.0 estimate D2E/DX2 ! ! D18 D(3,4,5,8) 180.0 estimate D2E/DX2 ! ! D19 D(11,4,5,6) 180.0 estimate D2E/DX2 ! ! D20 D(11,4,5,8) 0.0 estimate D2E/DX2 ! ! D21 D(4,5,6,1) 0.0 estimate D2E/DX2 ! ! D22 D(4,5,6,7) 180.0 estimate D2E/DX2 ! ! D23 D(8,5,6,1) 180.0 estimate D2E/DX2 ! ! D24 D(8,5,6,7) 0.0 estimate D2E/DX2 ! ! D25 D(4,5,8,9) 180.0 estimate D2E/DX2 ! ! D26 D(4,5,8,10) 0.0 estimate D2E/DX2 ! ! D27 D(6,5,8,9) 0.0 estimate D2E/DX2 ! ! D28 D(6,5,8,10) 180.0 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= 73 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.424500 3 6 0 1.233653 0.000000 2.136750 4 6 0 2.467306 0.000000 1.424500 5 6 0 2.467306 0.000000 0.000000 6 6 0 1.233653 0.000000 -0.712250 7 1 0 1.233653 0.000000 -1.802250 8 6 0 3.800985 0.000000 -0.770000 9 8 0 3.800985 0.000000 -2.045000 10 1 0 4.744953 0.000000 -0.225000 11 1 0 3.411274 0.000000 1.969500 12 1 0 1.233653 0.000000 3.226750 13 1 0 -0.943968 0.000000 1.969500 14 1 0 -0.943968 0.000000 -0.545000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.424500 0.000000 3 C 2.467306 1.424500 0.000000 4 C 2.849000 2.467306 1.424500 0.000000 5 C 2.467306 2.849000 2.467306 1.424500 0.000000 6 C 1.424500 2.467306 2.849000 2.467306 1.424500 7 H 2.184034 3.454536 3.939000 3.454536 2.184034 8 C 3.878194 4.389000 3.878194 2.567982 1.540000 9 O 4.316192 5.146350 4.906957 3.717006 2.441460 10 H 4.750285 5.023488 4.231677 2.812210 2.288733 11 H 3.939000 3.454536 2.184034 1.090000 2.184034 12 H 3.454536 2.184034 1.090000 2.184034 3.454536 13 H 2.184034 1.090000 2.184034 3.454536 3.939000 14 H 1.090000 2.184034 3.454536 3.939000 3.454536 6 7 8 9 10 6 C 0.000000 7 H 1.090000 0.000000 8 C 2.567982 2.767081 0.000000 9 O 2.892649 2.578783 1.275000 0.000000 10 H 3.544946 3.849279 1.090000 2.050238 0.000000 11 H 3.454536 4.355242 2.767081 4.033371 2.567982 12 H 3.939000 5.029000 4.750285 5.863663 4.923800 13 H 3.454536 4.355242 5.479000 6.215367 6.097512 14 H 2.184034 2.514500 4.750285 4.976402 5.697914 11 12 13 14 11 H 0.000000 12 H 2.514500 0.000000 13 H 4.355242 2.514500 0.000000 14 H 5.029000 4.355242 2.514500 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.092769 -1.562214 0.000000 2 6 0 -0.140884 -2.274464 -0.000000 3 6 0 -1.374537 -1.562214 -0.000000 4 6 0 -1.374537 -0.137714 -0.000000 5 6 0 -0.140884 0.574536 0.000000 6 6 0 1.092769 -0.137714 0.000000 7 1 0 2.036737 0.407286 0.000000 8 6 0 -0.140884 2.114536 0.000000 9 8 0 0.963299 2.752036 0.000000 10 1 0 -1.084851 2.659536 0.000000 11 1 0 -2.318505 0.407286 -0.000000 12 1 0 -2.318505 -2.107214 -0.000000 13 1 0 -0.140884 -3.364464 -0.000000 14 1 0 2.036737 -2.107214 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0122866 1.5012692 1.1552510 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 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 314.0255663068 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 5.75D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 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=59233413. 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) = -345.561533645 A.U. after 15 cycles NFock= 15 Conv=0.32D-08 -V/T= 2.0115 ********************************************************************** 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 -- -19.14706 -10.28538 -10.21821 -10.21678 -10.21539 Alpha occ. eigenvalues -- -10.21261 -10.21128 -10.21080 -1.00960 -0.85422 Alpha occ. eigenvalues -- -0.76200 -0.75111 -0.64827 -0.61497 -0.57820 Alpha occ. eigenvalues -- -0.52216 -0.48378 -0.45766 -0.43853 -0.43097 Alpha occ. eigenvalues -- -0.41698 -0.38970 -0.36632 -0.35666 -0.35169 Alpha occ. eigenvalues -- -0.26199 -0.25876 -0.25582 Alpha virt. eigenvalues -- -0.06947 -0.01951 0.02390 0.08689 0.11523 Alpha virt. eigenvalues -- 0.14491 0.14500 0.14675 0.16439 0.17346 Alpha virt. eigenvalues -- 0.23967 0.24276 0.28149 0.29521 0.31839 Alpha virt. eigenvalues -- 0.33729 0.47944 0.50179 0.50384 0.51982 Alpha virt. eigenvalues -- 0.53964 0.54108 0.54926 0.57456 0.58846 Alpha virt. eigenvalues -- 0.59093 0.59621 0.61846 0.62563 0.63750 Alpha virt. eigenvalues -- 0.64743 0.68545 0.75359 0.80807 0.80901 Alpha virt. eigenvalues -- 0.82131 0.82449 0.84484 0.86966 0.88799 Alpha virt. eigenvalues -- 0.91484 0.91725 0.95469 0.96784 0.99008 Alpha virt. eigenvalues -- 1.03784 1.06460 1.10104 1.12827 1.15387 Alpha virt. eigenvalues -- 1.22258 1.24152 1.29779 1.31468 1.41228 Alpha virt. eigenvalues -- 1.42316 1.42735 1.44943 1.47233 1.49250 Alpha virt. eigenvalues -- 1.51658 1.53915 1.69275 1.72788 1.75588 Alpha virt. eigenvalues -- 1.76606 1.82686 1.85502 1.89607 1.94531 Alpha virt. eigenvalues -- 1.95799 1.97426 2.00020 2.01700 2.09548 Alpha virt. eigenvalues -- 2.10195 2.11106 2.17317 2.24986 2.25374 Alpha virt. eigenvalues -- 2.26335 2.31500 2.32114 2.48581 2.51277 Alpha virt. eigenvalues -- 2.55293 2.56483 2.59932 2.67244 2.68395 Alpha virt. eigenvalues -- 2.69121 2.79197 2.86126 2.91844 3.04961 Alpha virt. eigenvalues -- 3.31531 3.83357 4.02426 4.06713 4.09398 Alpha virt. eigenvalues -- 4.18631 4.30803 4.37280 4.65330 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.910292 0.525038 -0.028277 -0.034843 -0.024250 0.493956 2 C 0.525038 4.869343 0.536846 -0.034881 -0.030627 -0.030298 3 C -0.028277 0.536846 4.877376 0.515066 -0.017026 -0.034441 4 C -0.034843 -0.034881 0.515066 5.009532 0.479428 -0.060744 5 C -0.024250 -0.030627 -0.017026 0.479428 4.976782 0.501989 6 C 0.493956 -0.030298 -0.034441 -0.060744 0.501989 4.985184 7 H -0.040314 0.003737 0.000207 0.005505 -0.037066 0.352908 8 C 0.005303 0.000054 0.003320 -0.030642 0.284717 -0.032254 9 O 0.000713 -0.000010 -0.000058 0.002789 -0.072917 0.002280 10 H 0.000011 -0.000023 -0.000101 0.001720 -0.096417 0.006133 11 H 0.000311 0.003960 -0.040926 0.355281 -0.044440 0.004988 12 H 0.004088 -0.040472 0.359898 -0.038357 0.003063 0.000500 13 H -0.040610 0.359695 -0.040347 0.004208 0.000467 0.003944 14 H 0.361535 -0.041076 0.003987 0.000619 0.003254 -0.039019 7 8 9 10 11 12 1 C -0.040314 0.005303 0.000713 0.000011 0.000311 0.004088 2 C 0.003737 0.000054 -0.000010 -0.000023 0.003960 -0.040472 3 C 0.000207 0.003320 -0.000058 -0.000101 -0.040926 0.359898 4 C 0.005505 -0.030642 0.002789 0.001720 0.355281 -0.038357 5 C -0.037066 0.284717 -0.072917 -0.096417 -0.044440 0.003063 6 C 0.352908 -0.032254 0.002280 0.006133 0.004988 0.000500 7 H 0.543592 -0.007864 0.013234 0.000445 -0.000118 0.000012 8 C -0.007864 4.753743 0.498834 0.339736 -0.005318 -0.000088 9 O 0.013234 0.498834 8.027381 -0.050164 0.000054 0.000000 10 H 0.000445 0.339736 -0.050164 0.657665 0.005954 0.000005 11 H -0.000118 -0.005318 0.000054 0.005954 0.582523 -0.004276 12 H 0.000012 -0.000088 0.000000 0.000005 -0.004276 0.578098 13 H -0.000131 0.000004 -0.000000 -0.000000 -0.000144 -0.004531 14 H -0.003878 -0.000098 0.000003 0.000002 0.000013 -0.000146 13 14 1 C -0.040610 0.361535 2 C 0.359695 -0.041076 3 C -0.040347 0.003987 4 C 0.004208 0.000619 5 C 0.000467 0.003254 6 C 0.003944 -0.039019 7 H -0.000131 -0.003878 8 C 0.000004 -0.000098 9 O -0.000000 0.000003 10 H -0.000000 0.000002 11 H -0.000144 0.000013 12 H -0.004531 -0.000146 13 H 0.577795 -0.004475 14 H -0.004475 0.574398 Mulliken charges: 1 1 C -0.132954 2 C -0.121287 3 C -0.135524 4 C -0.174679 5 C 0.073044 6 C -0.155126 7 H 0.169733 8 C 0.190552 9 O -0.422140 10 H 0.135032 11 H 0.142136 12 H 0.142205 13 H 0.144125 14 H 0.144882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011929 2 C 0.022838 3 C 0.006681 4 C -0.032543 5 C 0.073044 6 C 0.014607 8 C 0.325584 9 O -0.422140 Electronic spatial extent (au): = 968.7821 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9587 Y= -2.6667 Z= -0.0000 Tot= 3.3087 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.6483 YY= -47.8152 ZZ= -48.4065 XY= -6.0331 XZ= -0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 4.3083 YY= -1.8585 ZZ= -2.4498 XY= -6.0331 XZ= -0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4307 YYY= -27.8162 ZZZ= -0.0000 XYY= -16.3006 XXY= -4.1113 XXZ= -0.0000 XZZ= 2.0305 YZZ= 7.5743 YYZ= -0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -319.1990 YYYY= -887.3003 ZZZZ= -48.0412 XXXY= -49.1490 XXXZ= -0.0000 YYYX= -91.2236 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -198.2030 XXZZ= -71.1761 YYZZ= -156.8554 XXYZ= -0.0000 YYXZ= -0.0000 ZZXY= -14.9568 N-N= 3.140255663068D+02 E-N=-1.430664736244D+03 KE= 3.416179309629D+02 Symmetry A' KE= 3.316223897052D+02 Symmetry A" KE= 9.995541257662D+00 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 0.022989212 -0.000000000 0.008882189 2 6 0.020269669 -0.000000000 -0.010157854 3 6 0.001508510 -0.000000000 -0.021365475 4 6 -0.021993184 0.000000000 -0.006781874 5 6 0.014517286 -0.000000000 0.001087045 6 6 -0.008963460 0.000000000 0.018950003 7 1 0.002925491 0.000000000 0.003774136 8 6 -0.045583305 -0.000000000 -0.074850869 9 8 0.005996830 0.000000000 0.076621739 10 1 0.004556513 0.000000000 0.007892557 11 1 -0.001598304 0.000000000 -0.001170428 12 1 0.000139655 -0.000000000 -0.002850266 13 1 0.002459561 -0.000000000 -0.001168439 14 1 0.002775525 -0.000000000 0.001137536 ------------------------------------------------------------------- Cartesian Forces: Max 0.076621739 RMS 0.019810382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.076621688 RMS 0.013328009 Search for a local minimum. Step number 1 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.01295 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.22000 0.22000 0.22000 Eigenvalues --- 0.23483 0.25000 0.28519 0.34813 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34813 0.38396 Eigenvalues --- 0.38584 0.41790 0.41790 0.41790 0.41790 Eigenvalues --- 0.74643 RFO step: Lambda=-2.16928469D-02 EMin= 2.36824211D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04833605 RMS(Int)= 0.00056661 Iteration 2 RMS(Cart)= 0.00065318 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000576 ClnCor: largest displacement from symmetrization is 4.86D-11 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.69191 -0.02223 0.00000 -0.05080 -0.05079 2.64112 R2 2.69191 -0.02888 0.00000 -0.06578 -0.06577 2.62614 R3 2.05980 -0.00297 0.00000 -0.00804 -0.00804 2.05176 R4 2.69191 -0.02468 0.00000 -0.05629 -0.05628 2.63564 R5 2.05980 -0.00271 0.00000 -0.00734 -0.00734 2.05246 R6 2.69191 -0.02730 0.00000 -0.06204 -0.06204 2.62987 R7 2.05980 -0.00285 0.00000 -0.00771 -0.00771 2.05209 R8 2.69191 -0.02126 0.00000 -0.04814 -0.04815 2.64377 R9 2.05980 -0.00197 0.00000 -0.00533 -0.00533 2.05448 R10 2.69191 -0.02280 0.00000 -0.05172 -0.05172 2.64019 R11 2.91018 -0.03517 0.00000 -0.11460 -0.11460 2.79558 R12 2.05980 -0.00377 0.00000 -0.01021 -0.01021 2.04960 R13 2.40940 -0.07662 0.00000 -0.09975 -0.09975 2.30965 R14 2.05980 0.00789 0.00000 0.02134 0.02134 2.08114 A1 2.09440 0.00062 0.00000 0.00211 0.00213 2.09652 A2 2.09440 0.00011 0.00000 0.00123 0.00122 2.09561 A3 2.09440 -0.00072 0.00000 -0.00334 -0.00335 2.09105 A4 2.09440 0.00145 0.00000 0.00540 0.00542 2.09981 A5 2.09440 -0.00050 0.00000 -0.00147 -0.00147 2.09292 A6 2.09440 -0.00095 0.00000 -0.00394 -0.00394 2.09045 A7 2.09440 -0.00127 0.00000 -0.00528 -0.00528 2.08911 A8 2.09440 0.00078 0.00000 0.00343 0.00343 2.09783 A9 2.09440 0.00049 0.00000 0.00185 0.00185 2.09624 A10 2.09440 -0.00031 0.00000 -0.00062 -0.00063 2.09376 A11 2.09440 0.00038 0.00000 0.00153 0.00153 2.09593 A12 2.09440 -0.00007 0.00000 -0.00091 -0.00090 2.09350 A13 2.09440 0.00122 0.00000 0.00521 0.00519 2.09958 A14 2.09440 0.00078 0.00000 0.00252 0.00253 2.09692 A15 2.09440 -0.00200 0.00000 -0.00772 -0.00772 2.08668 A16 2.09440 -0.00171 0.00000 -0.00682 -0.00682 2.08758 A17 2.09440 0.00387 0.00000 0.01999 0.01999 2.11439 A18 2.09440 -0.00216 0.00000 -0.01317 -0.01317 2.08122 A19 2.09440 0.01276 0.00000 0.05280 0.05280 2.14719 A20 2.09440 -0.01107 0.00000 -0.05223 -0.05223 2.04217 A21 2.09440 -0.00169 0.00000 -0.00057 -0.00057 2.09383 D1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.076622 0.000450 NO RMS Force 0.013328 0.000300 NO Maximum Displacement 0.178697 0.001800 NO RMS Displacement 0.048638 0.001200 NO Predicted change in Energy=-1.137905D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.038219 0.000000 0.004627 2 6 0 0.046792 0.000000 1.402222 3 6 0 1.255152 0.000000 2.098718 4 6 0 2.456179 0.000000 1.395670 5 6 0 2.446904 -0.000000 -0.003320 6 6 0 1.235949 -0.000000 -0.700139 7 1 0 1.248672 -0.000000 -1.784664 8 6 0 3.721238 -0.000000 -0.754698 9 8 0 3.774561 -0.000000 -1.975748 10 1 0 4.650391 -0.000000 -0.163494 11 1 0 3.401772 0.000000 1.932157 12 1 0 1.259655 0.000000 3.184630 13 1 0 -0.891272 0.000000 1.949658 14 1 0 -0.904723 0.000000 -0.533618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.397622 0.000000 3 C 2.422012 1.394718 0.000000 4 C 2.789540 2.409396 1.391669 0.000000 5 C 2.408699 2.781382 2.416368 1.399020 0.000000 6 C 1.389695 2.415371 2.798923 2.425155 1.397129 7 H 2.160269 3.405989 3.883387 3.401852 2.146846 8 C 3.760479 4.260734 3.771414 2.494886 1.479357 9 O 4.228728 5.030601 4.790479 3.620026 2.377635 10 H 4.615235 4.862570 4.079859 2.691758 2.209300 11 H 3.876708 3.396575 2.153072 1.087182 2.158204 12 H 3.406512 2.155925 1.085922 2.152219 3.401850 13 H 2.155713 1.086116 2.151593 3.392982 3.867497 14 H 1.085747 2.157048 3.405033 3.875282 3.393320 6 7 8 9 10 6 C 0.000000 7 H 1.084600 0.000000 8 C 2.485887 2.678509 0.000000 9 O 2.841079 2.533106 1.222214 0.000000 10 H 3.456356 3.768273 1.101293 2.012794 0.000000 11 H 3.408779 4.295416 2.705781 3.925646 2.439427 12 H 3.884841 4.969306 4.645179 5.740579 4.765189 13 H 3.398013 4.304012 5.346848 6.097442 5.930888 14 H 2.147139 2.490427 4.631240 4.896472 5.567430 11 12 13 14 11 H 0.000000 12 H 2.481401 0.000000 13 H 4.293079 2.480250 0.000000 14 H 4.962453 4.302313 2.483312 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.709395 -1.724572 0.000000 2 6 0 -0.627400 -2.132402 0.000000 3 6 0 -1.652010 -1.186139 0.000000 4 6 0 -1.338335 0.169719 -0.000000 5 6 0 0.000000 0.577295 -0.000000 6 6 0 1.025692 -0.371350 0.000000 7 1 0 2.057269 -0.036378 0.000000 8 6 0 0.337994 2.017522 -0.000000 9 8 0 1.487822 2.431892 -0.000000 10 1 0 -0.502986 2.728576 -0.000000 11 1 0 -2.131973 0.912755 -0.000000 12 1 0 -2.690039 -1.505077 -0.000000 13 1 0 -0.870792 -3.190896 0.000000 14 1 0 1.503922 -2.464553 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2288697 1.5763424 1.2112024 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 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 321.2866397025 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 4.68D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106813/Gau-595762.chk" B after Tr= 0.000000 -0.000000 -0.000000 Rot= 0.993890 0.000000 0.000000 0.110374 Ang= 12.67 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') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=59233413. 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) = -345.573009051 A.U. after 12 cycles NFock= 12 Conv=0.92D-08 -V/T= 2.0094 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 -0.001338053 0.000000000 -0.001325946 2 6 -0.001423424 0.000000000 0.000802472 3 6 0.000009085 0.000000000 0.002061831 4 6 0.000080053 0.000000000 0.000982340 5 6 0.007743586 -0.000000000 0.001794743 6 6 -0.004997128 0.000000000 -0.000475796 7 1 0.001264018 -0.000000000 -0.000446174 8 6 -0.006624930 -0.000000000 -0.015307687 9 8 0.002533422 0.000000000 0.006056498 10 1 0.003309108 0.000000000 0.005636887 11 1 0.000904907 -0.000000000 -0.000378253 12 1 -0.000164958 0.000000000 0.000397504 13 1 -0.000532045 0.000000000 0.000142972 14 1 -0.000763643 0.000000000 0.000058610 ------------------------------------------------------------------- Cartesian Forces: Max 0.015307687 RMS 0.003337008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006371904 RMS 0.001865466 Search for a local minimum. Step number 2 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.15D-02 DEPred=-1.14D-02 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 5.0454D-01 6.6479D-01 Trust test= 1.01D+00 RLast= 2.22D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01297 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.15662 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.21025 0.22000 0.22007 Eigenvalues --- 0.23512 0.25008 0.29260 0.34394 0.34813 Eigenvalues --- 0.34813 0.34813 0.34813 0.34880 0.38302 Eigenvalues --- 0.38416 0.41711 0.41790 0.41790 0.47466 Eigenvalues --- 0.71616 RFO step: Lambda=-7.61589112D-04 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.01402. Iteration 1 RMS(Cart)= 0.01475247 RMS(Int)= 0.00024175 Iteration 2 RMS(Cart)= 0.00024157 RMS(Int)= 0.00000156 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000156 ClnCor: largest displacement from symmetrization is 8.00D-13 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64112 0.00195 -0.00071 0.00377 0.00305 2.64418 R2 2.62614 0.00205 -0.00092 0.00386 0.00294 2.62908 R3 2.05176 0.00063 -0.00011 0.00171 0.00159 2.05336 R4 2.63564 0.00230 -0.00079 0.00449 0.00370 2.63933 R5 2.05246 0.00053 -0.00010 0.00142 0.00132 2.05378 R6 2.62987 0.00267 -0.00087 0.00533 0.00446 2.63433 R7 2.05209 0.00040 -0.00011 0.00102 0.00091 2.05301 R8 2.64377 0.00206 -0.00067 0.00420 0.00352 2.64729 R9 2.05448 0.00060 -0.00007 0.00165 0.00158 2.05606 R10 2.64019 0.00507 -0.00072 0.01149 0.01076 2.65096 R11 2.79558 0.00116 -0.00161 0.00227 0.00066 2.79624 R12 2.04960 0.00046 -0.00014 0.00117 0.00102 2.05062 R13 2.30965 -0.00594 -0.00140 -0.00992 -0.01132 2.29833 R14 2.08114 0.00582 0.00030 0.01727 0.01757 2.09871 A1 2.09652 -0.00030 0.00003 -0.00150 -0.00148 2.09505 A2 2.09561 -0.00029 0.00002 -0.00199 -0.00198 2.09364 A3 2.09105 0.00059 -0.00005 0.00350 0.00345 2.09450 A4 2.09981 0.00010 0.00008 0.00004 0.00011 2.09993 A5 2.09292 -0.00020 -0.00002 -0.00095 -0.00096 2.09196 A6 2.09045 0.00010 -0.00006 0.00090 0.00085 2.09130 A7 2.08911 0.00019 -0.00007 0.00030 0.00023 2.08934 A8 2.09783 -0.00026 0.00005 -0.00122 -0.00118 2.09665 A9 2.09624 0.00008 0.00003 0.00092 0.00095 2.09719 A10 2.09376 0.00083 -0.00001 0.00364 0.00364 2.09740 A11 2.09593 0.00038 0.00002 0.00322 0.00324 2.09916 A12 2.09350 -0.00121 -0.00001 -0.00686 -0.00687 2.08662 A13 2.09958 -0.00182 0.00007 -0.00715 -0.00707 2.09251 A14 2.09692 -0.00051 0.00004 -0.00210 -0.00207 2.09485 A15 2.08668 0.00234 -0.00011 0.00925 0.00914 2.09582 A16 2.08758 0.00101 -0.00010 0.00466 0.00456 2.09214 A17 2.11439 0.00079 0.00028 0.00603 0.00631 2.12069 A18 2.08122 -0.00179 -0.00018 -0.01068 -0.01087 2.07035 A19 2.14719 0.00637 0.00074 0.03006 0.03080 2.17799 A20 2.04217 -0.00629 -0.00073 -0.03492 -0.03565 2.00651 A21 2.09383 -0.00009 -0.00001 0.00487 0.00486 2.09868 D1 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D10 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 D27 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.006372 0.000450 NO RMS Force 0.001865 0.000300 NO Maximum Displacement 0.074958 0.001800 NO RMS Displacement 0.014769 0.001200 NO Predicted change in Energy=-3.868971D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.028863 0.000000 0.006539 2 6 0 0.044358 0.000000 1.405691 3 6 0 1.257763 0.000000 2.097316 4 6 0 2.457579 0.000000 1.387555 5 6 0 2.446953 -0.000000 -0.013289 6 6 0 1.225483 0.000000 -0.703166 7 1 0 1.241295 -0.000000 -1.788192 8 6 0 3.722424 -0.000000 -0.763424 9 8 0 3.814227 -0.000000 -1.976179 10 1 0 4.636870 -0.000000 -0.133188 11 1 0 3.408074 -0.000000 1.917029 12 1 0 1.266234 0.000000 3.183688 13 1 0 -0.892122 0.000000 1.957205 14 1 0 -0.918513 0.000000 -0.525585 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399238 0.000000 3 C 2.425189 1.396674 0.000000 4 C 2.793898 2.413289 1.394029 0.000000 5 C 2.418171 2.790334 2.422566 1.400885 0.000000 6 C 1.391250 2.417091 2.800668 2.426762 1.402826 7 H 2.165883 3.410798 3.885543 3.400694 2.145668 8 C 3.772961 4.270038 3.776028 2.495305 1.479706 9 O 4.273190 5.064480 4.809249 3.627011 2.392149 10 H 4.610125 4.843482 4.048890 2.657437 2.193197 11 H 3.881886 3.402360 2.157855 1.088018 2.156359 12 H 3.409599 2.157373 1.086406 2.155318 3.408044 13 H 2.157154 1.086814 2.154447 3.397793 3.877147 14 H 1.086591 2.157996 3.408195 3.880478 3.404234 6 7 8 9 10 6 C 0.000000 7 H 1.085142 0.000000 8 C 2.497668 2.684427 0.000000 9 O 2.884816 2.579791 1.216225 0.000000 10 H 3.458676 3.777429 1.110590 2.018257 0.000000 11 H 3.410151 4.292272 2.698823 3.914337 2.390258 12 H 3.887068 4.971943 4.648932 5.754694 4.728938 13 H 3.400268 4.310391 5.356852 6.133616 5.910965 14 H 2.151338 2.501789 4.647028 4.950056 5.569225 11 12 13 14 11 H 0.000000 12 H 2.488353 0.000000 13 H 4.300384 2.482492 0.000000 14 H 4.968473 4.304862 2.482931 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.733992 -1.727703 0.000000 2 6 0 -0.600446 -2.148583 0.000000 3 6 0 -1.635473 -1.210810 0.000000 4 6 0 -1.334531 0.150347 0.000000 5 6 0 0.000000 0.576381 -0.000000 6 6 0 1.035876 -0.369600 -0.000000 7 1 0 2.062054 -0.016767 -0.000000 8 6 0 0.315755 2.022005 -0.000000 9 8 0 1.439655 2.486818 -0.000000 10 1 0 -0.567858 2.694789 -0.000000 11 1 0 -2.133613 0.888760 0.000000 12 1 0 -2.670491 -1.540986 0.000000 13 1 0 -0.832992 -3.210226 0.000000 14 1 0 1.534621 -2.462327 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2346428 1.5602822 1.2020029 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 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 320.6376482150 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 4.74D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106813/Gau-595762.chk" B after Tr= -0.000000 -0.000000 0.000000 Rot= 0.999968 0.000000 -0.000000 -0.007946 Ang= -0.91 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') 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. Keep R1 ints in memory in symmetry-blocked form, NReq=59233413. 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) = -345.573426519 A.U. after 11 cycles NFock= 11 Conv=0.73D-08 -V/T= 2.0096 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 0.000022141 -0.000000000 -0.001000884 2 6 0.000047587 0.000000000 0.000421825 3 6 0.000097458 0.000000000 0.000211536 4 6 0.000173873 0.000000000 0.000092742 5 6 0.000045131 -0.000000000 -0.000056320 6 6 -0.001016318 0.000000000 0.000683994 7 1 0.000167825 -0.000000000 -0.000395886 8 6 0.000193933 -0.000000000 -0.000900814 9 8 -0.000543475 -0.000000000 -0.000682510 10 1 0.000654052 0.000000000 0.001641524 11 1 0.000164765 0.000000000 -0.000044237 12 1 0.000029910 -0.000000000 -0.000013463 13 1 -0.000016365 -0.000000000 -0.000015362 14 1 -0.000020518 0.000000000 0.000057855 ------------------------------------------------------------------- Cartesian Forces: Max 0.001641524 RMS 0.000429104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001470498 RMS 0.000332641 Search for a local minimum. Step number 3 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.17D-04 DEPred=-3.87D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 5.73D-02 DXNew= 8.4853D-01 1.7178D-01 Trust test= 1.08D+00 RLast= 5.73D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.01294 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.13735 0.16000 0.16000 0.16000 Eigenvalues --- 0.16006 0.16035 0.21791 0.22004 0.22621 Eigenvalues --- 0.23671 0.25059 0.29249 0.33074 0.34813 Eigenvalues --- 0.34813 0.34813 0.34844 0.34862 0.38301 Eigenvalues --- 0.38567 0.41545 0.41790 0.41832 0.46754 Eigenvalues --- 0.73967 RFO step: Lambda=-2.50083046D-05 EMin= 2.36824211D-03 Quartic linear search produced a step of 0.10254. Iteration 1 RMS(Cart)= 0.00332780 RMS(Int)= 0.00001283 Iteration 2 RMS(Cart)= 0.00001431 RMS(Int)= 0.00000018 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000018 ClnCor: largest displacement from symmetrization is 2.36D-10 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64418 0.00064 0.00031 0.00125 0.00157 2.64574 R2 2.62908 -0.00034 0.00030 -0.00140 -0.00110 2.62798 R3 2.05336 -0.00001 0.00016 -0.00019 -0.00002 2.05334 R4 2.63933 0.00028 0.00038 0.00020 0.00058 2.63991 R5 2.05378 0.00001 0.00014 -0.00011 0.00002 2.05380 R6 2.63433 0.00003 0.00046 -0.00055 -0.00009 2.63424 R7 2.05301 -0.00001 0.00009 -0.00014 -0.00005 2.05296 R8 2.64729 0.00001 0.00036 -0.00047 -0.00011 2.64718 R9 2.05606 0.00012 0.00016 0.00024 0.00041 2.05646 R10 2.65096 0.00056 0.00110 0.00042 0.00153 2.65248 R11 2.79624 0.00023 0.00007 0.00032 0.00039 2.79662 R12 2.05062 0.00040 0.00011 0.00113 0.00124 2.05186 R13 2.29833 0.00064 -0.00116 0.00132 0.00016 2.29849 R14 2.09871 0.00147 0.00180 0.00344 0.00524 2.10395 A1 2.09505 -0.00024 -0.00015 -0.00101 -0.00116 2.09388 A2 2.09364 0.00006 -0.00020 0.00029 0.00009 2.09373 A3 2.09450 0.00018 0.00035 0.00072 0.00107 2.09558 A4 2.09993 0.00015 0.00001 0.00083 0.00085 2.10077 A5 2.09196 -0.00010 -0.00010 -0.00050 -0.00060 2.09136 A6 2.09130 -0.00005 0.00009 -0.00033 -0.00025 2.09105 A7 2.08934 -0.00005 0.00002 -0.00027 -0.00024 2.08910 A8 2.09665 0.00005 -0.00012 0.00042 0.00030 2.09695 A9 2.09719 -0.00001 0.00010 -0.00015 -0.00006 2.09713 A10 2.09740 -0.00006 0.00037 -0.00059 -0.00022 2.09718 A11 2.09916 0.00015 0.00033 0.00077 0.00110 2.10026 A12 2.08662 -0.00009 -0.00070 -0.00018 -0.00088 2.08574 A13 2.09251 0.00010 -0.00073 0.00093 0.00021 2.09272 A14 2.09485 -0.00069 -0.00021 -0.00282 -0.00304 2.09182 A15 2.09582 0.00059 0.00094 0.00189 0.00283 2.09865 A16 2.09214 0.00009 0.00047 0.00010 0.00057 2.09271 A17 2.12069 0.00012 0.00065 0.00055 0.00119 2.12189 A18 2.07035 -0.00021 -0.00111 -0.00065 -0.00176 2.06859 A19 2.17799 -0.00022 0.00316 -0.00311 0.00005 2.17804 A20 2.00651 -0.00092 -0.00366 -0.00416 -0.00781 1.99870 A21 2.09868 0.00114 0.00050 0.00726 0.00776 2.10645 D1 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D22 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D24 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001470 0.000450 NO RMS Force 0.000333 0.000300 NO Maximum Displacement 0.019977 0.001800 NO RMS Displacement 0.003333 0.001200 NO Predicted change in Energy=-1.597309D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027277 -0.000000 0.005780 2 6 0 0.045082 0.000000 1.405734 3 6 0 1.259308 0.000000 2.096541 4 6 0 2.458342 0.000000 1.385556 5 6 0 2.445953 -0.000000 -0.015217 6 6 0 1.223054 -0.000000 -0.704203 7 1 0 1.239648 -0.000000 -1.789873 8 6 0 3.722930 -0.000000 -0.763188 9 8 0 3.816954 -0.000000 -1.975857 10 1 0 4.633561 0.000000 -0.122616 11 1 0 3.410157 0.000000 1.913097 12 1 0 1.268972 0.000000 3.182877 13 1 0 -0.890833 0.000000 1.958232 14 1 0 -0.920916 -0.000000 -0.524863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400066 0.000000 3 C 2.426764 1.396982 0.000000 4 C 2.795328 2.413344 1.393981 0.000000 5 C 2.418767 2.789853 2.422323 1.400828 0.000000 6 C 1.390669 2.416495 2.800979 2.427557 1.403633 7 H 2.166614 3.411582 3.886464 3.401260 2.145828 8 C 3.774807 4.269753 3.774584 2.493248 1.479909 9 O 4.276510 5.065784 4.808948 3.625593 2.392436 10 H 4.608074 4.836320 4.038595 2.646916 2.190243 11 H 3.883521 3.403109 2.158659 1.088233 2.155942 12 H 3.411122 2.157810 1.086379 2.155217 3.407798 13 H 2.157543 1.086826 2.154584 3.397783 3.876679 14 H 1.086578 2.158786 3.409566 3.881892 3.405224 6 7 8 9 10 6 C 0.000000 7 H 1.085797 0.000000 8 C 2.500573 2.687150 0.000000 9 O 2.888844 2.584008 1.216309 0.000000 10 H 3.459741 3.781322 1.113364 2.025178 0.000000 11 H 3.410819 4.292214 2.694499 3.910172 2.375046 12 H 3.887352 4.972837 4.646863 5.753672 4.716646 13 H 3.399570 4.311292 5.356579 6.135170 5.903292 14 H 2.151458 2.503655 4.649958 4.955078 5.569023 11 12 13 14 11 H 0.000000 12 H 2.489381 0.000000 13 H 4.301227 2.482844 0.000000 14 H 4.970095 4.306152 2.483277 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.739944 -1.727132 0.000000 2 6 0 -0.594719 -2.150053 0.000000 3 6 0 -1.632023 -1.214340 0.000000 4 6 0 -1.333739 0.147354 0.000000 5 6 0 0.000000 0.575675 -0.000000 6 6 0 1.038300 -0.368845 -0.000000 7 1 0 2.063785 -0.012005 -0.000000 8 6 0 0.308909 2.022985 -0.000000 9 8 0 1.430637 2.493233 -0.000000 10 1 0 -0.585322 2.686258 -0.000000 11 1 0 -2.133602 0.885238 0.000000 12 1 0 -2.666390 -1.546460 0.000000 13 1 0 -0.825205 -3.212158 0.000000 14 1 0 1.541613 -2.460602 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2297932 1.5601096 1.2016447 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 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 320.5810887518 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 4.74D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106813/Gau-595762.chk" B after Tr= -0.000000 0.000000 -0.000000 Rot= 0.999999 0.000000 -0.000000 -0.001525 Ang= -0.17 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=59233413. 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) = -345.573441676 A.U. after 9 cycles NFock= 9 Conv=0.48D-08 -V/T= 2.0096 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 0.000026428 -0.000000000 -0.000107942 2 6 0.000113618 0.000000000 0.000160859 3 6 -0.000220583 -0.000000000 0.000027676 4 6 0.000152663 0.000000000 -0.000062400 5 6 -0.000357189 -0.000000000 -0.000109646 6 6 0.000050489 0.000000000 0.000065546 7 1 0.000021967 0.000000000 0.000014661 8 6 0.000164530 0.000000000 -0.000041129 9 8 0.000074645 0.000000000 0.000143894 10 1 0.000019768 -0.000000000 -0.000132718 11 1 -0.000013172 -0.000000000 -0.000012487 12 1 -0.000033554 -0.000000000 -0.000000067 13 1 -0.000004750 -0.000000000 -0.000000255 14 1 0.000005139 0.000000000 0.000054006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000357189 RMS 0.000091596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000238576 RMS 0.000060119 Search for a local minimum. Step number 4 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.52D-05 DEPred=-1.60D-05 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 8.4853D-01 4.0799D-02 Trust test= 9.49D-01 RLast= 1.36D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01294 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.14020 0.16000 0.16000 0.16002 Eigenvalues --- 0.16005 0.16334 0.21618 0.22024 0.22591 Eigenvalues --- 0.23580 0.24409 0.29265 0.33349 0.34812 Eigenvalues --- 0.34813 0.34813 0.34855 0.34866 0.38329 Eigenvalues --- 0.38563 0.41413 0.41785 0.42506 0.47438 Eigenvalues --- 0.73776 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 4 3 RFO step: Lambda=-7.37846715D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96065 0.03935 Iteration 1 RMS(Cart)= 0.00038786 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 4.74D-14 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64574 0.00008 -0.00006 0.00025 0.00019 2.64593 R2 2.62798 0.00002 0.00004 -0.00005 -0.00000 2.62798 R3 2.05334 -0.00003 0.00000 -0.00009 -0.00009 2.05325 R4 2.63991 -0.00017 -0.00002 -0.00036 -0.00038 2.63953 R5 2.05380 0.00000 -0.00000 0.00001 0.00001 2.05381 R6 2.63424 0.00015 0.00000 0.00033 0.00033 2.63458 R7 2.05296 -0.00000 0.00000 -0.00001 -0.00000 2.05295 R8 2.64718 0.00004 0.00000 0.00007 0.00007 2.64725 R9 2.05646 -0.00002 -0.00002 -0.00003 -0.00004 2.05642 R10 2.65248 -0.00011 -0.00006 -0.00019 -0.00025 2.65223 R11 2.79662 0.00024 -0.00002 0.00080 0.00079 2.79741 R12 2.05186 -0.00001 -0.00005 0.00003 -0.00002 2.05184 R13 2.29849 -0.00014 -0.00001 -0.00015 -0.00016 2.29833 R14 2.10395 -0.00006 -0.00021 0.00010 -0.00010 2.10385 A1 2.09388 0.00004 0.00005 0.00007 0.00012 2.09400 A2 2.09373 -0.00006 -0.00000 -0.00033 -0.00033 2.09340 A3 2.09558 0.00003 -0.00004 0.00026 0.00021 2.09579 A4 2.10077 -0.00000 -0.00003 0.00003 -0.00000 2.10077 A5 2.09136 -0.00000 0.00002 -0.00004 -0.00002 2.09134 A6 2.09105 0.00001 0.00001 0.00001 0.00002 2.09108 A7 2.08910 -0.00003 0.00001 -0.00013 -0.00012 2.08899 A8 2.09695 -0.00002 -0.00001 -0.00013 -0.00014 2.09681 A9 2.09713 0.00005 0.00000 0.00026 0.00026 2.09739 A10 2.09718 0.00002 0.00001 0.00007 0.00008 2.09727 A11 2.10026 -0.00000 -0.00004 0.00003 -0.00001 2.10026 A12 2.08574 -0.00001 0.00003 -0.00011 -0.00007 2.08566 A13 2.09272 -0.00001 -0.00001 -0.00001 -0.00002 2.09270 A14 2.09182 -0.00012 0.00012 -0.00062 -0.00050 2.09132 A15 2.09865 0.00013 -0.00011 0.00063 0.00052 2.09917 A16 2.09271 -0.00001 -0.00002 -0.00003 -0.00006 2.09265 A17 2.12189 0.00003 -0.00005 0.00023 0.00018 2.12206 A18 2.06859 -0.00002 0.00007 -0.00019 -0.00012 2.06847 A19 2.17804 0.00005 -0.00000 0.00016 0.00016 2.17820 A20 1.99870 0.00010 0.00031 0.00026 0.00057 1.99927 A21 2.10645 -0.00015 -0.00031 -0.00042 -0.00073 2.10572 D1 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 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 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D14 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D15 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D16 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D17 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D21 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D24 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.002021 0.001800 NO RMS Displacement 0.000388 0.001200 YES Predicted change in Energy=-3.689242D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027160 -0.000000 0.005886 2 6 0 0.045037 0.000000 1.405937 3 6 0 1.259124 0.000000 2.096582 4 6 0 2.458189 0.000000 1.385303 5 6 0 2.445677 0.000000 -0.015507 6 6 0 1.222819 -0.000000 -0.704295 7 1 0 1.239428 -0.000000 -1.789954 8 6 0 3.723321 -0.000000 -0.763166 9 8 0 3.818023 -0.000000 -1.975698 10 1 0 4.634010 0.000000 -0.122772 11 1 0 3.410069 0.000000 1.912678 12 1 0 1.268689 0.000000 3.182916 13 1 0 -0.890865 0.000000 1.958466 14 1 0 -0.921193 -0.000000 -0.524375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400166 0.000000 3 C 2.426674 1.396781 0.000000 4 C 2.795119 2.413240 1.394157 0.000000 5 C 2.418611 2.789906 2.422566 1.400866 0.000000 6 C 1.390668 2.416662 2.801112 2.427459 1.403499 7 H 2.166710 3.411787 3.886586 3.401123 2.145624 8 C 3.775321 4.270221 3.774974 2.493287 1.480327 9 O 4.277536 5.066644 4.809514 3.625669 2.392839 10 H 4.608646 4.836903 4.039231 2.647355 2.190960 11 H 3.883288 3.402973 2.158792 1.088210 2.155911 12 H 3.410999 2.157539 1.086376 2.155533 3.408110 13 H 2.157624 1.086831 2.154421 3.397746 3.876736 14 H 1.086531 2.158635 3.409281 3.881635 3.405108 6 7 8 9 10 6 C 0.000000 7 H 1.085786 0.000000 8 C 2.501195 2.687754 0.000000 9 O 2.889904 2.585277 1.216224 0.000000 10 H 3.460404 3.781889 1.113310 2.024640 0.000000 11 H 3.410662 4.291989 2.694118 3.909718 2.375099 12 H 3.887482 4.972956 4.647234 5.754164 4.717305 13 H 3.399700 4.311474 5.357051 6.136063 5.903880 14 H 2.151548 2.503992 4.650649 4.956461 5.569701 11 12 13 14 11 H 0.000000 12 H 2.489781 0.000000 13 H 4.301177 2.482528 0.000000 14 H 4.969815 4.305762 2.483026 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741052 -1.726858 0.000000 2 6 0 -0.593445 -2.150631 0.000000 3 6 0 -1.631173 -1.215689 0.000000 4 6 0 -1.333527 0.146325 0.000000 5 6 0 0.000000 0.575428 -0.000000 6 6 0 1.038728 -0.368423 -0.000000 7 1 0 2.063960 -0.010890 -0.000000 8 6 0 0.307439 2.023479 -0.000000 9 8 0 1.428509 2.495075 -0.000000 10 1 0 -0.587083 2.686268 -0.000000 11 1 0 -2.133744 0.883788 0.000000 12 1 0 -2.665286 -1.548592 0.000000 13 1 0 -0.823257 -3.212887 0.000000 14 1 0 1.542897 -2.460067 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2306900 1.5596145 1.2013982 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 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 320.5660525453 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 4.74D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106813/Gau-595762.chk" B after Tr= 0.000000 -0.000000 0.000000 Rot= 1.000000 0.000000 -0.000000 -0.000371 Ang= -0.04 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=59233413. 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) = -345.573442036 A.U. after 8 cycles NFock= 8 Conv=0.24D-08 -V/T= 2.0096 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 0.000012484 -0.000000000 -0.000032113 2 6 0.000015547 0.000000000 0.000020677 3 6 -0.000016828 0.000000000 0.000005392 4 6 0.000054006 -0.000000000 -0.000016947 5 6 -0.000046205 -0.000000000 -0.000014006 6 6 0.000010241 0.000000000 0.000003472 7 1 -0.000004746 -0.000000000 -0.000001079 8 6 0.000031832 0.000000000 0.000040831 9 8 -0.000010844 0.000000000 0.000013859 10 1 -0.000030230 -0.000000000 -0.000021196 11 1 -0.000003921 0.000000000 0.000000110 12 1 0.000003022 0.000000000 0.000000741 13 1 -0.000007020 -0.000000000 -0.000009651 14 1 -0.000007339 0.000000000 0.000009910 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054006 RMS 0.000017263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000040966 RMS 0.000010908 Search for a local minimum. Step number 5 out of a maximum of 73 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.60D-07 DEPred=-3.69D-07 R= 9.77D-01 Trust test= 9.77D-01 RLast= 1.66D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 0 Eigenvalues --- 0.00237 0.00237 0.01294 0.01765 0.01765 Eigenvalues --- 0.01765 0.01765 0.01765 0.01765 0.01765 Eigenvalues --- 0.01765 0.14110 0.15399 0.16000 0.16004 Eigenvalues --- 0.16005 0.16444 0.20994 0.21945 0.22190 Eigenvalues --- 0.23175 0.24169 0.31651 0.33285 0.34794 Eigenvalues --- 0.34813 0.34816 0.34855 0.34909 0.38096 Eigenvalues --- 0.38634 0.40989 0.41814 0.43164 0.47655 Eigenvalues --- 0.73390 En-DIIS/RFO-DIIS/Sim-DIIS IScMMF= -3 using points: 5 4 3 RFO step: Lambda=-2.39647101D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.07696 -0.07423 -0.00273 Iteration 1 RMS(Cart)= 0.00008227 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.73D-14 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64593 0.00001 0.00002 0.00003 0.00005 2.64598 R2 2.62798 -0.00001 -0.00000 -0.00003 -0.00003 2.62795 R3 2.05325 0.00000 -0.00001 0.00001 0.00000 2.05325 R4 2.63953 0.00000 -0.00003 0.00002 -0.00001 2.63953 R5 2.05381 0.00000 0.00000 0.00000 0.00000 2.05382 R6 2.63458 0.00001 0.00003 0.00003 0.00005 2.63463 R7 2.05295 0.00000 -0.00000 0.00000 0.00000 2.05296 R8 2.64725 -0.00001 0.00001 -0.00003 -0.00003 2.64723 R9 2.05642 -0.00000 -0.00000 -0.00001 -0.00001 2.05641 R10 2.65223 -0.00001 -0.00002 -0.00002 -0.00003 2.65220 R11 2.79741 -0.00002 0.00006 -0.00011 -0.00005 2.79736 R12 2.05184 0.00000 0.00000 0.00000 0.00000 2.05184 R13 2.29833 -0.00002 -0.00001 -0.00001 -0.00002 2.29831 R14 2.10385 -0.00004 0.00001 -0.00011 -0.00011 2.10374 A1 2.09400 -0.00000 0.00001 -0.00002 -0.00001 2.09399 A2 2.09340 -0.00001 -0.00003 -0.00006 -0.00008 2.09331 A3 2.09579 0.00001 0.00002 0.00007 0.00009 2.09588 A4 2.10077 0.00001 0.00000 0.00004 0.00004 2.10081 A5 2.09134 -0.00002 -0.00000 -0.00010 -0.00010 2.09123 A6 2.09108 0.00001 0.00000 0.00006 0.00006 2.09114 A7 2.08899 -0.00001 -0.00001 -0.00002 -0.00003 2.08896 A8 2.09681 0.00001 -0.00001 0.00003 0.00002 2.09683 A9 2.09739 0.00000 0.00002 -0.00001 0.00001 2.09740 A10 2.09727 -0.00002 0.00001 -0.00007 -0.00006 2.09720 A11 2.10026 0.00001 0.00000 0.00002 0.00002 2.10027 A12 2.08566 0.00001 -0.00001 0.00005 0.00005 2.08571 A13 2.09270 0.00003 -0.00000 0.00012 0.00012 2.09281 A14 2.09132 -0.00004 -0.00005 -0.00014 -0.00019 2.09113 A15 2.09917 0.00001 0.00005 0.00002 0.00007 2.09924 A16 2.09265 -0.00001 -0.00000 -0.00005 -0.00006 2.09260 A17 2.12206 0.00000 0.00002 -0.00001 0.00001 2.12207 A18 2.06847 0.00001 -0.00001 0.00006 0.00005 2.06852 A19 2.17820 -0.00001 0.00001 -0.00006 -0.00005 2.17815 A20 1.99927 0.00001 0.00002 0.00002 0.00004 1.99931 A21 2.10572 0.00001 -0.00003 0.00004 0.00001 2.10573 D1 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D2 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D3 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D4 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D13 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D14 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D17 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D18 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D19 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 D25 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D26 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D28 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000237 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-1.443051D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4002 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3907 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0865 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3968 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0868 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3942 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0882 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4035 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4803 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0858 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2162 -DE/DX = 0.0 ! ! R14 R(8,10) 1.1133 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9773 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.9428 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.0799 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3653 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.8248 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.8099 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.69 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.1382 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.1717 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1644 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.3358 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.4998 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9026 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.8238 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.2736 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9003 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.5853 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.5144 -DE/DX = 0.0 ! ! A19 A(5,8,9) 124.8014 -DE/DX = 0.0 ! ! A20 A(5,8,10) 114.5497 -DE/DX = 0.0 ! ! A21 A(9,8,10) 120.6489 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.027160 -0.000000 0.005886 2 6 0 0.045037 0.000000 1.405937 3 6 0 1.259124 0.000000 2.096582 4 6 0 2.458189 0.000000 1.385303 5 6 0 2.445677 -0.000000 -0.015507 6 6 0 1.222819 -0.000000 -0.704295 7 1 0 1.239428 -0.000000 -1.789954 8 6 0 3.723321 -0.000000 -0.763166 9 8 0 3.818023 -0.000000 -1.975698 10 1 0 4.634010 -0.000000 -0.122772 11 1 0 3.410069 0.000000 1.912678 12 1 0 1.268689 0.000000 3.182916 13 1 0 -0.890865 0.000000 1.958466 14 1 0 -0.921193 -0.000000 -0.524375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400166 0.000000 3 C 2.426674 1.396781 0.000000 4 C 2.795119 2.413240 1.394157 0.000000 5 C 2.418611 2.789906 2.422566 1.400866 0.000000 6 C 1.390668 2.416662 2.801112 2.427459 1.403499 7 H 2.166710 3.411787 3.886586 3.401123 2.145624 8 C 3.775321 4.270221 3.774974 2.493287 1.480327 9 O 4.277536 5.066644 4.809514 3.625669 2.392839 10 H 4.608646 4.836903 4.039231 2.647355 2.190960 11 H 3.883288 3.402973 2.158792 1.088210 2.155911 12 H 3.410999 2.157539 1.086376 2.155533 3.408110 13 H 2.157624 1.086831 2.154421 3.397746 3.876736 14 H 1.086531 2.158635 3.409281 3.881635 3.405108 6 7 8 9 10 6 C 0.000000 7 H 1.085786 0.000000 8 C 2.501195 2.687754 0.000000 9 O 2.889904 2.585277 1.216224 0.000000 10 H 3.460404 3.781889 1.113310 2.024640 0.000000 11 H 3.410662 4.291989 2.694118 3.909718 2.375099 12 H 3.887482 4.972956 4.647234 5.754164 4.717305 13 H 3.399700 4.311474 5.357051 6.136063 5.903880 14 H 2.151548 2.503992 4.650649 4.956461 5.569701 11 12 13 14 11 H 0.000000 12 H 2.489781 0.000000 13 H 4.301177 2.482528 0.000000 14 H 4.969815 4.305762 2.483026 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741052 -1.726858 -0.000000 2 6 0 -0.593445 -2.150631 -0.000000 3 6 0 -1.631173 -1.215689 -0.000000 4 6 0 -1.333527 0.146325 -0.000000 5 6 0 0.000000 0.575428 0.000000 6 6 0 1.038728 -0.368423 0.000000 7 1 0 2.063960 -0.010890 0.000000 8 6 0 0.307439 2.023479 0.000000 9 8 0 1.428509 2.495075 0.000000 10 1 0 -0.587083 2.686268 0.000000 11 1 0 -2.133744 0.883788 -0.000000 12 1 0 -2.665286 -1.548592 -0.000000 13 1 0 -0.823257 -3.212887 -0.000000 14 1 0 1.542897 -2.460067 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2306900 1.5596145 1.2013982 ********************************************************************** 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 -- -19.14518 -10.27477 -10.21061 -10.20988 -10.20617 Alpha occ. eigenvalues -- -10.20563 -10.20494 -10.20436 -1.03984 -0.86890 Alpha occ. eigenvalues -- -0.77265 -0.75996 -0.65361 -0.62008 -0.57531 Alpha occ. eigenvalues -- -0.52529 -0.48545 -0.46286 -0.44170 -0.43504 Alpha occ. eigenvalues -- -0.42463 -0.40541 -0.36969 -0.36394 -0.35612 Alpha occ. eigenvalues -- -0.26690 -0.26386 -0.25518 Alpha virt. eigenvalues -- -0.06292 -0.01424 0.03976 0.08706 0.11529 Alpha virt. eigenvalues -- 0.14877 0.15274 0.16012 0.17513 0.17955 Alpha virt. eigenvalues -- 0.25485 0.26200 0.29397 0.31299 0.33127 Alpha virt. eigenvalues -- 0.36544 0.49568 0.49908 0.52612 0.53363 Alpha virt. eigenvalues -- 0.53622 0.55062 0.55549 0.57907 0.58424 Alpha virt. eigenvalues -- 0.59866 0.60353 0.62639 0.62871 0.64864 Alpha virt. eigenvalues -- 0.68992 0.69711 0.75898 0.80463 0.81376 Alpha virt. eigenvalues -- 0.81974 0.82438 0.83929 0.86877 0.88564 Alpha virt. eigenvalues -- 0.92517 0.93151 0.96744 0.98219 0.99540 Alpha virt. eigenvalues -- 1.04857 1.08084 1.11813 1.13983 1.16457 Alpha virt. eigenvalues -- 1.23852 1.24684 1.30654 1.31730 1.41906 Alpha virt. eigenvalues -- 1.42545 1.43983 1.45422 1.47768 1.49306 Alpha virt. eigenvalues -- 1.53731 1.59135 1.71647 1.75535 1.75655 Alpha virt. eigenvalues -- 1.79740 1.84745 1.88271 1.90352 1.95782 Alpha virt. eigenvalues -- 1.97880 2.00609 2.03632 2.05231 2.13296 Alpha virt. eigenvalues -- 2.13544 2.14124 2.19910 2.27553 2.29313 Alpha virt. eigenvalues -- 2.31535 2.35011 2.35542 2.52538 2.57488 Alpha virt. eigenvalues -- 2.58501 2.60131 2.66481 2.71751 2.72318 Alpha virt. eigenvalues -- 2.73173 2.82896 2.91743 2.97311 3.12189 Alpha virt. eigenvalues -- 3.40349 3.90170 4.06853 4.09337 4.10558 Alpha virt. eigenvalues -- 4.21198 4.31255 4.39072 4.68914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.893009 0.535033 -0.026828 -0.041404 -0.022189 0.502918 2 C 0.535033 4.852734 0.547607 -0.035420 -0.034216 -0.031856 3 C -0.026828 0.547607 4.863750 0.517769 -0.014146 -0.039889 4 C -0.041404 -0.035420 0.517769 5.013168 0.488855 -0.065488 5 C -0.022189 -0.034216 -0.014146 0.488855 5.005801 0.494830 6 C 0.502918 -0.031856 -0.039889 -0.065488 0.494830 4.995166 7 H -0.041966 0.004185 0.000267 0.006576 -0.043172 0.353649 8 C 0.006987 0.000147 0.004331 -0.030089 0.268977 -0.035720 9 O 0.000746 -0.000008 -0.000087 0.003415 -0.077819 0.002662 10 H -0.000015 -0.000040 -0.000045 0.000300 -0.122952 0.008913 11 H 0.000350 0.004440 -0.043573 0.353435 -0.046772 0.006071 12 H 0.004478 -0.041967 0.360660 -0.039482 0.003286 0.000687 13 H -0.042314 0.360383 -0.042190 0.004818 0.000618 0.004461 14 H 0.361694 -0.042476 0.004434 0.000820 0.003404 -0.040452 7 8 9 10 11 12 1 C -0.041966 0.006987 0.000746 -0.000015 0.000350 0.004478 2 C 0.004185 0.000147 -0.000008 -0.000040 0.004440 -0.041967 3 C 0.000267 0.004331 -0.000087 -0.000045 -0.043573 0.360660 4 C 0.006576 -0.030089 0.003415 0.000300 0.353435 -0.039482 5 C -0.043172 0.268977 -0.077819 -0.122952 -0.046772 0.003286 6 C 0.353649 -0.035720 0.002662 0.008913 0.006071 0.000687 7 H 0.555521 -0.009069 0.013782 0.000631 -0.000137 0.000016 8 C -0.009069 4.711302 0.550056 0.346384 -0.006694 -0.000115 9 O 0.013782 0.550056 7.971583 -0.058375 0.000079 0.000000 10 H 0.000631 0.346384 -0.058375 0.713112 0.009863 0.000009 11 H -0.000137 -0.006694 0.000079 0.009863 0.587053 -0.004947 12 H 0.000016 -0.000115 0.000000 0.000009 -0.004947 0.582571 13 H -0.000152 0.000006 0.000000 -0.000000 -0.000171 -0.005389 14 H -0.004422 -0.000136 0.000003 0.000003 0.000017 -0.000169 13 14 1 C -0.042314 0.361694 2 C 0.360383 -0.042476 3 C -0.042190 0.004434 4 C 0.004818 0.000820 5 C 0.000618 0.003404 6 C 0.004461 -0.040452 7 H -0.000152 -0.004422 8 C 0.000006 -0.000136 9 O 0.000000 0.000003 10 H -0.000000 0.000003 11 H -0.000171 0.000017 12 H -0.005389 -0.000169 13 H 0.583878 -0.005334 14 H -0.005334 0.580603 Mulliken charges: 1 1 C -0.130500 2 C -0.118546 3 C -0.132059 4 C -0.177273 5 C 0.095494 6 C -0.155953 7 H 0.164289 8 C 0.193632 9 O -0.406036 10 H 0.102211 11 H 0.140986 12 H 0.140360 13 H 0.141385 14 H 0.142009 Sum of Mulliken charges = -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011509 2 C 0.022838 3 C 0.008301 4 C -0.036287 5 C 0.095494 6 C 0.008337 8 C 0.295843 9 O -0.406036 Electronic spatial extent (au): = 935.8703 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2165 Y= -2.4482 Z= 0.0000 Tot= 3.3025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0000 YY= -46.2888 ZZ= -47.8627 XY= -5.9269 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0505 YY= -0.2383 ZZ= -1.8122 XY= -5.9269 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3727 YYY= -19.9943 ZZZ= -0.0000 XYY= -15.6299 XXY= -9.7297 XXZ= -0.0000 XZZ= 3.4114 YZZ= 6.8655 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.9760 YYYY= -779.0523 ZZZZ= -47.0504 XXXY= -97.0255 XXXZ= 0.0000 YYYX= -125.1576 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -205.1977 XXZZ= -77.1921 YYZZ= -141.3989 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.5677 N-N= 3.205660525453D+02 E-N=-1.444194258964D+03 KE= 3.422908325564D+02 Symmetry A' KE= 3.322123093041D+02 Symmetry A" KE= 1.007852325229D+01 B after Tr= -0.000960 0.000000 0.005955 Rot= 1.000000 -0.000000 -0.000930 0.000000 Ang= -0.11 deg. Final structure in terms of initial Z-matrix: C C,1,B1 C,2,B2,1,A1 C,3,B3,2,A2,1,D1,0 C,4,B4,3,A3,2,D2,0 C,1,B5,2,A4,3,D3,0 H,6,B6,1,A5,2,D4,0 C,5,B7,6,A6,1,D5,0 O,8,B8,5,A7,6,D6,0 H,8,B9,5,A8,6,D7,0 H,4,B10,5,A9,6,D8,0 H,3,B11,4,A10,5,D9,0 H,2,B12,1,A11,6,D10,0 H,1,B13,2,A12,3,D11,0 Variables: B1=1.40016607 B2=1.39678064 B3=1.39415731 B4=1.40086601 B5=1.39066784 B6=1.0857861 B7=1.48032716 B8=1.21622407 B9=1.11330971 B10=1.08820962 B11=1.08637613 B12=1.08683067 B13=1.08653134 A1=120.36532373 A2=119.69004319 A3=120.16444045 A4=119.97732436 A5=121.58532298 A6=120.2735858 A7=124.80143841 A8=114.54967576 A9=119.49977058 A10=120.17173179 A11=119.82479778 A12=119.94275523 D1=0. D2=0. D3=0. D4=180. D5=180. D6=0. D7=180. D8=180. D9=180. D10=180. D11=180. Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\FOpt\RB3LYP\6-31G(d)\C7H6O1\BESSELMAN\13-Feb-2024 \0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C7H6O benzaldehyde\\ 0,1\C,0.0271602927,0.,0.005885519\C,0.0450370914,0.,1.4059374604\C,1.2 591238909,0.,2.0965816542\C,2.4581889791,0.,1.3853028613\C,2.445677153 8,0.,-0.0155072681\C,1.2228191986,0.,-0.7042953206\H,1.2394277078,0.,- 1.7899543859\C,3.7233213336,0.,-0.7631661905\O,3.8180232054,0.,-1.9756 976518\H,4.6340103064,0.,-0.1227724797\H,3.4100687879,0.,1.9126784531\ H,1.2686886074,0.,3.1829156807\H,-0.8908649591,0.,1.9584664187\H,-0.92 11932274,0.,-0.5243747508\\Version=ES64L-G16RevC.01\State=1-A'\HF=-345 .573442\RMSD=2.373e-09\RMSF=1.726e-05\Dipole=-0.6397229,0.,1.1309108\Q uadrupole=2.6247779,-1.3473399,-1.277438,0.,4.0415819,0.\PG=CS [SG(C7H 6O1)]\\@ The archive entry for this job was punched. THE HURRIEDER I GO, THE BEHINDER I GET. Job cpu time: 0 days 0 hours 1 minutes 52.3 seconds. Elapsed time: 0 days 0 hours 1 minutes 52.5 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 13 07:48:38 2024. 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-1704971/106813/Gau-595762.chk" ------------------ C7H6O benzaldehyde ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. (old form). C,0,0.0271602927,0.,0.005885519 C,0,0.0450370914,0.,1.4059374604 C,0,1.2591238909,0.,2.0965816542 C,0,2.4581889791,0.,1.3853028613 C,0,2.4456771538,0.,-0.0155072681 C,0,1.2228191986,0.,-0.7042953206 H,0,1.2394277078,0.,-1.7899543859 C,0,3.7233213336,0.,-0.7631661905 O,0,3.8180232054,0.,-1.9756976518 H,0,4.6340103064,0.,-0.1227724797 H,0,3.4100687879,0.,1.9126784531 H,0,1.2686886074,0.,3.1829156807 H,0,-0.8908649591,0.,1.9584664187 H,0,-0.9211932274,0.,-0.5243747508 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4002 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.3907 calculate D2E/DX2 analytically ! ! R3 R(1,14) 1.0865 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.3968 calculate D2E/DX2 analytically ! ! R5 R(2,13) 1.0868 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.3942 calculate D2E/DX2 analytically ! ! R7 R(3,12) 1.0864 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4009 calculate D2E/DX2 analytically ! ! R9 R(4,11) 1.0882 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.4035 calculate D2E/DX2 analytically ! ! R11 R(5,8) 1.4803 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.0858 calculate D2E/DX2 analytically ! ! R13 R(8,9) 1.2162 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.1133 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 119.9773 calculate D2E/DX2 analytically ! ! A2 A(2,1,14) 119.9428 calculate D2E/DX2 analytically ! ! A3 A(6,1,14) 120.0799 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.3653 calculate D2E/DX2 analytically ! ! A5 A(1,2,13) 119.8248 calculate D2E/DX2 analytically ! ! A6 A(3,2,13) 119.8099 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 119.69 calculate D2E/DX2 analytically ! ! A8 A(2,3,12) 120.1382 calculate D2E/DX2 analytically ! ! A9 A(4,3,12) 120.1717 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 120.1644 calculate D2E/DX2 analytically ! ! A11 A(3,4,11) 120.3358 calculate D2E/DX2 analytically ! ! A12 A(5,4,11) 119.4998 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.9026 calculate D2E/DX2 analytically ! ! A14 A(4,5,8) 119.8238 calculate D2E/DX2 analytically ! ! A15 A(6,5,8) 120.2736 calculate D2E/DX2 analytically ! ! A16 A(1,6,5) 119.9003 calculate D2E/DX2 analytically ! ! A17 A(1,6,7) 121.5853 calculate D2E/DX2 analytically ! ! A18 A(5,6,7) 118.5144 calculate D2E/DX2 analytically ! ! A19 A(5,8,9) 124.8014 calculate D2E/DX2 analytically ! ! A20 A(5,8,10) 114.5497 calculate D2E/DX2 analytically ! ! A21 A(9,8,10) 120.6489 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) 0.0 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,13) 180.0 calculate D2E/DX2 analytically ! ! D3 D(14,1,2,3) 180.0 calculate D2E/DX2 analytically ! ! D4 D(14,1,2,13) 0.0 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,5) 0.0 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,7) 180.0 calculate D2E/DX2 analytically ! ! D7 D(14,1,6,5) 180.0 calculate D2E/DX2 analytically ! ! D8 D(14,1,6,7) 0.0 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) 0.0 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,12) 180.0 calculate D2E/DX2 analytically ! ! D11 D(13,2,3,4) 180.0 calculate D2E/DX2 analytically ! ! D12 D(13,2,3,12) 0.0 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.0 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,11) 180.0 calculate D2E/DX2 analytically ! ! D15 D(12,3,4,5) 180.0 calculate D2E/DX2 analytically ! ! D16 D(12,3,4,11) 0.0 calculate D2E/DX2 analytically ! ! D17 D(3,4,5,6) 0.0 calculate D2E/DX2 analytically ! ! D18 D(3,4,5,8) 180.0 calculate D2E/DX2 analytically ! ! D19 D(11,4,5,6) 180.0 calculate D2E/DX2 analytically ! ! D20 D(11,4,5,8) 0.0 calculate D2E/DX2 analytically ! ! D21 D(4,5,6,1) 0.0 calculate D2E/DX2 analytically ! ! D22 D(4,5,6,7) 180.0 calculate D2E/DX2 analytically ! ! D23 D(8,5,6,1) 180.0 calculate D2E/DX2 analytically ! ! D24 D(8,5,6,7) 0.0 calculate D2E/DX2 analytically ! ! D25 D(4,5,8,9) 180.0 calculate D2E/DX2 analytically ! ! D26 D(4,5,8,10) 0.0 calculate D2E/DX2 analytically ! ! D27 D(6,5,8,9) 0.0 calculate D2E/DX2 analytically ! ! D28 D(6,5,8,10) 180.0 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 0.027160 -0.000000 0.005886 2 6 0 0.045037 0.000000 1.405937 3 6 0 1.259124 0.000000 2.096582 4 6 0 2.458189 0.000000 1.385303 5 6 0 2.445677 -0.000000 -0.015507 6 6 0 1.222819 -0.000000 -0.704295 7 1 0 1.239428 -0.000000 -1.789954 8 6 0 3.723321 -0.000000 -0.763166 9 8 0 3.818023 -0.000000 -1.975698 10 1 0 4.634010 0.000000 -0.122772 11 1 0 3.410069 0.000000 1.912678 12 1 0 1.268689 0.000000 3.182916 13 1 0 -0.890865 0.000000 1.958466 14 1 0 -0.921193 -0.000000 -0.524375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.400166 0.000000 3 C 2.426674 1.396781 0.000000 4 C 2.795119 2.413240 1.394157 0.000000 5 C 2.418611 2.789906 2.422566 1.400866 0.000000 6 C 1.390668 2.416662 2.801112 2.427459 1.403499 7 H 2.166710 3.411787 3.886586 3.401123 2.145624 8 C 3.775321 4.270221 3.774974 2.493287 1.480327 9 O 4.277536 5.066644 4.809514 3.625669 2.392839 10 H 4.608646 4.836903 4.039231 2.647355 2.190960 11 H 3.883288 3.402973 2.158792 1.088210 2.155911 12 H 3.410999 2.157539 1.086376 2.155533 3.408110 13 H 2.157624 1.086831 2.154421 3.397746 3.876736 14 H 1.086531 2.158635 3.409281 3.881635 3.405108 6 7 8 9 10 6 C 0.000000 7 H 1.085786 0.000000 8 C 2.501195 2.687754 0.000000 9 O 2.889904 2.585277 1.216224 0.000000 10 H 3.460404 3.781889 1.113310 2.024640 0.000000 11 H 3.410662 4.291989 2.694118 3.909718 2.375099 12 H 3.887482 4.972956 4.647234 5.754164 4.717305 13 H 3.399700 4.311474 5.357051 6.136063 5.903880 14 H 2.151548 2.503992 4.650649 4.956461 5.569701 11 12 13 14 11 H 0.000000 12 H 2.489781 0.000000 13 H 4.301177 2.482528 0.000000 14 H 4.969815 4.305762 2.483026 0.000000 Stoichiometry C7H6O Framework group CS[SG(C7H6O)] Deg. of freedom 25 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.741052 -1.726858 -0.000000 2 6 0 -0.593445 -2.150631 -0.000000 3 6 0 -1.631173 -1.215689 -0.000000 4 6 0 -1.333527 0.146325 0.000000 5 6 0 -0.000000 0.575428 0.000000 6 6 0 1.038728 -0.368423 -0.000000 7 1 0 2.063960 -0.010890 -0.000000 8 6 0 0.307439 2.023479 0.000000 9 8 0 1.428509 2.495075 0.000000 10 1 0 -0.587083 2.686268 0.000000 11 1 0 -2.133744 0.883788 0.000000 12 1 0 -2.665286 -1.548592 0.000000 13 1 0 -0.823257 -3.212887 -0.000000 14 1 0 1.542897 -2.460067 -0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2306900 1.5596145 1.2013982 Standard basis: 6-31G(d) (6D, 7F) There are 100 symmetry adapted cartesian basis functions of A' symmetry. There are 32 symmetry adapted cartesian basis functions of A" symmetry. There are 100 symmetry adapted basis functions of A' symmetry. There are 32 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 320.5660525453 Hartrees. NAtoms= 14 NActive= 14 NUniq= 14 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 132 RedAO= T EigKep= 4.74D-04 NBF= 100 32 NBsUse= 132 1.00D-06 EigRej= -1.00D+00 NBFU= 100 32 Initial guess from the checkpoint file: "/scratch/webmo-1704971/106813/Gau-595762.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=59233413. 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) = -345.573442036 A.U. after 1 cycles NFock= 1 Conv=0.13D-08 -V/T= 2.0096 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=59239334. There are 45 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 42 vectors produced by pass 0 Test12= 6.47D-15 2.22D-09 XBig12= 1.36D+02 7.98D+00. AX will form 42 AO Fock derivatives at one time. 42 vectors produced by pass 1 Test12= 6.47D-15 2.22D-09 XBig12= 1.97D+01 1.05D+00. 42 vectors produced by pass 2 Test12= 6.47D-15 2.22D-09 XBig12= 1.69D-01 8.75D-02. 42 vectors produced by pass 3 Test12= 6.47D-15 2.22D-09 XBig12= 5.75D-04 4.02D-03. 42 vectors produced by pass 4 Test12= 6.47D-15 2.22D-09 XBig12= 4.37D-07 1.00D-04. 30 vectors produced by pass 5 Test12= 6.47D-15 2.22D-09 XBig12= 2.71D-10 2.67D-06. 3 vectors produced by pass 6 Test12= 6.47D-15 2.22D-09 XBig12= 1.71D-13 6.52D-08. 1 vectors produced by pass 7 Test12= 6.47D-15 2.22D-09 XBig12= 8.55D-17 2.38D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 244 with 45 vectors. Isotropic polarizability for W= 0.000000 70.38 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 -- -19.14518 -10.27477 -10.21061 -10.20988 -10.20617 Alpha occ. eigenvalues -- -10.20563 -10.20494 -10.20436 -1.03984 -0.86890 Alpha occ. eigenvalues -- -0.77265 -0.75996 -0.65361 -0.62008 -0.57531 Alpha occ. eigenvalues -- -0.52529 -0.48545 -0.46286 -0.44170 -0.43504 Alpha occ. eigenvalues -- -0.42463 -0.40541 -0.36969 -0.36394 -0.35612 Alpha occ. eigenvalues -- -0.26690 -0.26386 -0.25518 Alpha virt. eigenvalues -- -0.06292 -0.01424 0.03976 0.08706 0.11529 Alpha virt. eigenvalues -- 0.14877 0.15274 0.16012 0.17513 0.17955 Alpha virt. eigenvalues -- 0.25485 0.26200 0.29397 0.31299 0.33127 Alpha virt. eigenvalues -- 0.36544 0.49568 0.49908 0.52612 0.53363 Alpha virt. eigenvalues -- 0.53622 0.55062 0.55549 0.57907 0.58424 Alpha virt. eigenvalues -- 0.59866 0.60353 0.62639 0.62871 0.64864 Alpha virt. eigenvalues -- 0.68992 0.69711 0.75898 0.80463 0.81376 Alpha virt. eigenvalues -- 0.81974 0.82438 0.83929 0.86877 0.88564 Alpha virt. eigenvalues -- 0.92517 0.93151 0.96744 0.98219 0.99540 Alpha virt. eigenvalues -- 1.04857 1.08084 1.11813 1.13983 1.16457 Alpha virt. eigenvalues -- 1.23852 1.24684 1.30654 1.31730 1.41906 Alpha virt. eigenvalues -- 1.42545 1.43983 1.45422 1.47768 1.49306 Alpha virt. eigenvalues -- 1.53731 1.59135 1.71647 1.75535 1.75655 Alpha virt. eigenvalues -- 1.79740 1.84745 1.88271 1.90352 1.95782 Alpha virt. eigenvalues -- 1.97880 2.00609 2.03632 2.05231 2.13296 Alpha virt. eigenvalues -- 2.13544 2.14124 2.19910 2.27553 2.29313 Alpha virt. eigenvalues -- 2.31535 2.35011 2.35542 2.52538 2.57488 Alpha virt. eigenvalues -- 2.58501 2.60131 2.66481 2.71751 2.72318 Alpha virt. eigenvalues -- 2.73173 2.82896 2.91743 2.97311 3.12189 Alpha virt. eigenvalues -- 3.40349 3.90170 4.06853 4.09337 4.10558 Alpha virt. eigenvalues -- 4.21198 4.31255 4.39072 4.68914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.893009 0.535033 -0.026828 -0.041404 -0.022189 0.502918 2 C 0.535033 4.852734 0.547607 -0.035420 -0.034216 -0.031856 3 C -0.026828 0.547607 4.863750 0.517769 -0.014146 -0.039889 4 C -0.041404 -0.035420 0.517769 5.013168 0.488855 -0.065488 5 C -0.022189 -0.034216 -0.014146 0.488855 5.005801 0.494830 6 C 0.502918 -0.031856 -0.039889 -0.065488 0.494830 4.995166 7 H -0.041966 0.004185 0.000267 0.006576 -0.043172 0.353649 8 C 0.006987 0.000147 0.004331 -0.030089 0.268977 -0.035720 9 O 0.000746 -0.000008 -0.000087 0.003415 -0.077819 0.002662 10 H -0.000015 -0.000040 -0.000045 0.000300 -0.122952 0.008913 11 H 0.000350 0.004440 -0.043573 0.353435 -0.046772 0.006071 12 H 0.004478 -0.041967 0.360660 -0.039482 0.003286 0.000687 13 H -0.042314 0.360383 -0.042190 0.004818 0.000618 0.004461 14 H 0.361694 -0.042476 0.004434 0.000820 0.003404 -0.040452 7 8 9 10 11 12 1 C -0.041966 0.006987 0.000746 -0.000015 0.000350 0.004478 2 C 0.004185 0.000147 -0.000008 -0.000040 0.004440 -0.041967 3 C 0.000267 0.004331 -0.000087 -0.000045 -0.043573 0.360660 4 C 0.006576 -0.030089 0.003415 0.000300 0.353435 -0.039482 5 C -0.043172 0.268977 -0.077819 -0.122952 -0.046772 0.003286 6 C 0.353649 -0.035720 0.002662 0.008913 0.006071 0.000687 7 H 0.555521 -0.009069 0.013782 0.000631 -0.000137 0.000016 8 C -0.009069 4.711302 0.550056 0.346384 -0.006694 -0.000115 9 O 0.013782 0.550056 7.971583 -0.058375 0.000079 0.000000 10 H 0.000631 0.346384 -0.058375 0.713112 0.009863 0.000009 11 H -0.000137 -0.006694 0.000079 0.009863 0.587053 -0.004947 12 H 0.000016 -0.000115 0.000000 0.000009 -0.004947 0.582570 13 H -0.000152 0.000006 0.000000 -0.000000 -0.000171 -0.005389 14 H -0.004422 -0.000136 0.000003 0.000003 0.000017 -0.000169 13 14 1 C -0.042314 0.361694 2 C 0.360383 -0.042476 3 C -0.042190 0.004434 4 C 0.004818 0.000820 5 C 0.000618 0.003404 6 C 0.004461 -0.040452 7 H -0.000152 -0.004422 8 C 0.000006 -0.000136 9 O 0.000000 0.000003 10 H -0.000000 0.000003 11 H -0.000171 0.000017 12 H -0.005389 -0.000169 13 H 0.583878 -0.005334 14 H -0.005334 0.580603 Mulliken charges: 1 1 C -0.130500 2 C -0.118546 3 C -0.132059 4 C -0.177273 5 C 0.095494 6 C -0.155953 7 H 0.164289 8 C 0.193632 9 O -0.406036 10 H 0.102211 11 H 0.140986 12 H 0.140360 13 H 0.141385 14 H 0.142009 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011509 2 C 0.022838 3 C 0.008301 4 C -0.036287 5 C 0.095494 6 C 0.008337 8 C 0.295843 9 O -0.406036 APT charges: 1 1 C -0.056690 2 C 0.042175 3 C -0.060515 4 C 0.037556 5 C -0.292829 6 C 0.013705 7 H 0.063744 8 C 0.929771 9 O -0.688800 10 H -0.084339 11 H 0.030925 12 H 0.021617 13 H 0.022906 14 H 0.020773 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.035917 2 C 0.065082 3 C -0.038898 4 C 0.068481 5 C -0.292829 6 C 0.077449 8 C 0.845433 9 O -0.688800 Electronic spatial extent (au): = 935.8703 Charge= -0.0000 electrons Dipole moment (field-independent basis, Debye): X= -2.2165 Y= -2.4482 Z= 0.0000 Tot= 3.3025 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.0000 YY= -46.2888 ZZ= -47.8627 XY= -5.9269 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0505 YY= -0.2383 ZZ= -1.8122 XY= -5.9269 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.3727 YYY= -19.9944 ZZZ= 0.0000 XYY= -15.6299 XXY= -9.7297 XXZ= -0.0000 XZZ= 3.4114 YZZ= 6.8655 YYZ= 0.0000 XYZ= -0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -366.9760 YYYY= -779.0523 ZZZZ= -47.0504 XXXY= -97.0255 XXXZ= 0.0000 YYYX= -125.1576 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -205.1977 XXZZ= -77.1921 YYZZ= -141.3989 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -28.5677 N-N= 3.205660525453D+02 E-N=-1.444194260554D+03 KE= 3.422908332864D+02 Symmetry A' KE= 3.322123098568D+02 Symmetry A" KE= 1.007852342955D+01 Exact polarizability: 84.371 7.651 100.759 -0.000 0.000 26.009 Approx polarizability: 150.300 17.011 163.544 -0.000 0.000 39.514 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 --- 0.0009 0.0009 0.0010 2.2695 3.3585 3.3800 Low frequencies --- 125.0507 221.0494 240.2270 Diagonal vibrational polarizability: 1.8031246 10.0911020 13.6301621 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 -- 125.0507 221.0494 240.2270 Red. masses -- 5.1607 5.6714 2.4156 Frc consts -- 0.0475 0.1633 0.0821 IR Inten -- 4.2203 7.6092 6.3455 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.05 -0.08 -0.18 -0.00 0.00 0.00 0.04 2 6 0.00 0.00 0.19 -0.13 -0.04 0.00 0.00 0.00 0.14 3 6 0.00 -0.00 0.15 -0.01 0.09 0.00 -0.00 -0.00 -0.05 4 6 -0.00 0.00 -0.10 0.18 0.04 -0.00 -0.00 -0.00 -0.13 5 6 -0.00 0.00 -0.24 0.22 -0.09 -0.00 -0.00 0.00 -0.10 6 6 -0.00 0.00 -0.24 0.12 -0.21 -0.00 -0.00 0.00 -0.13 7 1 -0.00 0.00 -0.34 0.18 -0.37 -0.00 -0.00 0.00 -0.16 8 6 -0.00 0.00 -0.16 -0.02 -0.02 0.00 0.00 -0.00 0.23 9 8 0.00 -0.00 0.35 -0.18 0.35 0.00 0.00 -0.00 -0.06 10 1 0.00 0.00 -0.52 -0.22 -0.29 0.00 0.00 0.00 0.83 11 1 -0.00 -0.00 -0.12 0.28 0.14 -0.00 -0.00 -0.00 -0.15 12 1 0.00 -0.00 0.32 -0.06 0.23 0.00 0.00 -0.00 -0.05 13 1 0.00 0.00 0.40 -0.25 -0.01 0.00 0.00 0.00 0.33 14 1 0.00 0.00 -0.04 -0.17 -0.29 -0.00 0.00 0.00 0.14 4 5 6 A" A' A" Frequencies -- 419.7148 443.1056 467.3960 Red. masses -- 2.9695 6.9943 3.0138 Frc consts -- 0.3082 0.8091 0.3879 IR Inten -- 0.1399 0.1769 3.5713 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.22 -0.11 -0.08 -0.00 0.00 0.00 -0.11 2 6 -0.00 -0.00 -0.04 -0.03 -0.28 0.00 0.00 0.00 0.21 3 6 0.00 -0.00 -0.18 0.02 -0.23 -0.00 -0.00 0.00 -0.16 4 6 0.00 -0.00 0.23 -0.06 -0.15 -0.00 -0.00 0.00 -0.02 5 6 0.00 0.00 -0.04 -0.08 0.14 0.00 -0.00 -0.00 0.30 6 6 0.00 -0.00 -0.20 -0.22 -0.02 -0.00 -0.00 0.00 -0.08 7 1 0.00 -0.00 -0.42 -0.18 -0.12 -0.00 -0.00 0.00 -0.37 8 6 -0.00 0.00 -0.04 0.20 0.26 -0.00 0.00 -0.00 -0.01 9 8 -0.00 0.00 0.03 0.21 0.30 0.00 0.00 0.00 -0.01 10 1 -0.00 0.00 -0.07 0.25 0.32 -0.00 0.00 -0.00 -0.41 11 1 0.00 0.00 0.52 -0.23 -0.33 0.00 -0.00 -0.00 -0.22 12 1 -0.00 0.00 -0.38 0.00 -0.19 -0.00 0.00 -0.00 -0.43 13 1 0.00 -0.00 -0.09 0.03 -0.30 0.00 -0.00 0.00 0.39 14 1 0.00 0.00 0.47 0.02 0.07 -0.00 -0.00 -0.00 -0.35 7 8 9 A' A' A" Frequencies -- 630.5221 662.3291 704.0658 Red. masses -- 6.4258 6.4842 2.2621 Frc consts -- 1.5051 1.6759 0.6607 IR Inten -- 0.3868 23.4147 17.5858 Atom AN X Y Z X Y Z X Y Z 1 6 -0.19 0.30 -0.00 -0.14 -0.03 -0.00 0.00 -0.00 0.17 2 6 -0.15 0.01 0.00 -0.07 -0.24 0.00 -0.00 -0.00 -0.10 3 6 -0.27 -0.20 -0.00 0.24 0.05 0.00 -0.00 -0.00 0.17 4 6 0.18 -0.28 -0.00 0.29 0.04 -0.00 0.00 -0.00 -0.12 5 6 0.14 -0.01 0.00 0.09 0.23 0.00 0.00 0.00 0.14 6 6 0.25 0.19 0.00 -0.07 0.01 0.00 0.00 -0.00 -0.12 7 1 0.31 0.02 0.00 0.03 -0.28 0.00 0.00 -0.00 -0.50 8 6 -0.00 0.02 0.00 -0.24 0.23 0.00 -0.00 0.00 0.02 9 8 0.02 -0.02 -0.00 -0.08 -0.24 -0.00 0.00 0.00 -0.00 10 1 0.00 0.02 -0.00 -0.13 0.38 -0.00 -0.00 0.00 -0.06 11 1 0.28 -0.17 -0.00 0.18 -0.09 -0.00 0.00 0.00 -0.53 12 1 -0.33 -0.01 -0.00 0.14 0.37 -0.00 -0.00 0.00 -0.09 13 1 0.26 -0.08 0.00 -0.18 -0.21 0.00 0.00 -0.00 -0.58 14 1 -0.30 0.18 -0.00 -0.02 0.11 -0.00 0.00 -0.00 -0.08 10 11 12 A" A' A" Frequencies -- 764.8647 842.6078 868.4815 Red. masses -- 1.4511 4.6606 1.2477 Frc consts -- 0.5002 1.9496 0.5545 IR Inten -- 42.0147 30.5158 0.0311 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.00 0.18 -0.20 -0.00 0.00 -0.00 -0.08 2 6 -0.00 -0.00 -0.10 0.01 0.14 0.00 0.00 0.00 -0.01 3 6 0.00 -0.00 -0.01 -0.19 -0.05 -0.00 -0.00 -0.00 0.07 4 6 0.00 -0.00 -0.09 -0.08 -0.04 -0.00 0.00 -0.00 0.08 5 6 0.00 0.00 0.12 -0.00 0.03 0.00 0.00 0.00 0.01 6 6 -0.00 0.00 -0.08 0.19 -0.12 0.00 0.00 -0.00 -0.07 7 1 0.00 -0.00 0.16 0.20 -0.12 0.00 0.00 -0.00 0.44 8 6 -0.00 0.00 0.03 -0.14 0.34 0.00 -0.00 0.00 -0.01 9 8 -0.00 -0.00 -0.01 0.03 -0.06 -0.00 -0.00 -0.00 0.00 10 1 0.00 0.00 -0.21 0.03 0.56 -0.00 -0.00 0.00 0.01 11 1 0.00 0.00 0.23 -0.05 0.01 0.00 -0.00 -0.00 -0.52 12 1 0.00 -0.00 0.58 -0.13 -0.23 -0.00 -0.00 0.00 -0.47 13 1 -0.00 -0.00 0.46 -0.06 0.15 -0.00 -0.00 0.00 0.07 14 1 -0.00 0.00 0.54 -0.04 -0.45 -0.00 -0.00 -0.00 0.54 13 14 15 A" A" A" Frequencies -- 940.3716 983.4126 1007.8384 Red. masses -- 1.3218 1.3531 1.2977 Frc consts -- 0.6887 0.7710 0.7766 IR Inten -- 1.6507 0.1216 0.0239 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 0.00 -0.02 0.00 -0.00 0.06 -0.00 0.00 -0.09 2 6 -0.00 -0.00 0.10 0.00 0.00 0.05 -0.00 -0.00 0.09 3 6 0.00 0.00 0.04 -0.00 -0.00 -0.10 0.00 -0.00 -0.06 4 6 -0.00 0.00 -0.10 0.00 -0.00 0.07 -0.00 0.00 0.01 5 6 -0.00 -0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.02 6 6 -0.00 0.00 -0.07 -0.00 0.00 -0.10 0.00 0.00 0.05 7 1 -0.00 -0.00 0.44 -0.00 -0.00 0.56 0.00 -0.00 -0.36 8 6 0.00 -0.00 0.05 -0.00 0.00 0.01 0.00 -0.00 -0.05 9 8 -0.00 0.00 -0.01 0.00 -0.00 -0.00 -0.00 -0.00 0.01 10 1 0.00 -0.00 -0.24 0.00 0.00 -0.05 -0.00 -0.00 0.22 11 1 -0.00 0.00 0.59 0.00 -0.00 -0.41 -0.00 0.00 -0.14 12 1 0.00 0.00 -0.23 -0.00 -0.00 0.54 0.00 -0.00 0.40 13 1 0.00 -0.00 -0.56 -0.00 0.00 -0.27 -0.00 -0.00 -0.55 14 1 0.00 0.00 0.10 -0.00 -0.00 -0.34 -0.00 -0.00 0.57 16 17 18 A' A" A' Frequencies -- 1018.3978 1036.4495 1051.1268 Red. masses -- 6.2709 1.7724 2.1487 Frc consts -- 3.8319 1.1218 1.3987 IR Inten -- 0.5179 0.1659 1.2845 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.00 -0.00 0.02 -0.18 0.06 0.00 2 6 -0.09 -0.37 -0.00 -0.00 -0.00 -0.01 0.04 0.14 -0.00 3 6 0.05 0.01 0.00 0.00 0.00 0.01 0.18 -0.02 0.00 4 6 -0.30 0.26 0.00 -0.00 0.00 -0.05 -0.08 -0.03 0.00 5 6 -0.01 -0.02 -0.00 0.00 0.00 0.11 -0.00 -0.02 -0.00 6 6 0.39 0.11 -0.00 0.00 0.00 -0.05 0.06 -0.06 -0.00 7 1 0.42 0.08 0.00 0.00 0.00 0.28 0.18 -0.44 -0.00 8 6 -0.00 -0.01 0.00 -0.00 -0.00 -0.22 -0.01 0.02 0.00 9 8 -0.00 0.00 -0.00 -0.00 -0.00 0.05 0.00 0.00 -0.00 10 1 0.02 0.02 -0.00 0.00 0.00 0.88 0.01 0.03 -0.00 11 1 -0.36 0.22 -0.00 -0.00 -0.00 0.23 -0.31 -0.28 -0.00 12 1 0.04 -0.02 -0.00 0.00 -0.00 -0.08 0.31 -0.38 -0.00 13 1 -0.10 -0.39 0.00 -0.00 -0.00 0.06 0.05 0.15 0.00 14 1 -0.05 -0.00 -0.00 -0.00 -0.00 -0.15 -0.43 -0.20 -0.00 19 20 21 A' A' A' Frequencies -- 1110.1406 1194.1495 1198.7909 Red. masses -- 1.5374 1.1224 1.2032 Frc consts -- 1.1163 0.9430 1.0188 IR Inten -- 3.9166 4.3243 22.7778 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.06 0.00 -0.05 -0.03 -0.00 0.04 -0.00 -0.00 2 6 -0.08 0.02 0.00 0.07 -0.02 0.00 0.02 0.00 -0.00 3 6 0.09 0.05 0.00 -0.01 0.03 -0.00 -0.04 0.05 -0.00 4 6 0.02 -0.11 0.00 0.00 0.01 -0.00 -0.04 -0.04 0.00 5 6 -0.05 -0.02 -0.00 -0.01 -0.03 0.00 0.02 0.08 -0.00 6 6 0.06 0.08 0.00 -0.01 0.01 0.00 0.01 -0.02 0.00 7 1 -0.09 0.55 -0.00 -0.11 0.30 0.00 0.15 -0.41 -0.00 8 6 0.01 -0.01 0.00 -0.00 0.02 -0.00 0.01 -0.04 0.00 9 8 0.01 0.01 -0.00 0.00 -0.00 0.00 -0.01 -0.00 -0.00 10 1 0.03 0.02 -0.00 0.01 0.04 0.00 -0.04 -0.10 -0.00 11 1 -0.23 -0.39 0.00 0.02 0.04 -0.00 -0.42 -0.46 -0.00 12 1 0.02 0.29 0.00 -0.10 0.31 0.00 -0.20 0.53 0.00 13 1 -0.50 0.11 -0.00 0.66 -0.15 0.00 0.19 -0.04 -0.00 14 1 -0.15 -0.26 0.00 -0.39 -0.41 -0.00 0.16 0.12 0.00 22 23 24 A' A' A' Frequencies -- 1234.5997 1347.1738 1370.5225 Red. masses -- 2.6722 1.6180 3.9754 Frc consts -- 2.3998 1.7301 4.3995 IR Inten -- 54.8586 17.1191 4.6293 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.11 0.00 -0.07 -0.03 -0.00 -0.11 -0.14 0.00 2 6 -0.00 0.01 -0.00 0.00 0.00 0.00 0.24 -0.06 -0.00 3 6 -0.07 -0.08 0.00 -0.04 0.07 -0.00 -0.05 0.18 0.00 4 6 0.02 0.06 0.00 -0.03 0.02 -0.00 -0.15 -0.19 0.00 5 6 0.10 0.30 -0.00 0.17 -0.07 0.00 0.14 -0.04 -0.00 6 6 -0.02 0.09 -0.00 -0.02 -0.03 0.00 -0.05 0.25 -0.00 7 1 -0.03 0.14 -0.00 -0.20 0.50 0.00 0.18 -0.44 -0.00 8 6 0.03 -0.12 0.00 -0.02 0.07 -0.00 -0.01 0.03 0.00 9 8 -0.03 -0.02 -0.00 0.01 -0.02 -0.00 0.01 -0.01 -0.00 10 1 -0.15 -0.37 -0.00 -0.17 -0.12 0.00 -0.09 -0.08 -0.00 11 1 -0.16 -0.12 0.00 -0.36 -0.34 -0.00 0.37 0.37 0.00 12 1 0.07 -0.56 -0.00 0.09 -0.34 0.00 -0.01 0.04 -0.00 13 1 -0.05 0.02 -0.00 0.18 -0.04 0.00 -0.45 0.09 -0.00 14 1 -0.29 -0.47 0.00 0.28 0.37 -0.00 -0.05 -0.07 0.00 25 26 27 A' A' A' Frequencies -- 1441.4106 1502.6282 1539.5122 Red. masses -- 1.2849 2.1215 2.2223 Frc consts -- 1.5729 2.8223 3.1033 IR Inten -- 8.6306 11.7085 0.7114 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.00 -0.01 -0.12 -0.00 -0.13 -0.09 -0.00 2 6 -0.00 0.00 -0.00 -0.13 0.02 0.00 0.03 0.10 0.00 3 6 -0.02 0.05 0.00 0.04 0.13 -0.00 0.08 -0.12 -0.00 4 6 0.02 -0.01 0.00 0.04 -0.09 -0.00 -0.11 -0.05 -0.00 5 6 0.01 0.02 -0.00 -0.16 0.03 0.00 0.01 0.15 0.00 6 6 0.01 0.02 -0.00 0.07 0.07 0.00 0.09 -0.09 0.00 7 1 0.02 0.01 -0.00 0.16 -0.15 0.00 -0.07 0.42 0.00 8 6 0.03 -0.09 0.00 -0.01 -0.00 -0.00 0.00 -0.04 -0.00 9 8 -0.08 0.01 0.00 0.05 0.01 -0.00 -0.00 -0.00 -0.00 10 1 0.64 0.69 0.00 -0.25 -0.30 0.00 0.01 -0.03 0.00 11 1 -0.04 -0.09 -0.00 0.20 0.06 -0.00 0.27 0.38 -0.00 12 1 0.06 -0.19 -0.00 0.21 -0.36 0.00 -0.10 0.46 0.00 13 1 0.14 -0.03 0.00 0.60 -0.14 0.00 0.03 0.12 0.00 14 1 0.12 0.10 -0.00 0.29 0.18 -0.00 0.31 0.40 -0.00 28 29 30 A' A' A' Frequencies -- 1642.0761 1659.7928 1800.6549 Red. masses -- 5.5297 5.4371 9.7834 Frc consts -- 8.7849 8.8252 18.6897 IR Inten -- 11.7021 28.1901 229.6658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.18 0.03 0.00 -0.15 -0.26 -0.00 -0.01 0.02 0.00 2 6 0.34 -0.10 -0.00 0.07 0.12 0.00 0.02 -0.01 -0.00 3 6 -0.19 0.14 0.00 -0.02 -0.26 -0.00 -0.01 0.04 0.00 4 6 0.20 0.04 0.00 0.17 0.27 -0.00 0.01 -0.05 0.00 5 6 -0.29 0.09 -0.00 -0.09 -0.19 0.00 -0.10 0.01 -0.00 6 6 0.16 -0.18 -0.00 0.01 0.28 0.00 0.05 -0.04 -0.00 7 1 -0.00 0.30 -0.00 0.22 -0.30 0.00 0.02 0.08 -0.00 8 6 -0.04 -0.04 0.00 0.02 0.04 -0.00 0.63 0.31 0.00 9 8 0.05 0.03 0.00 -0.00 -0.00 -0.00 -0.42 -0.18 -0.00 10 1 -0.10 -0.12 -0.00 -0.06 -0.06 0.00 -0.08 -0.51 0.00 11 1 -0.08 -0.28 0.00 -0.34 -0.28 -0.00 0.04 0.00 -0.00 12 1 -0.07 -0.28 -0.00 -0.19 0.24 0.00 0.01 -0.04 -0.00 13 1 -0.51 0.08 -0.00 -0.02 0.16 0.00 -0.02 -0.01 0.00 14 1 -0.06 0.19 0.00 0.29 0.21 -0.00 0.01 0.04 0.00 31 32 33 A' A' A' Frequencies -- 2906.0441 3177.8326 3188.6525 Red. masses -- 1.0838 1.0874 1.0873 Frc consts -- 5.3926 6.4698 6.5134 IR Inten -- 136.3315 5.6910 1.7198 Atom AN X Y Z X Y Z X Y Z 1 6 -0.00 -0.00 0.00 -0.01 0.01 -0.00 -0.03 0.03 0.00 2 6 0.00 0.00 -0.00 -0.00 -0.02 0.00 -0.01 -0.06 -0.00 3 6 0.00 0.00 -0.00 0.03 0.01 0.00 0.02 0.01 0.00 4 6 0.00 -0.00 0.00 -0.06 0.05 0.00 0.02 -0.02 -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 0.01 0.00 0.00 7 1 0.01 -0.00 0.00 -0.03 -0.01 0.00 -0.14 -0.05 0.00 8 6 -0.06 0.05 -0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 9 8 -0.00 -0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 10 1 0.78 -0.62 0.00 0.01 -0.01 0.00 -0.00 0.00 -0.00 11 1 -0.01 0.01 -0.00 0.66 -0.60 -0.00 -0.24 0.22 0.00 12 1 -0.00 0.00 0.00 -0.35 -0.11 -0.00 -0.24 -0.08 0.00 13 1 0.00 -0.00 0.00 0.04 0.18 0.00 0.15 0.69 0.00 14 1 0.00 -0.00 -0.00 0.08 -0.07 0.00 0.41 -0.38 -0.00 34 35 36 A' A' A' Frequencies -- 3200.3328 3210.6185 3220.1879 Red. masses -- 1.0911 1.0957 1.0945 Frc consts -- 6.5844 6.6545 6.6870 IR Inten -- 19.5605 19.4409 7.2215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.04 -0.00 0.02 -0.01 0.00 -0.03 0.03 0.00 2 6 0.01 0.02 0.00 -0.01 -0.05 -0.00 0.00 0.02 -0.00 3 6 -0.05 -0.02 -0.00 -0.06 -0.02 -0.00 0.01 0.00 0.00 4 6 -0.01 0.01 0.00 -0.01 0.01 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 0.02 0.01 -0.00 -0.03 -0.01 -0.00 -0.07 -0.03 -0.00 7 1 -0.26 -0.08 -0.00 0.31 0.10 -0.00 0.84 0.29 0.00 8 6 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 -0.00 -0.00 9 8 -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 0.15 -0.14 -0.00 0.14 -0.13 -0.00 -0.02 0.01 0.00 12 1 0.56 0.18 0.00 0.63 0.20 0.00 -0.11 -0.04 -0.00 13 1 -0.06 -0.28 -0.00 0.12 0.58 -0.00 -0.04 -0.17 0.00 14 1 0.50 -0.45 0.00 -0.19 0.17 0.00 0.29 -0.26 -0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 8 and mass 15.99491 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 -- 345.029278 1157.171360 1502.200638 X 0.384349 0.923188 0.000000 Y 0.923188 -0.384349 0.000000 Z 0.000000 0.000000 1.000000 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.25103 0.07485 0.05766 Rotational constants (GHZ): 5.23069 1.55961 1.20140 Zero-point vibrational energy 289329.6 (Joules/Mol) 69.15143 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 179.92 318.04 345.63 603.88 637.53 (Kelvin) 672.48 907.18 952.94 1012.99 1100.47 1212.32 1249.55 1352.98 1414.91 1450.05 1465.25 1491.22 1512.34 1597.24 1718.11 1724.79 1776.31 1938.28 1971.88 2073.87 2161.95 2215.01 2362.58 2388.07 2590.74 4181.15 4572.19 4587.76 4604.57 4619.36 4633.13 Zero-point correction= 0.110200 (Hartree/Particle) Thermal correction to Energy= 0.116489 Thermal correction to Enthalpy= 0.117433 Thermal correction to Gibbs Free Energy= 0.079679 Sum of electronic and zero-point Energies= -345.463242 Sum of electronic and thermal Energies= -345.456953 Sum of electronic and thermal Enthalpies= -345.456009 Sum of electronic and thermal Free Energies= -345.493763 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 73.098 23.824 79.460 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.893 Rotational 0.889 2.981 27.886 Vibrational 71.321 17.862 11.682 Vibration 1 0.610 1.928 3.021 Vibration 2 0.648 1.809 1.950 Vibration 3 0.657 1.779 1.801 Vibration 4 0.782 1.427 0.893 Vibration 5 0.803 1.376 0.817 Vibration 6 0.825 1.322 0.745 Q Log10(Q) Ln(Q) Total Bot 0.223911D-36 -36.649925 -84.389571 Total V=0 0.109252D+15 14.038430 32.324681 Vib (Bot) 0.188178D-49 -49.725431 -114.497037 Vib (Bot) 1 0.163225D+01 0.212786 0.489957 Vib (Bot) 2 0.894444D+00 -0.048447 -0.111553 Vib (Bot) 3 0.816146D+00 -0.088232 -0.203162 Vib (Bot) 4 0.418445D+00 -0.378362 -0.871211 Vib (Bot) 5 0.389169D+00 -0.409862 -0.943743 Vib (Bot) 6 0.361671D+00 -0.441687 -1.017021 Vib (V=0) 0.918172D+01 0.962924 2.217215 Vib (V=0) 1 0.220711D+01 0.343824 0.791684 Vib (V=0) 2 0.152471D+01 0.183187 0.421804 Vib (V=0) 3 0.145713D+01 0.163498 0.376467 Vib (V=0) 4 0.115199D+01 0.061450 0.141494 Vib (V=0) 5 0.113360D+01 0.054461 0.125401 Vib (V=0) 6 0.111709D+01 0.048090 0.110731 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.429210D+08 7.632670 17.574872 Rotational 0.277228D+06 5.442836 12.532594 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000012495 -0.000000000 -0.000032132 2 6 0.000015542 0.000000000 0.000020680 3 6 -0.000016840 0.000000000 0.000005404 4 6 0.000054029 -0.000000000 -0.000016957 5 6 -0.000046221 -0.000000000 -0.000014012 6 6 0.000010235 0.000000000 0.000003475 7 1 -0.000004747 -0.000000000 -0.000001072 8 6 0.000031821 0.000000000 0.000040912 9 8 -0.000010836 0.000000000 0.000013791 10 1 -0.000030225 -0.000000000 -0.000021202 11 1 -0.000003924 -0.000000000 0.000000110 12 1 0.000003023 0.000000000 0.000000739 13 1 -0.000007018 -0.000000000 -0.000009650 14 1 -0.000007334 0.000000000 0.000009914 ------------------------------------------------------------------- Cartesian Forces: Max 0.000054029 RMS 0.000017270 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000040974 RMS 0.000010909 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 --- 0.00699 0.01582 0.01744 0.01772 0.02147 Eigenvalues --- 0.02402 0.02568 0.02725 0.02796 0.02820 Eigenvalues --- 0.07744 0.10998 0.11360 0.11846 0.12560 Eigenvalues --- 0.12855 0.14394 0.18079 0.19252 0.19373 Eigenvalues --- 0.19659 0.22861 0.29050 0.30320 0.31524 Eigenvalues --- 0.35722 0.36026 0.36091 0.36285 0.36677 Eigenvalues --- 0.41464 0.42180 0.46801 0.47272 0.51403 Eigenvalues --- 0.85833 Angle between quadratic step and forces= 24.64 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009702 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 8.29D-15 for atom 14. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64593 0.00001 0.00000 0.00005 0.00005 2.64598 R2 2.62798 -0.00001 0.00000 -0.00004 -0.00004 2.62794 R3 2.05325 0.00000 0.00000 0.00000 0.00000 2.05325 R4 2.63953 0.00000 0.00000 -0.00002 -0.00002 2.63951 R5 2.05381 0.00000 0.00000 0.00000 0.00000 2.05382 R6 2.63458 0.00001 0.00000 0.00005 0.00005 2.63463 R7 2.05295 0.00000 0.00000 0.00000 0.00000 2.05296 R8 2.64725 -0.00001 0.00000 -0.00003 -0.00003 2.64722 R9 2.05642 -0.00000 0.00000 -0.00002 -0.00002 2.05640 R10 2.65223 -0.00001 0.00000 -0.00004 -0.00004 2.65219 R11 2.79741 -0.00002 0.00000 -0.00005 -0.00005 2.79736 R12 2.05184 0.00000 0.00000 0.00000 0.00000 2.05184 R13 2.29833 -0.00001 0.00000 -0.00000 -0.00000 2.29833 R14 2.10385 -0.00004 0.00000 -0.00012 -0.00012 2.10373 A1 2.09400 -0.00000 0.00000 -0.00000 -0.00000 2.09400 A2 2.09340 -0.00001 0.00000 -0.00012 -0.00012 2.09328 A3 2.09579 0.00001 0.00000 0.00012 0.00012 2.09591 A4 2.10077 0.00001 0.00000 0.00005 0.00005 2.10082 A5 2.09134 -0.00002 0.00000 -0.00014 -0.00014 2.09120 A6 2.09108 0.00001 0.00000 0.00009 0.00009 2.09117 A7 2.08899 -0.00001 0.00000 -0.00004 -0.00004 2.08895 A8 2.09681 0.00001 0.00000 0.00003 0.00003 2.09684 A9 2.09739 0.00000 0.00000 0.00000 0.00000 2.09740 A10 2.09727 -0.00002 0.00000 -0.00006 -0.00006 2.09720 A11 2.10026 0.00001 0.00000 0.00002 0.00002 2.10027 A12 2.08566 0.00001 0.00000 0.00005 0.00005 2.08571 A13 2.09270 0.00003 0.00000 0.00013 0.00013 2.09283 A14 2.09132 -0.00004 0.00000 -0.00021 -0.00021 2.09111 A15 2.09917 0.00001 0.00000 0.00008 0.00008 2.09925 A16 2.09265 -0.00001 0.00000 -0.00007 -0.00007 2.09258 A17 2.12206 0.00000 0.00000 0.00002 0.00002 2.12208 A18 2.06847 0.00001 0.00000 0.00006 0.00006 2.06852 A19 2.17820 -0.00001 0.00000 -0.00004 -0.00004 2.17815 A20 1.99927 0.00001 0.00000 0.00003 0.00003 1.99930 A21 2.10572 0.00001 0.00000 0.00002 0.00002 2.10574 D1 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D2 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D3 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D4 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 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 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D8 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D9 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D10 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D11 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D12 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D13 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D14 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D15 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D16 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D17 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 D18 3.14159 0.00000 0.00000 -0.00000 0.00000 3.14159 D19 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D20 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 D21 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 D22 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D23 3.14159 -0.00000 0.00000 -0.00000 0.00000 3.14159 D24 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D25 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 D26 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D27 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 D28 3.14159 -0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000293 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-1.643407D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4002 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3907 -DE/DX = 0.0 ! ! R3 R(1,14) 1.0865 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3968 -DE/DX = 0.0 ! ! R5 R(2,13) 1.0868 -DE/DX = 0.0 ! ! R6 R(3,4) 1.3942 -DE/DX = 0.0 ! ! R7 R(3,12) 1.0864 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4009 -DE/DX = 0.0 ! ! R9 R(4,11) 1.0882 -DE/DX = 0.0 ! ! R10 R(5,6) 1.4035 -DE/DX = 0.0 ! ! R11 R(5,8) 1.4803 -DE/DX = 0.0 ! ! R12 R(6,7) 1.0858 -DE/DX = 0.0 ! ! R13 R(8,9) 1.2162 -DE/DX = 0.0 ! ! R14 R(8,10) 1.1133 -DE/DX = 0.0 ! ! A1 A(2,1,6) 119.9773 -DE/DX = 0.0 ! ! A2 A(2,1,14) 119.9428 -DE/DX = 0.0 ! ! A3 A(6,1,14) 120.0799 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.3653 -DE/DX = 0.0 ! ! A5 A(1,2,13) 119.8248 -DE/DX = 0.0 ! ! A6 A(3,2,13) 119.8099 -DE/DX = 0.0 ! ! A7 A(2,3,4) 119.69 -DE/DX = 0.0 ! ! A8 A(2,3,12) 120.1382 -DE/DX = 0.0 ! ! A9 A(4,3,12) 120.1717 -DE/DX = 0.0 ! ! A10 A(3,4,5) 120.1644 -DE/DX = 0.0 ! ! A11 A(3,4,11) 120.3358 -DE/DX = 0.0 ! ! A12 A(5,4,11) 119.4998 -DE/DX = 0.0 ! ! A13 A(4,5,6) 119.9026 -DE/DX = 0.0 ! ! A14 A(4,5,8) 119.8238 -DE/DX = 0.0 ! ! A15 A(6,5,8) 120.2736 -DE/DX = 0.0 ! ! A16 A(1,6,5) 119.9003 -DE/DX = 0.0 ! ! A17 A(1,6,7) 121.5853 -DE/DX = 0.0 ! ! A18 A(5,6,7) 118.5144 -DE/DX = 0.0 ! ! A19 A(5,8,9) 124.8014 -DE/DX = 0.0 ! ! A20 A(5,8,10) 114.5497 -DE/DX = 0.0 ! ! A21 A(9,8,10) 120.6489 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,2,13) 180.0 -DE/DX = 0.0 ! ! D3 D(14,1,2,3) 180.0 -DE/DX = 0.0 ! ! D4 D(14,1,2,13) 0.0 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D6 D(2,1,6,7) 180.0 -DE/DX = 0.0 ! ! D7 D(14,1,6,5) 180.0 -DE/DX = 0.0 ! ! D8 D(14,1,6,7) 0.0 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) 0.0 -DE/DX = 0.0 ! ! D10 D(1,2,3,12) 180.0 -DE/DX = 0.0 ! ! D11 D(13,2,3,4) 180.0 -DE/DX = 0.0 ! ! D12 D(13,2,3,12) 0.0 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.0 -DE/DX = 0.0 ! ! D14 D(2,3,4,11) 180.0 -DE/DX = 0.0 ! ! D15 D(12,3,4,5) 180.0 -DE/DX = 0.0 ! ! D16 D(12,3,4,11) 0.0 -DE/DX = 0.0 ! ! D17 D(3,4,5,6) 0.0 -DE/DX = 0.0 ! ! D18 D(3,4,5,8) 180.0 -DE/DX = 0.0 ! ! D19 D(11,4,5,6) 180.0 -DE/DX = 0.0 ! ! D20 D(11,4,5,8) 0.0 -DE/DX = 0.0 ! ! D21 D(4,5,6,1) 0.0 -DE/DX = 0.0 ! ! D22 D(4,5,6,7) 180.0 -DE/DX = 0.0 ! ! D23 D(8,5,6,1) 180.0 -DE/DX = 0.0 ! ! D24 D(8,5,6,7) 0.0 -DE/DX = 0.0 ! ! D25 D(4,5,8,9) 180.0 -DE/DX = 0.0 ! ! D26 D(4,5,8,10) 0.0 -DE/DX = 0.0 ! ! D27 D(6,5,8,9) 0.0 -DE/DX = 0.0 ! ! D28 D(6,5,8,10) 180.0 -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 0.129931D+01 0.330252D+01 0.110160D+02 x -0.639723D+00 -0.162601D+01 -0.542380D+01 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.113091D+01 0.287449D+01 0.958826D+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 0.703799D+02 0.104292D+02 0.116041D+02 aniso 0.693304D+02 0.102737D+02 0.114310D+02 xx 0.945629D+02 0.140128D+02 0.155913D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.260095D+02 0.385421D+01 0.428838D+01 zx -0.110314D+02 -0.163469D+01 -0.181884D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.905672D+02 0.134207D+02 0.149325D+02 ---------------------------------------------------------------------- Dipole orientation: 6 0.05014940 -0.00000000 -0.01558991 6 1.38218761 -0.00000000 2.27059073 6 4.02171280 0.00000000 2.27695738 6 5.33215499 0.00000000 -0.00859054 6 4.00823569 0.00000000 -2.30100992 6 1.35601064 -0.00000000 -2.29616273 1 0.37321105 -0.00000000 -4.09731391 6 5.41407648 0.00000000 -4.71950753 8 4.44168086 0.00000000 -6.80199868 1 7.50781718 0.00000000 -4.51350619 1 7.38849246 0.00000000 -0.02680678 1 5.04819026 0.00000000 4.05486668 1 0.35689371 -0.00000000 4.05017422 1 -2.00307197 -0.00000000 -0.00539933 Electric dipole moment (dipole orientation): (Debye = 10**-18 statcoulomb cm , SI units = C m) (au) (Debye) (10**-30 SI) Tot 0.129931D+01 0.330252D+01 0.110160D+02 x 0.000000D+00 0.000000D+00 0.000000D+00 y 0.000000D+00 0.000000D+00 0.000000D+00 z 0.129931D+01 0.330252D+01 0.110160D+02 Dipole polarizability, Alpha (dipole orientation). (esu units = cm**3 , SI units = C**2 m**2 J**-1) Alpha(0;0): (au) (10**-24 esu) (10**-40 SI) iso 0.703799D+02 0.104292D+02 0.116041D+02 aniso 0.693304D+02 0.102737D+02 0.114310D+02 xx 0.841394D+02 0.124682D+02 0.138727D+02 yx 0.000000D+00 0.000000D+00 0.000000D+00 yy 0.260095D+02 0.385421D+01 0.428838D+01 zx -0.739540D+01 -0.109588D+01 -0.121934D+01 zy 0.000000D+00 0.000000D+00 0.000000D+00 zz 0.100991D+03 0.149653D+02 0.166511D+02 ---------------------------------------------------------------------- Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\Freq\RB3LYP\6-31G(d)\C7H6O1\BESSELMAN\13-Feb-2024 \0\\#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Fr eq\\C7H6O benzaldehyde\\0,1\C,0.0271602927,0.,0.005885519\C,0.04503709 14,0.,1.4059374604\C,1.2591238909,0.,2.0965816542\C,2.4581889791,0.,1. 3853028613\C,2.4456771538,0.,-0.0155072681\C,1.2228191986,0.,-0.704295 3206\H,1.2394277078,0.,-1.7899543859\C,3.7233213336,0.,-0.7631661905\O 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65,0.00000733,0.,-0.00000991\\\@ The archive entry for this job was punched. LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 2 minutes 28.1 seconds. Elapsed time: 0 days 0 hours 2 minutes 28.6 seconds. File lengths (MBytes): RWF= 34 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 16 at Tue Feb 13 07:51:07 2024.